CCCBDB List of Species with completed calculations

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List of which calculations are completed at CISD /3-21G

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	Sn	Tin atom
127	Sn⁺	Tin cation
128	CH	Methylidyne	²Π_1/2	C_∞v
129	CH	Methylidyne	⁴Σ^-	C_∞v
130	CH^-	methylidyne anion	³Σ	C_∞v
131	CH⁺	Methylidyne cation	¹Σ	C_∞v
132	SiH	Silylidyne	²Π	C_∞v
133	SiH^-	silicon monohydride anion	³Σ	C_∞v
134	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
135	GeH	germylidene	²Π	C_∞v
136	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
137	CH₂	Methylene	³B₁	C_2v
138	CH₂	Methylene	³Σ_G	D_∞h
139	CH₂	Methylene	¹A₁	C_2v
140	CH₂^-	methylene anion	²B₁	C_2v
141	CH₂⁺	methylene cation	²A₁	C_2v
142	CH₂⁺	methylene cation	²Π	D_∞h
143	SiH₂	silicon dihydride	¹A₁	C_2v
144	SiH₂	silicon dihydride	³B₁	C_2v
145	SiH₂^-	silicon dihydride anion	²B₁	C_2v
146	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
147	GeH₂	germylene	¹A₁	C_2v
148	GeH₂^-	germylene anion	²B₁	C_2v
149	CH₃	Methyl radical	²A₁	D_3h
150	CH₃^-	methyl anion	¹A₁	C_3v
151	CH₃⁺	methyl cation	¹A₁^'	D_3h
152	SiH₃	Silyl radical	²A₁	C_3v
153	SiH₃^-	Silyl anion	¹A₁	C_3v
154	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
155	GeH₃	Germyl radical	²A₁	C_3v
156	GeH₃⁺	germyl cation	¹A₁^'	D_3h
157	CD₄	methane-d4	¹A₁	T_d
158	CH₂D₂	methane-d2	¹A₁	C_2v
159	CH₃D	methane-d	¹A₁	C_3v
160	CH₄	Methane	¹A₁	T_d
161	CH₄^-	Methane anion	²A₁	T_d
162	CH₄^-	Methane anion	²A₁	C_3v
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	GeH₄	Germane	¹A₁	T_d
170	SnH₄	Stannane
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N^-	Nitrogen atom anion	³S	K_h
174	N⁺	Nitrogen atom cation	³P	K_h
175	P	Phosphorus atom	⁴S	K_h
176	P^-	Phosphorus atom anion	³P	K_h
177	P⁺	Phosphorus atom cation	³P	K_h
178	V	Vanadium atom	⁴F	K_h
179	V⁺	Vanadium atom cation	⁵D	K_h
180	As	Arsenic atomic	⁴S	K_h
181	As^-	Arsenic anion	³P	K_h
182	As⁺	Arsenic cation	³P	K_h
183	Sb	Antimony atom
184	NH	Imidogen	³Σ^-	C_∞v
185	NH	Imidogen	¹Σ⁺	C_∞v
186	NH^-	Imidogen anion	²Π	C_∞v
187	NH⁺	imidogen cation	²Π	C_∞v
188	PH	phosphorus monohydride	³Σ^-	C_∞v
189	PH	phosphorus monohydride	¹Δ	C_∞v
190	PH^-	phosphorus monohydride anion	²Π	C_∞v
191	PH⁺	phosphorus monohydride cation	²Π	C_∞v
192	AsH	Arsenic monohydride	³Σ	C_∞v
193	AsH	Arsenic monohydride	¹Σ	C_∞v
194	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
195	SbH	Antimony monohydride
196	ND₂	Amidogen-d2	²B₁	C_2v
197	NH₂	Amino radical	²B₁	C_2v
198	NH₂^-	amino anion	¹A₁	C_2v
199	NH₂⁺	Amino cation	³B₁	C_2v
200	NH₂⁺	Amino cation	¹A₁	C_2v
201	PH₂	Phosphino radical	²B₁	C_2v
202	PH₂^-	Phosphino anion	¹A₁	C_2v
203	PH₂⁺	Phosphino cation	¹A₁	C_2v
204	AsH₂	Arsenic dihydride	²A₁	C_2v
205	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
206	ND₃	Ammonia-d3	¹A₁	C_3v
207	NH₃	Ammonia	¹A₁	C_3v
208	NH₃^-	Ammonia anion	²A₁	C_3v
209	NH₃⁺	ammonia cation	²A₂^"	D_3h
210	PH₃	Phosphine	¹A₁	C_3v
211	PH₃⁺	Phosphine cation	²A₁	C_3v
212	AsH₃	Arsine	¹A₁	C_3v
213	AsH₃⁺	Arsine cation	²A₁	C_3v
214	SbH₃	Stibine
215	AsH₄⁺	Arsonium
216	NH₄	Ammonium radical
217	NH₄⁺	ammonium cation	¹A₁	T_d
218	PH₄	Phosphoranyl radical
219	PH₄⁺	phosphonium cation
220	O	Oxygen atom	³S	K_h
221	O^-	Oxygen atom anion	²P	K_h
222	O⁺	Oxygen atom cation	⁴S	K_h
223	S	Sulfur atom	³P	K_h
224	S	Sulfur atom
225	S^-	Sulfur atom anion	²P	K_h
226	S⁺	Sulfur atom cation	⁴S	K_h
227	Se	Selenium atom	³P	K_h
228	Se^-	Selenium atom anion	²P	K_h
229	Se⁺	Selenium atom cation	⁴S	K_h
230	Te	Tellurium atom
231	Te⁺	Tellurium atom cation
232	DO	Hydroxyl-d	²Π	C_∞v
233	OH	Hydroxyl radical	²Π	C_∞v
234	OH^-	hydroxide anion	¹Σ	C_∞v
235	OH⁺	hydoxyl cation	³Σ	C_∞v
236	OH⁺	hydoxyl cation	¹Σ	C_∞v
237	DS	Mercapto-d	²Π	C_∞v
238	HS	Mercapto radical	²Π	C_∞v
239	HS^-	mercapto anion	¹Σ	C_∞v
240	HS⁺	sulfur monohydride cation	³Σ	C_∞v
241	CrH	Chromium hydride	⁶Σ	C_∞v
242	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
243	HSe	Selenium monohydride	²Π	C_∞v
244	HSe^-	selenium monohydride anion	¹Σ	C_∞v
245	HSe⁺	selenium monohydride cation	³Σ	C_∞v
246	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
247	TeH	Telluryl radical
248	D₂O	Deuterium oxide	¹A₁	C_2v
249	H₂O	Water	¹A₁	C_2v
250	H₂O^-	water anion	²A₁	C_2v
251	H₂O^-	water anion	²A^'	C_s
252	H₂O⁺	water cation	²B₁	C_2v
253	HDO	Water-d1	¹A₁	C_2v
254	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
255	H₂S	Hydrogen sulfide	¹A₁	C_2v
256	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
257	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
258	H₂Se	Hydrogen selenide	¹A₁	C_2v
259	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
260	H₂Te	Hydrogen Telluride
261	H₃O⁺	hydronium cation	¹A₁	C_3v
262	H₃S⁺	Sulfonium cation	¹A₁	C_3v
263	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
264	F	Fluorine atom	²P	K_h
265	F^-	Fluorine atom anion	¹S	K_h
266	F⁺	Fluorine atom cation	³S	K_h
267	F⁺	Fluorine atom cation	¹D	K_h
268	Cl	Chlorine atom	²P	K_h
269	Cl^-	Chlorine atom anion	¹S	K_h
270	Cl⁺	Chlorine atom cation	³P	K_h
271	Cl⁺	Chlorine atom cation	¹D	K_h
272	Br	Bromine atom	²P	K_h
273	Br^-	Bromine atom anion	¹S	K_h
274	Br⁺	Bromine atom cation	³P	K_h
275	I	Iodine atom	²P	K_h
276	I^-	Iodine atom anion	¹S	K_h
277	I⁺	Iodine atom cation	³P	K_h
278	DF	Hydrofluoric acid-d	¹Σ	C_∞v
279	HF	Hydrogen fluoride	¹Σ	C_∞v
280	HF^-	hydrogen fluoride anion	²Σ	C_∞v
281	HF⁺	hydrogen fluoride cation	²Π	C_∞v
282	DCl	Hydrochloric acid-d	¹Σ	C_∞v
283	HCl	Hydrogen chloride	¹Σ	C_∞v
284	HCl^-	hydrogen chloride anion	²Σ	C_∞v
285	HCl⁺	hydrogen chloride cation	²Π	C_∞v
286	HBr	hydrogen bromide	¹Σ	C_∞v
287	HBr^-	hydrogen bromide anion	²Σ	C_∞v
288	HBr⁺	hydrogen bromide cation	²Π	C_∞v
289	HI	Hydrogen iodide	¹Σ	C_∞v
290	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
291	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
292	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
293	Ne	Neon atom	¹S	K_h
294	Ne	Neon atom
295	Ne^-	Neon atom anion	²S	K_h
296	Ne⁺	Neon atom cation	²P	K_h
297	Ar	Argon atom	¹S	K_h
298	Ar^-	Argon atom anion	²S	K_h
299	Ar⁺	Argon atom cation	²P	K_h
300	Kr	Krypton atom	¹S	K_h
301	Kr⁺	Krypton cation	²P	K_h
302	Xe	Xenon atom	¹S	K_h
303	HeLi⁺	Helium Lithium cation
304	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
305	ArH⁺	Argon hydride cation	¹Σ	C_∞v
306	KrH⁺	Protonated Krypton	¹Σ	C_∞v
307	XeH⁺	Xenon, protonated	¹Σ	C_∞v
308	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
309	Li₂	Lithium diatomic	¹Σ_g	D_∞v
310	NaLi	lithium sodium	¹Σ	C_∞v
311	NaLi⁺	lithium sodium cation	²Σ	C_∞v
312	LiK	Lithium Potassium	¹Σ	C_∞v
313	Na₂	Sodium diatomic	¹Σ_g	D_∞h
314	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
315	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
316	NaK	Sodium Potassium	¹Σ	C_∞v
317	NaK⁺	Sodium Potassium diatomic cation		1
318	K₂	Potassium diatomic	¹Σ_g	D_∞h
319	Cu₂	Copper diatomic	¹Σ_g	D_∞h
320	LiBe	Lithium Beryllium	²Σ	C_∞v
321	LiMg	Lithium magnesium	²Σ	C_∞v
322	NaBe	Sodium Beryllium	²Σ	C_∞v
323	NaMg	Sodium Magnesium	²Σ	C_∞v
324	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
325	Be₂	Beryllium diatomic	³Π_g	D_∞h
326	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
327	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
328	BeMg	Beryllium Magnesium	¹Σ	C_∞v
329	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
330	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
331	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
332	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
333	LiB	Lithium boride	³Π	C_∞v
334	LiAl	Lithium Aluminum
335	NaAl	Sodium aluminum	¹Σ	C_∞v
336	BeB	Beryllium monoboride	²Π	C_∞v
337	B₂	Boron diatomic	³Σ_g	D_∞h
338	B₂	Boron diatomic	¹Σ_g	D_∞h
339	B₂	Boron diatomic	⁵Σ_u	D_∞h
340	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
341	B₂⁺	Boron diatomic cation	²Π	D_∞h
342	BAl	Boron Aluminum	³Σ	C_∞v
343	Al₂	Aluminum diatomic	³Σ_g	D_∞h
344	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
345	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
346	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
347	BGa	Boron Gallium	³Σ	C_∞v
348	AlGa	Aluminum Gallium	³Σ	C_∞v
349	AlGa	Aluminum Gallium	¹Σ	C_∞v
350	Ga₂	Gallium diatomic	³P_iu
351	HBBH	Diborane(2)	³Σ_G	D_∞h
352	LiBH₄	Lithium borohydride	¹A₁	C_3v
353	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
354	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
355	B₂H₆	Diborane	¹A_g	D_2h
356	B₂H₆⁺	Diborane cation
357	Al₂H₆	dialane	¹A_G	D_2h
358	Ga₂H₆	digallane	¹A_G	D_2h
359	LiC	Lithium Carbide	⁴Σ	C_∞v
360	BeC	Beryllium Carbide	³Σ^-	C_∞v
361	BeC	Beryllium Carbide
362	CaC	Calcium monocarbide
363	BC	boron monocarbide	⁴Σ^-	C_∞v
364	BC	boron monocarbide	²Π	C_∞v
365	BC^-	boron monocarbide anion	³Π_u	C_∞v
366	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
367	BC⁺	boron monocarbide cation	¹Σ	C_∞v
368	AlC	Aluminum carbide	⁴Σ	C_∞v
369	BSi	Boron silicide	⁴Σ	C_∞v
370	BSi	Boron silicide	²Σ	C_∞v
371	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
372	C₂	Carbon diatomic	³Π_u	D_∞h
373	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
374	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
375	C₂⁺	carbon diatomic cation	²Π	D_∞h
376	SiC	silicon monocarbide	³Σ	C_∞v
377	SiC	silicon monocarbide	¹Σ	C_∞v
378	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
379	Si₂	Silicon diatomic	³Σ_g	D_∞h
380	Si₂	Silicon diatomic	¹Σ_g	D_∞h
381	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
382	Si₂⁺	silcon diatomic cation	²Π	D_∞h
383	GeC	Germanium monocarbide	¹Σ	C_∞v
384	GeC	Germanium monocarbide
385	SiGe	Silicon Germanium
386	Ge₂	Germanium diatomic	³Σ_g	D_∞h
387	C₂H	Ethynyl radical	²Σ	C_∞v
388	C₂H^-	Ethynyl anion	¹Σ	C_∞v
389	C₂H⁺	Ethynyl cation	³Π	C_∞v
390	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
391	ZnCH₂	Zinc methylene	³B₁	C_2v
392	ZnCH₂	Zinc methylene	¹A₁	C_2v
393	ZnCH₂	Zinc methylene	¹A^'	C_s
394	C₂H₂	Acetylene	¹Σ_g	D_∞h
395	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
396	C₂H₂⁺	acetylene cation
397	CCH₂	vinylidene	¹A₁	C_2v
398	CCH₂	vinylidene	³B₂	C_2v
399	H₂CC^-	vinylidene anion
400	HCCH^-	acetylene anion
401	HCCH^-	acetylene anion
402	Si₂H₂	disilyne
403	Si₂H₂	disilyne
404	Si₂H₂	disilyne
405	Si₂H₂	disilyne
406	CH₃Li	methyl lithium	¹A₁	C_3v
407	CuCH₃	monomethyl copper	¹A₁	C_3v
408	ZnCH₃	Zinc monomethyl	²A₁	C_3v
409	CH₂BH	methyleneborane	¹A₁	C_2v
410	C₂H₃	vinyl	²A^'	C_s
411	C₂H₃^-	vinyl anion	¹A^'	C_s
412	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
413	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
414	C₂H₄	Ethylene	¹A_g	D_2h
415	C₂H₄^-	Ethylene anion	²B_2g	D_2h
416	C₂H₄^-	Ethylene anion	²A_g	C_2h
417	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
418	C₂H₄⁺	Ethylene cation	²B₃	D₂
419	CH₃CH	methylmethylene	³A^"	C_s
420	CH₂SiH₂	silaethylene	¹A₁	C_2v
421	Si₂H₄	Disilene
422	Si₂H₄	Disilene
423	Si₂H₄	Disilene
424	CH₃BH₂	methylborane	¹A^'	C_s
425	C₂H₅	Ethyl radical	²A^'	C_s
426	C₂H₅^-	Ethyl anion	¹A^'	C_s
427	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
428	C₂H₆	Ethane	¹A_1g	D_3d
429	C₂H₆	Ethane	¹A₁^'	D_3h
430	C₂H₆⁺	ethane cation	²B_g	C_2h
431	C₂H₆⁺	ethane cation	²A_g	C_i
432	CH₃SiH₃	methyl silane	¹A₁	C₃
433	Si₂H₆	disilane	¹E_u	D_3d
434	GeH₃CH₃	methyl germane	¹A₁	C_3v
435	C₂H₇⁺	Ethane, protonated	¹A	C₂
436	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
437	LiN	Lithium Nitride	³Σ	C_∞v
438	LiN	Lithium Nitride	¹Σ	C_∞v
439	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
440	LiP	Lithium monophosphide
441	LiP	Lithium monophosphide
442	BeN	Beryllium mononitride	⁴Σ	C_∞v
443	BeN	Beryllium mononitride	²Π	C_∞v
444	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
445	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
446	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
447	MgN	Magnesium Nitride
448	MgN	Magnesium Nitride
449	BN^-	boron nitride anion	²Σ	C_∞v
450	AlN^-	aluminum mononitride anion	²Σ	C_∞v
451	AlN⁺	aluminum mononitride cation	²Π	C_∞v
452	BP	Boron monophosphide	³Π	C_∞v
453	BP	Boron monophosphide	¹Σ	C_∞v
454	AlP	Aluminum monophosphide	³Σ	C_∞v
455	AlP	Aluminum monophosphide	³Π	C_∞v
456	AlP	Aluminum monophosphide	¹Σ	C_∞v
457	GaN	Gallium mononitride	³Π	C_∞v
458	GaN	Gallium mononitride	¹Σ	C_∞v
459	GaP	Gallium monophosphide	³Σ	C_∞v
460	GaP	Gallium monophosphide	¹Σ	C_∞v
461	GaAs	Gallium arsenide	³Π
462	GaAs	Gallium arsenide	¹Σ
463	BN	boron nitride	³Π	C_∞v
464	BN	boron nitride	¹Σ	C_∞v
465	BN⁺	boron nitride cation	²Π	C_∞v
466	AlN	Aluminum nitride	³Π_i	C_∞v
467	CN	Cyano radical	²Σ	C_∞v
468	CN^-	cyanide anion	¹Σ	C_∞v
469	CN⁺	Cyano cation	¹Σ	C_∞v
470	CP	Carbon monophosphide	²Σ	C_∞v
471	CP^-	carbon monophosphide anion	¹Σ	C_∞v
472	CP⁺	carbon monophosphide cation	³Σ	C_∞v
473	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
474	SiN	Silicon nitride	²Σ	C_∞v
475	SiN^-	silicon mononitride anion	¹Σ	C_∞v
476	SiN⁺	silicon mononitride cation	³Π	C_∞v
477	SiP	Silicon monophosphide	²Π	C_∞v
478	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
479	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
480	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
481	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
482	N₂	Nitrogen diatomic
483	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
484	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
485	PN	Phosphorus mononitride	¹Σ	C_∞v
486	PN⁺	phosphorus nitride cation	²Π	C_∞v
487	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
488	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
489	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
490	AsN	Arsenic mononitride	¹Σ	C_∞v
491	AsP	Arsenic monophosphide	¹Σ	C_∞v
492	As₂	Arsenic diatomic	¹Σ_g	D_∞h
493	HNB	hydrogen nitrogen boron	²Σ	C_∞v
494	HCN	Hydrogen cyanide	¹Σ	C_∞v
495	HCN^-	Hydrogen cyanide anion	²A^'	C_s
496	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
497	HNC⁺	hydrogen isocyanide cation
498	HCP	Phosphaethyne	¹Σ	C_∞v
499	HCP⁺	Phosphaethyne cation
500	NNH	Dinitrogen monohydride	²A^'	C_s

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Tin atom

127

Sn⁺

Tin cation

128

Methylidyne

²Π_1/2

C_∞v

129

Methylidyne

⁴Σ^-

C_∞v

130

CH^-

methylidyne anion

³Σ

C_∞v

131

CH⁺

Methylidyne cation

¹Σ

C_∞v

132

SiH

Silylidyne

²Π

C_∞v

133

SiH^-

silicon monohydride anion

³Σ

C_∞v

134

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

135

GeH

germylidene

²Π

C_∞v

136

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

137

CH₂

Methylene

³B₁

C_2v

138

CH₂

Methylene

³Σ_G

D_∞h

139

CH₂

Methylene

¹A₁

C_2v

140

CH₂^-

methylene anion

²B₁

C_2v

141

CH₂⁺

methylene cation

²A₁

C_2v

142

CH₂⁺

methylene cation

²Π

D_∞h

143

SiH₂

silicon dihydride

¹A₁

C_2v

144

SiH₂

silicon dihydride

³B₁

C_2v

145

SiH₂^-

silicon dihydride anion

²B₁

C_2v

146

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

147

GeH₂

germylene

¹A₁

C_2v

148

GeH₂^-

germylene anion

²B₁

C_2v

149

CH₃

Methyl radical

²A₁

D_3h

150

CH₃^-

methyl anion

¹A₁

C_3v

151

CH₃⁺

methyl cation

¹A₁^'

D_3h

152

SiH₃

Silyl radical

²A₁

C_3v

153

SiH₃^-

Silyl anion

¹A₁

C_3v

154

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

155

GeH₃

Germyl radical

²A₁

C_3v

156

GeH₃⁺

germyl cation

¹A₁^'

D_3h

157

CD₄

methane-d4

¹A₁

T_d

158

CH₂D₂

methane-d2

¹A₁

C_2v

159

CH₃D

methane-d

¹A₁

C_3v

160

CH₄

Methane

¹A₁

T_d

161

CH₄^-

Methane anion

²A₁

T_d

162

CH₄^-

Methane anion

²A₁

C_3v

163

CH₄⁺

Methane cation

²B₁

C_2v

164

CH₄⁺

Methane cation

²T₂

T_d

165

CH₄⁺

Methane cation

²B₂

D_2d

166

CHD₃

methane-d3

¹A₁

C_3v

167

SiH₂D₂

silane-d2

168

SiH₄

Silane

¹A₁

T_d

169

GeH₄

Germane

¹A₁

T_d

170

SnH₄

Stannane

171

SiH₅⁺

Silane, protonated

172

Nitrogen atom

⁴S

K_h

173

N^-

Nitrogen atom anion

³S

K_h

174

N⁺

Nitrogen atom cation

³P

K_h

175

Phosphorus atom

⁴S

K_h

176

P^-

Phosphorus atom anion

³P

K_h

177

P⁺

Phosphorus atom cation

³P

K_h

178

Vanadium atom

⁴F

K_h

179

V⁺

Vanadium atom cation

⁵D

K_h

180

Arsenic atomic

⁴S

K_h

181

As^-

Arsenic anion

³P

K_h

182

As⁺

Arsenic cation

³P

K_h

183

Antimony atom

184

Imidogen

³Σ^-

C_∞v

185

Imidogen

¹Σ⁺

C_∞v

186

NH^-

Imidogen anion

²Π

C_∞v

187

NH⁺

imidogen cation

²Π

C_∞v

188

phosphorus monohydride

³Σ^-

C_∞v

189

phosphorus monohydride

¹Δ

C_∞v

190

PH^-

phosphorus monohydride anion

²Π

C_∞v

191

PH⁺

phosphorus monohydride cation

²Π

C_∞v

192

AsH

Arsenic monohydride

³Σ

C_∞v

193

AsH

Arsenic monohydride

¹Σ

C_∞v

194

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

195

SbH

Antimony monohydride

196

ND₂

Amidogen-d2

²B₁

C_2v

197

NH₂

Amino radical

²B₁

C_2v

198

NH₂^-

amino anion

¹A₁

C_2v

199

NH₂⁺

Amino cation

³B₁

C_2v

200

NH₂⁺

Amino cation

¹A₁

C_2v

201

PH₂

Phosphino radical

²B₁

C_2v

202

PH₂^-

Phosphino anion

¹A₁

C_2v

203

PH₂⁺

Phosphino cation

¹A₁

C_2v

204

AsH₂

Arsenic dihydride

²A₁

C_2v

205

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

206

ND₃

Ammonia-d3

¹A₁

C_3v

207

NH₃

Ammonia

¹A₁

C_3v

208

NH₃^-

Ammonia anion

²A₁

C_3v

209

NH₃⁺

ammonia cation

²A₂^"

D_3h

210

PH₃

Phosphine

¹A₁

C_3v

211

PH₃⁺

Phosphine cation

²A₁

C_3v

212

AsH₃

Arsine

¹A₁

C_3v

213

AsH₃⁺

Arsine cation

²A₁

C_3v

214

SbH₃

Stibine

215

AsH₄⁺

Arsonium

216

NH₄

Ammonium radical

217

NH₄⁺

ammonium cation

¹A₁

T_d

218

PH₄

Phosphoranyl radical

219

PH₄⁺

phosphonium cation

220

Oxygen atom

³S

K_h

221

O^-

Oxygen atom anion

²P

K_h

222

O⁺

Oxygen atom cation

⁴S

K_h

223

Sulfur atom

³P

K_h

224

Sulfur atom

225

S^-

Sulfur atom anion

²P

K_h

226

S⁺

Sulfur atom cation

⁴S

K_h

227

Selenium atom

³P

K_h

228

Se^-

Selenium atom anion

²P

K_h

229

Se⁺

Selenium atom cation

⁴S

K_h

230

Tellurium atom

231

Te⁺

Tellurium atom cation

232

Hydroxyl-d

²Π

C_∞v

233

Hydroxyl radical

²Π

C_∞v

234

OH^-

hydroxide anion

¹Σ

C_∞v

235

OH⁺

hydoxyl cation

³Σ

C_∞v

236

OH⁺

hydoxyl cation

¹Σ

C_∞v

237

Mercapto-d

²Π

C_∞v

238

Mercapto radical

²Π

C_∞v

239

HS^-

mercapto anion

¹Σ

C_∞v

240

HS⁺

sulfur monohydride cation

³Σ

C_∞v

241

CrH

Chromium hydride

⁶Σ

C_∞v

242

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

243

HSe

Selenium monohydride

²Π

C_∞v

244

HSe^-

selenium monohydride anion

¹Σ

C_∞v

245

HSe⁺

selenium monohydride cation

³Σ

C_∞v

246

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

247

TeH

Telluryl radical

248

D₂O

Deuterium oxide

¹A₁

C_2v

249

H₂O

Water

¹A₁

C_2v

250

H₂O^-

water anion

²A₁

C_2v

251

H₂O^-

water anion

²A^'

C_s

252

H₂O⁺

water cation

²B₁

C_2v

253

HDO

Water-d1

¹A₁

C_2v

254

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

255

H₂S

Hydrogen sulfide

¹A₁

C_2v

256

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

257

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

258

H₂Se

Hydrogen selenide

¹A₁

C_2v

259

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

260

H₂Te

Hydrogen Telluride

261

H₃O⁺

hydronium cation

¹A₁

C_3v

262

H₃S⁺

Sulfonium cation

¹A₁

C_3v

263

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

264

Fluorine atom

²P

K_h

265

F^-

Fluorine atom anion

¹S

K_h

266

F⁺

Fluorine atom cation

³S

K_h

267

F⁺

Fluorine atom cation

¹D

K_h

268

Chlorine atom

²P

K_h

269

Cl^-

Chlorine atom anion

¹S

K_h

270

Cl⁺

Chlorine atom cation

³P

K_h

271

Cl⁺

Chlorine atom cation

¹D

K_h

272

Bromine atom

²P

K_h

273

Br^-

Bromine atom anion

¹S

K_h

274

Br⁺

Bromine atom cation

³P

K_h

275

Iodine atom

²P

K_h

276

I^-

Iodine atom anion

¹S

K_h

277

I⁺

Iodine atom cation

³P

K_h

278

Hydrofluoric acid-d

¹Σ

C_∞v

279

Hydrogen fluoride

¹Σ

C_∞v

280

HF^-

hydrogen fluoride anion

²Σ

C_∞v

281

HF⁺

hydrogen fluoride cation

²Π

C_∞v

282

DCl

Hydrochloric acid-d

¹Σ

C_∞v

283

HCl

Hydrogen chloride

¹Σ

C_∞v

284

HCl^-

hydrogen chloride anion

²Σ

C_∞v

285

HCl⁺

hydrogen chloride cation

²Π

C_∞v

286

HBr

hydrogen bromide

¹Σ

C_∞v

287

HBr^-

hydrogen bromide anion

²Σ

C_∞v

288

HBr⁺

hydrogen bromide cation

²Π

C_∞v

289

Hydrogen iodide

¹Σ

C_∞v

290

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

291

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

292

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

293

Neon atom

¹S

K_h

294

Neon atom

295

Ne^-

Neon atom anion

²S

K_h

296

Ne⁺

Neon atom cation

²P

K_h

297

Argon atom

¹S

K_h

298

Ar^-

Argon atom anion

²S

K_h

299

Ar⁺

Argon atom cation

²P

K_h

300

Krypton atom

¹S

K_h

301

Kr⁺

Krypton cation

²P

K_h

302

Xenon atom

¹S

K_h

303

HeLi⁺

Helium Lithium cation

304

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

305

ArH⁺

Argon hydride cation

¹Σ

C_∞v

306

KrH⁺

Protonated Krypton

¹Σ

C_∞v

307

XeH⁺

Xenon, protonated

¹Σ

C_∞v

308

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

309

Li₂

Lithium diatomic

¹Σ_g

D_∞v

310

NaLi

lithium sodium

¹Σ

C_∞v

311

NaLi⁺

lithium sodium cation

²Σ

C_∞v

312

LiK

Lithium Potassium

¹Σ

C_∞v

313

Na₂

Sodium diatomic

¹Σ_g

D_∞h

314

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

315

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

316

NaK

Sodium Potassium

¹Σ

C_∞v

317

NaK⁺

Sodium Potassium diatomic cation

318

K₂

Potassium diatomic

¹Σ_g

D_∞h

319

Cu₂

Copper diatomic

¹Σ_g

D_∞h

320

LiBe

Lithium Beryllium

²Σ

C_∞v

321

LiMg

Lithium magnesium

²Σ

C_∞v

322

NaBe

Sodium Beryllium

²Σ

C_∞v

323

NaMg

Sodium Magnesium

²Σ

C_∞v

324

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

325

Be₂

Beryllium diatomic

³Π_g

D_∞h

326

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

327

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

328

BeMg

Beryllium Magnesium

¹Σ

C_∞v

329

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

330

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

331

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

332

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

333

LiB

Lithium boride

³Π

C_∞v

334

LiAl

Lithium Aluminum

335

NaAl

Sodium aluminum

¹Σ

C_∞v

336

BeB

Beryllium monoboride

²Π

C_∞v

337

B₂

Boron diatomic

³Σ_g

D_∞h

338

B₂

Boron diatomic

¹Σ_g

D_∞h

339

B₂

Boron diatomic

⁵Σ_u

D_∞h

340

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

341

B₂⁺

Boron diatomic cation

²Π

D_∞h

342

BAl

Boron Aluminum

³Σ

C_∞v

343

Al₂

Aluminum diatomic

³Σ_g

D_∞h

344

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

345

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

346

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

347

BGa

Boron Gallium

³Σ

C_∞v

348

AlGa

Aluminum Gallium

³Σ

C_∞v

349

AlGa

Aluminum Gallium

¹Σ

C_∞v

350

Ga₂

Gallium diatomic

³P_iu

351

HBBH

Diborane(2)

³Σ_G

D_∞h

352

LiBH₄

Lithium borohydride

¹A₁

C_3v

353

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

354

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

355

B₂H₆

Diborane

¹A_g

D_2h

356

B₂H₆⁺

Diborane cation

357

Al₂H₆

dialane

¹A_G

D_2h

358

Ga₂H₆

digallane

¹A_G

D_2h

359

LiC

Lithium Carbide

⁴Σ

C_∞v

360

BeC

Beryllium Carbide

³Σ^-

C_∞v

361

BeC

Beryllium Carbide

362

CaC

Calcium monocarbide

363

boron monocarbide

⁴Σ^-

C_∞v

364

boron monocarbide

²Π

C_∞v

365

BC^-

boron monocarbide anion

³Π_u

C_∞v

366

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

367

BC⁺

boron monocarbide cation

¹Σ

C_∞v

368

AlC

Aluminum carbide

⁴Σ

C_∞v

369

BSi

Boron silicide

⁴Σ

C_∞v

370

BSi

Boron silicide

²Σ

C_∞v

371

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

372

C₂

Carbon diatomic

³Π_u

D_∞h

373

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

374

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

375

C₂⁺

carbon diatomic cation

²Π

D_∞h

376

SiC

silicon monocarbide

³Σ

C_∞v

377

SiC

silicon monocarbide

¹Σ

C_∞v

378

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

379

Si₂

Silicon diatomic

³Σ_g

D_∞h

380

Si₂

Silicon diatomic

¹Σ_g

D_∞h

381

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

382

Si₂⁺

silcon diatomic cation

²Π

D_∞h

383

GeC

Germanium monocarbide

¹Σ

C_∞v

384

GeC

Germanium monocarbide

385

SiGe

Silicon Germanium

386

Ge₂

Germanium diatomic

³Σ_g

D_∞h

387

C₂H

Ethynyl radical

²Σ

C_∞v

388

C₂H^-

Ethynyl anion

¹Σ

C_∞v

389

C₂H⁺

Ethynyl cation

³Π

C_∞v

390

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

391

ZnCH₂

Zinc methylene

³B₁

C_2v

392

ZnCH₂

Zinc methylene

¹A₁

C_2v

393

ZnCH₂

Zinc methylene

¹A^'

C_s

394

C₂H₂

Acetylene

¹Σ_g

D_∞h

395

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

396

C₂H₂⁺

acetylene cation

397

CCH₂

vinylidene

¹A₁

C_2v

398

CCH₂

vinylidene

³B₂

C_2v

399

H₂CC^-

vinylidene anion

400

HCCH^-

acetylene anion

401

HCCH^-

acetylene anion

402

Si₂H₂

disilyne

403

Si₂H₂

disilyne

404

Si₂H₂

disilyne

405

Si₂H₂

disilyne

406

CH₃Li

methyl lithium

¹A₁

C_3v

407

CuCH₃

monomethyl copper

¹A₁

C_3v

408

ZnCH₃

Zinc monomethyl

²A₁

C_3v

409

CH₂BH

methyleneborane

¹A₁

C_2v

410

C₂H₃

vinyl

²A^'

C_s

411

C₂H₃^-

vinyl anion

¹A^'

C_s

412

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

413

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

414

C₂H₄

Ethylene

¹A_g

D_2h

415

C₂H₄^-

Ethylene anion

²B_2g

D_2h

416

C₂H₄^-

Ethylene anion

²A_g

C_2h

417

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

418

C₂H₄⁺

Ethylene cation

²B₃

D₂

419

CH₃CH

methylmethylene

³A^"

C_s

420

CH₂SiH₂

silaethylene

¹A₁

C_2v

421

Si₂H₄

Disilene

422

Si₂H₄

Disilene

423

Si₂H₄

Disilene

424

CH₃BH₂

methylborane

¹A^'

C_s

425

C₂H₅

Ethyl radical

²A^'

C_s

426

C₂H₅^-

Ethyl anion

¹A^'

C_s

427

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

428

C₂H₆

Ethane

¹A_1g

D_3d

429

C₂H₆

Ethane

¹A₁^'

D_3h

430

C₂H₆⁺

ethane cation

²B_g

C_2h

431

C₂H₆⁺

ethane cation

²A_g

C_i

432

CH₃SiH₃

methyl silane

¹A₁

C₃

433

Si₂H₆

disilane

¹E_u

D_3d

434

GeH₃CH₃

methyl germane

¹A₁

C_3v

435

C₂H₇⁺

Ethane, protonated

¹A

C₂

436

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

437

LiN

Lithium Nitride

³Σ

C_∞v

438

LiN

Lithium Nitride

¹Σ

C_∞v

439

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

440

LiP

Lithium monophosphide

441

LiP

Lithium monophosphide

442

BeN

Beryllium mononitride

⁴Σ

C_∞v

443

BeN

Beryllium mononitride

²Π

C_∞v

444

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

445

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

446

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

447

MgN

Magnesium Nitride

448

MgN

Magnesium Nitride

449

BN^-

boron nitride anion

²Σ

C_∞v

450

AlN^-

aluminum mononitride anion

²Σ

C_∞v

451

AlN⁺

aluminum mononitride cation

²Π

C_∞v

452

Boron monophosphide

³Π

C_∞v

453

Boron monophosphide

¹Σ

C_∞v

454

AlP

Aluminum monophosphide

³Σ

C_∞v

455

AlP

Aluminum monophosphide

³Π

C_∞v

456

AlP

Aluminum monophosphide

¹Σ

C_∞v

457

GaN

Gallium mononitride

³Π

C_∞v

458

GaN

Gallium mononitride

¹Σ

C_∞v

459

GaP

Gallium monophosphide

³Σ

C_∞v

460

GaP

Gallium monophosphide

¹Σ

C_∞v

461

GaAs

Gallium arsenide

³Π

462

GaAs

Gallium arsenide

¹Σ

463

boron nitride

³Π

C_∞v

464

boron nitride

¹Σ

C_∞v

465

BN⁺

boron nitride cation

²Π

C_∞v

466

AlN

Aluminum nitride

³Π_i

C_∞v

467

Cyano radical

²Σ

C_∞v

468

CN^-

cyanide anion

¹Σ

C_∞v

469

CN⁺

Cyano cation

¹Σ

C_∞v

470

Carbon monophosphide

²Σ

C_∞v

471

CP^-

carbon monophosphide anion

¹Σ

C_∞v

472

CP⁺

carbon monophosphide cation

³Σ

C_∞v

473

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

474

SiN

Silicon nitride

²Σ

C_∞v

475

SiN^-

silicon mononitride anion

¹Σ

C_∞v

476

SiN⁺

silicon mononitride cation

³Π

C_∞v

477

SiP

Silicon monophosphide

²Π

C_∞v

478

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

479

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

480

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

481

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

482

N₂

Nitrogen diatomic

483

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

484

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

485

Phosphorus mononitride

¹Σ

C_∞v

486

PN⁺

phosphorus nitride cation

²Π

C_∞v

487

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

488

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

489

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

490

AsN

Arsenic mononitride

¹Σ

C_∞v

491

AsP

Arsenic monophosphide

¹Σ

C_∞v

492

As₂

Arsenic diatomic

¹Σ_g

D_∞h

493

HNB

hydrogen nitrogen boron

²Σ

C_∞v

494

HCN

Hydrogen cyanide

¹Σ

C_∞v

495

HCN^-

Hydrogen cyanide anion

²A^'

C_s

496

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

497

HNC⁺

hydrogen isocyanide cation

498

HCP

Phosphaethyne

¹Σ

C_∞v

499

HCP⁺

Phosphaethyne cation

500

NNH

Dinitrogen monohydride

²A^'

C_s

501

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

502

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

503

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

504

LiNH₂

lithium amide

505

HBNH

Boranimine

¹Σ

C_∞v

506

CNH₂

Aminomethylidyne radical

²B₂

C_2v

507

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

508

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

509

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

510

HCNH

methyleneazane

²A^'

CS cis

511

HCNH

methyleneazane

²A^'

CS trans

512

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

513

H₂NN

Isodiazene

514

N₂H₂

(E)-diazene

¹A_g

C_2h

515

N₂H₂

(Z)-Diazene

¹A₁

C_2v

516

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

517

CH₂NH

Methanimine

¹A^'

C_s

518

CH₂NH⁺

Methanimine cation

519

CHNH₂

aminomethylene

520

CHNH₂⁺

Aminocarbene cation

521

CH₂PH

Phosphaethene

¹A^'

C_s

522

BH₂NH₂

Boranamine

523

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

524

N₂H₄

Hydrazine

¹A

C₂

525

N₂H₄⁺

hydrazine cation

²A_G

C_2h

526

P₂H₄

Diphosphine

¹A

C₂

527

CH₃NH₂

methyl amine

¹A^'

C_s

528

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

529

CH₃PH₂

Methyl phosphine

¹A^'

C_s

530

SiH₃NH₂

Silane, amino

531

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

532

BH₃PH₃

borane phosphine

533

BH₃NH₃

borane ammonia

¹A₁

C_3v

534

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

535

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

536

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

537

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

538

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

539

N₂H₇⁺

ammonia ammonium dimer

540

LiO

lithium oxide

²Σ

C_∞v

541

LiO^-

lithium oxide anion

¹Σ

C_∞v

542

LiO^-

lithium oxide anion

³Σ

C_∞v

543

LiO⁺

lithium oxide cation

³Σ

C_∞v

544

LiO⁺

lithium oxide cation

¹Σ

C_∞v

545

LiS

Lithium monosulfide

²Π

C_∞v

546

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

547

NaO

sodium monoxide

²Σ

C_∞v

548

NaO⁺

sodium oxide cation

³Σ

C_∞v

549

Potassium monoxide

²Σ

C_∞v

550

KO⁺

Potassium monoxide cation

³Σ

C_∞v

551

NaS

Sodium sulfide

²Π

C_∞v

552

CuO

Copper Monoxide

²Π

C_∞v

553

LiSe

Lithium monoselenide

554

BeO

beryllium oxide

¹Σ

C_∞v

555

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

556

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

557

BeS

beryllium sulfide

¹Σ

C_∞v

558

MgO

magnesium oxide

¹Σ⁺

C_∞v

559

MgO^-

magnesium oxide anion

²Σ

C_∞v

560

MgO⁺

magnesium oxide cation

²Π

C_∞v

561

CaO

Calcium monoxide

¹Σ

C_∞v

562

MgS^-

magnesium sulfide anion

²Σ

C_∞v

563

MgS⁺

magnesium sulfide cation

²Π

C_∞v

564

CaS

Calcium sulfide

¹Σ

C_∞v

565

ZnO

zinc monoxide

¹Σ

C_∞v

566

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

567

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

568

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

569

boron monoxide

²Σ

C_∞v

570

BO^-

boron monoxide anion

¹Σ

C_∞v

571

AlO

Aluminum monoxide

²Σ

C_∞v

572

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

573

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

574

boron sulfide

²Σ

C_∞v

575

BS^-

boron monosulfide anion

¹Σ

C_∞v

576

BS⁺

boron monosulfide cation

¹Σ

C_∞v

577

AlS

Aluminum sulfide

²Σ

C_∞v

578

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

579

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

580

ScO

Scandium monoxide

²Σ

C_∞v

581

GaO

Gallium monoxide

²Σ

C_∞v

582

GaS

Gallium monosulfide

583

BO⁺

boron monoxide cation

¹Σ

C_∞v

584

Carbon monoxide

¹Σ

C_∞v

585

Carbon monoxide

³Π

C_∞v

586

CO^-

carbon monoxide anion

²Π

C_∞v

587

CO⁺

carbon monoxide cation

²Σ

C_∞v

588

carbon monosulfide

¹Σ

C_∞v

589

CS^-

carbon monosulfide anion

²Π

C_∞v

590

CS⁺

carbon monosulfide cation

²Σ

C_∞v

591

SiO

Silicon monoxide

¹Σ

C_∞v

592

SiO^-

silicon monoxide anion

²Π

C_∞v

593

SiO⁺

silicon monoxide cation

²Σ

C_∞v

594

SiS

silicon monosulfide

¹Σ

C_∞v

595

SiS^-

silicon monosulfide anion

²Π

C_∞v

596

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

597

TiO

Titanium monoxide

³Δ

C_∞v

598

CSe

Carbon monoselenide

¹Σ

C_∞v

599

CSe^-

Carbon monoselenide anion

²Π

C_∞v

600

GeO

Germanium monoxide

¹Σ

C_∞v

601

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

602

GeS

Germanium monosulfide

¹Σ

C_∞v

603

SiSe

Silicon Monoselenide

604

SiSe⁺

Silicon Monoselenide cation

605

GeSe

Germanium monoselenide

606

Nitric oxide

²Π

C_∞v

607

NO^-

nitric oxide anion

³Σ

C_∞v

608

NO^-

nitric oxide anion

¹Δ

C_∞v

609

NO⁺

nitric oxide cation

¹Σ

C_∞v

610

Mononitrogen monosulfide

²Π

C_∞v

611

NS^-

nitrogen sulfide anion

³Σ

C_∞v

612

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

613

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

614

Phosphorus monoxide

²Π

C_∞v

615

PO^-

phosphorus monoxide anion

³Σ

C_∞v

616

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

617

phosphorus sulfide

²Σ

C_∞v

618

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

619

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

620

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

621

Vanadium monoxide

⁴Σ^-

622

AsO

Arsenic monoxide

²Π

C_∞v

623

NSe

Nitrogen monoselenide

²Π

C_∞v

624

AsS

Arsenic monosulfide

²Π

C_∞v

625

PSe

Phosphorus monoselenide

²Π

C_∞v

626

AsSe

Arsenic monoselenide

²Π

C_∞v

627

O₂

Oxygen diatomic

³Σ_g

D_∞h

628

O₂

Oxygen diatomic

¹Δ_g

D_∞h

629

O₂^-

oxygen diatomic anion

²Π

D_∞h

630

O₂^--

dioxygen dianion

631

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

632

Sulfur monoxide

³Σ

C_∞v

633

Sulfur monoxide

¹Σ

C_∞v

634

SO^-

sulfur monoxide anion

²Π

C_∞v

635

SO⁺

sulfur monoxide cation

²Π

C_∞v

636

S₂

Sulfur diatomic

³Σ_g

D_∞h

637

S₂

Sulfur diatomic

¹Σ

D_∞h

638

S₂^-

sulfur diatomic anion

²Π

D_∞h

639

S₂⁺

sulfur diatomic cation

²Π

D_∞h

640

SeO

Selenium monoxide

³Σ

C_∞v

641

SeO

Selenium monoxide

¹?

C_∞v

642

SeO^-

selenium monoxide anion

²Π

C_∞v

643

SeO⁺

selenium monoxide cation

²Π

C_∞v

644

SeS

Selenium monosulfide

³Σ

C_∞v

645

SeS^-

selenium monosulfide anion

²Π

C_∞v

646

SeS⁺

selenium monosulfide cation

²Π

C_∞v

647

TeO

Tellurium monoxide

648

Se₂

Selenium diatomic

³Σ_g

D_∞h

649

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

650

Se₂^-

selenium diatomic anion

²Π

D_∞h

651

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

652

Te₂

Tellurium diatomic

653

LiOH

lithium hydroxide

¹Σ

C_∞v

654

NaOH

sodium hydroxide

¹Σ

C_∞v

655

KOH

Potassium hydroxide

¹Σ

C_∞v

656

BeOH

beryllium monohydroxide

²A^'

C_s

657

BeOH

beryllium monohydroxide

²Σ

C_∞v

658

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

659

HBO

Boron hydride oxide

¹Σ

C_∞v

660

HBS

hydrogen boron sulfide

¹Σ

C_∞v

661

COH

Hydroxymethylidyne

662

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

663

HCO

Formyl radical

²A^'

C_s

664

HCO^-

formyl anion

¹A^'

C_s

665

HCO⁺

Formyl cation

¹Σ

C_∞v

666

HCS

Thioformyl radical

²A^'

C_s

667

HCS^-

Thioformyl anion

¹A^'

C_s

668

HCS⁺

Thioformyl cation

¹Σ

C_∞v

669

HNO

Nitrosyl hydride

¹A^'

C_s

670

HNO^-

Nitrosyl hydride anion

²A^"

C_s

671

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

672

NOH

Hydroxyimidogen

³A^"

C_s

673

NOH⁺

O-protonated nitric oxide

²A^'

C_s

674

HNS

Sulfur imide

¹A^'

C_s

675

HNS^-

Sulfur imide anion

²A

C_s

676

HO₂

Hydroperoxy radical

²A^"

C_s

677

HO₂^-

Hydroperoxy anion

¹A^'

C_s

678

HO₂⁺

Hydroperoxy cation

³A^"

C_s

679

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

680

HSO⁺

Sulfur Monoxide, S-protonated

681

SOH

Sulfur Hydroxide

682

SOH⁺

Sulfur Monoxide, protonated

683

HS₂

Thiosulfeno radical

²A^"

C_s

684

H₂CO

Formaldehyde

¹A₁

C_2v

685

H₂CO^-

formaldehyde anion

²A^'

C_s

686

H₂CO^-

formaldehyde anion

687

H₂CO⁺

formaldehyde cation

²B₂

C_2v

688

HOCH

hydroxycarbene

¹A^'

CS trans

689

HOCH

hydroxycarbene

¹A^'

CS cis

690

H₂CS

Thioformaldehyde

¹A₁

C_2v

691

H₂CS^-

thioformaldehyde anion

692

H₂CS^-

thioformaldehyde anion

693

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

694

H₂CSe

Selenoformaldehyde

695

H₂NO

nitroxide

²B₁

C_2v

696

H₂NO

nitroxide

²A^'

C_s

697

H₂O₂

Hydrogen peroxide

¹A

C₂

698

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

699

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

700

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

701

H₂OO

water oxide

702

HOSH

hydrogen thioperoxide

703

H₂S₂

Disulfane

¹A

C₂

704

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

705

H₂Se₂

hydrogen diselenide

706

CH₂OH

Hydroxymethyl radical

²A

C₁

707

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

708

CH₃O

Methoxy radical

²A^'

C₁

709

CH₃O^-

methoxy anion

¹A₁

C_3v

710

CH₃O⁺

Methoxy cation

³A₁

C_3v

711

CH₃S

thiomethoxy

²A^'

C_3v

712

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

713

NH₂OH

hydroxylamine

¹A^'

C_s

714

NH₂OH⁺

Hydroxylamine cation

715

NH₃O

Ammonia Oxide

¹A₁

C_3v

716

H₂POH

Phosphinous acid

¹A₁^'

CS trans

717

H₂POH

Phosphinous acid

¹A₁^'

CS cis

718

H₃PO

Phosphine oxide

¹A₁

C_3v

719

NH₂SH

Thiohydroxylamine

720

NH₂SH

Thiohydroxylamine

721

NH₃S

sulfidoazane

722

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

723

CH₃OH

Methyl alcohol

¹A^'

C_s

724

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

725

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

726

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

727

CH₃OH⁺

Methyl alcohol cation

²A

C₁

728

CH₃SH

Methanethiol

¹A^'

C_s

729

CH₃SH⁺

Methanethiol cation

²A^"

C_s

730

SiH₃OH

silanol

731

NH₂OH₂⁺

protonated hydroxylamine

732

NH₃OH⁺

N-protonated hydroxylamine

733

H₂OH₂O

water dimer

¹A^'

C_s

734

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

735

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

736

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

737

LiF

lithium fluoride

¹Σ

C_∞v

738

LiCl

lithium chloride

¹Σ

C_∞v

739

LiCl^-

lithium chloride anion

²Σ

C_∞v

740

LiCl⁺

lithium chloride cation

²Π

C_∞v

741

NaF

sodium fluoride

¹Σ

C_∞v

742

NaF^-

sodium fluoride anion

²Σ

C_∞v

743

NaF⁺

sodium fluoride cation

²Σ

C_∞v

744

Potassium Fluoride

¹Σ

C_∞v

745

NaCl

Sodium Chloride

¹Σ

C_∞v

746

NaCl^-

sodium chloride anion

²Σ

C_∞v

747

NaCl⁺

sodium chloride cation

²Π

C_∞v

748

KCl

Potassium Chloride

¹Σ

C_∞v

749

CuF

Copper monofluoride

¹Σ

C_∞v

750

LiBr

Lithium Bromide

¹Σ

C_∞v

751

LiBr^-

lithium bromide anion

²Σ

C_∞v

752

LiBr⁺

lithium bromide cation

²Π

C_∞v

753

CuCl

Copper monochloride

¹Σ

C_∞v

754

NaBr

Sodium Bromide

¹Σ

C_∞v

755

NaBr^-

sodium bromide anion

²Σ

C_∞v

756

NaBr⁺

sodium bromide cation

²Π

C_∞v

757

KBr

Potassium Bromide

¹Σ

C_∞v

758

LiI

Lithium Iodide

759

NaI

Sodium Iodide

760

LiF^-

lithium fluoride anion

²Σ

C_∞v

761

LiF⁺

lithium fluoride cation

²Π

C_∞v

762

BeF

Beryllium monofluoride

²Σ

C_∞v

763

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

764

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

765

BeCl

beryllium monochloride

²Σ

C_∞v

766

MgF

Magnesium monofluoride

²Σ

C_∞v

767

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

768

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

769

CaF

Calcium monofluoride

²Σ

C_∞v

770

MgCl

magnesium monochloride

²Σ

C_∞v

771

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

772

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

773

CaCl

calcium monochloride

²Σ

C_∞v

774

TiCl

Titanium Monochloride

⁴Σ

C_∞v

775

ZnF

Zinc monofluoride

²Σ

C_∞v

776

ZnCl

Zinc monochloride

²Σ

C_∞v

777

CaBr

Calcium monobromide

778

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

779

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

780

Boron monofluoride

¹Σ

C_∞v

781

BF^-

Boron monofluoride anion

²Π

C_∞v

782

BF⁺

Boron monofluoride cation

²Σ

C_∞v

783

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

784

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

785

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

786

BCl

boron monochloride

¹Σ

C_∞v

787

BCl^-

boron monochloride anion

²Π

C_∞v

788

BCl⁺

boron monochloride cation

²Σ

C_∞v

789

AlCl

Aluminum monochloride

¹Σ

C_∞v

790

AlCl^-

aluminum monochloride anion

²Π

C_∞v

791

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

792

ScF

Scandium monofluoride

¹Σ

C_∞v

793

BBr

Boron monobromide

¹Σ

C_∞v

794

GaF

Gallium monofluoride

¹Σ

C_∞v

795

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

796

AlBr

Aluminum monobromide

797

GaCl

Gallium monochloride

¹Σ_G

C_∞v

798

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

799

AlI

Aluminum monoiodide

800

GaBr

Gallium monobromide

801

Fluoromethylidyne

²Π

C_∞v

802

CF^-

carbon monofluoride anion

³Σ

C_∞v

803

CF^-

carbon monofluoride anion

¹Σ

C_∞v

804

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

805

CCl

carbon monochloride

²Π

C_∞v

806

CCl^-

carbon monochloride anion

³Σ

C_∞v

807

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

808

SiF

silicon monofluoride

²Π

C_∞v

809

SiF^-

silicon monofluoride anion

³Σ

C_∞v

810

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

811

SiCl

Clorosilylidyne

²Π

C_∞v

812

SiCl^-

silicon monochloride anion

³Σ

C_∞v

813

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

814

CBr

Carbon monobromide

²Π

C_∞v

815

GeF

Germanium monofluoride

²Π

C_∞v

816

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

817

GeCl

Germanium monochloride

²Π

C_∞v

818

GeCl⁺

Germanium monochloride cation

819

SiBr

Silicon monobromide

²Π

C_∞v

820

SiBr⁺

Silicon monobromide cation

821

nitrogen fluoride

³Σ

C_∞v

822

nitrogen fluoride

¹Σ

C_∞v

823

NF^-

nitrogen monofluorine anion

²Π

C_∞v

824

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

825

NCl

nitrogen monochloride

³Σ

C_∞v

826

NCl

nitrogen monochloride

¹Σ

C_∞v

827

NCl^-

nitrogen monochloride anion

²Π

C_∞v

828

phosphorus monofluoride

³Σ

C_∞v

829

phosphorus monofluoride

¹Δ

C_∞v

830

PF^-

phosphorus monofluoride anion

²Π

C_∞v

831

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

832

PCl

phosphorus chloride

³Σ

C_∞v

833

PCl

phosphorus chloride

¹Σ

C_∞v

834

PCl^-

phosphorus monochloride anion

²Π

C_∞v

835

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

836

AsF

Arsenic monofluoride

³Σ

C_∞v

837

AsF

Arsenic monofluoride

¹Δ

C_∞v

838

NBr

nitrogen monobromide

³Σ^-

C_∞v

839

AsCl

Arsenic monochloride

³Σ

C_∞v

840

PBr

Phosphorus monobromide

841

Oxygen monofluoride

²Π

C_∞v

842

FO^-

flourine oxide anion

¹Σ

C_∞v

843

FO⁺

fluorine monoxide cation

³Σ

C_∞v

844

ClO

Monochlorine monoxide

²Π

C_∞v

845

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

846

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

847

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

848

Monosulfur monofluoride

²Π

C_∞v

849

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

850

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

851

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

852

SCl

sulfur monochloride

²Π

C_∞v

853

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

854

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

855

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

856

BrO

Bromine monoxide

²Π

C_∞v

857

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

858

BrO⁺

Bromine monoxide cation

859

SeF

Selenium monofluoride

²Π

C_∞v

860

SBr

Sulfur monobromide radical

861

SBr⁺

Sulfur monobromide cation

862

SeCl

Selenium monochloride

²Π

C_∞v

863

Iodine monoxide

864

SeBr

Selenium monobromide

865

BrCl

Bromine monochloride

¹Σ

C_∞v

866

F₂

Fluorine diatomic

¹Σ_g

D_∞h

867

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

868

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

869

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

870

ClF^-

clorine monofluoride anion

²Σ

C_∞v

871

ClF⁺

clorine monofluoride cation

²Π

C_∞v

872

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

873

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

874

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

875

BrF

Bromine monofluoride

¹Σ

C_∞v

876

BrF^-

bromine fluoride anion

²Σ

C_∞v

877

BrF⁺

bromine fluoride cation

²Π

C_∞v

878

BrCl^-

bromine chloride anion

²Σ

C_∞v

879

Iodine monofluoride

¹Σ

C_∞v

880

Br₂

Bromine diatomic

¹Σ_g

D_∞h

881

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

882

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

883

ICl

Iodine monochloride

¹Σ

C_∞v

884

IBr

Iodine monobromide

¹Σ

C_∞v

885

I₂

Iodine diatomic

¹Σ_g

D_∞h

886

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

887

HCF

Fluoromethylene

¹A^'

C_s

888

HCF

Fluoromethylene

³A^"

C_s

889

HCCl

Chloromethylene

¹A^'

C_s

890

HCCl

Chloromethylene

³A^"

C_s

891

HSiF

fluorosilylene

892

HSiCl

Chlorosilylene

893

HSiBr

monobromosilylene

894

CHBr

bromomethylene

¹A^'

C_s

895

CHBr

bromomethylene

³A^"

C_s

896

HOF

Hypofluorous acid

¹A^'

C_s

897

DOCl

Hypochlorous acid-d

¹A^'

C_s

898

HOCl

hypochlorous acid

¹A^'

C_s

899

HOCl⁺

hypochlorous acid cation

900

HOBr

Hypobromous acid

¹A^'

C_s

901

HOBr⁺

Hypobromous acid cation

²A^"

C_s

902

HOI

Hypoiodous acid

903

F₂H⁺

Fluorine, protonated

¹A^'

C_s

904

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

905

ClFH⁺

Chlorine fluoride, F-protonated

906

FClH⁺

Chlorine fluoride, Cl-protonated

907

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

908

CH₂Br

bromomethyl radical

²A^'

C_s

909

CH₂Br

bromomethyl radical

910

CH₂F

fluoromethyl radical

²A

C_s

911

CH₂F⁺

fluoromethyl cation

912

CH₂Cl⁺

chloromethyl cation

913

CH₂Cl

chloromethyl radical

²A^'

C_s

914

CH₂Cl

chloromethyl radical

²B₁

C_2v

915

NH₂F

monofluoroamine

¹A^'

C_s

916

NH₂Cl

chloramine

¹A^'

C_s

917

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

918

CH₃F⁺

methyl fluoride cation

919

CD₃F

methylfluoride-d3

¹A₁

C_3v

920

CH₃F

Methyl fluoride

¹A₁

C_3v

921

CD₃Cl

methyl chloride d3

¹A₁

C_3v

922

CH₃Cl

Methyl chloride

¹A₁

C_3v

923

SiH₃F

monofluorosilane

¹A₁

C_3v

924

SiH₃Cl

chlorosilane

¹A₁

C₁

925

CH₃Br

methyl bromide

¹A₁

C_3v

926

GeH₃F

monofluorogermane

927

GeH₃Cl

monochlorogermane

928

SiH₃Br

bromosilane

¹A₁

C_3v

929

CH₃I

methyl iodide

¹A₁

C_3v

930

SiH₃I

Silyl Iodide

931

NH₃Cl⁺

protonated monochloroammonia

932

CH₃ClH⁺

methyl chloride, protonated

933

NH₄Cl

Ammonium chloride

934

LiNe⁺

Lithium Neon cation

935

Ne₂

Neon diatomic

¹Σ_g

D_∞h

936

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

937

Ar₂

Argon diatomic

¹S_g

D_∞h

938

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

939

Li₃

Lithium trimer

²B₂

C_2v

940

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

941

C₃

carbon trimer

¹Σ_g

D_∞h

942

C₃

carbon trimer

¹A₁

C_2v

943

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

944

SiC₂

Silicon dicarbide

945

C₃H₃

cyclopropenyl radical

²A^'

C_s

946

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

947

C₃H₄

cyclopropene

¹A₁

C_2v

948

CH₂CCH₂

allene

¹A₁

D_2d

949

CH₃CCH

propyne

¹A^'

C_3v

950

C₃H₅

Allyl radical

²A₂

C_2v

951

C₃H₅

Allyl radical

²A^"

C_s

952

C₃H₅⁺

Allyl cation

¹A₁

C_2v

953

CH₃CHCH

1-propenyl radical

²A^'

C_s

954

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

955

C₃H₆

Cyclopropane

¹A₁^'

D_3h

956

CH₂CHCH₃

Propene

¹A^'

C_s

957

C₃H₇

n-Propyl radical

²A^"

C₁

958

C₃H₇⁺

cyclopropane, protonated

959

CH₃CHCH₃

Isopropyl radical

²A

C₂

960

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

961

C₃H₈

Propane

¹A₁

C_2v

962

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

963

Si₃H₈

trisilane

964

LiCN

lithium cyanide

¹Σ

C*V LiCN

965

LiCN

lithium cyanide

¹A^'

C_s

966

LiCN

lithium cyanide

¹Σ

C*V LiNC

967

NaCN

Sodium Cyanide

¹Σ

C_∞v

968

NaCN

Sodium Cyanide

¹A

C_s

969

NaCN

Sodium Cyanide

¹Σ

C_∞v

970

KCN

Potassium cyanide

¹Σ

C_∞v

971

KCN

Potassium cyanide

¹Σ

C_∞v

972

KCN

Potassium cyanide

¹A^'

C_s

973

ZnCN

Zinc monocyanide

²Σ

C_∞v

974

ZnNC

Zinc isocyanide

²Σ

C_∞v

975

AlCN

Aluminum monocyanide

976

AlNC

Aluminum isocyanide

977

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

978

CNN

Diazocarbene

979

NCN

Cyanoimidogen

³Σ_g

D_∞h

980

NCN

Cyanoimidogen

¹Σ_g

D_∞h

981

N₃

azide radical

²Π_g

D_∞h

982

N₃^-

azide anion

¹Σ_G

D_∞h

983

N₃⁺

azide cation

³Σ_g

D_∞h

984

N₃⁺

azide cation

³Σ

C_∞v

985

HCCN

cyanomethylene

³A^"

C_s

986

HCCN

cyanomethylene

³Σ

C_∞v

987

HCCN

cyanomethylene

988

HN₃

hydrogen azide

¹A^'

C_s

989

HN₃⁺

Hydrazoic acid cation

990

HNCNH

diiminomethane

¹A

C₂

991

CH₂N₂

diazirine

¹A₁

C_2v

992

CH₂NN

diazomethane

¹A₁

C_2v

993

NH₂CN

cyanamide

¹A₁

C_2v

994

HNNNH⁺

1,2-Triazadienium

995

NH₂NN⁺

hydrazoic acid, protonated

996

CH₃CN

Acetonitrile

¹A₁

C_3v

997

CH₃CN^-

acetonitrile anion

²E

C_3v

998

CH₃CN^-

acetonitrile anion

²A^'

C_s

999

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

1000

CH₃NC

methyl isocyanide

¹A₁

C_3v

1001

CHNCH₂

2H-Azirine

1002

CHNHCH

1H-Azirine

1003

H₂CCNH

Ethenimine

1004

H₂CNCH

methyleneaminomethylene

1005

HCCNH₂

Ethynamine

1006

HCNCH₂⁺

2H-Azirine cation

1007

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1008

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1009

NH₂CNH⁺

cyanamide, cn protonated

1010

NH₃CN⁺

cyanamide, amine protonated

1011

CH₂CHNH

vinylazine

²A^"

CS cis

1012

CH₂CHNH

vinylazine

²A^"

CS trans

1013

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1014

NHCHNH₂

aminomethanimine

¹A

C₁

1015

C₂H₅N

Aziridine

¹A^'

C₁

1016

CH₂CHNH₂

aminoethene

¹A

C₁

1017

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1018

CH₃CHNH

ethanimine

¹A^'

CS NH up

1019

CH₃CHNH

ethanimine

¹A^'

CS NH down

1020

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1021

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1022

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1023

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1024

CH₃CH₂NH₂

Ethylamine

1025

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1026

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1027

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1028

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1029

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1030

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1031

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1032

Li₂S

dilithium sulfide

¹A₁

C_2v

1033

Na₂O

disodium monoxide

¹Σ_g

Linear

1034

Na₂O

disodium monoxide

¹A₁

C_2v

1035

Na₂S

Sodium sulfide

1036

Na₂S

Sodium sulfide

1037

LiO₂

Lithium dioxide

1038

NaO₂

Sodium superoxide

1039

CCO

Dicarbon monoxide

³Σ

C_∞v

1040

CCO

Dicarbon monoxide

¹Π

C_∞v

1041

CNO^-

fulminate

¹Σ

C_∞v

1042

NCO

isocyanato radical

²Π

C_∞v

1043

NCO^-

cyanate

¹Σ

C_∞v

1044

SCN

thiocyanato radical

²Π

C_∞v

1045

SCN^-

thiocyanide anion

¹Σ

C_∞v

1046

BO₂

Boron dioxide

²A^'

D_∞h

1047

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1048

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1049

N₂O

Nitrous oxide

¹Σ

C_∞v

1050

N₂O^-

Nitrous oxide anion

²A^'

C_s

1051

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1052

NNS

Nitrogen sulfide

¹Σ

C_∞v

1053

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1054

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1055

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1056

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1057

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1058

OCS

Carbonyl sulfide

¹Σ

C_∞v

1059

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1060

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1061

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1062

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1063

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1064

TiO₂

Titanium dioxide

¹A₁

C_2v

1065

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1066

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1067

OCSe

Carbonyl selenide

¹Σ

C_∞v

1068

SCSe

Carbon sulfide selenide

1069

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1070

CSe₂

Carbon diselenide

¹A₁

D_∞h

1071

SCTe

Carbon sulfide Telluride

1072

NO₂

Nitrogen dioxide

²A₁

C_2v

1073

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1074

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1075

NSO

sulfinyl amidogen

1076

PO₂

Phosphorus dioxide

²A₁

C_2v

1077

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1078

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1079

SNO

Nitrogen oxide sulfide

1080

AsO₂

Aresenic dioxide

²A₁

C_2v

1081

O₃

Ozone

¹A₁

C_s

1082

O₃^-

Ozone anion

²B₁

C_2v

1083

O₃⁺

Ozone cation

²A₁

C_2v

1084

SO₂

Sulfur dioxide

¹A₁

C_2v

1085

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1086

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1087

SSO

Disulfur monoxide

¹A^'

C_s

1088

S₃

Sulfur trimer

¹A₁

C_2v

1089

S₃

Sulfur trimer

1090

S₃^-

Sulfur trimer anion

²B₁

C_2v

1091

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1092

SeO₂

Selenium dioxide

¹A₁

C_2v

1093

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1094

TeO₂

Tellurium Dioxide

1095

HCCO

ketenyl radical

²Π

C_∞v

1096

HCCO

ketenyl radical

²A^"

C_s

1097

HCNO

fulminic acid

¹Σ

C_∞v

1098

HCNO

fulminic acid

¹A^'

C_s

1099

HNCO

Isocyanic acid

¹A^'

C_s

1100

HOCN

cyanic acid

¹A^'

C_s

1101

HNCS

Isothiocyanic acid

1102

HNCS

Isothiocyanic acid

1103

HSCN

thiocyanic acid

¹A^'

C_s

1104

HCO₂^-

formate anion

¹A₁

C_2v

1105

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1106

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1107

HCOO

formate neutral radical

²A^'

C_s

1108

HOCO

Hydrocarboxyl radical

¹A^'

cis

1109

HOCO

Hydrocarboxyl radical

¹A^'

trans

1110

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1111

HNO₂⁺

nitrous acid cation

²A^'

C_s

1112

O₃H⁺

protonated ozone

¹A^'

C_s

1113

O₃H⁺

protonated ozone

1114

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1115

C₂H₂O

Oxirene

¹A₁

C_2v

1116

CH₂CO

Ketene

¹A₁

C_2v

1117

CH₂CO⁺

Ketene cation

²B₁

C_2v

1118

HCCOH

ethynol

¹A^'

C_s

1119

CH₂CS

Thioketene

1120

Be(OH)₂

Beryllium hydroxide

1121

Be(OH)₂

Beryllium hydroxide

1122

Be(OH)₂

Beryllium hydroxide

1123

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1124

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1125

NH₂NO

Nitrosamide

¹A

C₁

1126

CH₂O₂

Dioxirane

¹A₁

C_2v

1127

H₂COO

Dioxymethyl radical

²A^'

C_s

1128

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1129

HCOOH

Formic acid

¹A^'

C_s

1130

HCOOH

Formic acid

1131

H₂O₃

Hydrogen trioxide

¹A

C₂

1132

HSSSH

trisulfane

¹A

C₂

1133

HSSSH

trisulfane

¹A^'

C_s

1134

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1135

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1136

BH₃CO

Borane carbonyl

¹A₁

C_3v

1137

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1138

CH₂CHO

Vinyloxy radical

²A^"

C_s

1139

CH₂COH⁺

ketene, protonated

1140

CH₃CO

Acetyl radical

²A^'

C_s

1141

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1142

CH₂NOH

formaldoxime

¹A^'

C_s

1143

CH₃NO

nitrosomethane

¹A^'

C_s

1144

CHONH₂

formamide

¹A^'

Planar

1145

CHONH₂

formamide

¹A

Non-Planar

1146

CNOH₃

1,2-oxaziridine

¹A

C₁

1147

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1148

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1149

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1150

CHSNH₂

thioformamide

1151

NHCHSH

Methanimidothioic acid

1152

CH₂OOH

CH2OOH radical

²A

C₁

1153

CH₃OO

methylperoxy radical

²A^"

C_s

1154

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1155

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1156

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1157

C₂H₄O⁺

ethylene oxide cation

1158

CH₂CHOH

ethenol

¹A^'

C_s

1159

CH₃CHO

Acetaldehyde

¹A^'

C_s

1160

CH₃CHO⁺

acetaldehyde cation

1161

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1162

C₂H₄S

Thiirane

¹A₁

C_2v

1163

CH₂CHSH

Ethenethiol

1164

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1165

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1166

NH₂CHOH⁺

Formamide, O-protonated

1167

CH₂(OH)₂

methanediol

¹A

C₂

1168

CH₃SSH

Hydrogen methyl disulfide

1169

HSCH₂SH

Methanedithiol

1170

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1171

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1172

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1173

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1174

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1175

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1176

CH₃OCH₂

methoxymethyl radical

²A

C₁

1177

NH₂CH₂OH

aminomethanol

1178

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1179

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1180

CH₃CH₂SH

ethanethiol

¹A

C₁

1181

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1182

CH₃SCH₃⁺

dimethyl sulfide cation

1183

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1184

CuF₂

Copper difluoride

²Π_g

D_∞h

1185

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1186

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1187

FCN

Cyanogen fluoride

¹Σ

C_∞v

1188

ClCN

chlorocyanogen

¹Σ

C_∞v

1189

BrCN

Cyanogen bromide

¹Σ

C_∞v

1190

ICN

Cyanogen iodide

¹Σ

C_∞v

1191

FBO

Boron monofluoride monoxide

1192

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1193

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1194

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1195

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1196

BeBr₂

Beryllium bromide

1197

CaBr₂

Calcium dibromide

1198

FCO

Carbonyl fluoride

²A^'

C_s

1199

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1200

ClCO

carbonyl monochloride

²A^'

C_s

1201

BF₂

Boron difluoride radical

²A₁

C_2v

1202

FNO

Nitrosyl fluoride

¹A^'

C_s

1203

ClNO

Nitrosyl chloride

¹A^'

C_s

1204

FNS

Thionitrosyl fluoride

¹A^'

C_s

1205

FSN

Thiazyl fluoride

¹A^'

C_s

1206

OPCl

Phosphorus oxychloride

1207

BrNO

Nitrosyl bromide

¹A^'

C_s

1208

INO

Nitrosyl iodide

¹A^'

C_s

1209

CF₂

Difluoromethylene

¹A₁

D_∞h

1210

CF₂

Difluoromethylene

³B₁

C_2v

1211

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1212

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1213

CFCl

chlorofluoromethylene

¹A^'

C_s

1214

SiF₂

Silicon difluoride

¹A₁

C_2v

1215

SiF₂

Silicon difluoride

³B₁

C_2v

1216

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1217

CCl₂

dichloromethylene

¹A₁

C_2v

1218

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1219

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1220

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1221

GeF₂

Germanium difluoride

¹A₁

C_2v

1222

GeCl₂

Germanium dichloride

¹A₁

C_2v

1223

CBr₂

dibromomethylene

¹A₁

C_2v

1224

CBr₂

dibromomethylene

³B₁

C_2v

1225

FOO

Dioxygen monofluoride radical

²A^"

C_s

1226

FOO⁺

Fluorine dioxide cation

1227

ClOO

chloroperoxy radical

²A^"

C_s

1228

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1229

OClO

Chlorine dioxide

²B₁

D_∞h

1230

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1231

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1232

ClSO

Sulfur chloride oxide

²A^"

C_s

1233

ClS₂

Sulfur chloride

²A^"

C_s

1234

BrOO

Bromine dioxide

1235

OBrO

Bromine dioxide radical

²B₁

C_2v

1236

NF₂

Difluoroamino radical

²B₁

C_2v

1237

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1238

PF₂

Phosphorus difluoride

1239

PF₂⁺

Phosphorus difluoride cation

1240

FClO

chlorosyl fluoride

¹A^'

C_s

1241

F₂O

Difluorine monoxide

¹A₁

C_2v

1242

ClOF

Chlorine hypofluorite

¹A^'

C_s

1243

SF₂

sulfur difluoride

¹A₁

C_2v

1244

SF₂^-

sulfur difluoride anion

²A^'

C_s

1245

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1246

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1247

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1248

SCl₂

Sulfur dichloride

¹A₁

C_2v

1249

SeF₂

Selenium difluoride

1250

BrOCl

Bromine hypochlorite

¹A^'

C_s

1251

SeCl₂

Selenium Dichloride

1252

SBr₂

Sulfur dibromide

1253

SeBr₂

Selenium dibromide

1254

BrOBr

Bromine oxide

¹A₁

C_2v

1255

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1256

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1257

Br₃^-

tribromide anion

1258

I₃^-

triiodide

1259

SFCl

Sulfur chloride fluoride

1260

HCCF

Fluoroacetylene

¹Σ

C_∞v

1261

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1262

HCCCl

Chloroacetylene

¹Σ

C_∞v

1263

HCCBr

bromoacetylene

¹Σ

C_∞v

1264

HFCO

formyl fluoride

¹A^'

C_s

1265

HFCO⁺

formyl fluoride cation

²A^'

C_s

1266

COHCl

Formyl chloride

¹A^'

C_s

1267

COHBr

Formyl bromide

¹A^'

C_s

1268

BHF₂

Difluoroborane

¹A₁

C_2v

1269

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1270

CHCl₂

dichloromethyl radical

²B₁

C_2v

1271

CHCl₂

dichloromethyl radical

²A^'

C_s

1272

CHF₂

difluoromethyl radical

²A

C_s

1273

CHF₂⁺

difluoromethyl cation

1274

CHFCl

Chlorofluoromethyl radical

1275

CHFCl⁺

Chlorofluoromethyl cation

1276

CHCl₂⁺

dichloromethyl cation

1277

CHBr₂

dibromomethyl radical

1278

HOClO

Chlorous acid

¹A

C₁

1279

HOClO

Chlorous acid

¹A^'

C_s

1280

NHF₂

difluoramine

1281

NHCl₂

dichloroamine

1282

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1283

CH₂FCl

fluorochloromethane

¹A^'

C_s

1284

SiH₂F₂

difluorosilane

1285

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1286

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1287

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1288

CH₂FI

fluoroiodomethane

1289

CH₂Br₂

dibromomethane

¹A₁

C_2v

1290

CH₂ClI

chloroiodomethane

1291

CH₂I₂

Diiodomethane

1292

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1293

CH₃MgBr

Methyl Magnesium Bromide

1294

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1295

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1296

C₂H₃Br

vinyl bromide

¹A^'

C_s

1297

C₂H₃I

Vinyl iodide

1298

CH₂FOH

fluoromethanol

1299

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1300

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1301

CHClCH₃

1-chloroethyl radical

²A

C₁

1302

C₂H₅F

fluoroethane

¹A^'

C_s

1303

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1304

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1305

C₂H₅I

Ethyl iodide

1306

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1307

XeF₂

Xenon difluoride

1308

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1309

C₄

Carbon tetramer

³Σ_g

D_∞h

1310

C₄

Carbon tetramer

1311

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1312

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1313

C₄H₂

Diacetylene

¹A_G

C_∞v

1314

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1315

C₄H₄

cyclobutadiene

¹A_g

D_2h

1316

C₄H₄

Tetrahedrane

1317

C₄H₆

1-Methylcyclopropene

¹A

C₁

1318

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1319

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1320

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1321

C₄H₈

methylcyclopropane

¹A^'

C_s

1322

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1323

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1324

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1325

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1326

Li₃N

trilithium nitride

¹A^'

D_3h

1327

Li₃N

trilithium nitride

¹A₁

C_3v

1328

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1329

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1330

As₄

Arsenic tetramer

¹A₁

T_d

1331

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1332

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1333

H₂CNCN

cyanamide, methylene

1334

HNCCNH

Ethenediimine

1335

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1336

CH₃N₃

methyl azide

¹A^'

C_s

1337

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1338

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1339

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1340

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1341

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1342

CH₅N₃

Guanidine

¹A

C₁

1343

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1344

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1345

H₂NCHCHNH₂

diaminoethylene

1346

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1347

CH₆N₃⁺

guanidinium

¹A₁

D₃

1348

CH₇N₃

triaminomethane

1349

C₄H₈

cyclobutane

¹A₁

D_2d

1350

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1351

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1352

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1353

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1354

N(SiH₃)₃

trisilylamine

1355

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1356

(CH₃)₃NH⁺

protonated trimethyl amine

1357

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1358

Na₂O₂

disodium dioxide

1359

K₂O₂

dipotassium dioxide

1360

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1361

ONNO

NO dimer

¹A_g

trans C2H

1362

ONNO

NO dimer

¹A₁

cis C2V

1363

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1364

CO₃^--

carbonate

¹A₁^'

D_3h

1365

CS₃^--

Carbonotrithioate

1366

NO₃

Nitrogen trioxide

²B₂

one long, two short

1367

NO₃^-

nitrate anion

¹A₁^'

D_3h

1368

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1369

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1370

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1371

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1372

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1373

SO₃^--

Sulfate dianion

1374

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1375

SeO₃

selenium trioxide

¹A₁^'

D_3h

1376

S₄

Sulfur tetramer

1377

S₄

Sulfur tetramer

1378

S₄

Sulfur tetramer

1379

TeO₃

Tellurium trioxide

1380

HCO₃^-

bicarbonate anion

1381

HNO₃

Nitric acid

¹A^'

C_s

1382

HSO₃

Hydroxysulfonyl radical

²A

C₁

1383

NH₂NO₂

nitramide

¹A^'

C_s

1384

C₃H₂O

Propadienal

1385

C₃H₂O

Propadienal

1386

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1387

H₂CO₃

Carbonic acid

¹A₁

C_2v

1388

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1389

H₂SO₃

Sulfurous acid

¹A^'

C_s

1390

CH₃NCO

methylisocyante

1391

HOCH₂CN

cyanomethanol

1392

CH₃COO^-

acetate anion

¹A^'

eclipsed

1393

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1394

CH₃ONO

Methyl nitrite

¹A^'

C₁

1395

NH₂COOH

Carbamic acid

¹A^'

C_s

1396

NH₂COOH

Carbamic acid

¹A

C₁

1397

H₃BO₃

Boric acid

¹A^'

C_3h

1398

H₃AlO₃

Aluminum hydroxide

1399

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1400

C₃H₄O

allenol

¹A^'

C_s

1401

CH₂CHCHO

Acrolein

¹A^'

C_s

1402

CH₂CHCHO

Acrolein

1403

NH₂CONH₂

Urea

¹A

C₂

1404

NH₂CONH₂

Urea

¹A^'

C_s

1405

NH₂CONH₂

Urea

¹A₁

C_2v

1406

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1407

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1408

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1409

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1410

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1411

CH₂C(OH)NH₂

1-amino vinyl alchohol

1412

CH₃C(OH)=NH

Ethaninidic acid

1413

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1414

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1415

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1416

CH₃CSNH₂

Ethanethioamide

1417

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1418

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1419

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1420

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1421

C₃H₅OH

Cyclopropanol

¹A

C₁

1422

C₃H₆O

2-Propen-1-ol

¹A

C₁

1423

C₃H₆O

Acetone enol

¹A^'

C_s

1424

C₃H₆O

Oxetane

¹A₁

C_2v

1425

C₃H₆O

Oxetane

¹A^'

C_s

1426

CH₃CH₂CHO

Propanal

¹A^'

C_s

1427

CH₃COCH₃^-

acetone anion

²A^'

C_s

1428

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1429

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1430

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1431

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1432

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1433

C₃H₇OH

1-Propanol

1434

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1435

Li₂F₂

Lithium fluoride dimer

1436

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1437

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1438

FNO₂

Nitryl fluoride

¹A₁

C_2v

1439

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1440

ClONO

chlorine nitrite

¹A^'

CS cis

1441

BrONO

Bromine nitrite

¹A^'

CS trans

1442

CF₂O

Carbonic difluoride

¹A₁

C_2v

1443

CF₂O⁺

Carbonic difluoride cation

1444

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1445

Cl₂CS

Thiophosgene

¹A₁

C_2v

1446

COBr₂

Carbonic dibromide

¹A₁

C_2v

1447

BF₃

Borane, trifluoro-

¹A^'

D_3h

1448

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1449

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1450

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1451

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1452

BF₃⁺

boron trifluoride cation

1453

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1454

BClF₂

Chlorodifluoroborane

1455

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1456

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1457

BCl₃⁺

Boron Trichloride cation

1458

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1459

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1460

BBr₃

Boron tribromide

¹A₁^'

D_3h

1461

ClO₃^-

chlorate anion

¹A₁

C_3v

1462

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1463

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1464

CF₂Cl

difluorochloromethyl radical

1465

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1466

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1467

CFCl₂

dichlorofluoromethyl radical

1468

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1469

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1470

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1471

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1472

CBr₃

tribromomethyl radical

1473

FOOF

Perfluoroperoxide

¹A

C₂

1474

ClO₂F

Chloryl fluoride

¹A^'

C_s

1475

F₂SO

Thionyl Fluoride

¹A^'

C_s

1476

ClOOCl

Dichlorine dioxide

¹A

C₂

1477

FSSF

Difluorodisulfane

¹A

C₂

1478

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1479

SOCl₂

thionyl chloride

¹A^'

C_s

1480

SSCl₂

Thiothionyl chloride

1481

SeOCl₂

selenium oxychloride

¹A^'

C_s

1482

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1483

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1484

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1485

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1486

NCl₃

nitrogen trichloride

¹A₁

C_3v

1487

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1488

SbF₃

Antimony Trifluoride

1489

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1490

SbCl₃

Antimony Trichloride

1491

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1492

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1493

NI₃

Nitrogen triiodide

1494

PI₃

Phosphorus triiodide

1495

SF₃

Sulfur trifluoride

²A^'

C_s

1496

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1497

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1498

BrF₃

Bromine trifluoride

¹A₁

C_2v

1499

IF₃

iodone trifluoride

1500

HClO₃

Chloric Acid

¹A^'

C_s

1501

HClO₃

Chloric Acid

¹A

C₁

1502

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1503

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1504

SiHF₃

trifluorosilane

1505

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1506

CDCl₃

trichloromethane-d

¹A₁

C_3v

1507

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1508

CHFClBr

fluorochlorobromomethane

¹A

C₁

1509

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1510

CHF₂I

difluoroiodomethane

1511

CHBr₂F

dibromofluoromethane

1512

CHFClI

fluorochloroiodomethane

1513

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1514

CHBr₃

bromoform

¹A₁

C_3v

1515

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1516

AsF₃H⁺

Arsenic trifluoride, protonated

1517

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

¹A_g

C_2h

1518

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

¹A₁

C_2v

1519

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1520

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1521

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1522

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

1523

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

1524

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1525

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1526

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1527

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1528

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1529

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1530

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1531

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1532

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1533

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1534

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1535

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1536

CH₂CHCH₂F

Allyl Fluoride

1537

CH₂CHCH₂F

Allyl Fluoride

1538

CH₃CHCHF

trans-1-Fluoro-1-propene

1539

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1540

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1541

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1542

CH₂FCH₂OH

2-fluoroethanol

1543

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1544

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1545

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1546

CH₂FCH₂CH₃

1-Fluoropropane

1547

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1548

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1549

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1550

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1551

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1552

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1553

B₅H₉

pentaborane9

1554

C₅H₄

pentatetraene

1555

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1556

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1557

C₅H₆

Propellane

¹A₁

D_3h

1558

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1559

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1560

C₅H₈

1,4-Pentadiene

¹A

C₂

1561

C₅H₈

1-pentyne

¹A^'

C_s

1562

C₅H₈

Bicyclo[1.1.1]pentane

1563

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1564

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1565

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1566

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1567

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1568

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1569

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1570

C₃H₂N₂

Malononitrile

¹A₁

C_s

1571

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1572

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1573

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1574

C₄H₄N

pyrrolide radical

²A₂

C_2v

1575

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1576

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1577

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1578

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1579

C₄H₅N

Pyrrole

¹A₁

C_2v

1580

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1581

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1582

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1583

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1584

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1585

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1586

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1587

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1588

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1589

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1590

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1591

B₂O₃

diboron trioxide

1592

B₂O₃

diboron trioxide

1593

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1594

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1595

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1596

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1597

PO₄^---

phosphate

¹A₁

T_d

1598

SO₄^--

sulfate

¹A₁

T_d

1599

HOONO₂

peroxy nitric acid

¹A

C₁

1600

HSO₄^-

bisulfate anion

¹A^'

C_s

1601

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1602

CHOCOOH

oxo acetic acid

¹A^'

C_s

1603

CHOOCHO

diformyl ether

1604

H₂SeO₄

Selenic acid

¹A

C₂

1605

C₃H₃NO

Isoxazole

¹A^'

C_s

1606

C₃H₃NO

Oxazole

¹A^'

C_s

1607

C₃H₃NS

Thiazole

1608

H₃PO₄

Phosphoric Acid

¹A

C₃

1609

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1610

C₄H₄Se

selenophene

1611

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1612

C₃H₄O₂

propanedial

¹A

C₁

1613

C₃H₄O₂

propenalol

¹A^'

C_s

1614

HOCHCCHOH

allenediol

¹A

C₂

1615

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1616

C₂H₄O₃

trioxolane124

¹A

C₂

1617

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1618

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1619

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1620

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1621

C₄H₆O

cis-2-butenal

¹A

C_s

1622

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1623

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1624

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1625

CH₂CHSCHCH₂

Divinyl sulfide

1626

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1627

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1628

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1629

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1630

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1631

C₃H₇NO

dimethylformamide

¹A^'

C_s

1632

C₄H₈O

Cyclobutanol

¹A^'

C₁

1633

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1634

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1635

C₄H₁₀O

1-Butanol

¹A^'

C_s

1636

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1637

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1638

ClONO₂

Chlorine nitrate

¹A^'

C_s

1639

BrONO₂

Bromine nitrate

¹A^'

C_s

1640

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1641

ClO₄^-

perchlorate anion

¹A₁

T_d

1642

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1643

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1644

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1645

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1646

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1647

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1648

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1649

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1650

CBrCl₂F

bromodichlorofluoromethane

1651

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1652

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1653

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1654

CBr₂ClF

dibromochlorofluoromethane

1655

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1656

CCl₃I

trichloroiodomethane

1657

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1658

CFClBrI

fluorochlorobromoiodomethane

1659

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1660

CF₂I₂

difluorodiiodomethane

1661

CBr₄

Carbon tetrabromide

¹A₁

T_d

1662

CCl₂I₂

dichlorodiiodomethane

1663

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1664

GeBr₄

Germanium tetrabromide

1665

CI₄

tetraiodomethane

1666

SiI₄

silicon tetraiodide

1667

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1668

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1669

SeF₄

Selenium tetrafluoride

1670

SCl₄

Sulfur tetrachloride

1671

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1672

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1673

HClO₄

perchloric acid

¹A

C_s

1674

CF₃OH

trifluoromethanol

¹A^'

C_s

1675

CH₂ClCCCl

1,3-dichloropropyne

1676

CHCl₂CCH

3,3-dichloropropyne

1677

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1678

CHCl₂CHO

dichloroacetaldehyde

1679

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1680

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1681

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1682

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1683

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1684

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1685

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1686

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1687

CH₂FCH₂CH₂F

1,3-difluoropropane

1688

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1689

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1690

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1691

XeF₄

Xenon tetrafluoride

1692

C₂H₂N₂O

Furazan

1693

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1694

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1695

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1696

C₆H₄

Benzyne

¹A₁

C_2v

1697

C₆H₅

phenyl

²A₁

C_2v

1698

C₆H₅^-

phenyl anion

¹A₁

C_2v

1699

C₆H₆

Prismane

1700

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1701

C₆H₆

Benzvalene

¹A₁

C_2v

1702

C₆H₆

Dewar Benzene

1703

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1704

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1705

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1706

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

1707

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

¹A_g

D_2h

1708

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1709

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1710

C₆H₁₀

cyclohexene

¹A

C₂

1711

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1712

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

¹A^'

C_s

1713

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1714

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1715

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1716

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1717

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1718

C₆H₁₂

Cyclohexane

¹A

twist boat

1719

C₆H₁₂

hex-1-ene

¹A^'

C_s

1720

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1721

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

1722

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1723

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1724

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1725

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1726

B₃N₃H₆

borazine

¹A₁^'

D_3h

1727

C₆H₆

Fulvene

¹A₁

C_2v

1728

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1729

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1730

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1731

C₅H₁₁N

Piperidine

¹A^'

NH axial

1732

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1733

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1734

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1735

C₃H₂O₃

vinylene carbonate

1736

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1737

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1738

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1739

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1740

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1741

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1742

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1743

C₅H₆O

2H-Pyran

1744

C₅H₆O

2-methylfuran

¹A^'

C_s

1745

C₅H₆O

3-Methylfuran

¹A^'

C_s

1746

C₅H₆O

Pentadienal

1747

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1748

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1749

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1750

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1751

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1752

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1753

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1754

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1755

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1756

C₃H₇ONO

Propyl nitrite

¹A

C₁

1757

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1758

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1759

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1760

C₅H₈O

Cyclopentanone

¹A

C₂

1761

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1762

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1763

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1764

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1765

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1766

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1767

C₅H₁₀O

Pentanal

¹A^'

C₁

1768

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1769

C₅H₁₂O

3-Pentanol

¹A

C₁

1770

C₄F₂

difluorobutadiyne

1771

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1772

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1773

C₂ClF₃

Ethene, chlorotrifluoro-

1774

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1775

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

1776

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

1777

C₂Br₄

tetrabromoethene

1778

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1779

SiF₅^-

silicon pentafluoride anion

1780

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1781

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1782

SF₅

Sulfur pentafluoride

²A₁

C_4v

1783

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1784

BrF₅

bromine pentafluoride

¹A₁

C_4v

1785

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1786

IF₅

pentafluoroiodine

1787

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1788

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1789

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

1790

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1791

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1792

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1793

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

1794

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1795

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

1796

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1797

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1798

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1799

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1800

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1801

C₄H₈O₂

Butanoic acid

¹A

C₁

1802

C₆H₅CH₂

benzyl radical

²B₁

C_s

1803

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1804

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1805

C₆H₅CH₃

toluene

¹A^'

C_s

1806

C₇H₈

Norbornadiene

¹A₁

C_2v

1807

C₇H₁₂

Norbornane

¹A₁

C_2v

1808

C₇H₁₄

cycloheptane

¹A

C₂

1809

C₇H₁₆

2-methylhexane

¹A

C₁

1810

CH(CN)₃

tricyanomethane

1811

HN=C=C(CN)₂

Dicyanoketenimine

1812

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1813

C₆H₁₃N

cyclohexanamine

¹A

C₁

1814

C₆H₁₅N

triethylamine

¹A

C₃

1815

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1816

C₅H₄O₂

furfural

¹A^'

OCCO cis

1817

C₅H₄O₂

furfural

¹A^'

OCCO trans

1818

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1819

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1820

C₅H₈O₂

Acetylacetone

¹A

C₂

1821

C₇H₁₀

Norbornene

1822

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1823

C₆H₁₂O

Oxepane

1824

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1825

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1826

F₂CCCF₂

tetrafluoroallene

1827

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1828

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1829

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1830

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1831

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1832

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1833

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1834

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1835

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1836

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1837

C₆H₅Br

bromobenzene

¹A₁

C_2v

1838

C₈H₆

Calicene

¹A₁

C_2v

1839

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1840

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1841

C₈H₆

Pentalene

¹A_g

C_2h

1842

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1843

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1844

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1845

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1846

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1847

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1848

S₄N₄

Tetrasulfur tetranitride

1849

S₈

Octasulfur

¹A₁

D_4d

1850

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1851

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1852

C₆H₅OCH₃

Anisole

¹A^'

C_s

1853

C₅H₉NO₂

Proline

¹A

C₁

1854

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1855

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1856

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1857

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1858

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1859

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1860

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

¹A_g

C_2h

1861

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1862

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1863

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1864

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1865

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1866

C₆H₄Cl₂

1,4-dichlorobenzene

1867

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1868

C₉H₈

Indene

¹A^'

C_s

1869

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

¹A₁

D_2d

1870

C₉H₂₀

Nonane

¹A₁

C_2v

1871

C(CN)₄

tetracyanomethane

¹A₁

T_d

1872

C₅H₄N₄

purine

¹A

C_s

1873

C₈H₇N

Indole

¹A^'

C_s

1874

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1875

C₆H₅COOH

benzoic acid

¹A^'

C_s

1876

CH₃COC₆H₅

acetophenone

¹A

C₁

1877

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

¹A₁^'

D_3h

1878

C₃F₆

hexafluoropropene

1879

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1880

C₈H₁₈O

1-Octanol

1881

C₁₀H₈

Azulene

¹A₁

C_2v

1882

C₁₀H₈

naphthalene

¹A_g

D_2h

1883

C₁₀H₁₀

bullvalene

1884

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1885

C₁₀H₂₂

Decane

¹A_G

C_2h

1886

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1887

C₄F₆

perfluorobutadiene

¹A

C₂

1888

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1889

C₁₂H₈

biphenylene

¹A_g

D_2h

1890

C₁₂H₁₀

Heptalene

¹A

C₂

1891

S₂F₁₀

disulphur decafluoride

1892

C₁₄H₁₄

Bibenzyl

¹A

C₂

1893

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1894

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1895

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1896

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1897

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Cr	Chromium atom	cr
9	Mn	Manganese atom	mn
10	HI⁺	Hydrogen iodide cation	hi+
11	H₂I⁺	Iodonium	h2i+
12	Fe	Iron atom	fe
13	NeH	neon hydrogen	neh
14	Co	Cobalt atom	cobalt
15	Ni	Nickel atom	ni
16	Li₂^-	lithium diatomic anion	li2-
17	NaLi^-	lithium sodium anion	lina-
18	BC⁺	boron monocarbide cation	bc+
19	SiC⁺	silicon monocarbide cation	sic+
20	TiN	Titanium mononitride	tin
21	PN^-	phosphorus nitride anion	pn-
22	SbN	Antimony nitride	sbn
23	HNC	hydrogen isocyanide	hnc
24	NaO^-	sodium oxide anion	nao-
25	MgS	magnesium sulfide	mgs
26	CSe⁺	Carbon monoselenide cation	cse+
27	MgOH	magnesium hydroxide	mgoh
28	CH₃SeH	Methane selenol	ch3seh
29	H₂ONH₃	Water Ammonia Dimer	h2onh3
30	KI	Potassium Iodide	ki
31	ZnF^-	Zinc monofluoride anion	znf-
32	ZnF⁺	Zinc monofluoride cation	znf+
33	NCl⁺	nitrogen monochloride cation	ncl+
34	SbF	Antimony monofluoride	sbf
35	SbCl	Antimony monochloride	sbcl
36	BrCl⁺	bromine chloride cation	brcl+
37	FHF	Hydrogen difluoride	fhf
38	CH₃Cl⁺	Methyl chloride cation	ch3cl+
39	C₃H₃	Propargyl radical	propargyl
40	C₃H₃^-	Propargyl anion	c3h3-
41	CuCN	Copper cyanide	cucn
42	HCNN	diazomethyl radical	hcnn
43	NH₂BHNH₂	diaminoborane	nh2bhnh2
44	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
45	CS₂H⁺	Carbon disulfide, protonated	cs2h+
46	HNNO	nitrosoazane	hnno
47	HNO₂	Nitrous acid	hno2
48	CH₃CO^-	Acetyl anion	ch3co-
49	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
50	CH₃OOH	Methyl peroxide	ch3ooh
51	H₂OH₂CO	water formaldehyde dimer	h2oh2co
52	CH₃CH₂OH	Ethanol	etoh
53	CH₃OHH₂O	methanol water dimer	ch3ohh2o
54	H₂OCH₃OH	water methanol dimer	h2och3oh
55	MgCl₂	Magnesium dichloride	mgcl2
56	ZnCl₂	Zinc dichloride	zncl2
57	CH₂BrI	bromoiodomethane	ch2bri
58	CH₂CHF⁺	fluoroethene cation	ch2chf+
59	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
60	C₂H₃CCH	1-Buten-3-yne	c2h3cch
61	H₂CCCCH₂	Butatriene	h2cccch2
62	C₄H₆	Cyclobutene	c822355
63	C₄H₆	Methylenecyclopropane	c6142730
64	CH₂CCHCH₃	1,2-Butadiene	butad12
65	CH₃CCCH₃	2-Butyne	c503173
66	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
67	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
68	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
69	B(CH₃)₃	trimethylborane	bme3
70	C(CH₃)₃	Tert-butyl radical	tbutyl
71	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
72	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
73	CH₃CH(CH₃)CH₃	Isobutane	isobutane
74	SiH(CH₃)₃	trimethylsilane	trimsi
75	P₄	Phosphorus tetramer	p4
76	C₃H₃N	acrylonitrile	ch2chcn
77	C₃H₇N	Cyclopropylamine	cpram
78	C₃H₇N	Azetidine	azet
79	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
80	N(CH₃)₃	Trimethylamine	trimeam
81	Li₂O₂	dilithium dioxide	li2o2
82	B₂O₂	Diboron dioxide	b2o2
83	C₂H₂CO	cyclopropenone	c2h2co
84	HCCCHO	2-propynal	hcccho
85	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
86	H₂CS₃	thiocarbonic acid	h2cs3
87	C₂H₃NO	Nitrosoethylene	c2h3no
88	C₃H₄O	2-Propyn-1-ol	c107197
89	C₃H₄O	Cyclopropanone	cpone
90	C₃H₄O	Methylketene	c6004440
91	NH₂CONH₂⁺	Urea cation	urea+
92	NH₂CSNH₂	Thiourea	thiourea
93	CH₃COOH	Acetic acid	ch3cooh
94	CH₃OCHO	methyl formate	ch3ocho
95	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
96	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
97	HCOOHH₂O	Formic acid water dimer	hcoohh2o
98	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
99	CH₃CONH₂	Acetamide	acetamide
100	C₃H₆O	Propylene oxide	prox
101	CH₃COCH₃	Acetone	acetone
102	C₃H₆S	Thietane	thietane
103	C₃H₆S	Thiirane, methyl-	methiirane
104	C₂H₆O₂	1,2-Ethanediol	ethdiol
105	CH₃SOCH₃	Dimethyl sulfoxide	dmso
106	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
107	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
108	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
109	C₃H₇SH	1-Propanethiol	prsh
110	CH₃CHSHCH₃	2-Propanethiol	isoprsh
111	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
112	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
113	Na₂F₂	Sodium Fluoride Dimer	na2f2
114	Na₂Cl₂	Disodium dichloride	na2cl2
115	C₂Cl₂	dichloroacetylene	c2cl2
116	ClNO₂	Nitryl chloride	clno2
117	N₂F₂	(Z)-Difluorodiazene	n2f2_z
118	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
119	CCl₂O	Phosgene	cl2co
120	AlF₂Cl	Aluminum chloride difluoride	alclf2
121	AlFCl₂	Aluminum dichloride fluoride	alcl2f
122	AlCl₃	Aluminum trichloride	alcl3
123	AlBr₃	Aluminum Bromide	albr3
124	ClO₃	Chlorine trioxide	clo3
125	BrO₃^-	Bromate anion	bro3-
126	CF₃	Trifluoromethyl radical	cf3
127	CCl₃	Trichloromethyl radical	ccl3
128	PF₃	Phosphorus trifluoride	pf3
129	PCl₃	Phosphorus trichloride	pcl3
130	AsBr₃	Arsenic tribromide	asbr3
131	ClSSCl	Disulfur dichloride	s2cl2
132	CHCl₃	Chloroform	chcl3
133	SiHCl₃	Trichlorosilane	sihcl3
134	CHCl₂I	dichloroiodomethane	chcl2i
135	CHI₃	Iodoform	chi3
136	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
137	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
138	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
139	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
140	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
141	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
142	CH₃COF	Acetyl fluoride	ch3cof
143	CH₃COCl	Acetyl Chloride	ch3cocl
144	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
145	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
146	CH₂CFCH₃	2-fluoropropene	2fpro
147	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
148	C₅H₆	1,3-Cyclopentadiene	c542927
149	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
150	C₅H₆	3-Penten-1-yne, (E)-	c2004695
151	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
152	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
153	C₅H₆	Cyclopropylacetylene	c6746947
154	C₅H₇	1,3-pentadienyl radical	pdyl
155	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
156	C₅H₈	1,2-Pentadiene	c591957
157	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
158	C₅H₈	1,3-Pentadiene, (E)-	c2004708
159	C₅H₈	2,3-Pentadiene	c591968
160	C₅H₈	Cyclopentene	c142290
161	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
162	C₅H₁₀	1-Butene, 2-methyl-	c563462
163	C₅H₁₀	2-Pentene, (E)-	c646048
164	C₅H₁₀	2-Pentene, (Z)-	c627203
165	C₅H₁₀	Cyclopentane	c287923
166	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
167	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
168	C₅H₁₂	Butane, 2-methyl-	buta2
169	C₅H₁₂	Pentane	pentane
170	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
171	C₂H₃N₃	1H-1,2,4-Triazole	c288880
172	C₃H₄N₂	1H-Pyrazole	1hpyraz
173	C₄H₅N	(E)-2-Butenenitrile	c627269
174	C₄H₅N	(Z)-2-Butenenitrile	c1190767
175	C₄H₅N	2H-pyrrole	pyrrole2
176	C₄H₅N	3H-pyrrole	pyrrole3
177	C₄H₅N	Cyclopropanecarbonitrile	c5500210
178	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
179	C₃H₆N₂	3-Aminopropionitrile	c151188
180	C₅H₈	Spiropentane	c157404
181	C₄H₉N	Cyclobutylamine	cbam
182	C₄H₉N	Pyrrolidine	pyrrolidine
183	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
184	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
185	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
186	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
187	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
188	H₂SO₄	Sulfuric acid	h2so4
189	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
190	CH₃NO₃	Methyl nitrate	ch3no3
191	C₄H₄O	Furan	furan
192	C₄H₄O⁺	Furan cation	furan+
193	C₄H₄S	Thiophene	furans
194	C₃H₄O₂	β–Propiolactone	beta
195	C₃H₄O₂	2-Propenoic acid	propenoic2
196	CH₂CHCONH₂	Acrylamide	c79061
197	CH₅N₃S	Hydrazinecarbothioamide	c79196
198	H₂NCH₂COOH	Glycine	glycine
199	C₄H₆O	Cyclobutanone	cbutone
200	C₄H₆O	Furan, 2,3-dihydro-	furan23h
201	CHOCHCHCH₃	2-Butenal	butenal2
202	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
203	C₂H₆N₂O	Urea, methyl-	c598505
204	C₃H₆O₂	1,3-Dioxolane	dioxolane
205	C₃H₇NO	Propanamide	propanam
206	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
207	C₄H₈O	Furan, tetrahydro-	thf
208	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
209	CH₃COCH₂CH₃	2-Butanone	buta2one
210	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
211	CHOCH₂CH₂CH₃	Butanal	butanal
212	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
213	C₃H₈O₂	Methane, dimethoxy-	c109875
214	C₃H₈O₂	Propylene glycol	c57556
215	C₃H₈S₂	1,3-Propanedithiol	c109808
216	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
217	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
218	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
219	C₄H₁₀O	Ethoxy ethane	etoet
220	C₄H₁₀O	Propane, 2-methoxy-	c598538
221	C₄H₁₀O⁺	1-Butanol cation	butanol1+
222	C₂H₅SC₂H₅	Diethyl sulfide	etset
223	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
224	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
225	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
226	FNO₃	Fluorine nitrate	fno3
227	ClFO₃	Perchloryl fluoride	clfo3
228	SO₂Cl₂	Sulfuryl chloride	so2cl2
229	F₃NO	Nitrogen trifluoride oxide	f3no
230	F₃PO	Phosphoryl fluoride	pf3o
231	Cl₃PO	Phosphoryl chloride	pcl3o
232	CF₄	Carbon tetrafluoride	cf4
233	SiF₄	Silicon tetrafluoride	sif4
234	CFCl₃	Trichloromonofluoromethane	cfcl3
235	CCl₄	Carbon tetrachloride	ccl4
236	CCl₄⁺	Carbon tetrachloride cation	ccl4+
237	SiCl₄	Silane, tetrachloro-	sicl4
238	CF₃I	trifluoroiodomethane	cf3i
239	CBr₃I	tribromoiododmethane	cbr3i
240	CHClCCl₂	Trichloroethylene	chclccl2
241	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
242	HSO₃F	Fluorosulfonic acid	hso3f
243	CHClCCHCl	1,3-dichloroallene	chclcchcl
244	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
245	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
246	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
247	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
248	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
249	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
250	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
251	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
252	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
253	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
254	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
255	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
256	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
257	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
258	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
259	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
260	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
261	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
262	C₄H₉F	1-fluorobutane	butaf1
263	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
264	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
265	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
266	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
267	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
268	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
269	C₆H₆	2,4-Hexadiyne	hexadiyne
270	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
271	C₆H₆	Benzene	benzene
272	C₆H₆⁺	Benzene cation	c6h6+
273	C₆H₈	(E)-hexa-1,3,5-triene	c821078
274	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
275	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
276	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
277	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
278	C₆H₈	3-Methylenecyclopentene	c930267
279	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
280	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
281	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
282	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
283	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
284	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
285	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
286	C₆H₁₀	1-Hexyne	hexyne1
287	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
288	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
289	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
290	C₆H₁₀	2-Hexyne	c764352
291	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
292	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
293	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
294	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
295	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
296	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
297	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
298	C₆H₁₂	3-methylenepentane	c760214
299	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
300	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
301	C₆H₁₂	Cyclopentane, methyl-	c96377
302	C₆H₁₂	Ethylcyclobutane	c4806615
303	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
304	C₆H₁₄	Hexane	hexane
305	C₆H₁₄	Pentane, 2-methyl-	penta2
306	C₆H₁₄	Pentane, 3-methyl-	penta3
307	C₄N₂	2-Butynedinitrile	c4n2
308	C₃H₃N₃	1,3,5-Triazine	triazine135
309	CH₃N₅	5-Aminotetrazole	c4418615
310	C₄H₄N₂	1,3-Diazine	diazine13
311	C₄H₄N₂	Pyridazine	pyridazine
312	C₄H₄N₂	Succinonitrile	c110612
313	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
314	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
315	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
316	C₅H₅N	E-2,4-pentadienenitrile	bdcn
317	C₅H₅N	Pyridine	pyridine
318	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
319	C₅H₇N	(E)-2-Pentenenitrile	c26294984
320	C₅H₇N	(E)-3-Pentenenitrile	c16529661
321	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
322	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
323	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
324	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
325	C₅H₉N	Pentanenitrile	c110598
326	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
327	C₅H₁₁N	Cyclopentanamine	cypentam
328	C₄H₁₂N₂	1,2-Butanediamine	c4426486
329	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
330	Li₂CO₃	Lithium Carbonate	li2co3
331	C₂O₄^--	oxalate anion	c2o4
332	C₄H₄O₂	2(5H)-Furanone	furanone
333	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
334	C₂H₄N₂O₂	Oxalamide	oxalamide
335	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
336	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
337	C₂H₄O₄	Formic acid dimer	fadimer
338	C₄H₅NO	3-Methylisoxazole	isox3m
339	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
340	C₄H₅NS	4-Methylthiazole	c693958
341	C₅H₆S	Thiophene, 2-methyl-	c554143
342	C₅H₆S	Thiophene, 3-methyl-	c616444
343	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
344	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
345	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
346	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
347	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
348	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
349	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
350	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
351	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
352	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
353	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
354	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
355	C₄H₇NO	Methacrylamide	c79390
356	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
357	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
358	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
359	NH₂COOC₂H₅	Urethane	urethane
360	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
361	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
362	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
363	NH₂CONHC₂H₅	Urea, ethyl-	c625525
364	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
365	C₄H₈O₂	1,4-Dioxane	dioxan14
366	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
367	C₄H₈OS	s-Ethyl thioacetate	c625605
368	C₃H₈O₃	1,2,3-Propanetriol	glycerin
369	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
370	C₄H₉NO	Butanamide	c541355
371	C₄H₉NO	Propanamide, 2-methyl-	c563837
372	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
373	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
374	C₅H₁₀O	2-Pentanone	mpk
375	C₅H₁₀O	Cyclopentanol	c96413
376	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
377	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
378	C₅H₁₀S	Cyclopentanethiol	c1679078
379	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
380	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
381	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
382	C₄H₁₀O₂	1,3-Butanediol	budiol13
383	C₄H₁₀O₂	1,4-Butanediol	budiol14
384	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
385	C₄H₁₀OS	Diethyl sulfoxide	c70291
386	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
387	C₄H₁₁NO	Diethylhydroxylamine	c3710847
388	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
389	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
390	C₅H₁₂O	1-Pentanol	pentanol1
391	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
392	C₅H₁₂O	2-Pentanol	peol2
393	C₅H₁₂O	Butane, 1-methoxy-	meobu
394	C₅H₁₂O	Propane, 1-ethoxy-	proet
395	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
396	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
397	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
398	C₅H₁₂S	1-Pentanethiol	c110667
399	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
400	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
401	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
402	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
403	C₅H₁₂S	Ethyl propyl sulfide	c4110503
404	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
405	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
406	CF₃CN	Acetonitrile, trifluoro-	cf3cn
407	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
408	B₂F₄	Diboron tetrafluoride	b2f4
409	C₂F₄	Tetrafluoroethylene	c2f4
410	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
411	C₂FCl₃	fluorotrichloroethene	c2fcl3
412	C₂Cl₄	Tetrachloroethylene	c2cl4
413	PF₅	Phosphorus pentafluoride	pf5
414	PCl₅	Phosphorus pentachloride	pcl5
415	SbCl₅	Antimony pentachloride	sbcl5
416	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
417	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
418	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
419	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
420	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
421	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
422	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
423	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
424	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
425	C₇H₈	cycloheptatriene	cht
426	C₇H₈	Quadricyclane	qucy
427	C₇H₁₆	3-methylhexane	hex3m
428	C₇H₁₆	heptane	heptane
429	C₆H₇N	2-Methylpyridine	mp
430	C₆H₅NH₂	aniline	aniline
431	N₂O₅	Dinitrogen pentoxide	n2o5
432	C₄H₂O₃	Maleic Anhydride	malan
433	C₆H₅O	phenoxy radical	phenoxy
434	C₅H₅NO	2(1H)-Pyridinone	c72762006
435	C₅H₅NO	2(3H)-Pyridinone	c9000048
436	C₅H₅NO	2(5H)-Pyridinone	c9000037
437	C₅H₅NO	2-Pyridinol	c109104
438	C₅H₅NO	3(2H)-Pyridinone	c9000004
439	C₅H₅NO	3(4H)-Pyridinone	c9000026
440	C₅H₅NO	3(6H)-Pyridinone	c9000015
441	C₅H₅NO	3-Pyridinol	c109002
442	C₅H₅NO	4(1H)-Pryidinone	c9000060
443	C₅H₅NO	4(3H)-Pryidinone	c9000059
444	C₅H₅NO	4-Pyridinol	c626642
445	C₆H₅OH	phenol	phenol
446	C₆H₆O	2,4-Cyclohexadienone	c24599573
447	C₆H₅SH	Benzenethiol	phsh
448	C₄H₈O₂S	Sulfolane	sulfolane
449	CH(C₂H₃)₃	trivinyl methane	tvm
450	C₆H₁₂O	hexanal	c6h12o
451	CF₃COCl	trifluoroacetyl chloride	cf3cocl
452	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
453	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
454	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
455	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
456	C₆H₅CHCH₂	Styrene	styrene
457	C₈H₈	cubane	cubane
458	C₆H₅CH₂CH₃	Ethylbenzene	etbz
459	CH₃C₆H₄CH₃	meta-xylene	mxylene
460	CH₃C₆H₄CH₃	paraxylene	pxylene
461	C₈H₁₆	cyclooctane	cyclooct
462	C₈H₁₈	Octane	c8h18
463	C₄O₄^--	squarate dianion	c4o4--
464	C₄H₄N₂O₂	Uracil	uracil
465	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
466	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
467	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
468	C₂F₆	hexafluoroethane	c2f6
469	IF₇	Iodine heptafluoride	if7
470	C₆H₄F₂	metadifluorobenzene	mdfb
471	C₉H₁₂	n-propyl benzene	prbz
472	C₆H₅NO₂	Nitrobenzene	c6h5no2
473	C₁₀H₁₆	adamantane	adamantane
474	C₃F₈	perfluoropropane	c3f8
475	Fe(CO)₅	Iron pentacarbonyl	ipc
476	Fe(C₅H₅)₂	ferrocene	fecp2
477	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
478	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
479	C₁₂H₈	Acenaphthylene	acenaph
480	C₁₂H₁₀	biphenyl	biphenyl
481	C₆H₁₂O₆	Inositol	inositol
482	C₆F₆	hexafluorobenzene	c6f6
483	C₁₃H₁₀	Fluorene	fluorene
484	C₁₄H₁₀	Anthracene	anth
485	C₁₄H₁₀	Phenanthrene	phenanthrene
486	C₁₈H₁₂	Tetracene	tetracene
487	C₆₀	Buckminsterfullerene	c60

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Chromium atom

Manganese atom

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

NeH

neon hydrogen

neh

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

BC⁺

boron monocarbide cation

bc+

SiC⁺

silicon monocarbide cation

sic+

TiN

Titanium mononitride

tin

PN^-

phosphorus nitride anion

pn-

SbN

Antimony nitride

sbn

HNC

hydrogen isocyanide

hnc

NaO^-

sodium oxide anion

nao-

MgS

magnesium sulfide

mgs

CSe⁺

Carbon monoselenide cation

cse+

MgOH

magnesium hydroxide

mgoh

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

NCl⁺

nitrogen monochloride cation

ncl+

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

BrCl⁺

bromine chloride cation

brcl+

FHF

Hydrogen difluoride

fhf

CH₃Cl⁺

Methyl chloride cation

ch3cl+

C₃H₃

Propargyl radical

propargyl

C₃H₃^-

Propargyl anion

c3h3-

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNO₂

Nitrous acid

hno2

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₃OOH

Methyl peroxide

ch3ooh

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃CH₂OH

Ethanol

etoh

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

MgCl₂

Magnesium dichloride

mgcl2

ZnCl₂

Zinc dichloride

zncl2

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₃CCH

1-Buten-3-yne

c2h3cch

H₂CCCCH₂

Butatriene

h2cccch2

C₄H₆

Cyclobutene

c822355

C₄H₆

Methylenecyclopropane

c6142730

CH₂CCHCH₃

1,2-Butadiene

butad12

CH₃CCCH₃

2-Butyne

c503173

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

B(CH₃)₃

trimethylborane

bme3

C(CH₃)₃

Tert-butyl radical

tbutyl

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

CH₃CH(CH₃)CH₃

Isobutane

isobutane

SiH(CH₃)₃

trimethylsilane

trimsi

P₄

Phosphorus tetramer

C₃H₃N

acrylonitrile

ch2chcn

C₃H₇N

Cyclopropylamine

cpram

C₃H₇N

Azetidine

azet

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

N(CH₃)₃

Trimethylamine

trimeam

Li₂O₂

dilithium dioxide

li2o2

B₂O₂

Diboron dioxide

b2o2

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Cyclopropanone

cpone

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

NH₂CSNH₂

Thiourea

thiourea

CH₃COOH

Acetic acid

ch3cooh

CH₃OCHO

methyl formate

ch3ocho

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃CONH₂

Acetamide

acetamide

100

C₃H₆O

Propylene oxide

prox

101

CH₃COCH₃

Acetone

acetone

102

C₃H₆S

Thietane

thietane

103

C₃H₆S

Thiirane, methyl-

methiirane

104

C₂H₆O₂

1,2-Ethanediol

ethdiol

105

CH₃SOCH₃

Dimethyl sulfoxide

dmso

106

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

107

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

108

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

109

C₃H₇SH

1-Propanethiol

prsh

110

CH₃CHSHCH₃

2-Propanethiol

isoprsh

111

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

112

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

113

Na₂F₂

Sodium Fluoride Dimer

na2f2

114

Na₂Cl₂

Disodium dichloride

na2cl2

115

C₂Cl₂

dichloroacetylene

c2cl2

116

ClNO₂

Nitryl chloride

clno2

117

N₂F₂

(Z)-Difluorodiazene

n2f2_z

118

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

119

CCl₂O

Phosgene

cl2co

120

AlF₂Cl

Aluminum chloride difluoride

alclf2

121

AlFCl₂

Aluminum dichloride fluoride

alcl2f

122

AlCl₃

Aluminum trichloride

alcl3

123

AlBr₃

Aluminum Bromide

albr3

124

ClO₃

Chlorine trioxide

clo3

125

BrO₃^-

Bromate anion

bro3-

126

CF₃

Trifluoromethyl radical

cf3

127

CCl₃

Trichloromethyl radical

ccl3

128

PF₃

Phosphorus trifluoride

pf3

129

PCl₃

Phosphorus trichloride

pcl3

130

AsBr₃

Arsenic tribromide

asbr3

131

ClSSCl

Disulfur dichloride

s2cl2

132

CHCl₃

Chloroform

chcl3

133

SiHCl₃

Trichlorosilane

sihcl3

134

CHCl₂I

dichloroiodomethane

chcl2i

135

CHI₃

Iodoform

chi3

136

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

137

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

138

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

139

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

140

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

141

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

142

CH₃COF

Acetyl fluoride

ch3cof

143

CH₃COCl

Acetyl Chloride

ch3cocl

144

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

145

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

146

CH₂CFCH₃

2-fluoropropene

2fpro

147

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

148

C₅H₆

1,3-Cyclopentadiene

c542927

149

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

150

C₅H₆

3-Penten-1-yne, (E)-

c2004695

151

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

152

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

153

C₅H₆

Cyclopropylacetylene

c6746947

154

C₅H₇

1,3-pentadienyl radical

pdyl

155

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

156

C₅H₈

1,2-Pentadiene

c591957

157

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

158

C₅H₈

1,3-Pentadiene, (E)-

c2004708

159

C₅H₈

2,3-Pentadiene

c591968

160

C₅H₈

Cyclopentene

c142290

161

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

162

C₅H₁₀

1-Butene, 2-methyl-

c563462

163

C₅H₁₀

2-Pentene, (E)-

c646048

164

C₅H₁₀

2-Pentene, (Z)-

c627203

165

C₅H₁₀

Cyclopentane

c287923

166

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

167

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

168

C₅H₁₂

Butane, 2-methyl-

buta2

169

C₅H₁₂

Pentane

pentane

170

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

171

C₂H₃N₃

1H-1,2,4-Triazole

c288880

172

C₃H₄N₂

1H-Pyrazole

1hpyraz

173

C₄H₅N

(E)-2-Butenenitrile

c627269

174

C₄H₅N

(Z)-2-Butenenitrile

c1190767

175

C₄H₅N

2H-pyrrole

pyrrole2

176

C₄H₅N

3H-pyrrole

pyrrole3

177

C₄H₅N

Cyclopropanecarbonitrile

c5500210

178

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

179

C₃H₆N₂

3-Aminopropionitrile

c151188

180

C₅H₈

Spiropentane

c157404

181

C₄H₉N

Cyclobutylamine

cbam

182

C₄H₉N

Pyrrolidine

pyrrolidine

183

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

184

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

185

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

186

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

187

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

188

H₂SO₄

Sulfuric acid

h2so4

189

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

190

CH₃NO₃

Methyl nitrate

ch3no3

191

C₄H₄O

Furan

furan

192

C₄H₄O⁺

Furan cation

furan+

193

C₄H₄S

Thiophene

furans

194

C₃H₄O₂

β–Propiolactone

beta

195

C₃H₄O₂

2-Propenoic acid

propenoic2

196

CH₂CHCONH₂

Acrylamide

c79061

197

CH₅N₃S

Hydrazinecarbothioamide

c79196

198

H₂NCH₂COOH

Glycine

glycine

199

C₄H₆O

Cyclobutanone

cbutone

200

C₄H₆O

Furan, 2,3-dihydro-

furan23h

201

CHOCHCHCH₃

2-Butenal

butenal2

202

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

203

C₂H₆N₂O

Urea, methyl-

c598505

204

C₃H₆O₂

1,3-Dioxolane

dioxolane

205

C₃H₇NO

Propanamide

propanam

206

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

207

C₄H₈O

Furan, tetrahydro-

thf

208

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

209

CH₃COCH₂CH₃

2-Butanone

buta2one

210

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

211

CHOCH₂CH₂CH₃

Butanal

butanal

212

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

213

C₃H₈O₂

Methane, dimethoxy-

c109875

214

C₃H₈O₂

Propylene glycol

c57556

215

C₃H₈S₂

1,3-Propanedithiol

c109808

216

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

217

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

218

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

219

C₄H₁₀O

Ethoxy ethane

etoet

220

C₄H₁₀O

Propane, 2-methoxy-

c598538

221

C₄H₁₀O⁺

1-Butanol cation

butanol1+

222

C₂H₅SC₂H₅

Diethyl sulfide

etset

223

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

224

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

225

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

226

FNO₃

Fluorine nitrate

fno3

227

ClFO₃

Perchloryl fluoride

clfo3

228

SO₂Cl₂

Sulfuryl chloride

so2cl2

229

F₃NO

Nitrogen trifluoride oxide

f3no

230

F₃PO

Phosphoryl fluoride

pf3o

231

Cl₃PO

Phosphoryl chloride

pcl3o

232

CF₄

Carbon tetrafluoride

cf4

233

SiF₄

Silicon tetrafluoride

sif4

234

CFCl₃

Trichloromonofluoromethane

cfcl3

235

CCl₄

Carbon tetrachloride

ccl4

236

CCl₄⁺

Carbon tetrachloride cation

ccl4+

237

SiCl₄

Silane, tetrachloro-

sicl4

238

CF₃I

trifluoroiodomethane

cf3i

239

CBr₃I

tribromoiododmethane

cbr3i

240

CHClCCl₂

Trichloroethylene

chclccl2

241

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

242

HSO₃F

Fluorosulfonic acid

hso3f

243

CHClCCHCl

1,3-dichloroallene

chclcchcl

244

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

245

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

246

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

247

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

248

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

249

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

250

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

251

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

252

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

253

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

254

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

255

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

256

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

257

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

258

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

259

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

260

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

261

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

262

C₄H₉F

1-fluorobutane

butaf1

263

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

264

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

265

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

266

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

267

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

268

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

269

C₆H₆

2,4-Hexadiyne

hexadiyne

270

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

271

C₆H₆

Benzene

benzene

272

C₆H₆⁺

Benzene cation

c6h6+

273

C₆H₈

(E)-hexa-1,3,5-triene

c821078

274

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

275

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

276

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

277

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

278

C₆H₈

3-Methylenecyclopentene

c930267

279

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

280

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

281

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

282

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

283

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

284

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

285

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

286

C₆H₁₀

1-Hexyne

hexyne1

287

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

288

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

289

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

290

C₆H₁₀

2-Hexyne

c764352

291

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

292

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

293

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

294

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

295

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

296

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

297

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

298

C₆H₁₂

3-methylenepentane

c760214

299

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

300

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

301

C₆H₁₂

Cyclopentane, methyl-

c96377

302

C₆H₁₂

Ethylcyclobutane

c4806615

303

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

304

C₆H₁₄

Hexane

hexane

305

C₆H₁₄

Pentane, 2-methyl-

penta2

306

C₆H₁₄

Pentane, 3-methyl-

penta3

307

C₄N₂

2-Butynedinitrile

c4n2

308

C₃H₃N₃

1,3,5-Triazine

triazine135

309

CH₃N₅

5-Aminotetrazole

c4418615

310

C₄H₄N₂

1,3-Diazine

diazine13

311

C₄H₄N₂

Pyridazine

pyridazine

312

C₄H₄N₂

Succinonitrile

c110612

313

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

314

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

315

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

316

C₅H₅N

E-2,4-pentadienenitrile

bdcn

317

C₅H₅N

Pyridine

pyridine

318

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

319

C₅H₇N

(E)-2-Pentenenitrile

c26294984

320

C₅H₇N

(E)-3-Pentenenitrile

c16529661

321

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

322

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

323

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

324

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

325

C₅H₉N

Pentanenitrile

c110598

326

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

327

C₅H₁₁N

Cyclopentanamine

cypentam

328

C₄H₁₂N₂

1,2-Butanediamine

c4426486

329

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

330

Li₂CO₃

Lithium Carbonate

li2co3

331

C₂O₄^--

oxalate anion

c2o4

332

C₄H₄O₂

2(5H)-Furanone

furanone

333

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

334

C₂H₄N₂O₂

Oxalamide

oxalamide

335

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

336

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

337

C₂H₄O₄

Formic acid dimer

fadimer

338

C₄H₅NO

3-Methylisoxazole

isox3m

339

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

340

C₄H₅NS

4-Methylthiazole

c693958

341

C₅H₆S

Thiophene, 2-methyl-

c554143

342

C₅H₆S

Thiophene, 3-methyl-

c616444

343

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

344

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

345

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

346

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

347

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

348

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

349

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

350

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

351

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

352

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

353

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

354

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

355

C₄H₇NO

Methacrylamide

c79390

356

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

357

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

358

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

359

NH₂COOC₂H₅

Urethane

urethane

360

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

361

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

362

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

363

NH₂CONHC₂H₅

Urea, ethyl-

c625525

364

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

365

C₄H₈O₂

1,4-Dioxane

dioxan14

366

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

367

C₄H₈OS

s-Ethyl thioacetate

c625605

368

C₃H₈O₃

1,2,3-Propanetriol

glycerin

369

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

370

C₄H₉NO

Butanamide

c541355

371

C₄H₉NO

Propanamide, 2-methyl-

c563837

372

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

373

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

374

C₅H₁₀O

2-Pentanone

mpk

375

C₅H₁₀O

Cyclopentanol

c96413

376

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

377

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

378

C₅H₁₀S

Cyclopentanethiol

c1679078

379

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

380

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

381

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

382

C₄H₁₀O₂

1,3-Butanediol

budiol13

383

C₄H₁₀O₂

1,4-Butanediol

budiol14

384

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

385

C₄H₁₀OS

Diethyl sulfoxide

c70291

386

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

387

C₄H₁₁NO

Diethylhydroxylamine

c3710847

388

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

389

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

390

C₅H₁₂O

1-Pentanol

pentanol1

391

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

392

C₅H₁₂O

2-Pentanol

peol2

393

C₅H₁₂O

Butane, 1-methoxy-

meobu

394

C₅H₁₂O

Propane, 1-ethoxy-

proet

395

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

396

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

397

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

398

C₅H₁₂S

1-Pentanethiol

c110667

399

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

400

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

401

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

402

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

403

C₅H₁₂S

Ethyl propyl sulfide

c4110503

404

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

405

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

406

CF₃CN

Acetonitrile, trifluoro-

cf3cn

407

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

408

B₂F₄

Diboron tetrafluoride

b2f4

409

C₂F₄

Tetrafluoroethylene

c2f4

410

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

411

C₂FCl₃

fluorotrichloroethene

c2fcl3

412

C₂Cl₄

Tetrachloroethylene

c2cl4

413

PF₅

Phosphorus pentafluoride

pf5

414

PCl₅

Phosphorus pentachloride

pcl5

415

SbCl₅

Antimony pentachloride

sbcl5

416

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

417

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

418

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

419

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

420

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

421

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

422

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

423

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

424

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

425

C₇H₈

cycloheptatriene

cht

426

C₇H₈

Quadricyclane

qucy

427

C₇H₁₆

3-methylhexane

hex3m

428

C₇H₁₆

heptane

429

C₆H₇N

2-Methylpyridine

430

C₆H₅NH₂

aniline

431

N₂O₅

Dinitrogen pentoxide

n2o5

432

C₄H₂O₃

Maleic Anhydride

malan

433

C₆H₅O

phenoxy radical

phenoxy

434

C₅H₅NO

2(1H)-Pyridinone

c72762006

435

C₅H₅NO

2(3H)-Pyridinone

c9000048

436

C₅H₅NO

2(5H)-Pyridinone

c9000037

437

C₅H₅NO

2-Pyridinol

c109104

438

C₅H₅NO

3(2H)-Pyridinone

c9000004

439

C₅H₅NO

3(4H)-Pyridinone

c9000026

440

C₅H₅NO

3(6H)-Pyridinone

c9000015

441

C₅H₅NO

3-Pyridinol

c109002

442

C₅H₅NO

4(1H)-Pryidinone

c9000060

443

C₅H₅NO

4(3H)-Pryidinone

c9000059

444

C₅H₅NO

4-Pyridinol

c626642

445

C₆H₅OH

phenol

446

C₆H₆O

2,4-Cyclohexadienone

c24599573

447

C₆H₅SH

Benzenethiol

phsh

448

C₄H₈O₂S

Sulfolane

sulfolane

449

CH(C₂H₃)₃

trivinyl methane

tvm

450

C₆H₁₂O

hexanal

c6h12o

451

CF₃COCl

trifluoroacetyl chloride

cf3cocl

452

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

453

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

454

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

455

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

456

C₆H₅CHCH₂

Styrene

styrene

457

C₈H₈

cubane

458

C₆H₅CH₂CH₃

Ethylbenzene

etbz

459

CH₃C₆H₄CH₃

meta-xylene

mxylene

460

CH₃C₆H₄CH₃

paraxylene

pxylene

461

C₈H₁₆

cyclooctane

cyclooct

462

C₈H₁₈

Octane

c8h18

463

C₄O₄^--

squarate dianion

c4o4--

464

C₄H₄N₂O₂

Uracil

uracil

465

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

466

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

467

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

468

C₂F₆

hexafluoroethane

c2f6

469

IF₇

Iodine heptafluoride

if7

470

C₆H₄F₂

metadifluorobenzene

mdfb

471

C₉H₁₂

n-propyl benzene

prbz

472

C₆H₅NO₂

Nitrobenzene

c6h5no2

473

C₁₀H₁₆

adamantane

474

C₃F₈

perfluoropropane

c3f8

475

Fe(CO)₅

Iron pentacarbonyl

ipc

476

Fe(C₅H₅)₂

ferrocene

fecp2

477

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

478

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

479

C₁₂H₈

Acenaphthylene

acenaph

480

C₁₂H₁₀

biphenyl

481

C₆H₁₂O₆

Inositol

inositol

482

C₆F₆

hexafluorobenzene

c6f6

483

C₁₃H₁₀

Fluorene

fluorene

484

C₁₄H₁₀

Anthracene

anth

485

C₁₄H₁₀

Phenanthrene

phenanthrene

486

C₁₈H₁₂

Tetracene

tetracene

487

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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