CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCD /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 cation	²B₁	C_2v
163	CH₄⁺	Methane cation	²T₂	T_d
164	CH₄⁺	Methane cation	²B₂	D_2d
165	CHD₃	methane-d3	¹A₁	C_3v
166	SiH₂D₂	silane-d2
167	SiH₄	Silane	¹A₁	T_d
168	GeH₄	Germane	¹A₁	T_d
169	SnH₄	Stannane
170	SiH₅⁺	Silane, protonated
171	N	Nitrogen atom	⁴S	K_h
172	N^-	Nitrogen atom anion	³S	K_h
173	N⁺	Nitrogen atom cation	³P	K_h
174	P	Phosphorus atom	⁴S	K_h
175	P^-	Phosphorus atom anion	³P	K_h
176	P⁺	Phosphorus atom cation	³P	K_h
177	V	Vanadium atom	⁴F	K_h
178	V⁺	Vanadium atom cation	⁵D	K_h
179	As	Arsenic atomic	⁴S	K_h
180	As^-	Arsenic anion	³P	K_h
181	As⁺	Arsenic cation	³P	K_h
182	Sb	Antimony atom
183	NH	Imidogen	³Σ^-	C_∞v
184	NH	Imidogen	¹Σ⁺	C_∞v
185	NH^-	Imidogen anion	²Π	C_∞v
186	NH⁺	imidogen cation	²Π	C_∞v
187	PH	phosphorus monohydride	³Σ^-	C_∞v
188	PH	phosphorus monohydride	¹Δ	C_∞v
189	PH^-	phosphorus monohydride anion	²Π	C_∞v
190	PH⁺	phosphorus monohydride cation	²Π	C_∞v
191	AsH	Arsenic monohydride	³Σ	C_∞v
192	AsH	Arsenic monohydride	¹Σ	C_∞v
193	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
194	SbH	Antimony monohydride
195	ND₂	Amidogen-d2	²B₁	C_2v
196	NH₂	Amino radical	²B₁	C_2v
197	NH₂^-	amino anion	¹A₁	C_2v
198	NH₂⁺	Amino cation	³B₁	C_2v
199	NH₂⁺	Amino cation	¹A₁	C_2v
200	PH₂	Phosphino radical	²B₁	C_2v
201	PH₂^-	Phosphino anion	¹A₁	C_2v
202	PH₂⁺	Phosphino cation	¹A₁	C_2v
203	AsH₂	Arsenic dihydride	²A₁	C_2v
204	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
205	ND₃	Ammonia-d3	¹A₁	C_3v
206	NH₃	Ammonia	¹A₁	C_3v
207	NH₃^-	Ammonia anion	²A₁	C_3v
208	NH₃⁺	ammonia cation	²A₂^"	D_3h
209	PH₃	Phosphine	¹A₁	C_3v
210	PH₃⁺	Phosphine cation	²A₁	C_3v
211	AsH₃	Arsine	¹A₁	C_3v
212	AsH₃⁺	Arsine cation	²A₁	C_3v
213	SbH₃	Stibine
214	AsH₄⁺	Arsonium
215	NH₄	Ammonium radical
216	NH₄⁺	ammonium cation	¹A₁	T_d
217	PH₄	Phosphoranyl radical
218	PH₄⁺	phosphonium cation
219	O	Oxygen atom	³S	K_h
220	O^-	Oxygen atom anion	²P	K_h
221	O⁺	Oxygen atom cation	⁴S	K_h
222	S	Sulfur atom	³P	K_h
223	S	Sulfur atom
224	S^-	Sulfur atom anion	²P	K_h
225	S⁺	Sulfur atom cation	⁴S	K_h
226	Se	Selenium atom	³P	K_h
227	Se^-	Selenium atom anion	²P	K_h
228	Se⁺	Selenium atom cation	⁴S	K_h
229	Te	Tellurium atom
230	Te⁺	Tellurium atom cation
231	DO	Hydroxyl-d	²Π	C_∞v
232	OH	Hydroxyl radical	²Π	C_∞v
233	OH^-	hydroxide anion	¹Σ	C_∞v
234	OH⁺	hydoxyl cation	³Σ	C_∞v
235	OH⁺	hydoxyl cation	¹Σ	C_∞v
236	DS	Mercapto-d	²Π	C_∞v
237	HS	Mercapto radical	²Π	C_∞v
238	HS^-	mercapto anion	¹Σ	C_∞v
239	HS⁺	sulfur monohydride cation	³Σ	C_∞v
240	CrH	Chromium hydride	⁶Σ	C_∞v
241	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
242	HSe	Selenium monohydride	²Π	C_∞v
243	HSe^-	selenium monohydride anion	¹Σ	C_∞v
244	HSe⁺	selenium monohydride cation	³Σ	C_∞v
245	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
246	TeH	Telluryl radical
247	D₂O	Deuterium oxide	¹A₁	C_2v
248	H₂O	Water	¹A₁	C_2v
249	H₂O^-	water anion	²A₁	C_2v
250	H₂O^-	water anion	²A^'	C_s
251	H₂O⁺	water cation	²B₁	C_2v
252	HDO	Water-d1	¹A₁	C_2v
253	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
254	H₂S	Hydrogen sulfide	¹A₁	C_2v
255	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
256	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
257	H₂Se	Hydrogen selenide	¹A₁	C_2v
258	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
259	H₂Te	Hydrogen Telluride
260	H₃O⁺	hydronium cation	¹A₁	C_3v
261	H₃S⁺	Sulfonium cation	¹A₁	C_3v
262	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
263	F	Fluorine atom	²P	K_h
264	F^-	Fluorine atom anion	¹S	K_h
265	F⁺	Fluorine atom cation	³S	K_h
266	F⁺	Fluorine atom cation	¹D	K_h
267	Cl	Chlorine atom	²P	K_h
268	Cl^-	Chlorine atom anion	¹S	K_h
269	Cl⁺	Chlorine atom cation	³P	K_h
270	Cl⁺	Chlorine atom cation	¹D	K_h
271	Br	Bromine atom	²P	K_h
272	Br^-	Bromine atom anion	¹S	K_h
273	Br⁺	Bromine atom cation	³P	K_h
274	I	Iodine atom	²P	K_h
275	I^-	Iodine atom anion	¹S	K_h
276	I⁺	Iodine atom cation	³P	K_h
277	DF	Hydrofluoric acid-d	¹Σ	C_∞v
278	HF	Hydrogen fluoride	¹Σ	C_∞v
279	HF^-	hydrogen fluoride anion	²Σ	C_∞v
280	HF⁺	hydrogen fluoride cation	²Π	C_∞v
281	DCl	Hydrochloric acid-d	¹Σ	C_∞v
282	HCl	Hydrogen chloride	¹Σ	C_∞v
283	HCl^-	hydrogen chloride anion	²Σ	C_∞v
284	HCl⁺	hydrogen chloride cation	²Π	C_∞v
285	HBr	hydrogen bromide	¹Σ	C_∞v
286	HBr^-	hydrogen bromide anion	²Σ	C_∞v
287	HBr⁺	hydrogen bromide cation	²Π	C_∞v
288	HI	Hydrogen iodide	¹Σ	C_∞v
289	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
290	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
291	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
292	Ne	Neon atom	¹S	K_h
293	Ne	Neon atom
294	Ne^-	Neon atom anion	²S	K_h
295	Ne⁺	Neon atom cation	²P	K_h
296	Ar	Argon atom	¹S	K_h
297	Ar^-	Argon atom anion	²S	K_h
298	Ar⁺	Argon atom cation	²P	K_h
299	Kr	Krypton atom	¹S	K_h
300	Kr⁺	Krypton cation	²P	K_h
301	Xe	Xenon atom	¹S	K_h
302	HeLi⁺	Helium Lithium cation
303	NeH	neon hydrogen	²Σ	C_∞v
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	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
311	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
312	NaLi	lithium sodium	¹Σ	C_∞v
313	NaLi^-	lithium sodium anion	²Σ	C_∞v
314	NaLi⁺	lithium sodium cation	²Σ	C_∞v
315	LiK	Lithium Potassium	¹Σ	C_∞v
316	Na₂	Sodium diatomic	¹Σ_g	D_∞h
317	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
318	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
319	NaK	Sodium Potassium	¹Σ	C_∞v
320	NaK⁺	Sodium Potassium diatomic cation		1
321	K₂	Potassium diatomic	¹Σ_g	D_∞h
322	LiBe	Lithium Beryllium	²Σ	C_∞v
323	LiMg	Lithium magnesium	²Σ	C_∞v
324	NaBe	Sodium Beryllium	²Σ	C_∞v
325	NaMg	Sodium Magnesium	²Σ	C_∞v
326	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
327	Be₂	Beryllium diatomic	³Π_g	D_∞h
328	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
329	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
330	BeMg	Beryllium Magnesium	¹Σ	C_∞v
331	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
332	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
333	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
334	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
335	LiB	Lithium boride	³Π	C_∞v
336	LiAl	Lithium Aluminum
337	NaAl	Sodium aluminum	¹Σ	C_∞v
338	BeB	Beryllium monoboride	²Π	C_∞v
339	B₂	Boron diatomic	³Σ_g	D_∞h
340	B₂	Boron diatomic	¹Σ_g	D_∞h
341	B₂	Boron diatomic	⁵Σ_u	D_∞h
342	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
343	B₂⁺	Boron diatomic cation	²Π	D_∞h
344	BAl	Boron Aluminum	³Σ	C_∞v
345	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
346	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
347	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
348	BGa	Boron Gallium	³Σ	C_∞v
349	AlGa	Aluminum Gallium	³Σ	C_∞v
350	AlGa	Aluminum Gallium	¹Σ	C_∞v
351	Ga₂	Gallium diatomic	³P_iu
352	HBBH	Diborane(2)	³Σ_G	D_∞h
353	LiBH₄	Lithium borohydride	¹A₁	C_3v
354	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
355	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
356	B₂H₆	Diborane	¹A_g	D_2h
357	B₂H₆⁺	Diborane cation
358	Al₂H₆	dialane	¹A_G	D_2h
359	Ga₂H₆	digallane	¹A_G	D_2h
360	LiC	Lithium Carbide	⁴Σ	C_∞v
361	BeC	Beryllium Carbide	³Σ^-	C_∞v
362	BeC	Beryllium Carbide
363	CaC	Calcium monocarbide
364	BC	boron monocarbide	⁴Σ^-	C_∞v
365	BC	boron monocarbide	²Π	C_∞v
366	BC^-	boron monocarbide anion	³Π_u	C_∞v
367	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
368	BC⁺	boron monocarbide cation	³Σ	C_∞v
369	AlC	Aluminum carbide	⁴Σ	C_∞v
370	BSi	Boron silicide	⁴Σ	C_∞v
371	BSi	Boron silicide	²Σ	C_∞v
372	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
373	C₂	Carbon diatomic	³Π_u	D_∞h
374	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
375	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
376	C₂⁺	carbon diatomic cation	²Π	D_∞h
377	SiC	silicon monocarbide	³Σ	C_∞v
378	SiC	silicon monocarbide	¹Σ	C_∞v
379	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
380	SiC⁺	silicon monocarbide cation	²Π	C_∞v
381	Si₂	Silicon diatomic	¹Σ_g	D_∞h
382	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
383	Si₂⁺	silcon diatomic cation	²Π	D_∞h
384	GeC	Germanium monocarbide	¹Σ	C_∞v
385	GeC	Germanium monocarbide
386	SiGe	Silicon Germanium
387	Ge₂	Germanium diatomic	³Σ_g	D_∞h
388	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
389	C₂H	Ethynyl radical	²Σ	C_∞v
390	C₂H^-	Ethynyl anion	¹Σ	C_∞v
391	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
392	ZnCH₂	Zinc methylene	³B₁	C_2v
393	ZnCH₂	Zinc methylene	¹A₁	C_2v
394	ZnCH₂	Zinc methylene	¹A^'	C_s
395	C₂H₂	Acetylene	¹Σ_g	D_∞h
396	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
397	C₂H₂⁺	acetylene cation
398	CCH₂	vinylidene	¹A₁	C_2v
399	CCH₂	vinylidene	³B₂	C_2v
400	H₂CC^-	vinylidene anion
401	HCCH^-	acetylene anion
402	HCCH^-	acetylene anion
403	Si₂H₂	disilyne
404	Si₂H₂	disilyne
405	Si₂H₂	disilyne
406	Si₂H₂	disilyne
407	CH₃Li	methyl lithium	¹A₁	C_3v
408	CuCH₃	monomethyl copper	¹A₁	C_3v
409	ZnCH₃	Zinc monomethyl	²A₁	C_3v
410	CH₂BH	methyleneborane	¹A₁	C_2v
411	C₂H₃	vinyl	²A^'	C_s
412	C₂H₃^-	vinyl anion	¹A^'	C_s
413	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
414	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
415	C₂H₄	Ethylene	¹A_g	D_2h
416	C₂H₄^-	Ethylene anion	²B_2g	D_2h
417	C₂H₄^-	Ethylene anion	²A_g	C_2h
418	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
419	C₂H₄⁺	Ethylene cation	²B₃	D₂
420	CH₃CH	methylmethylene	³A^"	C_s
421	CH₂SiH₂	silaethylene	¹A₁	C_2v
422	Si₂H₄	Disilene
423	Si₂H₄	Disilene
424	Si₂H₄	Disilene
425	CH₃BH₂	methylborane	¹A^'	C_s
426	C₂H₅	Ethyl radical	²A^'	C_s
427	C₂H₅^-	Ethyl anion	¹A^'	C_s
428	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
429	C₂H₆	Ethane	¹A_1g	D_3d
430	C₂H₆	Ethane	¹A₁^'	D_3h
431	C₂H₆⁺	ethane cation	²B_g	C_2h
432	C₂H₆⁺	ethane cation	²A_g	C_i
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	AlN	Aluminum nitride	¹Σ	C_∞v
468	CN	Cyano radical	²Σ	C_∞v
469	CN^-	cyanide anion	¹Σ	C_∞v
470	CN⁺	Cyano cation	¹Σ	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 mononitride anion	¹Σ	C_∞v
475	SiN⁺	silicon mononitride cation	³Π	C_∞v
476	SiP	Silicon monophosphide	²Π	C_∞v
477	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
478	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
479	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
480	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
481	N₂	Nitrogen diatomic
482	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
483	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
484	PN	Phosphorus mononitride	¹Σ	C_∞v
485	PN^-	phosphorus nitride anion	²Π	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	HNC	hydrogen isocyanide	¹Σ	C_∞v
495	HCN	Hydrogen cyanide	¹Σ	C_∞v
496	HCN^-	Hydrogen cyanide anion	²A^'	C_s
497	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
498	HNC⁺	hydrogen isocyanide cation
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 cation

²B₁

C_2v

163

CH₄⁺

Methane cation

²T₂

T_d

164

CH₄⁺

Methane cation

²B₂

D_2d

165

CHD₃

methane-d3

¹A₁

C_3v

166

SiH₂D₂

silane-d2

167

SiH₄

Silane

¹A₁

T_d

168

GeH₄

Germane

¹A₁

T_d

169

SnH₄

Stannane

170

SiH₅⁺

Silane, protonated

171

Nitrogen atom

⁴S

K_h

172

N^-

Nitrogen atom anion

³S

K_h

173

N⁺

Nitrogen atom cation

³P

K_h

174

Phosphorus atom

⁴S

K_h

175

P^-

Phosphorus atom anion

³P

K_h

176

P⁺

Phosphorus atom cation

³P

K_h

177

Vanadium atom

⁴F

K_h

178

V⁺

Vanadium atom cation

⁵D

K_h

179

Arsenic atomic

⁴S

K_h

180

As^-

Arsenic anion

³P

K_h

181

As⁺

Arsenic cation

³P

K_h

182

Antimony atom

183

Imidogen

³Σ^-

C_∞v

184

Imidogen

¹Σ⁺

C_∞v

185

NH^-

Imidogen anion

²Π

C_∞v

186

NH⁺

imidogen cation

²Π

C_∞v

187

phosphorus monohydride

³Σ^-

C_∞v

188

phosphorus monohydride

¹Δ

C_∞v

189

PH^-

phosphorus monohydride anion

²Π

C_∞v

190

PH⁺

phosphorus monohydride cation

²Π

C_∞v

191

AsH

Arsenic monohydride

³Σ

C_∞v

192

AsH

Arsenic monohydride

¹Σ

C_∞v

193

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

194

SbH

Antimony monohydride

195

ND₂

Amidogen-d2

²B₁

C_2v

196

NH₂

Amino radical

²B₁

C_2v

197

NH₂^-

amino anion

¹A₁

C_2v

198

NH₂⁺

Amino cation

³B₁

C_2v

199

NH₂⁺

Amino cation

¹A₁

C_2v

200

PH₂

Phosphino radical

²B₁

C_2v

201

PH₂^-

Phosphino anion

¹A₁

C_2v

202

PH₂⁺

Phosphino cation

¹A₁

C_2v

203

AsH₂

Arsenic dihydride

²A₁

C_2v

204

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

205

ND₃

Ammonia-d3

¹A₁

C_3v

206

NH₃

Ammonia

¹A₁

C_3v

207

NH₃^-

Ammonia anion

²A₁

C_3v

208

NH₃⁺

ammonia cation

²A₂^"

D_3h

209

PH₃

Phosphine

¹A₁

C_3v

210

PH₃⁺

Phosphine cation

²A₁

C_3v

211

AsH₃

Arsine

¹A₁

C_3v

212

AsH₃⁺

Arsine cation

²A₁

C_3v

213

SbH₃

Stibine

214

AsH₄⁺

Arsonium

215

NH₄

Ammonium radical

216

NH₄⁺

ammonium cation

¹A₁

T_d

217

PH₄

Phosphoranyl radical

218

PH₄⁺

phosphonium cation

219

Oxygen atom

³S

K_h

220

O^-

Oxygen atom anion

²P

K_h

221

O⁺

Oxygen atom cation

⁴S

K_h

222

Sulfur atom

³P

K_h

223

Sulfur atom

224

S^-

Sulfur atom anion

²P

K_h

225

S⁺

Sulfur atom cation

⁴S

K_h

226

Selenium atom

³P

K_h

227

Se^-

Selenium atom anion

²P

K_h

228

Se⁺

Selenium atom cation

⁴S

K_h

229

Tellurium atom

230

Te⁺

Tellurium atom cation

231

Hydroxyl-d

²Π

C_∞v

232

Hydroxyl radical

²Π

C_∞v

233

OH^-

hydroxide anion

¹Σ

C_∞v

234

OH⁺

hydoxyl cation

³Σ

C_∞v

235

OH⁺

hydoxyl cation

¹Σ

C_∞v

236

Mercapto-d

²Π

C_∞v

237

Mercapto radical

²Π

C_∞v

238

HS^-

mercapto anion

¹Σ

C_∞v

239

HS⁺

sulfur monohydride cation

³Σ

C_∞v

240

CrH

Chromium hydride

⁶Σ

C_∞v

241

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

242

HSe

Selenium monohydride

²Π

C_∞v

243

HSe^-

selenium monohydride anion

¹Σ

C_∞v

244

HSe⁺

selenium monohydride cation

³Σ

C_∞v

245

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

246

TeH

Telluryl radical

247

D₂O

Deuterium oxide

¹A₁

C_2v

248

H₂O

Water

¹A₁

C_2v

249

H₂O^-

water anion

²A₁

C_2v

250

H₂O^-

water anion

²A^'

C_s

251

H₂O⁺

water cation

²B₁

C_2v

252

HDO

Water-d1

¹A₁

C_2v

253

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

254

H₂S

Hydrogen sulfide

¹A₁

C_2v

255

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

256

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

257

H₂Se

Hydrogen selenide

¹A₁

C_2v

258

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

259

H₂Te

Hydrogen Telluride

260

H₃O⁺

hydronium cation

¹A₁

C_3v

261

H₃S⁺

Sulfonium cation

¹A₁

C_3v

262

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

263

Fluorine atom

²P

K_h

264

F^-

Fluorine atom anion

¹S

K_h

265

F⁺

Fluorine atom cation

³S

K_h

266

F⁺

Fluorine atom cation

¹D

K_h

267

Chlorine atom

²P

K_h

268

Cl^-

Chlorine atom anion

¹S

K_h

269

Cl⁺

Chlorine atom cation

³P

K_h

270

Cl⁺

Chlorine atom cation

¹D

K_h

271

Bromine atom

²P

K_h

272

Br^-

Bromine atom anion

¹S

K_h

273

Br⁺

Bromine atom cation

³P

K_h

274

Iodine atom

²P

K_h

275

I^-

Iodine atom anion

¹S

K_h

276

I⁺

Iodine atom cation

³P

K_h

277

Hydrofluoric acid-d

¹Σ

C_∞v

278

Hydrogen fluoride

¹Σ

C_∞v

279

HF^-

hydrogen fluoride anion

²Σ

C_∞v

280

HF⁺

hydrogen fluoride cation

²Π

C_∞v

281

DCl

Hydrochloric acid-d

¹Σ

C_∞v

282

HCl

Hydrogen chloride

¹Σ

C_∞v

283

HCl^-

hydrogen chloride anion

²Σ

C_∞v

284

HCl⁺

hydrogen chloride cation

²Π

C_∞v

285

HBr

hydrogen bromide

¹Σ

C_∞v

286

HBr^-

hydrogen bromide anion

²Σ

C_∞v

287

HBr⁺

hydrogen bromide cation

²Π

C_∞v

288

Hydrogen iodide

¹Σ

C_∞v

289

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

290

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

291

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

292

Neon atom

¹S

K_h

293

Neon atom

294

Ne^-

Neon atom anion

²S

K_h

295

Ne⁺

Neon atom cation

²P

K_h

296

Argon atom

¹S

K_h

297

Ar^-

Argon atom anion

²S

K_h

298

Ar⁺

Argon atom cation

²P

K_h

299

Krypton atom

¹S

K_h

300

Kr⁺

Krypton cation

²P

K_h

301

Xenon atom

¹S

K_h

302

HeLi⁺

Helium Lithium cation

303

NeH

neon hydrogen

²Σ

C_∞v

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

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

311

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

312

NaLi

lithium sodium

¹Σ

C_∞v

313

NaLi^-

lithium sodium anion

²Σ

C_∞v

314

NaLi⁺

lithium sodium cation

²Σ

C_∞v

315

LiK

Lithium Potassium

¹Σ

C_∞v

316

Na₂

Sodium diatomic

¹Σ_g

D_∞h

317

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

318

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

319

NaK

Sodium Potassium

¹Σ

C_∞v

320

NaK⁺

Sodium Potassium diatomic cation

321

K₂

Potassium diatomic

¹Σ_g

D_∞h

322

LiBe

Lithium Beryllium

²Σ

C_∞v

323

LiMg

Lithium magnesium

²Σ

C_∞v

324

NaBe

Sodium Beryllium

²Σ

C_∞v

325

NaMg

Sodium Magnesium

²Σ

C_∞v

326

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

327

Be₂

Beryllium diatomic

³Π_g

D_∞h

328

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

329

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

330

BeMg

Beryllium Magnesium

¹Σ

C_∞v

331

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

332

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

333

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

334

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

335

LiB

Lithium boride

³Π

C_∞v

336

LiAl

Lithium Aluminum

337

NaAl

Sodium aluminum

¹Σ

C_∞v

338

BeB

Beryllium monoboride

²Π

C_∞v

339

B₂

Boron diatomic

³Σ_g

D_∞h

340

B₂

Boron diatomic

¹Σ_g

D_∞h

341

B₂

Boron diatomic

⁵Σ_u

D_∞h

342

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

343

B₂⁺

Boron diatomic cation

²Π

D_∞h

344

BAl

Boron Aluminum

³Σ

C_∞v

345

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

346

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

347

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

348

BGa

Boron Gallium

³Σ

C_∞v

349

AlGa

Aluminum Gallium

³Σ

C_∞v

350

AlGa

Aluminum Gallium

¹Σ

C_∞v

351

Ga₂

Gallium diatomic

³P_iu

352

HBBH

Diborane(2)

³Σ_G

D_∞h

353

LiBH₄

Lithium borohydride

¹A₁

C_3v

354

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

355

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

356

B₂H₆

Diborane

¹A_g

D_2h

357

B₂H₆⁺

Diborane cation

358

Al₂H₆

dialane

¹A_G

D_2h

359

Ga₂H₆

digallane

¹A_G

D_2h

360

LiC

Lithium Carbide

⁴Σ

C_∞v

361

BeC

Beryllium Carbide

³Σ^-

C_∞v

362

BeC

Beryllium Carbide

363

CaC

Calcium monocarbide

364

boron monocarbide

⁴Σ^-

C_∞v

365

boron monocarbide

²Π

C_∞v

366

BC^-

boron monocarbide anion

³Π_u

C_∞v

367

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

368

BC⁺

boron monocarbide cation

³Σ

C_∞v

369

AlC

Aluminum carbide

⁴Σ

C_∞v

370

BSi

Boron silicide

⁴Σ

C_∞v

371

BSi

Boron silicide

²Σ

C_∞v

372

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

373

C₂

Carbon diatomic

³Π_u

D_∞h

374

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

375

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

376

C₂⁺

carbon diatomic cation

²Π

D_∞h

377

SiC

silicon monocarbide

³Σ

C_∞v

378

SiC

silicon monocarbide

¹Σ

C_∞v

379

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

380

SiC⁺

silicon monocarbide cation

²Π

C_∞v

381

Si₂

Silicon diatomic

¹Σ_g

D_∞h

382

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

383

Si₂⁺

silcon diatomic cation

²Π

D_∞h

384

GeC

Germanium monocarbide

¹Σ

C_∞v

385

GeC

Germanium monocarbide

386

SiGe

Silicon Germanium

387

Ge₂

Germanium diatomic

³Σ_g

D_∞h

388

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

389

C₂H

Ethynyl radical

²Σ

C_∞v

390

C₂H^-

Ethynyl anion

¹Σ

C_∞v

391

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

392

ZnCH₂

Zinc methylene

³B₁

C_2v

393

ZnCH₂

Zinc methylene

¹A₁

C_2v

394

ZnCH₂

Zinc methylene

¹A^'

C_s

395

C₂H₂

Acetylene

¹Σ_g

D_∞h

396

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

397

C₂H₂⁺

acetylene cation

398

CCH₂

vinylidene

¹A₁

C_2v

399

CCH₂

vinylidene

³B₂

C_2v

400

H₂CC^-

vinylidene anion

401

HCCH^-

acetylene anion

402

HCCH^-

acetylene anion

403

Si₂H₂

disilyne

404

Si₂H₂

disilyne

405

Si₂H₂

disilyne

406

Si₂H₂

disilyne

407

CH₃Li

methyl lithium

¹A₁

C_3v

408

CuCH₃

monomethyl copper

¹A₁

C_3v

409

ZnCH₃

Zinc monomethyl

²A₁

C_3v

410

CH₂BH

methyleneborane

¹A₁

C_2v

411

C₂H₃

vinyl

²A^'

C_s

412

C₂H₃^-

vinyl anion

¹A^'

C_s

413

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

414

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

415

C₂H₄

Ethylene

¹A_g

D_2h

416

C₂H₄^-

Ethylene anion

²B_2g

D_2h

417

C₂H₄^-

Ethylene anion

²A_g

C_2h

418

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

419

C₂H₄⁺

Ethylene cation

²B₃

D₂

420

CH₃CH

methylmethylene

³A^"

C_s

421

CH₂SiH₂

silaethylene

¹A₁

C_2v

422

Si₂H₄

Disilene

423

Si₂H₄

Disilene

424

Si₂H₄

Disilene

425

CH₃BH₂

methylborane

¹A^'

C_s

426

C₂H₅

Ethyl radical

²A^'

C_s

427

C₂H₅^-

Ethyl anion

¹A^'

C_s

428

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

429

C₂H₆

Ethane

¹A_1g

D_3d

430

C₂H₆

Ethane

¹A₁^'

D_3h

431

C₂H₆⁺

ethane cation

²B_g

C_2h

432

C₂H₆⁺

ethane cation

²A_g

C_i

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

AlN

Aluminum nitride

¹Σ

C_∞v

468

Cyano radical

²Σ

C_∞v

469

CN^-

cyanide anion

¹Σ

C_∞v

470

CN⁺

Cyano cation

¹Σ

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 mononitride anion

¹Σ

C_∞v

475

SiN⁺

silicon mononitride cation

³Π

C_∞v

476

SiP

Silicon monophosphide

²Π

C_∞v

477

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

478

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

479

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

480

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

481

N₂

Nitrogen diatomic

482

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

483

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

484

Phosphorus mononitride

¹Σ

C_∞v

485

PN^-

phosphorus nitride anion

²Π

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

HNC

hydrogen isocyanide

¹Σ

C_∞v

495

HCN

Hydrogen cyanide

¹Σ

C_∞v

496

HCN^-

Hydrogen cyanide anion

²A^'

C_s

497

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

498

HNC⁺

hydrogen isocyanide cation

499

HCP⁺

Phosphaethyne cation

500

NNH

Dinitrogen monohydride

²A^'

C_s

501

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

502

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

503

LiNH₂

lithium amide

504

HBNH

Boranimine

¹Σ

C_∞v

505

CNH₂

Aminomethylidyne radical

²B₂

C_2v

506

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

507

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

508

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

509

HCNH

methyleneazane

²A^'

CS cis

510

HCNH

methyleneazane

²A^'

CS trans

511

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

512

H₂NN

Isodiazene

513

N₂H₂

(E)-diazene

¹A_g

C_2h

514

N₂H₂

(Z)-Diazene

¹A₁

C_2v

515

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

516

CH₂NH

Methanimine

¹A^'

C_s

517

CH₂NH⁺

Methanimine cation

518

CHNH₂

aminomethylene

519

CHNH₂⁺

Aminocarbene cation

520

CH₂PH

Phosphaethene

¹A^'

C_s

521

BH₂NH₂

Boranamine

522

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

523

N₂H₄

Hydrazine

¹A

C₂

524

N₂H₄⁺

hydrazine cation

²A_G

C_2h

525

CH₃NH₂

methyl amine

¹A^'

C_s

526

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

527

SiH₃NH₂

Silane, amino

528

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

529

BH₃PH₃

borane phosphine

530

BH₃NH₃

borane ammonia

¹A₁

C_3v

531

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

532

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

533

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

534

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

535

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

536

N₂H₇⁺

ammonia ammonium dimer

537

LiO

lithium oxide

²Σ

C_∞v

538

LiO^-

lithium oxide anion

¹Σ

C_∞v

539

LiO^-

lithium oxide anion

³Σ

C_∞v

540

LiO⁺

lithium oxide cation

³Σ

C_∞v

541

LiO⁺

lithium oxide cation

¹Σ

C_∞v

542

LiS

Lithium monosulfide

²Π

C_∞v

543

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

544

NaO

sodium monoxide

²Σ

C_∞v

545

NaO^-

sodium oxide anion

¹Σ

C_∞v

546

NaO⁺

sodium oxide cation

³Σ

C_∞v

547

Potassium monoxide

²Σ

C_∞v

548

KO⁺

Potassium monoxide cation

³Σ

C_∞v

549

NaS

Sodium sulfide

²Π

C_∞v

550

LiSe

Lithium monoselenide

551

BeO

beryllium oxide

¹Σ

C_∞v

552

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

553

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

554

MgO^-

magnesium oxide anion

²Σ

C_∞v

555

MgO⁺

magnesium oxide cation

²Π

C_∞v

556

CaO

Calcium monoxide

¹Σ

C_∞v

557

MgS^-

magnesium sulfide anion

²Σ

C_∞v

558

MgS⁺

magnesium sulfide cation

²Π

C_∞v

559

CaS

Calcium sulfide

¹Σ

C_∞v

560

ZnO

zinc monoxide

¹Σ

C_∞v

561

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

562

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

563

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

564

boron monoxide

²Σ

C_∞v

565

BO^-

boron monoxide anion

¹Σ

C_∞v

566

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

567

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

568

BS^-

boron monosulfide anion

¹Σ

C_∞v

569

BS⁺

boron monosulfide cation

¹Σ

C_∞v

570

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

571

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

572

ScO

Scandium monoxide

²Σ

C_∞v

573

GaO

Gallium monoxide

²Σ

C_∞v

574

GaS

Gallium monosulfide

575

BO⁺

boron monoxide cation

¹Σ

C_∞v

576

Carbon monoxide

¹Σ

C_∞v

577

Carbon monoxide

³Π

C_∞v

578

CO^-

carbon monoxide anion

²Π

C_∞v

579

CO⁺

carbon monoxide cation

²Σ

C_∞v

580

carbon monosulfide

¹Σ

C_∞v

581

CS^-

carbon monosulfide anion

²Π

C_∞v

582

CS⁺

carbon monosulfide cation

²Σ

C_∞v

583

SiO

Silicon monoxide

¹Σ

C_∞v

584

SiO^-

silicon monoxide anion

²Π

C_∞v

585

SiO⁺

silicon monoxide cation

²Σ

C_∞v

586

SiS

silicon monosulfide

¹Σ

C_∞v

587

SiS^-

silicon monosulfide anion

²Π

C_∞v

588

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

589

TiO

Titanium monoxide

³Δ

C_∞v

590

CSe

Carbon monoselenide

¹Σ

C_∞v

591

CSe^-

Carbon monoselenide anion

²Π

C_∞v

592

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

593

GeO

Germanium monoxide

¹Σ

C_∞v

594

GeS

Germanium monosulfide

¹Σ

C_∞v

595

SiSe

Silicon Monoselenide

596

SiSe⁺

Silicon Monoselenide cation

597

GeSe

Germanium monoselenide

598

Nitric oxide

²Π

C_∞v

599

NO^-

nitric oxide anion

³Σ

C_∞v

600

NO^-

nitric oxide anion

¹Δ

C_∞v

601

NO⁺

nitric oxide cation

¹Σ

C_∞v

602

Mononitrogen monosulfide

²Π

C_∞v

603

NS^-

nitrogen sulfide anion

³Σ

C_∞v

604

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

605

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

606

Phosphorus monoxide

²Π

C_∞v

607

PO^-

phosphorus monoxide anion

³Σ

C_∞v

608

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

609

phosphorus sulfide

²Σ

C_∞v

610

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

611

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

612

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

613

Vanadium monoxide

⁴Σ^-

614

AsO

Arsenic monoxide

²Π

C_∞v

615

NSe

Nitrogen monoselenide

²Π

C_∞v

616

AsS

Arsenic monosulfide

²Π

C_∞v

617

PSe

Phosphorus monoselenide

²Π

C_∞v

618

AsSe

Arsenic monoselenide

²Π

C_∞v

619

O₂

Oxygen diatomic

³Σ_g

D_∞h

620

O₂

Oxygen diatomic

¹Δ_g

D_∞h

621

O₂^-

oxygen diatomic anion

²Π

D_∞h

622

O₂^--

dioxygen dianion

623

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

624

Sulfur monoxide

³Σ

C_∞v

625

Sulfur monoxide

¹Σ

C_∞v

626

SO^-

sulfur monoxide anion

²Π

C_∞v

627

SO⁺

sulfur monoxide cation

²Π

C_∞v

628

S₂

Sulfur diatomic

³Σ_g

D_∞h

629

S₂

Sulfur diatomic

¹Σ

D_∞h

630

S₂^-

sulfur diatomic anion

²Π

D_∞h

631

S₂⁺

sulfur diatomic cation

²Π

D_∞h

632

SeO

Selenium monoxide

³Σ

C_∞v

633

SeO

Selenium monoxide

¹?

C_∞v

634

SeO^-

selenium monoxide anion

²Π

C_∞v

635

SeO⁺

selenium monoxide cation

²Π

C_∞v

636

SeS

Selenium monosulfide

³Σ

C_∞v

637

SeS^-

selenium monosulfide anion

²Π

C_∞v

638

SeS⁺

selenium monosulfide cation

²Π

C_∞v

639

TeO

Tellurium monoxide

640

Se₂

Selenium diatomic

³Σ_g

D_∞h

641

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

642

Se₂^-

selenium diatomic anion

²Π

D_∞h

643

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

644

Te₂

Tellurium diatomic

645

LiOH

lithium hydroxide

¹Σ

C_∞v

646

KOH

Potassium hydroxide

¹Σ

C_∞v

647

BeOH

beryllium monohydroxide

²A^'

C_s

648

BeOH

beryllium monohydroxide

²Σ

C_∞v

649

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

650

HBO

Boron hydride oxide

¹Σ

C_∞v

651

HBS

hydrogen boron sulfide

¹Σ

C_∞v

652

COH

Hydroxymethylidyne

653

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

654

HCO

Formyl radical

²A^'

C_s

655

HCO^-

formyl anion

¹A^'

C_s

656

HCO⁺

Formyl cation

¹Σ

C_∞v

657

HCS

Thioformyl radical

²A^'

C_s

658

HCS^-

Thioformyl anion

¹A^'

C_s

659

HCS⁺

Thioformyl cation

¹Σ

C_∞v

660

HNO

Nitrosyl hydride

¹A^'

C_s

661

HNO^-

Nitrosyl hydride anion

²A^"

C_s

662

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

663

NOH

Hydroxyimidogen

³A^"

C_s

664

NOH⁺

O-protonated nitric oxide

²A^'

C_s

665

HNS

Sulfur imide

¹A^'

C_s

666

HNS^-

Sulfur imide anion

²A

C_s

667

HO₂

Hydroperoxy radical

²A^"

C_s

668

HO₂^-

Hydroperoxy anion

¹A^'

C_s

669

HO₂⁺

Hydroperoxy cation

³A^"

C_s

670

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

671

HSO⁺

Sulfur Monoxide, S-protonated

672

SOH

Sulfur Hydroxide

673

SOH⁺

Sulfur Monoxide, protonated

674

HS₂

Thiosulfeno radical

²A^"

C_s

675

H₂CO

Formaldehyde

¹A₁

C_2v

676

H₂CO^-

formaldehyde anion

²A^'

C_s

677

H₂CO^-

formaldehyde anion

678

H₂CO⁺

formaldehyde cation

²B₂

C_2v

679

HOCH

hydroxycarbene

¹A^'

CS trans

680

HOCH

hydroxycarbene

¹A^'

CS cis

681

H₂CS

Thioformaldehyde

¹A₁

C_2v

682

H₂CS^-

thioformaldehyde anion

683

H₂CS^-

thioformaldehyde anion

684

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

685

H₂CSe

Selenoformaldehyde

686

H₂NO

nitroxide

²B₁

C_2v

687

H₂NO

nitroxide

²A^'

C_s

688

H₂O₂

Hydrogen peroxide

¹A

C₂

689

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

690

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

691

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

692

H₂OO

water oxide

693

HOSH

hydrogen thioperoxide

694

H₂S₂

Disulfane

¹A

C₂

695

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

696

H₂Se₂

hydrogen diselenide

697

CH₂OH

Hydroxymethyl radical

²A

C₁

698

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

699

CH₃O^-

methoxy anion

¹A₁

C_3v

700

CH₃O⁺

Methoxy cation

³A₁

C_3v

701

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

702

NH₂OH

hydroxylamine

¹A^'

C_s

703

NH₂OH⁺

Hydroxylamine cation

704

NH₃O

Ammonia Oxide

¹A₁

C_3v

705

H₂POH

Phosphinous acid

¹A₁^'

CS trans

706

H₂POH

Phosphinous acid

¹A₁^'

CS cis

707

H₃PO

Phosphine oxide

¹A₁

C_3v

708

NH₂SH

Thiohydroxylamine

709

NH₂SH

Thiohydroxylamine

710

NH₃S

sulfidoazane

711

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

712

CH₃OH

Methyl alcohol

¹A^'

C_s

713

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

714

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

715

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

716

CH₃OH⁺

Methyl alcohol cation

²A

C₁

717

CH₃SH

Methanethiol

¹A^'

C_s

718

CH₃SH⁺

Methanethiol cation

²A^"

C_s

719

SiH₃OH

silanol

720

CH₃SeH

Methane selenol

¹A^'

C_s

721

NH₂OH₂⁺

protonated hydroxylamine

722

NH₃OH⁺

N-protonated hydroxylamine

723

H₂OH₂O

water dimer

¹A^'

C_s

724

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

725

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

726

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

727

LiF

lithium fluoride

¹Σ

C_∞v

728

LiCl

lithium chloride

¹Σ

C_∞v

729

LiCl^-

lithium chloride anion

²Σ

C_∞v

730

LiCl⁺

lithium chloride cation

²Π

C_∞v

731

NaF

sodium fluoride

¹Σ

C_∞v

732

NaF^-

sodium fluoride anion

²Σ

C_∞v

733

NaF⁺

sodium fluoride cation

²Σ

C_∞v

734

Potassium Fluoride

¹Σ

C_∞v

735

NaCl

Sodium Chloride

¹Σ

C_∞v

736

NaCl^-

sodium chloride anion

²Σ

C_∞v

737

NaCl⁺

sodium chloride cation

²Π

C_∞v

738

KCl

Potassium Chloride

¹Σ

C_∞v

739

CuF

Copper monofluoride

¹Σ

C_∞v

740

LiBr

Lithium Bromide

¹Σ

C_∞v

741

LiBr^-

lithium bromide anion

²Σ

C_∞v

742

LiBr⁺

lithium bromide cation

²Π

C_∞v

743

CuCl

Copper monochloride

¹Σ

C_∞v

744

NaBr

Sodium Bromide

¹Σ

C_∞v

745

NaBr^-

sodium bromide anion

²Σ

C_∞v

746

NaBr⁺

sodium bromide cation

²Π

C_∞v

747

KBr

Potassium Bromide

¹Σ

C_∞v

748

LiI

Lithium Iodide

749

NaI

Sodium Iodide

750

LiF^-

lithium fluoride anion

²Σ

C_∞v

751

LiF⁺

lithium fluoride cation

²Π

C_∞v

752

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

753

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

754

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

755

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

756

CaF

Calcium monofluoride

²Σ

C_∞v

757

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

758

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

759

CaCl

calcium monochloride

²Σ

C_∞v

760

TiCl

Titanium Monochloride

⁴Σ

C_∞v

761

ZnF

Zinc monofluoride

²Σ

C_∞v

762

ZnCl

Zinc monochloride

²Σ

C_∞v

763

CaBr

Calcium monobromide

764

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

765

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

766

Boron monofluoride

¹Σ

C_∞v

767

BF^-

Boron monofluoride anion

²Π

C_∞v

768

BF⁺

Boron monofluoride cation

²Σ

C_∞v

769

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

770

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

771

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

772

BCl^-

boron monochloride anion

²Π

C_∞v

773

BCl⁺

boron monochloride cation

²Σ

C_∞v

774

AlCl

Aluminum monochloride

¹Σ

C_∞v

775

AlCl^-

aluminum monochloride anion

²Π

C_∞v

776

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

777

ScF

Scandium monofluoride

¹Σ

C_∞v

778

BBr

Boron monobromide

¹Σ

C_∞v

779

GaF

Gallium monofluoride

¹Σ

C_∞v

780

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

781

AlBr

Aluminum monobromide

782

GaCl

Gallium monochloride

¹Σ_G

C_∞v

783

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

784

AlI

Aluminum monoiodide

785

GaBr

Gallium monobromide

786

Fluoromethylidyne

²Π

C_∞v

787

CF^-

carbon monofluoride anion

³Σ

C_∞v

788

CF^-

carbon monofluoride anion

¹Σ

C_∞v

789

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

790

CCl^-

carbon monochloride anion

³Σ

C_∞v

791

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

792

SiF

silicon monofluoride

²Π

C_∞v

793

SiF^-

silicon monofluoride anion

³Σ

C_∞v

794

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

795

SiCl

Clorosilylidyne

²Π

C_∞v

796

SiCl^-

silicon monochloride anion

³Σ

C_∞v

797

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

798

CBr

Carbon monobromide

²Π

C_∞v

799

GeF

Germanium monofluoride

²Π

C_∞v

800

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

801

GeCl

Germanium monochloride

²Π

C_∞v

802

GeCl⁺

Germanium monochloride cation

803

SiBr

Silicon monobromide

²Π

C_∞v

804

SiBr⁺

Silicon monobromide cation

805

nitrogen fluoride

¹Σ

C_∞v

806

NF^-

nitrogen monofluorine anion

²Π

C_∞v

807

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

808

NCl

nitrogen monochloride

³Σ

C_∞v

809

NCl

nitrogen monochloride

¹Σ

C_∞v

810

NCl^-

nitrogen monochloride anion

²Π

C_∞v

811

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

812

phosphorus monofluoride

¹Δ

C_∞v

813

PF^-

phosphorus monofluoride anion

²Π

C_∞v

814

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

815

PCl

phosphorus chloride

¹Σ

C_∞v

816

PCl^-

phosphorus monochloride anion

²Π

C_∞v

817

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

818

AsF

Arsenic monofluoride

³Σ

C_∞v

819

AsF

Arsenic monofluoride

¹Δ

C_∞v

820

NBr

nitrogen monobromide

³Σ^-

C_∞v

821

AsCl

Arsenic monochloride

³Σ

C_∞v

822

PBr

Phosphorus monobromide

823

Oxygen monofluoride

²Π

C_∞v

824

FO^-

flourine oxide anion

¹Σ

C_∞v

825

FO⁺

fluorine monoxide cation

³Σ

C_∞v

826

ClO

Monochlorine monoxide

²Π

C_∞v

827

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

828

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

829

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

830

Monosulfur monofluoride

²Π

C_∞v

831

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

832

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

833

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

834

SCl

sulfur monochloride

²Π

C_∞v

835

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

836

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

837

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

838

BrO

Bromine monoxide

²Π

C_∞v

839

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

840

BrO⁺

Bromine monoxide cation

841

SeF

Selenium monofluoride

²Π

C_∞v

842

SBr

Sulfur monobromide radical

843

SBr⁺

Sulfur monobromide cation

844

SeCl

Selenium monochloride

²Π

C_∞v

845

Iodine monoxide

846

SeBr

Selenium monobromide

847

BrCl

Bromine monochloride

¹Σ

C_∞v

848

F₂

Fluorine diatomic

¹Σ_g

D_∞h

849

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

850

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

851

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

852

ClF^-

clorine monofluoride anion

²Σ

C_∞v

853

ClF⁺

clorine monofluoride cation

²Π

C_∞v

854

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

855

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

856

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

857

BrF

Bromine monofluoride

¹Σ

C_∞v

858

BrF^-

bromine fluoride anion

²Σ

C_∞v

859

BrF⁺

bromine fluoride cation

²Π

C_∞v

860

BrCl^-

bromine chloride anion

²Σ

C_∞v

861

BrCl⁺

bromine chloride cation

²Π

C_∞v

862

Iodine monofluoride

¹Σ

C_∞v

863

Br₂

Bromine diatomic

¹Σ_g

D_∞h

864

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

865

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

866

ICl

Iodine monochloride

¹Σ

C_∞v

867

IBr

Iodine monobromide

¹Σ

C_∞v

868

I₂

Iodine diatomic

¹Σ_g

D_∞h

869

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

870

HCF

Fluoromethylene

¹A^'

C_s

871

HCF

Fluoromethylene

³A^"

C_s

872

HCCl

Chloromethylene

¹A^'

C_s

873

HCCl

Chloromethylene

³A^"

C_s

874

HSiF

fluorosilylene

875

HSiCl

Chlorosilylene

876

HSiBr

monobromosilylene

877

CHBr

bromomethylene

¹A^'

C_s

878

CHBr

bromomethylene

³A^"

C_s

879

HOF

Hypofluorous acid

¹A^'

C_s

880

HOCl

hypochlorous acid

¹A^'

C_s

881

HOCl⁺

hypochlorous acid cation

882

HOBr

Hypobromous acid

¹A^'

C_s

883

HOBr⁺

Hypobromous acid cation

²A^"

C_s

884

HOI

Hypoiodous acid

885

F₂H⁺

Fluorine, protonated

¹A^'

C_s

886

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

887

ClFH⁺

Chlorine fluoride, F-protonated

888

FClH⁺

Chlorine fluoride, Cl-protonated

889

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

890

CH₂Br

bromomethyl radical

²A^'

C_s

891

CH₂Br

bromomethyl radical

892

CH₂F

fluoromethyl radical

²A

C_s

893

CH₂F⁺

fluoromethyl cation

894

CH₂Cl⁺

chloromethyl cation

895

CH₂Cl

chloromethyl radical

²A^'

C_s

896

CH₂Cl

chloromethyl radical

²B₁

C_2v

897

NH₂F

monofluoroamine

¹A^'

C_s

898

NH₂Cl

chloramine

¹A^'

C_s

899

CH₃F⁺

methyl fluoride cation

900

CD₃F

methylfluoride-d3

¹A₁

C_3v

901

CH₃F

Methyl fluoride

¹A₁

C_3v

902

CD₃Cl

methyl chloride d3

¹A₁

C_3v

903

CH₃Cl

Methyl chloride

¹A₁

C_3v

904

CH₃Cl⁺

Methyl chloride cation

905

SiH₃F

monofluorosilane

¹A₁

C_3v

906

SiH₃Cl

chlorosilane

¹A₁

C₁

907

CH₃Br

methyl bromide

¹A₁

C_3v

908

GeH₃F

monofluorogermane

909

GeH₃Cl

monochlorogermane

910

SiH₃Br

bromosilane

¹A₁

C_3v

911

CH₃I

methyl iodide

¹A₁

C_3v

912

SiH₃I

Silyl Iodide

913

NH₃Cl⁺

protonated monochloroammonia

914

CH₃ClH⁺

methyl chloride, protonated

915

NH₄Cl

Ammonium chloride

916

LiNe⁺

Lithium Neon cation

917

Ne₂

Neon diatomic

¹Σ_g

D_∞h

918

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

919

Ar₂

Argon diatomic

¹S_g

D_∞h

920

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

921

Li₃

Lithium trimer

²B₂

C_2v

922

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

923

C₃

carbon trimer

¹Σ_g

D_∞h

924

C₃

carbon trimer

¹A₁

C_2v

925

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

926

SiC₂

Silicon dicarbide

927

C₃H₃

cyclopropenyl radical

²A^'

C_s

928

C₃H₃^-

Propargyl anion

¹A^'

C_s

929

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

930

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

931

C₃H₄

cyclopropene

¹A₁

C_2v

932

CH₂CCH₂

allene

¹A₁

D_2d

933

CH₃CCH

propyne

¹A^'

C_3v

934

C₃H₅

Allyl radical

²A₂

C_2v

935

C₃H₅

Allyl radical

²A^"

C_s

936

C₃H₅⁺

Allyl cation

¹A₁

C_2v

937

CH₃CHCH

1-propenyl radical

²A^'

C_s

938

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

939

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

940

C₃H₆

Cyclopropane

¹A₁^'

D_3h

941

CH₂CHCH₃

Propene

¹A^'

C_s

942

C₃H₇

n-Propyl radical

²A^"

C₁

943

C₃H₇⁺

cyclopropane, protonated

944

CH₃CHCH₃

Isopropyl radical

²A

C₂

945

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

946

C₃H₈

Propane

¹A₁

C_2v

947

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

948

Si₃H₈

trisilane

949

LiCN

lithium cyanide

¹Σ

C*V LiCN

950

LiCN

lithium cyanide

¹A^'

C_s

951

LiCN

lithium cyanide

¹Σ

C*V LiNC

952

NaCN

Sodium Cyanide

¹Σ

C_∞v

953

NaCN

Sodium Cyanide

¹A

C_s

954

NaCN

Sodium Cyanide

¹Σ

C_∞v

955

KCN

Potassium cyanide

¹Σ

C_∞v

956

KCN

Potassium cyanide

¹Σ

C_∞v

957

KCN

Potassium cyanide

¹A^'

C_s

958

ZnCN

Zinc monocyanide

²Σ

C_∞v

959

ZnNC

Zinc isocyanide

²Σ

C_∞v

960

AlCN

Aluminum monocyanide

961

AlNC

Aluminum isocyanide

962

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

963

CNN

Diazocarbene

964

NCN

Cyanoimidogen

³Σ_g

D_∞h

965

NCN

Cyanoimidogen

¹Σ_g

D_∞h

966

N₃

azide radical

²Π_g

D_∞h

967

N₃^-

azide anion

¹Σ_G

D_∞h

968

N₃⁺

azide cation

³Σ_g

D_∞h

969

N₃⁺

azide cation

³Σ

C_∞v

970

HCCN

cyanomethylene

³A^"

C_s

971

HCCN

cyanomethylene

³Σ

C_∞v

972

HCCN

cyanomethylene

973

HN₃

hydrogen azide

¹A^'

C_s

974

HN₃⁺

Hydrazoic acid cation

975

HNCNH

diiminomethane

¹A

C₂

976

CH₂N₂

diazirine

¹A₁

C_2v

977

CH₂NN

diazomethane

¹A₁

C_2v

978

NH₂CN

cyanamide

¹A₁

C_2v

979

HNNNH⁺

1,2-Triazadienium

980

NH₂NN⁺

hydrazoic acid, protonated

981

CH₃CN

Acetonitrile

¹A₁

C_3v

982

CH₃CN^-

acetonitrile anion

²E

C_3v

983

CH₃CN^-

acetonitrile anion

²A^'

C_s

984

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

985

CH₃NC

methyl isocyanide

¹A₁

C_3v

986

CHNCH₂

2H-Azirine

987

CHNHCH

1H-Azirine

988

H₂CCNH

Ethenimine

989

H₂CNCH

methyleneaminomethylene

990

HCCNH₂

Ethynamine

991

HCNCH₂⁺

2H-Azirine cation

992

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

993

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

994

NH₂CNH⁺

cyanamide, cn protonated

995

NH₃CN⁺

cyanamide, amine protonated

996

CH₂CHNH

vinylazine

²A^"

CS cis

997

CH₂CHNH

vinylazine

²A^"

CS trans

998

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

999

NHCHNH₂

aminomethanimine

¹A

C₁

1000

CH₂CHNH₂

aminoethene

¹A

C₁

1001

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1002

CH₃CHNH

ethanimine

¹A^'

CS NH up

1003

CH₃CHNH

ethanimine

¹A^'

CS NH down

1004

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1005

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1006

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1007

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1008

CH₃CH₂NH₂

Ethylamine

1009

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1010

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1011

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1012

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1013

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1014

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1015

Li₂S

dilithium sulfide

¹A₁

C_2v

1016

Na₂O

disodium monoxide

¹Σ_g

Linear

1017

Na₂O

disodium monoxide

¹A₁

C_2v

1018

Na₂S

Sodium sulfide

1019

Na₂S

Sodium sulfide

1020

LiO₂

Lithium dioxide

1021

NaO₂

Sodium superoxide

1022

CCO

Dicarbon monoxide

³Σ

C_∞v

1023

CCO

Dicarbon monoxide

¹Π

C_∞v

1024

CNO^-

fulminate

¹Σ

C_∞v

1025

NCO

isocyanato radical

²Π

C_∞v

1026

NCO^-

cyanate

¹Σ

C_∞v

1027

SCN

thiocyanato radical

²Π

C_∞v

1028

SCN^-

thiocyanide anion

¹Σ

C_∞v

1029

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1030

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1031

N₂O

Nitrous oxide

¹Σ

C_∞v

1032

N₂O^-

Nitrous oxide anion

²A^'

C_s

1033

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1034

NNS

Nitrogen sulfide

¹Σ

C_∞v

1035

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1036

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1037

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1038

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1039

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1040

OCS

Carbonyl sulfide

¹Σ

C_∞v

1041

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1042

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1043

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1044

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1045

TiO₂

Titanium dioxide

¹A₁

C_2v

1046

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1047

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1048

OCSe

Carbonyl selenide

¹Σ

C_∞v

1049

SCSe

Carbon sulfide selenide

1050

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1051

CSe₂

Carbon diselenide

¹A₁

D_∞h

1052

SCTe

Carbon sulfide Telluride

1053

NO₂

Nitrogen dioxide

²A₁

C_2v

1054

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1055

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1056

NSO

sulfinyl amidogen

1057

PO₂

Phosphorus dioxide

²A₁

C_2v

1058

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1059

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1060

SNO

Nitrogen oxide sulfide

1061

AsO₂

Aresenic dioxide

²A₁

C_2v

1062

O₃

Ozone

¹A₁

C_s

1063

O₃^-

Ozone anion

²B₁

C_2v

1064

SO₂

Sulfur dioxide

¹A₁

C_2v

1065

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1066

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1067

SSO

Disulfur monoxide

¹A^'

C_s

1068

S₃

Sulfur trimer

¹A₁

C_2v

1069

S₃

Sulfur trimer

1070

S₃^-

Sulfur trimer anion

²B₁

C_2v

1071

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1072

SeO₂

Selenium dioxide

¹A₁

C_2v

1073

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1074

TeO₂

Tellurium Dioxide

1075

HCCO

ketenyl radical

²Π

C_∞v

1076

HCCO

ketenyl radical

²A^"

C_s

1077

HCNO

fulminic acid

¹Σ

C_∞v

1078

HCNO

fulminic acid

¹A^'

C_s

1079

HNCO

Isocyanic acid

¹A^'

C_s

1080

HOCN

cyanic acid

¹A^'

C_s

1081

HNCS

Isothiocyanic acid

1082

HNCS

Isothiocyanic acid

1083

HSCN

thiocyanic acid

¹A^'

C_s

1084

HCO₂^-

formate anion

¹A₁

C_2v

1085

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1086

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1087

HCOO

formate neutral radical

²A^'

C_s

1088

HOCO

Hydrocarboxyl radical

¹A^'

cis

1089

HOCO

Hydrocarboxyl radical

¹A^'

trans

1090

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1091

HNO₂

Nitrous acid

¹A^'

C_s

1092

O₃H⁺

protonated ozone

¹A^'

C_s

1093

O₃H⁺

protonated ozone

1094

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1095

C₂H₂O

Oxirene

¹A₁

C_2v

1096

CH₂CO

Ketene

¹A₁

C_2v

1097

CH₂CO⁺

Ketene cation

²B₁

C_2v

1098

HCCOH

ethynol

¹A^'

C_s

1099

CH₂CS

Thioketene

1100

Be(OH)₂

Beryllium hydroxide

1101

Be(OH)₂

Beryllium hydroxide

1102

Be(OH)₂

Beryllium hydroxide

1103

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1104

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1105

NH₂NO

Nitrosamide

¹A

C₁

1106

CH₂O₂

Dioxirane

¹A₁

C_2v

1107

H₂COO

Dioxymethyl radical

²A^'

C_s

1108

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1109

HCOOH

Formic acid

¹A^'

C_s

1110

HCOOH

Formic acid

1111

H₂O₃

Hydrogen trioxide

¹A

C₂

1112

HSSSH

trisulfane

¹A

C₂

1113

HSSSH

trisulfane

¹A^'

C_s

1114

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1115

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1116

BH₃CO

Borane carbonyl

¹A₁

C_3v

1117

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1118

CH₂CHO

Vinyloxy radical

²A^"

C_s

1119

CH₂COH⁺

ketene, protonated

1120

CH₃CO

Acetyl radical

²A^'

C_s

1121

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1122

CH₂NOH

formaldoxime

¹A^'

C_s

1123

CH₃NO

nitrosomethane

¹A^'

C_s

1124

CHONH₂

formamide

¹A^'

Planar

1125

CHONH₂

formamide

¹A

Non-Planar

1126

CNOH₃

1,2-oxaziridine

¹A

C₁

1127

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1128

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1129

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1130

CHSNH₂

thioformamide

1131

NHCHSH

Methanimidothioic acid

1132

CH₂OOH

CH2OOH radical

²A

C₁

1133

CH₃OO

methylperoxy radical

²A^"

C_s

1134

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1135

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1136

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1137

C₂H₄O⁺

ethylene oxide cation

1138

CH₂CHOH

ethenol

¹A^'

C_s

1139

CH₃CHO

Acetaldehyde

¹A^'

C_s

1140

CH₃CHO⁺

acetaldehyde cation

1141

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1142

C₂H₄S

Thiirane

¹A₁

C_2v

1143

CH₂CHSH

Ethenethiol

1144

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1145

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1146

NH₂CHOH⁺

Formamide, O-protonated

1147

CH₂(OH)₂

methanediol

¹A

C₂

1148

CH₃OOH

Methyl peroxide

¹A

C₁

1149

CH₃SSH

Hydrogen methyl disulfide

1150

HSCH₂SH

Methanedithiol

1151

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1152

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1153

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1154

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1155

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1156

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1157

CH₃OCH₂

methoxymethyl radical

²A

C₁

1158

NH₂CH₂OH

aminomethanol

1159

CH₃CH₂OH

Ethanol

¹A^'

C_s

1160

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1161

CH₃CH₂SH

ethanethiol

¹A

C₁

1162

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1163

CH₃SCH₃⁺

dimethyl sulfide cation

1164

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1165

CuF₂

Copper difluoride

²Π_g

D_∞h

1166

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1167

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1168

FCN

Cyanogen fluoride

¹Σ

C_∞v

1169

BrCN

Cyanogen bromide

¹Σ

C_∞v

1170

ICN

Cyanogen iodide

¹Σ

C_∞v

1171

FBO

Boron monofluoride monoxide

1172

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1173

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1174

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1175

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1176

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1177

BeBr₂

Beryllium bromide

1178

CaBr₂

Calcium dibromide

1179

FCO

Carbonyl fluoride

²A^'

C_s

1180

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1181

ClCO

carbonyl monochloride

²A^'

C_s

1182

BF₂

Boron difluoride radical

²A₁

C_2v

1183

FNO

Nitrosyl fluoride

¹A^'

C_s

1184

ClNO

Nitrosyl chloride

¹A^'

C_s

1185

FNS

Thionitrosyl fluoride

¹A^'

C_s

1186

FSN

Thiazyl fluoride

¹A^'

C_s

1187

OPCl

Phosphorus oxychloride

1188

BrNO

Nitrosyl bromide

¹A^'

C_s

1189

INO

Nitrosyl iodide

¹A^'

C_s

1190

CF₂

Difluoromethylene

¹A₁

D_∞h

1191

CF₂

Difluoromethylene

³B₁

C_2v

1192

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1193

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1194

CFCl

chlorofluoromethylene

¹A^'

C_s

1195

SiF₂

Silicon difluoride

¹A₁

C_2v

1196

SiF₂

Silicon difluoride

³B₁

C_2v

1197

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1198

CCl₂

dichloromethylene

¹A₁

C_2v

1199

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1200

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1201

GeF₂

Germanium difluoride

¹A₁

C_2v

1202

GeCl₂

Germanium dichloride

¹A₁

C_2v

1203

CBr₂

dibromomethylene

¹A₁

C_2v

1204

CBr₂

dibromomethylene

³B₁

C_2v

1205

FOO⁺

Fluorine dioxide cation

1206

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1207

OClO

Chlorine dioxide

²B₁

D_∞h

1208

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1209

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1210

ClSO

Sulfur chloride oxide

²A^"

C_s

1211

BrOO

Bromine dioxide

1212

OBrO

Bromine dioxide radical

²B₁

C_2v

1213

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1214

PF₂

Phosphorus difluoride

1215

PF₂⁺

Phosphorus difluoride cation

1216

FClO

chlorosyl fluoride

¹A^'

C_s

1217

ClOF

Chlorine hypofluorite

¹A^'

C_s

1218

SF₂

sulfur difluoride

¹A₁

C_2v

1219

SF₂^-

sulfur difluoride anion

²A^'

C_s

1220

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1221

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1222

SCl₂

Sulfur dichloride

¹A₁

C_2v

1223

SeF₂

Selenium difluoride

1224

BrOCl

Bromine hypochlorite

¹A^'

C_s

1225

SeCl₂

Selenium Dichloride

1226

SBr₂

Sulfur dibromide

1227

SeBr₂

Selenium dibromide

1228

BrOBr

Bromine oxide

¹A₁

C_2v

1229

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1230

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1231

Br₃^-

tribromide anion

1232

I₃^-

triiodide

1233

SFCl

Sulfur chloride fluoride

1234

HCCF

Fluoroacetylene

¹Σ

C_∞v

1235

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1236

HCCCl

Chloroacetylene

¹Σ

C_∞v

1237

HCCBr

bromoacetylene

¹Σ

C_∞v

1238

HFCO

formyl fluoride

¹A^'

C_s

1239

HFCO⁺

formyl fluoride cation

²A^'

C_s

1240

COHCl

Formyl chloride

¹A^'

C_s

1241

COHBr

Formyl bromide

¹A^'

C_s

1242

CHCl₂

dichloromethyl radical

²B₁

C_2v

1243

CHCl₂

dichloromethyl radical

²A^'

C_s

1244

CHF₂

difluoromethyl radical

²A

C_s

1245

CHF₂⁺

difluoromethyl cation

1246

CHFCl

Chlorofluoromethyl radical

1247

CHFCl⁺

Chlorofluoromethyl cation

1248

CHCl₂⁺

dichloromethyl cation

1249

CHBr₂

dibromomethyl radical

1250

HOClO

Chlorous acid

¹A

C₁

1251

NHF₂

difluoramine

1252

NHCl₂

dichloroamine

1253

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1254

CH₂FCl

fluorochloromethane

¹A^'

C_s

1255

SiH₂F₂

difluorosilane

1256

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1257

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1258

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1259

CH₂FI

fluoroiodomethane

1260

CH₂Br₂

dibromomethane

¹A₁

C_2v

1261

CH₂ClI

chloroiodomethane

1262

CH₂I₂

Diiodomethane

1263

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1264

CH₃MgBr

Methyl Magnesium Bromide

1265

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1266

C₂H₃Br

vinyl bromide

¹A^'

C_s

1267

C₂H₃I

Vinyl iodide

1268

CH₂FOH

fluoromethanol

1269

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1270

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1271

CHClCH₃

1-chloroethyl radical

²A

C₁

1272

C₂H₅F

fluoroethane

¹A^'

C_s

1273

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1274

C₂H₅I

Ethyl iodide

1275

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1276

XeF₂

Xenon difluoride

1277

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1278

C₄

Carbon tetramer

³Σ_g

D_∞h

1279

C₄

Carbon tetramer

1280

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1281

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1282

C₄H₂

Diacetylene

¹A_G

C_∞v

1283

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1284

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1285

C₄H₄

cyclobutadiene

¹A_g

D_2h

1286

C₄H₄

Tetrahedrane

1287

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1288

C₄H₆

1-Methylcyclopropene

¹A

C₁

1289

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1290

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1291

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1292

C₄H₈

methylcyclopropane

¹A^'

C_s

1293

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1294

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1295

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1296

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1297

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1298

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1299

Li₃N

trilithium nitride

¹A^'

D_3h

1300

Li₃N

trilithium nitride

¹A₁

C_3v

1301

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1302

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1303

As₄

Arsenic tetramer

¹A₁

T_d

1304

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1305

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1306

H₂CNCN

cyanamide, methylene

1307

HNCCNH

Ethenediimine

1308

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1309

CH₃N₃

methyl azide

¹A^'

C_s

1310

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1311

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1312

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1313

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1314

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1315

CH₅N₃

Guanidine

¹A

C₁

1316

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1317

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1318

H₂NCHCHNH₂

diaminoethylene

1319

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1320

CH₆N₃⁺

guanidinium

¹A₁

D₃

1321

CH₇N₃

triaminomethane

1322

C₄H₈

cyclobutane

¹A₁

D_2d

1323

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1324

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1325

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1326

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1327

N(SiH₃)₃

trisilylamine

1328

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1329

(CH₃)₃NH⁺

protonated trimethyl amine

1330

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1331

K₂O₂

dipotassium dioxide

1332

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1333

ONNO

NO dimer

¹A_g

trans C2H

1334

ONNO

NO dimer

¹A₁

cis C2V

1335

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1336

CO₃^--

carbonate

¹A₁^'

D_3h

1337

CS₃^--

Carbonotrithioate

1338

NO₃

Nitrogen trioxide

²B₂

one long, two short

1339

NO₃^-

nitrate anion

¹A₁^'

D_3h

1340

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1341

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1342

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1343

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1344

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1345

SO₃^--

Sulfate dianion

1346

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1347

SeO₃

selenium trioxide

¹A₁^'

D_3h

1348

S₄

Sulfur tetramer

1349

S₄

Sulfur tetramer

1350

S₄

Sulfur tetramer

1351

TeO₃

Tellurium trioxide

1352

HCO₃^-

bicarbonate anion

1353

HSO₃

Hydroxysulfonyl radical

²A

C₁

1354

NH₂NO₂

nitramide

¹A^'

C_s

1355

C₃H₂O

Propadienal

1356

C₃H₂O

Propadienal

1357

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1358

H₂CO₃

Carbonic acid

¹A₁

C_2v

1359

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1360

H₂SO₃

Sulfurous acid

¹A^'

C_s

1361

CH₃NCO

methylisocyante

1362

HOCH₂CN

cyanomethanol

1363

CH₃COO^-

acetate anion

¹A^'

eclipsed

1364

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1365

CH₃ONO

Methyl nitrite

¹A^'

C₁

1366

NH₂COOH

Carbamic acid

¹A^'

C_s

1367

NH₂COOH

Carbamic acid

¹A

C₁

1368

H₃BO₃

Boric acid

¹A^'

C_3h

1369

H₃AlO₃

Aluminum hydroxide

1370

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1371

C₃H₄O

allenol

¹A^'

C_s

1372

CH₂CHCHO

Acrolein

¹A^'

C_s

1373

CH₂CHCHO

Acrolein

1374

NH₂CONH₂

Urea

¹A

C₂

1375

NH₂CONH₂

Urea

¹A^'

C_s

1376

NH₂CONH₂

Urea

¹A₁

C_2v

1377

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1378

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1379

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1380

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1381

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1382

CH₂C(OH)NH₂

1-amino vinyl alchohol

1383

CH₃C(OH)=NH

Ethaninidic acid

1384

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1385

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1386

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1387

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1388

CH₃CSNH₂

Ethanethioamide

1389

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1390

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1391

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1392

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1393

C₃H₅OH

Cyclopropanol

¹A

C₁

1394

C₃H₆O

2-Propen-1-ol

¹A

C₁

1395

C₃H₆O

Acetone enol

¹A^'

C_s

1396

C₃H₆O

Oxetane

¹A₁

C_2v

1397

C₃H₆O

Oxetane

¹A^'

C_s

1398

CH₃CH₂CHO

Propanal

¹A^'

C_s

1399

CH₃COCH₃^-

acetone anion

²A^'

C_s

1400

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1401

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1402

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1403

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1404

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1405

C₃H₇OH

1-Propanol

¹A^'

C_s

1406

C₃H₇OH

1-Propanol

1407

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1408

Li₂F₂

Lithium fluoride dimer

1409

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1410

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1411

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1412

FNO₂

Nitryl fluoride

¹A₁

C_2v

1413

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1414

ClONO

chlorine nitrite

¹A^'

CS cis

1415

BrONO

Bromine nitrite

¹A^'

CS trans

1416

CF₂O

Carbonic difluoride

¹A₁

C_2v

1417

CF₂O⁺

Carbonic difluoride cation

1418

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1419

Cl₂CS

Thiophosgene

¹A₁

C_2v

1420

COBr₂

Carbonic dibromide

¹A₁

C_2v

1421

BF₃

Borane, trifluoro-

¹A^'

D_3h

1422

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1423

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1424

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1425

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1426

BF₃⁺

boron trifluoride cation

1427

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1428

BClF₂

Chlorodifluoroborane

1429

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1430

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1431

BCl₃⁺

Boron Trichloride cation

1432

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1433

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1434

BBr₃

Boron tribromide

¹A₁^'

D_3h

1435

ClO₃^-

chlorate anion

¹A₁

C_3v

1436

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1437

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1438

CF₂Cl

difluorochloromethyl radical

1439

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1440

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1441

CFCl₂

dichlorofluoromethyl radical

1442

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1443

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1444

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1445

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1446

CBr₃

tribromomethyl radical

1447

FOOF

Perfluoroperoxide

¹A

C₂

1448

ClO₂F

Chloryl fluoride

¹A^'

C_s

1449

F₂SO

Thionyl Fluoride

¹A^'

C_s

1450

ClOOCl

Dichlorine dioxide

¹A

C₂

1451

FSSF

Difluorodisulfane

¹A

C₂

1452

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1453

SOCl₂

thionyl chloride

¹A^'

C_s

1454

SSCl₂

Thiothionyl chloride

1455

SeOCl₂

selenium oxychloride

¹A^'

C_s

1456

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1457

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1458

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1459

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1460

NCl₃

nitrogen trichloride

¹A₁

C_3v

1461

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1462

SbF₃

Antimony Trifluoride

1463

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1464

SbCl₃

Antimony Trichloride

1465

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1466

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1467

NI₃

Nitrogen triiodide

1468

PI₃

Phosphorus triiodide

1469

ClSSCl

Disulfur dichloride

¹A

C₂

1470

SF₃

Sulfur trifluoride

²A^'

C_s

1471

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1472

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1473

BrF₃

Bromine trifluoride

¹A₁

C_2v

1474

IF₃

iodone trifluoride

1475

HClO₃

Chloric Acid

¹A^'

C_s

1476

HClO₃

Chloric Acid

¹A

C₁

1477

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1478

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1479

SiHF₃

trifluorosilane

1480

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1481

CDCl₃

trichloromethane-d

¹A₁

C_3v

1482

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1483

CHFClBr

fluorochlorobromomethane

¹A

C₁

1484

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1485

CHF₂I

difluoroiodomethane

1486

CHBr₂F

dibromofluoromethane

1487

CHFClI

fluorochloroiodomethane

1488

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1489

CHBr₃

bromoform

¹A₁

C_3v

1490

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1491

AsF₃H⁺

Arsenic trifluoride, protonated

1492

C₂H₂F₂

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

¹A_g

C_2h

1493

C₂H₂F₂

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

¹A₁

C_2v

1494

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1495

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1496

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1497

CHBrCHBr

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

1498

CHBrCHBr

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

1499

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1500

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1501

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1502

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1503

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1504

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1505

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1506

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1507

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1508

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1509

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1510

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1511

CH₂CHCH₂F

Allyl Fluoride

1512

CH₂CHCH₂F

Allyl Fluoride

1513

CH₃CHCHF

trans-1-Fluoro-1-propene

1514

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1515

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1516

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1517

CH₂FCH₂OH

2-fluoroethanol

1518

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1519

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1520

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1521

CH₂FCH₂CH₃

1-Fluoropropane

1522

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1523

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1524

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1525

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1526

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1527

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1528

B₅H₉

pentaborane9

1529

C₅H₄

pentatetraene

1530

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1531

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1532

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1533

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1534

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1535

C₅H₆

Propellane

¹A₁

D_3h

1536

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1537

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1538

C₅H₈

1,4-Pentadiene

¹A

C₂

1539

C₅H₈

1-pentyne

¹A^'

C_s

1540

C₅H₈

Bicyclo[1.1.1]pentane

1541

C₅H₈

Cyclopentene

¹A^'

C_s

1542

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1543

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1544

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1545

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1546

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1547

C₃H₂N₂

Malononitrile

¹A₁

C_s

1548

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1549

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1550

C₄H₄N

pyrrolide radical

²A₂

C_2v

1551

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1552

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1553

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1554

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1555

C₄H₅N

Pyrrole

¹A₁

C_2v

1556

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1557

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1558

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1559

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1560

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1561

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1562

C₄H₉N

Pyrrolidine

¹A^'

C_s

1563

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1564

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1565

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1566

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1567

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1568

B₂O₃

diboron trioxide

1569

B₂O₃

diboron trioxide

1570

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1571

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1572

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1573

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1574

PO₄^---

phosphate

¹A₁

T_d

1575

SO₄^--

sulfate

¹A₁

T_d

1576

HOONO₂

peroxy nitric acid

¹A

C₁

1577

HSO₄^-

bisulfate anion

¹A^'

C_s

1578

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1579

CHOCOOH

oxo acetic acid

¹A^'

C_s

1580

CHOOCHO

diformyl ether

1581

H₂SeO₄

Selenic acid

¹A

C₂

1582

C₃H₃NO

Isoxazole

¹A^'

C_s

1583

C₃H₃NO

Oxazole

¹A^'

C_s

1584

C₃H₃NS

Thiazole

1585

H₃PO₄

Phosphoric Acid

¹A

C₃

1586

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1587

C₄H₄Se

selenophene

1588

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1589

C₃H₄O₂

propanedial

¹A

C₁

1590

C₃H₄O₂

propenalol

¹A^'

C_s

1591

HOCHCCHOH

allenediol

¹A

C₂

1592

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1593

C₂H₄O₃

trioxolane124

¹A

C₂

1594

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1595

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1596

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1597

H₂NCH₂COOH

Glycine

¹A^'

C_s

1598

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1599

C₄H₆O

cis-2-butenal

¹A

C_s

1600

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1601

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1602

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1603

CH₂CHSCHCH₂

Divinyl sulfide

1604

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1605

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1606

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1607

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1608

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1609

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1610

C₃H₇NO

dimethylformamide

¹A^'

C_s

1611

C₄H₈O

Cyclobutanol

¹A^'

C₁

1612

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1613

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1614

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1615

C₄H₁₀O

1-Butanol

¹A^'

C_s

1616

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1617

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1618

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1619

C₄H₉SH

1-Butanethiol

1620

ClONO₂

Chlorine nitrate

¹A^'

C_s

1621

BrONO₂

Bromine nitrate

¹A^'

C_s

1622

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1623

ClO₄^-

perchlorate anion

¹A₁

T_d

1624

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1625

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1626

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1627

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1628

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1629

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1630

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1631

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1632

CBrCl₂F

bromodichlorofluoromethane

1633

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1634

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1635

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1636

CBr₂ClF

dibromochlorofluoromethane

1637

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1638

CCl₃I

trichloroiodomethane

1639

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1640

CFClBrI

fluorochlorobromoiodomethane

1641

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1642

CF₂I₂

difluorodiiodomethane

1643

CBr₄

Carbon tetrabromide

¹A₁

T_d

1644

CCl₂I₂

dichlorodiiodomethane

1645

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1646

CI₄

tetraiodomethane

1647

SiI₄

silicon tetraiodide

1648

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1649

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1650

SeF₄

Selenium tetrafluoride

1651

SCl₄

Sulfur tetrachloride

1652

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1653

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1654

HClO₄

perchloric acid

¹A

C_s

1655

CF₃OH

trifluoromethanol

¹A^'

C_s

1656

CH₂ClCCCl

1,3-dichloropropyne

1657

CHCl₂CCH

3,3-dichloropropyne

1658

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1659

CHCl₂CHO

dichloroacetaldehyde

1660

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1661

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1662

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1663

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1664

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1665

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1666

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1667

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1668

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1669

CH₂FCH₂CH₂F

1,3-difluoropropane

1670

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1671

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1672

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1673

XeF₄

Xenon tetrafluoride

1674

C₂H₂N₂O

Furazan

1675

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1676

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1677

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1678

C₆H₄

Benzyne

¹A₁

C_2v

1679

C₆H₅^-

phenyl anion

¹A₁

C_2v

1680

C₆H₆

Prismane

1681

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1682

C₆H₆

Benzvalene

¹A₁

C_2v

1683

C₆H₆

Dewar Benzene

1684

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1685

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1686

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1687

C₆H₈

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

¹A^'

C_2h

1688

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1689

C₆H₈

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

¹A_g

D_2h

1690

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1691

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1692

C₆H₁₀

cyclohexene

¹A

C₂

1693

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1694

C₆H₁₂

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

¹A^'

C_s

1695

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1696

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1697

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1698

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1699

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1700

C₆H₁₂

Cyclohexane

¹A

twist boat

1701

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1702

N₃P₃

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

1703

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1704

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1705

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1706

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1707

B₃N₃H₆

borazine

¹A₁^'

D_3h

1708

C₆H₆

Fulvene

¹A₁

C_2v

1709

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1710

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1711

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1712

C₅H₁₁N

Piperidine

¹A^'

NH axial

1713

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1714

C₂O₄^--

oxalate anion

¹A_g

D_2h

1715

C₂O₄^--

oxalate anion

¹A₁

D_2d

1716

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1717

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1718

C₃H₂O₃

vinylene carbonate

1719

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1720

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1721

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1722

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1723

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1724

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1725

C₅H₆O

2H-Pyran

1726

C₅H₆O

2-methylfuran

¹A^'

C_s

1727

C₅H₆O

3-Methylfuran

¹A^'

C_s

1728

C₅H₆O

Pentadienal

1729

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1730

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1731

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1732

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1733

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1734

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1735

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1736

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1737

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1738

C₃H₇ONO

Propyl nitrite

¹A

C₁

1739

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1740

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1741

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1742

C₅H₈O

Cyclopentanone

¹A

C₂

1743

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1744

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1745

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1746

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1747

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1748

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1749

C₅H₁₀O

Pentanal

¹A^'

C₁

1750

C₅H₁₂O

3-Pentanol

¹A

C₁

1751

C₄F₂

difluorobutadiyne

1752

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1753

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1754

C₂ClF₃

Ethene, chlorotrifluoro-

1755

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1756

CFClCClF

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

¹A_G

C_2h

1757

CFClCFCl

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

¹A₁

C_2v

1758

C₂Br₄

tetrabromoethene

1759

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1760

SiF₅^-

silicon pentafluoride anion

1761

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1762

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1763

SF₅

Sulfur pentafluoride

²A₁

C_4v

1764

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1765

BrF₅

bromine pentafluoride

¹A₁

C_4v

1766

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1767

IF₅

pentafluoroiodine

1768

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1769

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1770

CHFClCHClF

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

¹A_G

C_i

1771

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1772

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1773

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1774

CHFClCHFCl

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

¹A

C₂

1775

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1776

CHCl₂CHCl₂

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

1777

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1778

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1779

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1780

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1781

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1782

C₄H₈O₂

Butanoic acid

¹A

C₁

1783

C₆H₅CH₂

benzyl radical

²B₁

C_s

1784

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1785

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1786

C₆H₅CH₃

toluene

¹A^'

C_s

1787

C₇H₈

Norbornadiene

¹A₁

C_2v

1788

C₇H₁₂

Norbornane

¹A₁

C_2v

1789

C₇H₁₄

cycloheptane

¹A

C₂

1790

C₇H₁₆

2-methylhexane

¹A

C₁

1791

C₇H₁₆

heptane

¹A₁

C_2v

1792

CH(CN)₃

tricyanomethane

1793

HN=C=C(CN)₂

Dicyanoketenimine

1794

C₆H₁₃N

cyclohexanamine

¹A

C₁

1795

C₆H₁₅N

triethylamine

¹A

C₃

1796

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1797

C₅H₄O₂

furfural

¹A^'

OCCO cis

1798

C₅H₄O₂

furfural

¹A^'

OCCO trans

1799

C₆H₅O

phenoxy radical

²B₁

C_2v

1800

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1801

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1802

C₅H₈O₂

Acetylacetone

¹A

C₂

1803

C₇H₁₀

Norbornene

1804

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1805

C₆H₁₂O

Oxepane

1806

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1807

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1808

F₂CCCF₂

tetrafluoroallene

1809

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1810

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1811

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1812

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1813

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1814

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1815

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1816

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1817

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1818

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1819

C₆H₅Br

bromobenzene

¹A₁

C_2v

1820

C₈H₆

Calicene

¹A₁

C_2v

1821

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1822

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1823

C₈H₆

Pentalene

¹A_g

C_2h

1824

C₈H₈

cubane

¹A_1G

O_h

1825

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1826

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1827

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1828

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1829

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1830

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1831

S₄N₄

Tetrasulfur tetranitride

1832

S₈

Octasulfur

¹A₁

D_4d

1833

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1834

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1835

C₆H₅OCH₃

Anisole

¹A^'

C_s

1836

C₅H₉NO₂

Proline

¹A

C₁

1837

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1838

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1839

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1840

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1841

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1842

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1843

CF₂ClCF₂Cl

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

¹A_g

C_2h

1844

CF₂ClCFCl₂

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

¹A

C₁

1845

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1846

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1847

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1848

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1849

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1850

C₆H₄Cl₂

1,4-dichlorobenzene

1851

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1852

C₉H₈

Indene

¹A^'

C_s

1853

C₉H₈

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

¹A₁

D_2d

1854

C₉H₂₀

Nonane

¹A₁

C_2v

1855

C₅H₄N₄

purine

¹A

C_s

1856

C₈H₇N

Indole

¹A^'

C_s

1857

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1858

C₃Cl₃N₃

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

¹A₁^'

D_3h

1859

C₃F₆

hexafluoropropene

1860

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1861

C₈H₁₈O

1-Octanol

1862

C₁₀H₈

Azulene

¹A₁

C_2v

1863

C₁₀H₈

naphthalene

¹A_g

D_2h

1864

C₁₀H₁₀

bullvalene

1865

C₁₀H₁₆

adamantane

¹A₁

T_d

1866

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1867

C₁₀H₂₂

Decane

¹A_G

C_2h

1868

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1869

C₄F₆

perfluorobutadiene

¹A

C₂

1870

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1871

C₃F₈

perfluoropropane

¹A₁

C_2v

1872

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1873

C₁₂H₈

biphenylene

¹A_g

D_2h

1874

C₁₂H₁₀

Heptalene

¹A

C₂

1875

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1876

S₂F₁₀

disulphur decafluoride

1877

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1878

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1879

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1880

C₆₀

Buckminsterfullerene

¹A_G

I_h

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	Co	Cobalt atom	cobalt
14	Ni	Nickel atom	ni
15	Cu₂	Copper diatomic	cu2
16	Si₂	Silicon diatomic	si2
17	CH₃SiH₃	methyl silane	ch3sih3
18	CP	Carbon monophosphide	cp
19	SiN	Silicon nitride	sin
20	TiN	Titanium mononitride	tin
21	SbN	Antimony nitride	sbn
22	HCP	Phosphaethyne	hcp
23	HPO	Hydrogen phosphorus oxide	hpo
24	P₂H₄	Diphosphine	p2h4
25	CH₃PH₂	Methyl phosphine	ch3ph2
26	CuO	Copper Monoxide	cuo
27	BeS	beryllium sulfide	bes
28	MgO	magnesium oxide	mgo
29	MgS	magnesium sulfide	mgs
30	AlO	Aluminum monoxide	alo
31	BS	boron sulfide	bs
32	AlS	Aluminum sulfide	als
33	GeO⁺	Germanium monoxide cation	geo+
34	NaOH	sodium hydroxide	naoh
35	MgOH	magnesium hydroxide	mgoh
36	CH₃O	Methoxy radical	ch3o
37	CH₃S	thiomethoxy	ch3s
38	H₂ONH₃	Water Ammonia Dimer	h2onh3
39	KI	Potassium Iodide	ki
40	BeF	Beryllium monofluoride	bef
41	BeCl	beryllium monochloride	becl
42	MgF	Magnesium monofluoride	mgf
43	MgCl	magnesium monochloride	mgcl
44	ZnF^-	Zinc monofluoride anion	znf-
45	ZnF⁺	Zinc monofluoride cation	znf+
46	BCl	boron monochloride	bcl
47	CCl	carbon monochloride	ccl
48	NF	nitrogen fluoride	nf
49	PF	phosphorus monofluoride	pf
50	PCl	phosphorus chloride	pcl
51	SbF	Antimony monofluoride	sbf
52	SbCl	Antimony monochloride	sbcl
53	DOCl	Hypochlorous acid-d	docl
54	FHF	Hydrogen difluoride	fhf
55	H₂F₂	Hydrogen fluoride dimer	h2f2
56	C₃H₃	Propargyl radical	propargyl
57	CuCN	Copper cyanide	cucn
58	HCNN	diazomethyl radical	hcnn
59	C₂H₅N	Aziridine	c2h5n
60	NH₂BHNH₂	diaminoborane	nh2bhnh2
61	CH₃NHCH₃	Dimethylamine	ch3nhch3
62	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
63	BO₂	Boron dioxide	bo2
64	SiO₂	silicon dioxide	sio2
65	O₃⁺	Ozone cation	o3+
66	CS₂H⁺	Carbon disulfide, protonated	cs2h+
67	HNNO	nitrosoazane	hnno
68	HNO₂⁺	nitrous acid cation	hno2+
69	CH₃CO^-	Acetyl anion	ch3co-
70	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
71	H₂OH₂CO	water formaldehyde dimer	h2oh2co
72	CH₃OCH₃	Dimethyl ether	meome
73	CH₃OHH₂O	methanol water dimer	ch3ohh2o
74	H₂OCH₃OH	water methanol dimer	h2och3oh
75	ClCN	chlorocyanogen	clcn
76	ZnCl₂	Zinc dichloride	zncl2
77	SiCl₂	Dichlorosilylene	sicl2
78	FOO	Dioxygen monofluoride radical	foo
79	ClOO	chloroperoxy radical	cloo
80	ClS₂	Sulfur chloride	cls2
81	NF₂	Difluoroamino radical	nf2
82	F₂O	Difluorine monoxide	f2o
83	Cl₂O	Dichlorine monoxide	cl2o
84	BHF₂	Difluoroborane	bhf2
85	BHCl₂	Borane, dichloro-	bhcl2
86	CH₂BrI	bromoiodomethane	ch2bri
87	CH₂CHF⁺	fluoroethene cation	ch2chf+
88	C₂H₃Cl	Ethene, chloro-	ch2chcl
89	CH₃CH₂Cl	Ethyl chloride	c2h5cl
90	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
91	C₄H₆	Cyclobutene	c822355
92	C₄H₆	Methylenecyclopropane	c6142730
93	CH₂CCHCH₃	1,2-Butadiene	butad12
94	CH₃CCCH₃	2-Butyne	c503173
95	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
96	B(CH₃)₃	trimethylborane	bme3
97	C(CH₃)₃	Tert-butyl radical	tbutyl
98	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
99	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
100	CH₃CH(CH₃)CH₃	Isobutane	isobutane
101	SiH(CH₃)₃	trimethylsilane	trimsi
102	P₄	Phosphorus tetramer	p4
103	C₃H₃N	acrylonitrile	ch2chcn
104	C₃H₇N	Cyclopropylamine	cpram
105	C₃H₇N	Azetidine	azet
106	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
107	N(CH₃)₃	Trimethylamine	trimeam
108	Li₂O₂	dilithium dioxide	li2o2
109	B₂O₂	Diboron dioxide	b2o2
110	HNO₃	Nitric acid	hno3
111	C₂H₂CO	cyclopropenone	c2h2co
112	HCCCHO	2-propynal	hcccho
113	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
114	H₂CS₃	thiocarbonic acid	h2cs3
115	C₂H₃NO	Nitrosoethylene	c2h3no
116	C₃H₄O	2-Propyn-1-ol	c107197
117	C₃H₄O	Cyclopropanone	cpone
118	C₃H₄O	Methylketene	c6004440
119	NH₂CONH₂⁺	Urea cation	urea+
120	NH₂CSNH₂	Thiourea	thiourea
121	CH₃COOH	Acetic acid	ch3cooh
122	CH₃OCHO	methyl formate	ch3ocho
123	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
124	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
125	HCOOHH₂O	Formic acid water dimer	hcoohh2o
126	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
127	CH₃CONH₂	Acetamide	acetamide
128	C₃H₆O	Propylene oxide	prox
129	CH₃COCH₃	Acetone	acetone
130	C₃H₆S	Thietane	thietane
131	C₃H₆S	Thiirane, methyl-	methiirane
132	C₂H₆O₂	1,2-Ethanediol	ethdiol
133	CH₃SOCH₃	Dimethyl sulfoxide	dmso
134	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
135	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
136	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
137	C₃H₇SH	1-Propanethiol	prsh
138	CH₃CHSHCH₃	2-Propanethiol	isoprsh
139	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
140	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
141	Na₂F₂	Sodium Fluoride Dimer	na2f2
142	Na₂Cl₂	Disodium dichloride	na2cl2
143	ClNO₂	Nitryl chloride	clno2
144	N₂F₂	(Z)-Difluorodiazene	n2f2_z
145	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
146	CCl₂O	Phosgene	cl2co
147	AlF₂Cl	Aluminum chloride difluoride	alclf2
148	AlFCl₂	Aluminum dichloride fluoride	alcl2f
149	AlCl₃	Aluminum trichloride	alcl3
150	AlBr₃	Aluminum Bromide	albr3
151	ClO₃	Chlorine trioxide	clo3
152	BrO₃^-	Bromate anion	bro3-
153	CF₃	Trifluoromethyl radical	cf3
154	CCl₃	Trichloromethyl radical	ccl3
155	PF₃	Phosphorus trifluoride	pf3
156	PCl₃	Phosphorus trichloride	pcl3
157	AsBr₃	Arsenic tribromide	asbr3
158	CHCl₃	Chloroform	chcl3
159	SiHCl₃	Trichlorosilane	sihcl3
160	CHCl₂I	dichloroiodomethane	chcl2i
161	CHI₃	Iodoform	chi3
162	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
163	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
164	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
165	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
166	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
167	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
168	CH₃COF	Acetyl fluoride	ch3cof
169	CH₃COCl	Acetyl Chloride	ch3cocl
170	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
171	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
172	CH₂CFCH₃	2-fluoropropene	2fpro
173	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
174	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
175	C₅H₆	3-Penten-1-yne, (E)-	c2004695
176	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
177	C₅H₇	1,3-pentadienyl radical	pdyl
178	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
179	C₅H₈	1,2-Pentadiene	c591957
180	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
181	C₅H₈	1,3-Pentadiene, (E)-	c2004708
182	C₅H₈	2,3-Pentadiene	c591968
183	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
184	C₅H₁₀	1-Butene, 2-methyl-	c563462
185	C₅H₁₀	2-Butene, 2-methyl-	c513359
186	C₅H₁₀	2-Pentene, (E)-	c646048
187	C₅H₁₀	2-Pentene, (Z)-	c627203
188	C₅H₁₀	Cyclopentane	c287923
189	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
190	C₅H₁₂	Butane, 2-methyl-	buta2
191	C₅H₁₂	Pentane	pentane
192	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
193	C₃H₃N₂	imidazolyl radical	im
194	C₂H₃N₃	1H-1,2,4-Triazole	c288880
195	C₃H₄N₂	1H-Pyrazole	1hpyraz
196	C₄H₅N	(E)-2-Butenenitrile	c627269
197	C₄H₅N	(Z)-2-Butenenitrile	c1190767
198	C₄H₅N	2H-pyrrole	pyrrole2
199	C₄H₅N	3H-pyrrole	pyrrole3
200	C₄H₅N	Cyclopropanecarbonitrile	c5500210
201	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
202	C₃H₆N₂	3-Aminopropionitrile	c151188
203	C₅H₈	Spiropentane	c157404
204	C₄H₉N	Cyclobutylamine	cbam
205	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
206	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
207	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
208	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
209	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
210	H₂SO₄	Sulfuric acid	h2so4
211	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
212	CH₃NO₃	Methyl nitrate	ch3no3
213	C₄H₄O	Furan	furan
214	C₄H₄O⁺	Furan cation	furan+
215	C₄H₄S	Thiophene	furans
216	C₃H₄O₂	β–Propiolactone	beta
217	C₃H₄O₂	2-Propenoic acid	propenoic2
218	CH₂CHCONH₂	Acrylamide	c79061
219	CH₅N₃S	Hydrazinecarbothioamide	c79196
220	C₄H₆O	Furan, 2,3-dihydro-	furan23h
221	CHOCHCHCH₃	2-Butenal	butenal2
222	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
223	C₂H₆N₂O	Urea, methyl-	c598505
224	C₃H₇NO	Propanamide	propanam
225	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
226	C₄H₈O	Furan, tetrahydro-	thf
227	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
228	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
229	CHOCH₂CH₂CH₃	Butanal	butanal
230	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
231	C₃H₈O₂	Methane, dimethoxy-	c109875
232	C₃H₈O₂	Propylene glycol	c57556
233	C₃H₈S₂	1,3-Propanedithiol	c109808
234	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
235	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
236	C₄H₁₀O	Ethoxy ethane	etoet
237	C₄H₁₀O	Propane, 2-methoxy-	c598538
238	C₄H₁₀O⁺	1-Butanol cation	butanol1+
239	C₂H₅SC₂H₅	Diethyl sulfide	etset
240	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
241	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
242	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
243	FNO₃	Fluorine nitrate	fno3
244	ClFO₃	Perchloryl fluoride	clfo3
245	SO₂Cl₂	Sulfuryl chloride	so2cl2
246	F₃NO	Nitrogen trifluoride oxide	f3no
247	F₃PO	Phosphoryl fluoride	pf3o
248	Cl₃PO	Phosphoryl chloride	pcl3o
249	CF₄	Carbon tetrafluoride	cf4
250	SiF₄	Silicon tetrafluoride	sif4
251	CFCl₃	Trichloromonofluoromethane	cfcl3
252	CCl₄	Carbon tetrachloride	ccl4
253	CCl₄⁺	Carbon tetrachloride cation	ccl4+
254	SiCl₄	Silane, tetrachloro-	sicl4
255	CF₃I	trifluoroiodomethane	cf3i
256	CBr₃I	tribromoiododmethane	cbr3i
257	GeBr₄	Germanium tetrabromide	gebr4
258	CHClCCl₂	Trichloroethylene	chclccl2
259	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
260	HSO₃F	Fluorosulfonic acid	hso3f
261	CHClCCHCl	1,3-dichloroallene	chclcchcl
262	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
263	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
264	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
265	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
266	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
267	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
268	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
269	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
270	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
271	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
272	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
273	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
274	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
275	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
276	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
277	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
278	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
279	C₄H₉F	1-fluorobutane	butaf1
280	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
281	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
282	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
283	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
284	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
285	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
286	C₆H₅	phenyl	phenyl
287	C₆H₆	2,4-Hexadiyne	hexadiyne
288	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
289	C₆H₆	Benzene	benzene
290	C₆H₆⁺	Benzene cation	c6h6+
291	C₆H₈	(E)-hexa-1,3,5-triene	c821078
292	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
293	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
294	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
295	C₆H₈	3-Methylenecyclopentene	c930267
296	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
297	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
298	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
299	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
300	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
301	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
302	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
303	C₆H₁₀	1-Hexyne	hexyne1
304	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
305	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
306	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
307	C₆H₁₀	2-Hexyne	c764352
308	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
309	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
310	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
311	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
312	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
313	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
314	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
315	C₆H₁₂	3-methylenepentane	c760214
316	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
317	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
318	C₆H₁₂	Cyclopentane, methyl-	c96377
319	C₆H₁₂	Ethylcyclobutane	c4806615
320	C₆H₁₂	hex-1-ene	hexene1
321	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
322	C₆H₁₄	Hexane	hexane
323	C₆H₁₄	Pentane, 2-methyl-	penta2
324	C₆H₁₄	Pentane, 3-methyl-	penta3
325	C₄N₂	2-Butynedinitrile	c4n2
326	C₃H₃N₃	1,3,5-Triazine	triazine135
327	CH₃N₅	5-Aminotetrazole	c4418615
328	C₄H₄N₂	1,3-Diazine	diazine13
329	C₄H₄N₂	Pyridazine	pyridazine
330	C₄H₄N₂	Succinonitrile	c110612
331	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
332	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
333	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
334	C₅H₅N	E-2,4-pentadienenitrile	bdcn
335	C₅H₅N	Pyridine	pyridine
336	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
337	C₅H₇N	(E)-2-Pentenenitrile	c26294984
338	C₅H₇N	(E)-3-Pentenenitrile	c16529661
339	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
340	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
341	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
342	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
343	C₅H₉N	Pentanenitrile	c110598
344	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
345	C₅H₁₁N	Cyclopentanamine	cypentam
346	C₄H₁₂N₂	1,2-Butanediamine	c4426486
347	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
348	Li₂CO₃	Lithium Carbonate	li2co3
349	C₄H₄O₂	2(5H)-Furanone	furanone
350	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
351	C₂H₄N₂O₂	Oxalamide	oxalamide
352	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
353	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
354	C₂H₄O₄	Formic acid dimer	fadimer
355	C₄H₅NO	3-Methylisoxazole	isox3m
356	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
357	C₄H₅NS	4-Methylthiazole	c693958
358	C₅H₆S	Thiophene, 2-methyl-	c554143
359	C₅H₆S	Thiophene, 3-methyl-	c616444
360	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
361	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
362	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
363	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
364	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
365	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
366	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
367	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
368	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
369	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
370	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
371	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
372	C₄H₇NO	Methacrylamide	c79390
373	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
374	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
375	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
376	NH₂COOC₂H₅	Urethane	urethane
377	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
378	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
379	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
380	NH₂CONHC₂H₅	Urea, ethyl-	c625525
381	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
382	C₄H₈O₂	1,4-Dioxane	dioxan14
383	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
384	C₄H₈OS	s-Ethyl thioacetate	c625605
385	C₃H₈O₃	1,2,3-Propanetriol	glycerin
386	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
387	C₄H₉NO	Butanamide	c541355
388	C₄H₉NO	Propanamide, 2-methyl-	c563837
389	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
390	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
391	C₅H₁₀O	2-Pentanone	mpk
392	C₅H₁₀O	Cyclopentanol	c96413
393	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
394	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
395	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
396	C₅H₁₀S	Cyclopentanethiol	c1679078
397	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
398	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
399	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
400	C₄H₁₀O₂	1,3-Butanediol	budiol13
401	C₄H₁₀O₂	1,4-Butanediol	budiol14
402	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
403	C₄H₁₀OS	Diethyl sulfoxide	c70291
404	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
405	C₄H₁₁NO	Diethylhydroxylamine	c3710847
406	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
407	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
408	C₅H₁₂O	1-Pentanol	pentanol1
409	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
410	C₅H₁₂O	2-Pentanol	peol2
411	C₅H₁₂O	Butane, 1-methoxy-	meobu
412	C₅H₁₂O	Propane, 1-ethoxy-	proet
413	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
414	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
415	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
416	C₅H₁₂S	1-Pentanethiol	c110667
417	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
418	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
419	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
420	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
421	C₅H₁₂S	Ethyl propyl sulfide	c4110503
422	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
423	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
424	CF₃CN	Acetonitrile, trifluoro-	cf3cn
425	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
426	B₂F₄	Diboron tetrafluoride	b2f4
427	C₂F₄	Tetrafluoroethylene	c2f4
428	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
429	C₂FCl₃	fluorotrichloroethene	c2fcl3
430	C₂Cl₄	Tetrachloroethylene	c2cl4
431	PF₅	Phosphorus pentafluoride	pf5
432	PCl₅	Phosphorus pentachloride	pcl5
433	SbCl₅	Antimony pentachloride	sbcl5
434	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
435	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
436	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
437	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
438	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
439	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
440	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
441	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
442	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
443	C₇H₈	cycloheptatriene	cht
444	C₇H₈	Quadricyclane	qucy
445	C₇H₁₆	3-methylhexane	hex3m
446	C₆H₇N	2-Methylpyridine	mp
447	C₆H₅NH₂	aniline	aniline
448	N₂O₅	Dinitrogen pentoxide	n2o5
449	C₄H₂O₃	Maleic Anhydride	malan
450	C₅H₅NO	2(1H)-Pyridinone	c72762006
451	C₅H₅NO	2(3H)-Pyridinone	c9000048
452	C₅H₅NO	2(5H)-Pyridinone	c9000037
453	C₅H₅NO	2-Pyridinol	c109104
454	C₅H₅NO	3(2H)-Pyridinone	c9000004
455	C₅H₅NO	3(4H)-Pyridinone	c9000026
456	C₅H₅NO	3(6H)-Pyridinone	c9000015
457	C₅H₅NO	3-Pyridinol	c109002
458	C₅H₅NO	4(1H)-Pryidinone	c9000060
459	C₅H₅NO	4(3H)-Pryidinone	c9000059
460	C₅H₅NO	4-Pyridinol	c626642
461	C₆H₅OH	phenol	phenol
462	C₆H₆O	2,4-Cyclohexadienone	c24599573
463	C₆H₅SH	Benzenethiol	phsh
464	C₄H₈O₂S	Sulfolane	sulfolane
465	CH(C₂H₃)₃	trivinyl methane	tvm
466	C₆H₁₂O	hexanal	c6h12o
467	CF₃COCl	trifluoroacetyl chloride	cf3cocl
468	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
469	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
470	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
471	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
472	C₆H₅CHCH₂	Styrene	styrene
473	C₈H₈	cyclooctatetraene	cot
474	CH₃C₆H₄CH₃	meta-xylene	mxylene
475	CH₃C₆H₄CH₃	paraxylene	pxylene
476	C₈H₁₆	cyclooctane	cyclooct
477	C₈H₁₈	Octane	c8h18
478	C₄O₄^--	squarate dianion	c4o4--
479	C₄H₄N₂O₂	Uracil	uracil
480	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
481	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
482	C₂F₆	hexafluoroethane	c2f6
483	IF₇	Iodine heptafluoride	if7
484	C₆H₄F₂	metadifluorobenzene	mdfb
485	C₉H₁₂	n-propyl benzene	prbz
486	C(CN)₄	tetracyanomethane	c5n4
487	C₆H₅NO₂	Nitrobenzene	c6h5no2
488	C₆H₅COOH	benzoic acid	benzo
489	CH₃COC₆H₅	acetophenone	acph
490	Fe(CO)₅	Iron pentacarbonyl	ipc
491	Fe(C₅H₅)₂	ferrocene	fecp2
492	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
493	C₁₂H₈	Acenaphthylene	acenaph
494	C₁₂H₁₀	biphenyl	biphenyl
495	C₆F₆	hexafluorobenzene	c6f6
496	C₁₃H₁₀	Fluorene	fluorene
497	C₁₄H₁₀	Anthracene	anth
498	C₁₄H₁₀	Phenanthrene	phenanthrene
499	C₁₄H₁₄	Bibenzyl	bibenzyl
500	C₁₂H₁₀N₂	azobenzene	azobenzene

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

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Si₂

Silicon diatomic

si2

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

GeO⁺

Germanium monoxide cation

geo+

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

MgCl

magnesium monochloride

mgcl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

DOCl

Hypochlorous acid-d

docl

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

C₃H₃

Propargyl radical

propargyl

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

C₂H₅N

Aziridine

c2h5n

NH₂BHNH₂

diaminoborane

nh2bhnh2

CH₃NHCH₃

Dimethylamine

ch3nhch3

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

BO₂

Boron dioxide

bo2

SiO₂

silicon dioxide

sio2

O₃⁺

Ozone cation

o3+

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNO₂⁺

nitrous acid cation

hno2+

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OCH₃

Dimethyl ether

meome

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ClCN

chlorocyanogen

clcn

ZnCl₂

Zinc dichloride

zncl2

SiCl₂

Dichlorosilylene

sicl2

FOO

Dioxygen monofluoride radical

foo

ClOO

chloroperoxy radical

cloo

ClS₂

Sulfur chloride

cls2

NF₂

Difluoroamino radical

nf2

F₂O

Difluorine monoxide

f2o

Cl₂O

Dichlorine monoxide

cl2o

BHF₂

Difluoroborane

bhf2

BHCl₂

Borane, dichloro-

bhcl2

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃Cl

Ethene, chloro-

ch2chcl

CH₃CH₂Cl

Ethyl chloride

c2h5cl

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₄H₆

Cyclobutene

c822355

C₄H₆

Methylenecyclopropane

c6142730

CH₂CCHCH₃

1,2-Butadiene

butad12

CH₃CCCH₃

2-Butyne

c503173

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

B(CH₃)₃

trimethylborane

bme3

C(CH₃)₃

Tert-butyl radical

tbutyl

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

100

CH₃CH(CH₃)CH₃

Isobutane

isobutane

101

SiH(CH₃)₃

trimethylsilane

trimsi

102

P₄

Phosphorus tetramer

103

C₃H₃N

acrylonitrile

ch2chcn

104

C₃H₇N

Cyclopropylamine

cpram

105

C₃H₇N

Azetidine

azet

106

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

107

N(CH₃)₃

Trimethylamine

trimeam

108

Li₂O₂

dilithium dioxide

li2o2

109

B₂O₂

Diboron dioxide

b2o2

110

HNO₃

Nitric acid

hno3

111

C₂H₂CO

cyclopropenone

c2h2co

112

HCCCHO

2-propynal

hcccho

113

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

114

H₂CS₃

thiocarbonic acid

h2cs3

115

C₂H₃NO

Nitrosoethylene

c2h3no

116

C₃H₄O

2-Propyn-1-ol

c107197

117

C₃H₄O

Cyclopropanone

cpone

118

C₃H₄O

Methylketene

c6004440

119

NH₂CONH₂⁺

Urea cation

urea+

120

NH₂CSNH₂

Thiourea

thiourea

121

CH₃COOH

Acetic acid

ch3cooh

122

CH₃OCHO

methyl formate

ch3ocho

123

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

124

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

125

HCOOHH₂O

Formic acid water dimer

hcoohh2o

126

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

127

CH₃CONH₂

Acetamide

acetamide

128

C₃H₆O

Propylene oxide

prox

129

CH₃COCH₃

Acetone

acetone

130

C₃H₆S

Thietane

thietane

131

C₃H₆S

Thiirane, methyl-

methiirane

132

C₂H₆O₂

1,2-Ethanediol

ethdiol

133

CH₃SOCH₃

Dimethyl sulfoxide

dmso

134

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

135

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

136

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

137

C₃H₇SH

1-Propanethiol

prsh

138

CH₃CHSHCH₃

2-Propanethiol

isoprsh

139

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

140

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

141

Na₂F₂

Sodium Fluoride Dimer

na2f2

142

Na₂Cl₂

Disodium dichloride

na2cl2

143

ClNO₂

Nitryl chloride

clno2

144

N₂F₂

(Z)-Difluorodiazene

n2f2_z

145

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

146

CCl₂O

Phosgene

cl2co

147

AlF₂Cl

Aluminum chloride difluoride

alclf2

148

AlFCl₂

Aluminum dichloride fluoride

alcl2f

149

AlCl₃

Aluminum trichloride

alcl3

150

AlBr₃

Aluminum Bromide

albr3

151

ClO₃

Chlorine trioxide

clo3

152

BrO₃^-

Bromate anion

bro3-

153

CF₃

Trifluoromethyl radical

cf3

154

CCl₃

Trichloromethyl radical

ccl3

155

PF₃

Phosphorus trifluoride

pf3

156

PCl₃

Phosphorus trichloride

pcl3

157

AsBr₃

Arsenic tribromide

asbr3

158

CHCl₃

Chloroform

chcl3

159

SiHCl₃

Trichlorosilane

sihcl3

160

CHCl₂I

dichloroiodomethane

chcl2i

161

CHI₃

Iodoform

chi3

162

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

163

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

164

CHClCHCl

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

chclchcle

165

CHClCHCl

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

chclchclz

166

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

167

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

168

CH₃COF

Acetyl fluoride

ch3cof

169

CH₃COCl

Acetyl Chloride

ch3cocl

170

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

171

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

172

CH₂CFCH₃

2-fluoropropene

2fpro

173

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

174

C₅H₆

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

c78808

175

C₅H₆

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

c2004695

176

C₅H₆

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

c1574409

177

C₅H₇

1,3-pentadienyl radical

pdyl

178

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

179

C₅H₈

1,2-Pentadiene

c591957

180

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

181

C₅H₈

1,3-Pentadiene, (E)-

c2004708

182

C₅H₈

2,3-Pentadiene

c591968

183

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

184

C₅H₁₀

1-Butene, 2-methyl-

c563462

185

C₅H₁₀

2-Butene, 2-methyl-

c513359

186

C₅H₁₀

2-Pentene, (E)-

c646048

187

C₅H₁₀

2-Pentene, (Z)-

c627203

188

C₅H₁₀

Cyclopentane

c287923

189

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

190

C₅H₁₂

Butane, 2-methyl-

buta2

191

C₅H₁₂

Pentane

pentane

192

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

193

C₃H₃N₂

imidazolyl radical

194

C₂H₃N₃

1H-1,2,4-Triazole

c288880

195

C₃H₄N₂

1H-Pyrazole

1hpyraz

196

C₄H₅N

(E)-2-Butenenitrile

c627269

197

C₄H₅N

(Z)-2-Butenenitrile

c1190767

198

C₄H₅N

2H-pyrrole

pyrrole2

199

C₄H₅N

3H-pyrrole

pyrrole3

200

C₄H₅N

Cyclopropanecarbonitrile

c5500210

201

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

202

C₃H₆N₂

3-Aminopropionitrile

c151188

203

C₅H₈

Spiropentane

c157404

204

C₄H₉N

Cyclobutylamine

cbam

205

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

206

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

207

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

208

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

209

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

210

H₂SO₄

Sulfuric acid

h2so4

211

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

212

CH₃NO₃

Methyl nitrate

ch3no3

213

C₄H₄O

Furan

furan

214

C₄H₄O⁺

Furan cation

furan+

215

C₄H₄S

Thiophene

furans

216

C₃H₄O₂

β–Propiolactone

beta

217

C₃H₄O₂

2-Propenoic acid

propenoic2

218

CH₂CHCONH₂

Acrylamide

c79061

219

CH₅N₃S

Hydrazinecarbothioamide

c79196

220

C₄H₆O

Furan, 2,3-dihydro-

furan23h

221

CHOCHCHCH₃

2-Butenal

butenal2

222

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

223

C₂H₆N₂O

Urea, methyl-

c598505

224

C₃H₇NO

Propanamide

propanam

225

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

226

C₄H₈O

Furan, tetrahydro-

thf

227

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

228

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

229

CHOCH₂CH₂CH₃

Butanal

butanal

230

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

231

C₃H₈O₂

Methane, dimethoxy-

c109875

232

C₃H₈O₂

Propylene glycol

c57556

233

C₃H₈S₂

1,3-Propanedithiol

c109808

234

C₄H₁₀O

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

butanol2

235

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

236

C₄H₁₀O

Ethoxy ethane

etoet

237

C₄H₁₀O

Propane, 2-methoxy-

c598538

238

C₄H₁₀O⁺

1-Butanol cation

butanol1+

239

C₂H₅SC₂H₅

Diethyl sulfide

etset

240

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

241

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

242

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

243

FNO₃

Fluorine nitrate

fno3

244

ClFO₃

Perchloryl fluoride

clfo3

245

SO₂Cl₂

Sulfuryl chloride

so2cl2

246

F₃NO

Nitrogen trifluoride oxide

f3no

247

F₃PO

Phosphoryl fluoride

pf3o

248

Cl₃PO

Phosphoryl chloride

pcl3o

249

CF₄

Carbon tetrafluoride

cf4

250

SiF₄

Silicon tetrafluoride

sif4

251

CFCl₃

Trichloromonofluoromethane

cfcl3

252

CCl₄

Carbon tetrachloride

ccl4

253

CCl₄⁺

Carbon tetrachloride cation

ccl4+

254

SiCl₄

Silane, tetrachloro-

sicl4

255

CF₃I

trifluoroiodomethane

cf3i

256

CBr₃I

tribromoiododmethane

cbr3i

257

GeBr₄

Germanium tetrabromide

gebr4

258

CHClCCl₂

Trichloroethylene

chclccl2

259

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

260

HSO₃F

Fluorosulfonic acid

hso3f

261

CHClCCHCl

1,3-dichloroallene

chclcchcl

262

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

263

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

264

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

265

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

266

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

267

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

268

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

269

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

270

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

271

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

272

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

273

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

274

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

275

CH₃CClCHCH₃

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

bute2cl2e

276

CH₃CClCHCH₃

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

bute2cl2z

277

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

278

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

279

C₄H₉F

1-fluorobutane

butaf1

280

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

281

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

282

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

283

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

284

C₆H₄

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

c6h4e

285

C₆H₄

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

c6h4z

286

C₆H₅

phenyl

287

C₆H₆

2,4-Hexadiyne

hexadiyne

288

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

289

C₆H₆

Benzene

benzene

290

C₆H₆⁺

Benzene cation

c6h6+

291

C₆H₈

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

c821078

292

C₆H₈

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

hexatri135

293

C₆H₈

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

hetr234c

294

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

295

C₆H₈

3-Methylenecyclopentene

c930267

296

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

297

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

298

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

299

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

300

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

301

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

302

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

303

C₆H₁₀

1-Hexyne

hexyne1

304

C₆H₁₀

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

hexdi24ee

305

C₆H₁₀

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

hexdi24ez

306

C₆H₁₀

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

hexdi24zz

307

C₆H₁₀

2-Hexyne

c764352

308

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

309

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

310

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

311

C₆H₁₂

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

dmcb12t

312

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

313

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

314

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

315

C₆H₁₂

3-methylenepentane

c760214

316

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

317

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

318

C₆H₁₂

Cyclopentane, methyl-

c96377

319

C₆H₁₂

Ethylcyclobutane

c4806615

320

C₆H₁₂

hex-1-ene

hexene1

321

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

322

C₆H₁₄

Hexane

hexane

323

C₆H₁₄

Pentane, 2-methyl-

penta2

324

C₆H₁₄

Pentane, 3-methyl-

penta3

325

C₄N₂

2-Butynedinitrile

c4n2

326

C₃H₃N₃

1,3,5-Triazine

triazine135

327

CH₃N₅

5-Aminotetrazole

c4418615

328

C₄H₄N₂

1,3-Diazine

diazine13

329

C₄H₄N₂

Pyridazine

pyridazine

330

C₄H₄N₂

Succinonitrile

c110612

331

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

332

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

333

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

334

C₅H₅N

E-2,4-pentadienenitrile

bdcn

335

C₅H₅N

Pyridine

pyridine

336

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

337

C₅H₇N

(E)-2-Pentenenitrile

c26294984

338

C₅H₇N

(E)-3-Pentenenitrile

c16529661

339

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

340

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

341

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

342

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

343

C₅H₉N

Pentanenitrile

c110598

344

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

345

C₅H₁₁N

Cyclopentanamine

cypentam

346

C₄H₁₂N₂

1,2-Butanediamine

c4426486

347

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

348

Li₂CO₃

Lithium Carbonate

li2co3

349

C₄H₄O₂

2(5H)-Furanone

furanone

350

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

351

C₂H₄N₂O₂

Oxalamide

oxalamide

352

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

353

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

354

C₂H₄O₄

Formic acid dimer

fadimer

355

C₄H₅NO

3-Methylisoxazole

isox3m

356

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

357

C₄H₅NS

4-Methylthiazole

c693958

358

C₅H₆S

Thiophene, 2-methyl-

c554143

359

C₅H₆S

Thiophene, 3-methyl-

c616444

360

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

361

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

362

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

363

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

364

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

365

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

366

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

367

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

368

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

369

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

370

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

371

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

372

C₄H₇NO

Methacrylamide

c79390

373

C₄H₇NO

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

c1120645

374

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

375

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

376

NH₂COOC₂H₅

Urethane

urethane

377

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

378

C₅H₈O

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

c1487156

379

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

380

NH₂CONHC₂H₅

Urea, ethyl-

c625525

381

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

382

C₄H₈O₂

1,4-Dioxane

dioxan14

383

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

384

C₄H₈OS

s-Ethyl thioacetate

c625605

385

C₃H₈O₃

1,2,3-Propanetriol

glycerin

386

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

387

C₄H₉NO

Butanamide

c541355

388

C₄H₉NO

Propanamide, 2-methyl-

c563837

389

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

390

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

391

C₅H₁₀O

2-Pentanone

mpk

392

C₅H₁₀O

Cyclopentanol

c96413

393

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

394

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

395

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

396

C₅H₁₀S

Cyclopentanethiol

c1679078

397

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

398

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

399

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

400

C₄H₁₀O₂

1,3-Butanediol

budiol13

401

C₄H₁₀O₂

1,4-Butanediol

budiol14

402

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

403

C₄H₁₀OS

Diethyl sulfoxide

c70291

404

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

405

C₄H₁₁NO

Diethylhydroxylamine

c3710847

406

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

407

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

408

C₅H₁₂O

1-Pentanol

pentanol1

409

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

410

C₅H₁₂O

2-Pentanol

peol2

411

C₅H₁₂O

Butane, 1-methoxy-

meobu

412

C₅H₁₂O

Propane, 1-ethoxy-

proet

413

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

414

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

415

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

416

C₅H₁₂S

1-Pentanethiol

c110667

417

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

418

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

419

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

420

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

421

C₅H₁₂S

Ethyl propyl sulfide

c4110503

422

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

423

C₅H₁₂S

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

c6163640

424

CF₃CN

Acetonitrile, trifluoro-

cf3cn

425

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

426

B₂F₄

Diboron tetrafluoride

b2f4

427

C₂F₄

Tetrafluoroethylene

c2f4

428

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

429

C₂FCl₃

fluorotrichloroethene

c2fcl3

430

C₂Cl₄

Tetrachloroethylene

c2cl4

431

PF₅

Phosphorus pentafluoride

pf5

432

PCl₅

Phosphorus pentachloride

pcl5

433

SbCl₅

Antimony pentachloride

sbcl5

434

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

435

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

436

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

437

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

438

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

439

C₄H₈Cl₂

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

c2211678

440

C₄H₈Cl₂

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

c4028562

441

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

442

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

443

C₇H₈

cycloheptatriene

cht

444

C₇H₈

Quadricyclane

qucy

445

C₇H₁₆

3-methylhexane

hex3m

446

C₆H₇N

2-Methylpyridine

447

C₆H₅NH₂

aniline

448

N₂O₅

Dinitrogen pentoxide

n2o5

449

C₄H₂O₃

Maleic Anhydride

malan

450

C₅H₅NO

2(1H)-Pyridinone

c72762006

451

C₅H₅NO

2(3H)-Pyridinone

c9000048

452

C₅H₅NO

2(5H)-Pyridinone

c9000037

453

C₅H₅NO

2-Pyridinol

c109104

454

C₅H₅NO

3(2H)-Pyridinone

c9000004

455

C₅H₅NO

3(4H)-Pyridinone

c9000026

456

C₅H₅NO

3(6H)-Pyridinone

c9000015

457

C₅H₅NO

3-Pyridinol

c109002

458

C₅H₅NO

4(1H)-Pryidinone

c9000060

459

C₅H₅NO

4(3H)-Pryidinone

c9000059

460

C₅H₅NO

4-Pyridinol

c626642

461

C₆H₅OH

phenol

462

C₆H₆O

2,4-Cyclohexadienone

c24599573

463

C₆H₅SH

Benzenethiol

phsh

464

C₄H₈O₂S

Sulfolane

sulfolane

465

CH(C₂H₃)₃

trivinyl methane

tvm

466

C₆H₁₂O

hexanal

c6h12o

467

CF₃COCl

trifluoroacetyl chloride

cf3cocl

468

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

469

CF₃CHCl₂

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

cf3chcl2

470

CHCl₂CClF₂

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

chcl2cclf2

471

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

472

C₆H₅CHCH₂

Styrene

styrene

473

C₈H₈

cyclooctatetraene

cot

474

CH₃C₆H₄CH₃

meta-xylene

mxylene

475

CH₃C₆H₄CH₃

paraxylene

pxylene

476

C₈H₁₆

cyclooctane

cyclooct

477

C₈H₁₈

Octane

c8h18

478

C₄O₄^--

squarate dianion

c4o4--

479

C₄H₄N₂O₂

Uracil

uracil

480

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

481

CF₃CCl₃

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

cf3ccl3

482

C₂F₆

hexafluoroethane

c2f6

483

IF₇

Iodine heptafluoride

if7

484

C₆H₄F₂

metadifluorobenzene

mdfb

485

C₉H₁₂

n-propyl benzene

prbz

486

C(CN)₄

tetracyanomethane

c5n4

487

C₆H₅NO₂

Nitrobenzene

c6h5no2

488

C₆H₅COOH

benzoic acid

benzo

489

CH₃COC₆H₅

acetophenone

acph

490

Fe(CO)₅

Iron pentacarbonyl

ipc

491

Fe(C₅H₅)₂

ferrocene

fecp2

492

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

493

C₁₂H₈

Acenaphthylene

acenaph

494

C₁₂H₁₀

biphenyl

495

C₆F₆

hexafluorobenzene

c6f6

496

C₁₃H₁₀

Fluorene

fluorene

497

C₁₄H₁₀

Anthracene

anth

498

C₁₄H₁₀

Phenanthrene

phenanthrene

499

C₁₄H₁₄

Bibenzyl

bibenzyl

500

C₁₂H₁₀N₂

azobenzene

501

C₁₈H₁₂

Tetracene

tetracene

502

C₂₄H₁₂

Coronene

coronene

	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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