CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu	Copper atom	²S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH^-	sodium hydride anion	²Σ	C_∞v
31	NaH⁺	sodium hydride cation	²Σ	C_∞v
32	KH	Potassium hydride	¹Σ	C_∞v
33	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
34	CuH	Copper monohydride	¹Σ	C_∞v
35	Be	Beryllium atom	¹S	K_h
36	Be^-	Beryllium atom anion	²P	K_h
37	Be⁺	Beryllium atom cation	²S	K_h
38	Mg	Magnesium atom	¹S	K_h
39	Mg^-	Magnesium atom anion	²P	K_h
40	Mg⁺	Magnesium atom cation	²S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	Zn	Zinc atom	¹S	K_h
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
55	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
56	BeH₂⁺	Beryllium dihydride cation
57	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
58	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
59	ZnH₂	Zinc hydride	¹A₁	C_2v
60	B	Boron atom	²P	K_h
61	B	Boron atom	⁴P	K_h
62	B^-	Boron atom anion	³P	K_h
63	B⁺	Boron atom cation	¹S	K_h
64	Al	Aluminum atom	²P	K_h
65	Al^-	Aluminum atom anion	³P	K_h
66	Al⁺	Aluminum atom cation	¹S	K_h
67	Sc	Scandium atom	²D	K_h
68	Sc⁺	Scandium cation	³D	K_h
69	Ga	Gallium atom	²P
70	Ga^-	Gallium atom anion	³P	O_h
71	Ga⁺	Gallium atom cation	¹S
72	BH	Boron monohydride	¹Σ	C_∞v
73	BH	Boron monohydride	³Π	C_∞v
74	BH^-	boron monohydride anion	²Π	C_∞v
75	BH^-	boron monohydride anion	⁴Σ	C_∞v
76	BH⁺	boron monohydride cation	²Σ	C_∞v
77	AlH^-	aluminum monohydride anion	²Π	C_∞v
78	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
79	ScH	Scandium monohydride	¹Σ	C_∞v
80	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
81	GaH	Gallium monohydride	¹Σ	C_∞v
82	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
83	BH₂	boron dihydride	²A₁	C_2v
84	BH₂^-	boron dihydride anion	³B₁	C_2v
85	BH₂^-	boron dihydride anion	¹A₁	C_2v
86	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
87	AlH₂	aluminum dihydride	²A₁	C_2v
88	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
89	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
90	BH₃	boron trihydride	¹A₁^'	D_3h
91	BH₃^-	boron trihydride anion	²A₂^"	D_3h
92	BH₃⁺	boron trihydride cation	²E^'	D_3h
93	BH₃⁺	boron trihydride cation	²B₂	C_2v
94	BH₃⁺	boron trihydride cation		C_2v
95	AlH₃	aluminum trihydride	¹A₁^'	D_3h
96	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
97	AlH₃^-	aluminum trihydride anion		C_3v
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	Sn	Tin atom
120	Sn⁺	Tin cation
121	CH	Methylidyne	²Π_1/2	C_∞v
122	CH	Methylidyne	⁴Σ^-	C_∞v
123	CH^-	methylidyne anion	³Σ	C_∞v
124	CH⁺	Methylidyne cation	¹Σ	C_∞v
125	SiH	Silylidyne	²Π	C_∞v
126	SiH^-	silicon monohydride anion	³Σ	C_∞v
127	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
128	GeH	germylidene	²Π	C_∞v
129	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
130	CH₂	Methylene	³B₁	C_2v
131	CH₂	Methylene	³Σ_G	D_∞h
132	CH₂	Methylene	¹A₁	C_2v
133	CH₂^-	methylene anion	²B₁	C_2v
134	CH₂⁺	methylene cation	²A₁	C_2v
135	CH₂⁺	methylene cation	²Π	D_∞h
136	SiH₂	silicon dihydride	³B₁	C_2v
137	SiH₂^-	silicon dihydride anion	²B₁	C_2v
138	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
139	GeH₂	germylene	¹A₁	C_2v
140	GeH₂^-	germylene anion	²B₁	C_2v
141	CH₃	Methyl radical	²A₁	D_3h
142	CH₃^-	methyl anion	¹A₁	C_3v
143	CH₃⁺	methyl cation	¹A₁^'	D_3h
144	SiH₃	Silyl radical	²A₁	C_3v
145	SiH₃^-	Silyl anion	¹A₁	C_3v
146	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
147	GeH₃	Germyl radical	²A₁	C_3v
148	GeH₃⁺	germyl cation	¹A₁^'	D_3h
149	CD₄	methane-d4	¹A₁	T_d
150	CH₂D₂	methane-d2	¹A₁	C_2v
151	CH₃D	methane-d	¹A₁	C_3v
152	CH₄	Methane	¹A₁	T_d
153	CH₄^-	Methane anion	²A₁	T_d
154	CH₄^-	Methane anion	²A₁	C_3v
155	CH₄⁺	Methane cation	²B₁	C_2v
156	CH₄⁺	Methane cation	²T₂	T_d
157	CH₄⁺	Methane cation	²B₂	D_2d
158	CHD₃	methane-d3	¹A₁	C_3v
159	SiH₂D₂	silane-d2
160	SiH₄	Silane	¹A₁	T_d
161	GeH₄	Germane	¹A₁	T_d
162	SnH₄	Stannane
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N	Nitrogen atom	²D	K_h
166	N^-	Nitrogen atom anion	³S	K_h
167	N⁺	Nitrogen atom cation	³P	K_h
168	P	Phosphorus atom	⁴S	K_h
169	P^-	Phosphorus atom anion	³P	K_h
170	P⁺	Phosphorus atom cation	³P	K_h
171	V	Vanadium atom	⁴F	K_h
172	V⁺	Vanadium atom cation	⁵D	K_h
173	As	Arsenic atomic	⁴S	K_h
174	As^-	Arsenic anion	³P	K_h
175	As⁺	Arsenic cation	³P	K_h
176	Sb	Antimony atom
177	NH	Imidogen	³Σ^-	C_∞v
178	NH	Imidogen	¹Σ⁺	C_∞v
179	NH^-	Imidogen anion	²Π	C_∞v
180	NH⁺	imidogen cation	²Π	C_∞v
181	PH	phosphorus monohydride	³Σ^-	C_∞v
182	PH	phosphorus monohydride	¹Δ	C_∞v
183	PH^-	phosphorus monohydride anion	²Π	C_∞v
184	PH⁺	phosphorus monohydride cation	²Π	C_∞v
185	AsH	Arsenic monohydride	³Σ	C_∞v
186	AsH	Arsenic monohydride	¹Σ	C_∞v
187	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
188	SbH	Antimony monohydride
189	ND₂	Amidogen-d2	²B₁	C_2v
190	NH₂	Amino radical	²B₁	C_2v
191	NH₂^-	amino anion	¹A₁	C_2v
192	NH₂⁺	Amino cation	³B₁	C_2v
193	NH₂⁺	Amino cation	¹A₁	C_2v
194	PH₂^-	Phosphino anion	¹A₁	C_2v
195	PH₂⁺	Phosphino cation	¹A₁	C_2v
196	AsH₂	Arsenic dihydride	²A₁	C_2v
197	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
198	NH₃	Ammonia	¹A₁	C_3v
199	NH₃^-	Ammonia anion	²A₁	C_3v
200	NH₃⁺	ammonia cation	²A₂^"	D_3h
201	PH₃	Phosphine	¹A₁	C_3v
202	PH₃⁺	Phosphine cation	²A₁	C_3v
203	AsH₃	Arsine	¹A₁	C_3v
204	AsH₃⁺	Arsine cation	²A₁	C_3v
205	SbH₃	Stibine
206	AsH₄⁺	Arsonium
207	NH₄	Ammonium radical
208	NH₄⁺	ammonium cation	¹A₁	T_d
209	PH₄	Phosphoranyl radical
210	PH₄⁺	phosphonium cation
211	O	Oxygen atom	³S	K_h
212	O^-	Oxygen atom anion	²P	K_h
213	O⁺	Oxygen atom cation	⁴S	K_h
214	S	Sulfur atom	³P	K_h
215	S	Sulfur atom
216	S^-	Sulfur atom anion	²P	K_h
217	S⁺	Sulfur atom cation	⁴S	K_h
218	Se	Selenium atom	³P	K_h
219	Se^-	Selenium atom anion	²P	K_h
220	Se⁺	Selenium atom cation	⁴S	K_h
221	Te	Tellurium atom
222	Te⁺	Tellurium atom cation
223	OH	Hydroxyl radical	²Π	C_∞v
224	OH^-	hydroxide anion	¹Σ	C_∞v
225	OH⁺	hydoxyl cation	³Σ	C_∞v
226	OH⁺	hydoxyl cation	¹Σ	C_∞v
227	HS	Mercapto radical	²Π	C_∞v
228	HS^-	mercapto anion	¹Σ	C_∞v
229	HS⁺	sulfur monohydride cation	³Σ	C_∞v
230	CrH	Chromium hydride	⁶Σ	C_∞v
231	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
232	HSe	Selenium monohydride	²Π	C_∞v
233	HSe^-	selenium monohydride anion	¹Σ	C_∞v
234	HSe⁺	selenium monohydride cation	³Σ	C_∞v
235	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
236	TeH	Telluryl radical
237	D₂O	Deuterium oxide	¹A₁	C_2v
238	H₂O	Water	¹A₁	C_2v
239	H₂O^-	water anion	²A₁	C_2v
240	H₂O^-	water anion	²A^'	C_s
241	H₂O⁺	water cation	²B₁	C_2v
242	HDO	Water-d1	¹A₁	C_2v
243	H₂S	Hydrogen sulfide	¹A₁	C_2v
244	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
245	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
246	H₂Se	Hydrogen selenide	¹A₁	C_2v
247	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
248	H₂Te	Hydrogen Telluride
249	H₃O⁺	hydronium cation	¹A₁	C_3v
250	H₃S⁺	Sulfonium cation	¹A₁	C_3v
251	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
252	F	Fluorine atom	²P	K_h
253	F^-	Fluorine atom anion	¹S	K_h
254	F⁺	Fluorine atom cation	³S	K_h
255	F⁺	Fluorine atom cation	¹D	K_h
256	Cl	Chlorine atom	²P	K_h
257	Cl^-	Chlorine atom anion	¹S	K_h
258	Cl⁺	Chlorine atom cation	³P	K_h
259	Cl⁺	Chlorine atom cation	¹D	K_h
260	Br	Bromine atom	²P	K_h
261	Br^-	Bromine atom anion	¹S	K_h
262	Br⁺	Bromine atom cation	³P	K_h
263	I	Iodine atom	²P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	HCl	Hydrogen chloride	¹Σ	C_∞v
269	HCl^-	hydrogen chloride anion	²Σ	C_∞v
270	HCl⁺	hydrogen chloride cation	²Π	C_∞v
271	HBr	hydrogen bromide	¹Σ	C_∞v
272	HBr^-	hydrogen bromide anion	²Σ	C_∞v
273	HBr⁺	hydrogen bromide cation	²Π	C_∞v
274	HI	Hydrogen iodide	¹Σ	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	Xe	Xenon atom	¹S	K_h
288	HeLi⁺	Helium Lithium cation
289	NeH	neon hydrogen	²Σ	C_∞v
290	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
291	ArH⁺	Argon hydride cation	¹Σ	C_∞v
292	KrH⁺	Protonated Krypton	¹Σ	C_∞v
293	XeH⁺	Xenon, protonated	¹Σ	C_∞v
294	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
295	Li₂	Lithium diatomic	¹Σ_g	D_∞v
296	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
297	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
298	NaLi	lithium sodium	¹Σ	C_∞v
299	NaLi^-	lithium sodium anion	²Σ	C_∞v
300	NaLi⁺	lithium sodium cation	²Σ	C_∞v
301	LiK	Lithium Potassium	¹Σ	C_∞v
302	Na₂	Sodium diatomic	¹Σ_g	D_∞h
303	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
304	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
305	NaK	Sodium Potassium	¹Σ	C_∞v
306	NaK⁺	Sodium Potassium diatomic cation		1
307	K₂	Potassium diatomic	¹Σ_g	D_∞h
308	LiBe	Lithium Beryllium	²Σ	C_∞v
309	LiMg	Lithium magnesium	²Σ	C_∞v
310	NaBe	Sodium Beryllium	²Σ	C_∞v
311	NaMg	Sodium Magnesium	²Σ	C_∞v
312	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
313	Be₂	Beryllium diatomic	³Π_g	D_∞h
314	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
315	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
316	BeMg	Beryllium Magnesium	¹Σ	C_∞v
317	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
318	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
319	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
320	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
321	LiB	Lithium boride	³Π	C_∞v
322	LiAl	Lithium Aluminum
323	NaAl	Sodium aluminum	¹Σ	C_∞v
324	BeB	Beryllium monoboride	²Π	C_∞v
325	B₂	Boron diatomic	³Σ_g	D_∞h
326	B₂	Boron diatomic	¹Σ_g	D_∞h
327	B₂	Boron diatomic	⁵Σ_u	D_∞h
328	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
329	B₂⁺	Boron diatomic cation	²Π	D_∞h
330	BAl	Boron Aluminum	³Σ	C_∞v
331	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
332	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
333	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
334	BGa	Boron Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	¹Σ	C_∞v
337	Ga₂	Gallium diatomic	³P_iu
338	HBBH	Diborane(2)	³Σ_G	D_∞h
339	LiBH₄	Lithium borohydride	¹A₁	C_3v
340	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
341	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
342	B₂H₆	Diborane	¹A_g	D_2h
343	B₂H₆⁺	Diborane cation
344	Al₂H₆	dialane	¹A_G	D_2h
345	Ga₂H₆	digallane	¹A_G	D_2h
346	LiC	Lithium Carbide	⁴Σ	C_∞v
347	BeC	Beryllium Carbide	³Σ^-	C_∞v
348	BeC	Beryllium Carbide
349	CaC	Calcium monocarbide
350	BC	boron monocarbide	⁴Σ^-	C_∞v
351	BC	boron monocarbide	²Π	C_∞v
352	BC^-	boron monocarbide anion	³Π_u	C_∞v
353	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
354	BC⁺	boron monocarbide cation	³Σ	C_∞v
355	BC⁺	boron monocarbide cation	¹Σ	C_∞v
356	AlC	Aluminum carbide	⁴Σ	C_∞v
357	BSi	Boron silicide	⁴Σ	C_∞v
358	BSi	Boron silicide	²Σ	C_∞v
359	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
360	C₂	Carbon diatomic	³Π_u	D_∞h
361	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	²Π	D_∞h
364	SiC	silicon monocarbide	³Σ	C_∞v
365	SiC	silicon monocarbide	¹Σ	C_∞v
366	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
367	SiC⁺	silicon monocarbide cation	²Π	C_∞v
368	Si₂	Silicon diatomic	³Σ_g	D_∞h
369	Si₂	Silicon diatomic	¹Σ_g	D_∞h
370	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
371	Si₂⁺	silcon diatomic cation	²Π	D_∞h
372	GeC	Germanium monocarbide	¹Σ	C_∞v
373	GeC	Germanium monocarbide
374	SiGe	Silicon Germanium
375	Ge₂	Germanium diatomic	³Σ_g	D_∞h
376	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	H₂CC^-	vinylidene anion
390	HCCH^-	acetylene anion
391	HCCH^-	acetylene anion
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	CH₃Li	methyl lithium	¹A₁	C_3v
397	CuCH₃	monomethyl copper	¹A₁	C_3v
398	ZnCH₃	Zinc monomethyl	²A₁	C_3v
399	CH₂BH	methyleneborane	¹A₁	C_2v
400	C₂H₃	vinyl	²A^'	C_s
401	C₂H₃^-	vinyl anion	¹A^'	C_s
402	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
403	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
404	C₂H₄	Ethylene	¹A_g	D_2h
405	C₂H₄^-	Ethylene anion	²B_2g	D_2h
406	C₂H₄^-	Ethylene anion	²A_g	C_2h
407	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
408	C₂H₄⁺	Ethylene cation	²B₃	D₂
409	CH₃CH	methylmethylene	³A^"	C_s
410	CH₂SiH₂	silaethylene	¹A₁	C_2v
411	Si₂H₄	Disilene
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	CH₃BH₂	methylborane	¹A^'	C_s
415	C₂H₅	Ethyl radical	²A^'	C_s
416	C₂H₅^-	Ethyl anion	¹A^'	C_s
417	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
418	C₂H₆	Ethane	¹A_1g	D_3d
419	C₂H₆	Ethane	¹A₁^'	D_3h
420	C₂H₆⁺	ethane cation	²B_g	C_2h
421	C₂H₆⁺	ethane cation	²A_g	C_i
422	Si₂H₆	disilane	¹E_u	D_3d
423	GeH₃CH₃	methyl germane	¹A₁	C_3v
424	C₂H₇⁺	Ethane, protonated	¹A	C₂
425	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
426	LiN	Lithium Nitride	³Σ	C_∞v
427	LiN	Lithium Nitride	¹Σ	C_∞v
428	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
429	LiP	Lithium monophosphide
430	LiP	Lithium monophosphide
431	BeN	Beryllium mononitride	⁴Σ	C_∞v
432	BeN	Beryllium mononitride	²Π	C_∞v
433	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
436	MgN	Magnesium Nitride
437	MgN	Magnesium Nitride
438	BN^-	boron nitride anion	²Σ	C_∞v
439	AlN^-	aluminum mononitride anion	²Σ	C_∞v
440	AlN⁺	aluminum mononitride cation	²Π	C_∞v
441	BP	Boron monophosphide	³Π	C_∞v
442	BP	Boron monophosphide	¹Σ	C_∞v
443	AlP	Aluminum monophosphide	³Σ	C_∞v
444	AlP	Aluminum monophosphide	³Π	C_∞v
445	AlP	Aluminum monophosphide	¹Σ	C_∞v
446	GaN	Gallium mononitride	³Π	C_∞v
447	GaN	Gallium mononitride	¹Σ	C_∞v
448	GaP	Gallium monophosphide	³Σ	C_∞v
449	GaP	Gallium monophosphide	¹Σ	C_∞v
450	GaAs	Gallium arsenide	³Π
451	GaAs	Gallium arsenide	¹Σ
452	BN	boron nitride	³Π	C_∞v
453	BN	boron nitride	¹Σ	C_∞v
454	BN⁺	boron nitride cation	²Π	C_∞v
455	AlN	Aluminum nitride	³Π_i	C_∞v
456	AlN	Aluminum nitride	¹Σ	C_∞v
457	CN	Cyano radical	²Σ	C_∞v
458	CN^-	cyanide anion	¹Σ	C_∞v
459	CN⁺	Cyano cation	¹Σ	C_∞v
460	CP^-	carbon monophosphide anion	¹Σ	C_∞v
461	CP⁺	carbon monophosphide cation	³Σ	C_∞v
462	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
463	SiN^-	silicon mononitride anion	¹Σ	C_∞v
464	SiN⁺	silicon mononitride cation	³Π	C_∞v
465	SiP	Silicon monophosphide	²Π	C_∞v
466	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
467	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
469	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
470	N₂	Nitrogen diatomic
471	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
472	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
473	PN	Phosphorus mononitride	¹Σ	C_∞v
474	PN^-	phosphorus nitride anion	²Π	C_∞v
475	PN⁺	phosphorus nitride cation	²Π	C_∞v
476	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
477	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
478	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
479	AsN	Arsenic mononitride	¹Σ	C_∞v
480	AsP	Arsenic monophosphide	¹Σ	C_∞v
481	As₂	Arsenic diatomic	¹Σ_g	D_∞h
482	HNB	hydrogen nitrogen boron	²Σ	C_∞v
483	HNC	hydrogen isocyanide	¹Σ	C_∞v
484	HCN	Hydrogen cyanide	¹Σ	C_∞v
485	HCN^-	Hydrogen cyanide anion	²A^'	C_s
486	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
487	HNC⁺	hydrogen isocyanide cation
488	HCP⁺	Phosphaethyne cation
489	NNH	Dinitrogen monohydride	²A^'	C_s
490	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
491	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
492	LiNH₂	lithium amide
493	HBNH	Boranimine	¹Σ	C_∞v
494	CNH₂	Aminomethylidyne radical	²B₂	C_2v
495	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
496	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
497	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
498	HCNH	methyleneazane	²A^'	CS cis
499	HCNH	methyleneazane	²A^'	CS trans
500	HCNH⁺	N-protonated HCN	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

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 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

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

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 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

¹A₁

C_2v

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 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

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

100

ScH₃

Scandium trihydride

¹A₁^'

D_3h

101

ScH₃

Scandium trihydride

¹A₁

C_3v

102

GaH₃

Gallium trihydride

¹A₁^'

D_3h

103

BH₄

borohydride

²B₂

C_2v

104

BH₄^-

borohydride anion

¹A₁

T_d

105

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

106

Carbon atom

³P₀

K_h

107

Carbon atom

³P₁

K_h

108

C^-

Carbon atom anion

⁴S

K_h

109

C^-

Carbon atom anion

²D

K_h

110

C⁺

Carbon atom cation

²P

K_h

111

Silicon atom

³P

K_h

112

Silicon atom

¹S

K_h

113

Si^-

Silicon atom anion

⁴S

K_h

114

Si⁺

Silicon atom cation

²P

K_h

115

Titanium atom

³F

K_h

116

Germanium atom

³P

K_h

117

Ge^-

Germanium anion

⁴S

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Tin atom

120

Sn⁺

Tin cation

121

Methylidyne

²Π_1/2

C_∞v

122

Methylidyne

⁴Σ^-

C_∞v

123

CH^-

methylidyne anion

³Σ

C_∞v

124

CH⁺

Methylidyne cation

¹Σ

C_∞v

125

SiH

Silylidyne

²Π

C_∞v

126

SiH^-

silicon monohydride anion

³Σ

C_∞v

127

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

128

GeH

germylidene

²Π

C_∞v

129

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

130

CH₂

Methylene

³B₁

C_2v

131

CH₂

Methylene

³Σ_G

D_∞h

132

CH₂

Methylene

¹A₁

C_2v

133

CH₂^-

methylene anion

²B₁

C_2v

134

CH₂⁺

methylene cation

²A₁

C_2v

135

CH₂⁺

methylene cation

²Π

D_∞h

136

SiH₂

silicon dihydride

³B₁

C_2v

137

SiH₂^-

silicon dihydride anion

²B₁

C_2v

138

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

139

GeH₂

germylene

¹A₁

C_2v

140

GeH₂^-

germylene anion

²B₁

C_2v

141

CH₃

Methyl radical

²A₁

D_3h

142

CH₃^-

methyl anion

¹A₁

C_3v

143

CH₃⁺

methyl cation

¹A₁^'

D_3h

144

SiH₃

Silyl radical

²A₁

C_3v

145

SiH₃^-

Silyl anion

¹A₁

C_3v

146

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

147

GeH₃

Germyl radical

²A₁

C_3v

148

GeH₃⁺

germyl cation

¹A₁^'

D_3h

149

CD₄

methane-d4

¹A₁

T_d

150

CH₂D₂

methane-d2

¹A₁

C_2v

151

CH₃D

methane-d

¹A₁

C_3v

152

CH₄

Methane

¹A₁

T_d

153

CH₄^-

Methane anion

²A₁

T_d

154

CH₄^-

Methane anion

²A₁

C_3v

155

CH₄⁺

Methane cation

²B₁

C_2v

156

CH₄⁺

Methane cation

²T₂

T_d

157

CH₄⁺

Methane cation

²B₂

D_2d

158

CHD₃

methane-d3

¹A₁

C_3v

159

SiH₂D₂

silane-d2

160

SiH₄

Silane

¹A₁

T_d

161

GeH₄

Germane

¹A₁

T_d

162

SnH₄

Stannane

163

SiH₅⁺

Silane, protonated

164

Nitrogen atom

⁴S

K_h

165

Nitrogen atom

²D

K_h

166

N^-

Nitrogen atom anion

³S

K_h

167

N⁺

Nitrogen atom cation

³P

K_h

168

Phosphorus atom

⁴S

K_h

169

P^-

Phosphorus atom anion

³P

K_h

170

P⁺

Phosphorus atom cation

³P

K_h

171

Vanadium atom

⁴F

K_h

172

V⁺

Vanadium atom cation

⁵D

K_h

173

Arsenic atomic

⁴S

K_h

174

As^-

Arsenic anion

³P

K_h

175

As⁺

Arsenic cation

³P

K_h

176

Antimony atom

177

Imidogen

³Σ^-

C_∞v

178

Imidogen

¹Σ⁺

C_∞v

179

NH^-

Imidogen anion

²Π

C_∞v

180

NH⁺

imidogen cation

²Π

C_∞v

181

phosphorus monohydride

³Σ^-

C_∞v

182

phosphorus monohydride

¹Δ

C_∞v

183

PH^-

phosphorus monohydride anion

²Π

C_∞v

184

PH⁺

phosphorus monohydride cation

²Π

C_∞v

185

AsH

Arsenic monohydride

³Σ

C_∞v

186

AsH

Arsenic monohydride

¹Σ

C_∞v

187

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

188

SbH

Antimony monohydride

189

ND₂

Amidogen-d2

²B₁

C_2v

190

NH₂

Amino radical

²B₁

C_2v

191

NH₂^-

amino anion

¹A₁

C_2v

192

NH₂⁺

Amino cation

³B₁

C_2v

193

NH₂⁺

Amino cation

¹A₁

C_2v

194

PH₂^-

Phosphino anion

¹A₁

C_2v

195

PH₂⁺

Phosphino cation

¹A₁

C_2v

196

AsH₂

Arsenic dihydride

²A₁

C_2v

197

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

198

NH₃

Ammonia

¹A₁

C_3v

199

NH₃^-

Ammonia anion

²A₁

C_3v

200

NH₃⁺

ammonia cation

²A₂^"

D_3h

201

PH₃

Phosphine

¹A₁

C_3v

202

PH₃⁺

Phosphine cation

²A₁

C_3v

203

AsH₃

Arsine

¹A₁

C_3v

204

AsH₃⁺

Arsine cation

²A₁

C_3v

205

SbH₃

Stibine

206

AsH₄⁺

Arsonium

207

NH₄

Ammonium radical

208

NH₄⁺

ammonium cation

¹A₁

T_d

209

PH₄

Phosphoranyl radical

210

PH₄⁺

phosphonium cation

211

Oxygen atom

³S

K_h

212

O^-

Oxygen atom anion

²P

K_h

213

O⁺

Oxygen atom cation

⁴S

K_h

214

Sulfur atom

³P

K_h

215

Sulfur atom

216

S^-

Sulfur atom anion

²P

K_h

217

S⁺

Sulfur atom cation

⁴S

K_h

218

Selenium atom

³P

K_h

219

Se^-

Selenium atom anion

²P

K_h

220

Se⁺

Selenium atom cation

⁴S

K_h

221

Tellurium atom

222

Te⁺

Tellurium atom cation

223

Hydroxyl radical

²Π

C_∞v

224

OH^-

hydroxide anion

¹Σ

C_∞v

225

OH⁺

hydoxyl cation

³Σ

C_∞v

226

OH⁺

hydoxyl cation

¹Σ

C_∞v

227

Mercapto radical

²Π

C_∞v

228

HS^-

mercapto anion

¹Σ

C_∞v

229

HS⁺

sulfur monohydride cation

³Σ

C_∞v

230

CrH

Chromium hydride

⁶Σ

C_∞v

231

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

232

HSe

Selenium monohydride

²Π

C_∞v

233

HSe^-

selenium monohydride anion

¹Σ

C_∞v

234

HSe⁺

selenium monohydride cation

³Σ

C_∞v

235

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

236

TeH

Telluryl radical

237

D₂O

Deuterium oxide

¹A₁

C_2v

238

H₂O

Water

¹A₁

C_2v

239

H₂O^-

water anion

²A₁

C_2v

240

H₂O^-

water anion

²A^'

C_s

241

H₂O⁺

water cation

²B₁

C_2v

242

HDO

Water-d1

¹A₁

C_2v

243

H₂S

Hydrogen sulfide

¹A₁

C_2v

244

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

245

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

246

H₂Se

Hydrogen selenide

¹A₁

C_2v

247

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

248

H₂Te

Hydrogen Telluride

249

H₃O⁺

hydronium cation

¹A₁

C_3v

250

H₃S⁺

Sulfonium cation

¹A₁

C_3v

251

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

252

Fluorine atom

²P

K_h

253

F^-

Fluorine atom anion

¹S

K_h

254

F⁺

Fluorine atom cation

³S

K_h

255

F⁺

Fluorine atom cation

¹D

K_h

256

Chlorine atom

²P

K_h

257

Cl^-

Chlorine atom anion

¹S

K_h

258

Cl⁺

Chlorine atom cation

³P

K_h

259

Cl⁺

Chlorine atom cation

¹D

K_h

260

Bromine atom

²P

K_h

261

Br^-

Bromine atom anion

¹S

K_h

262

Br⁺

Bromine atom cation

³P

K_h

263

Iodine atom

²P

K_h

264

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

HCl

Hydrogen chloride

¹Σ

C_∞v

269

HCl^-

hydrogen chloride anion

²Σ

C_∞v

270

HCl⁺

hydrogen chloride cation

²Π

C_∞v

271

HBr

hydrogen bromide

¹Σ

C_∞v

272

HBr^-

hydrogen bromide anion

²Σ

C_∞v

273

HBr⁺

hydrogen bromide cation

²Π

C_∞v

274

Hydrogen iodide

¹Σ

C_∞v

275

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

276

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

277

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

278

Neon atom

¹S

K_h

279

Neon atom

280

Ne^-

Neon atom anion

²S

K_h

281

Ne⁺

Neon atom cation

²P

K_h

282

Argon atom

¹S

K_h

283

Ar^-

Argon atom anion

²S

K_h

284

Ar⁺

Argon atom cation

²P

K_h

285

Krypton atom

¹S

K_h

286

Kr⁺

Krypton cation

²P

K_h

287

Xenon atom

¹S

K_h

288

HeLi⁺

Helium Lithium cation

289

NeH

neon hydrogen

²Σ

C_∞v

290

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

291

ArH⁺

Argon hydride cation

¹Σ

C_∞v

292

KrH⁺

Protonated Krypton

¹Σ

C_∞v

293

XeH⁺

Xenon, protonated

¹Σ

C_∞v

294

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

295

Li₂

Lithium diatomic

¹Σ_g

D_∞v

296

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

297

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

298

NaLi

lithium sodium

¹Σ

C_∞v

299

NaLi^-

lithium sodium anion

²Σ

C_∞v

300

NaLi⁺

lithium sodium cation

²Σ

C_∞v

301

LiK

Lithium Potassium

¹Σ

C_∞v

302

Na₂

Sodium diatomic

¹Σ_g

D_∞h

303

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

304

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

305

NaK

Sodium Potassium

¹Σ

C_∞v

306

NaK⁺

Sodium Potassium diatomic cation

307

K₂

Potassium diatomic

¹Σ_g

D_∞h

308

LiBe

Lithium Beryllium

²Σ

C_∞v

309

LiMg

Lithium magnesium

²Σ

C_∞v

310

NaBe

Sodium Beryllium

²Σ

C_∞v

311

NaMg

Sodium Magnesium

²Σ

C_∞v

312

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

313

Be₂

Beryllium diatomic

³Π_g

D_∞h

314

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

315

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

316

BeMg

Beryllium Magnesium

¹Σ

C_∞v

317

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

318

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

319

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

320

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

321

LiB

Lithium boride

³Π

C_∞v

322

LiAl

Lithium Aluminum

323

NaAl

Sodium aluminum

¹Σ

C_∞v

324

BeB

Beryllium monoboride

²Π

C_∞v

325

B₂

Boron diatomic

³Σ_g

D_∞h

326

B₂

Boron diatomic

¹Σ_g

D_∞h

327

B₂

Boron diatomic

⁵Σ_u

D_∞h

328

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

329

B₂⁺

Boron diatomic cation

²Π

D_∞h

330

BAl

Boron Aluminum

³Σ

C_∞v

331

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

332

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

333

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

334

BGa

Boron Gallium

³Σ

C_∞v

335

AlGa

Aluminum Gallium

³Σ

C_∞v

336

AlGa

Aluminum Gallium

¹Σ

C_∞v

337

Ga₂

Gallium diatomic

³P_iu

338

HBBH

Diborane(2)

³Σ_G

D_∞h

339

LiBH₄

Lithium borohydride

¹A₁

C_3v

340

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

341

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

342

B₂H₆

Diborane

¹A_g

D_2h

343

B₂H₆⁺

Diborane cation

344

Al₂H₆

dialane

¹A_G

D_2h

345

Ga₂H₆

digallane

¹A_G

D_2h

346

LiC

Lithium Carbide

⁴Σ

C_∞v

347

BeC

Beryllium Carbide

³Σ^-

C_∞v

348

BeC

Beryllium Carbide

349

CaC

Calcium monocarbide

350

boron monocarbide

⁴Σ^-

C_∞v

351

boron monocarbide

²Π

C_∞v

352

BC^-

boron monocarbide anion

³Π_u

C_∞v

353

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

354

BC⁺

boron monocarbide cation

³Σ

C_∞v

355

BC⁺

boron monocarbide cation

¹Σ

C_∞v

356

AlC

Aluminum carbide

⁴Σ

C_∞v

357

BSi

Boron silicide

⁴Σ

C_∞v

358

BSi

Boron silicide

²Σ

C_∞v

359

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

360

C₂

Carbon diatomic

³Π_u

D_∞h

361

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

362

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

363

C₂⁺

carbon diatomic cation

²Π

D_∞h

364

SiC

silicon monocarbide

³Σ

C_∞v

365

SiC

silicon monocarbide

¹Σ

C_∞v

366

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

367

SiC⁺

silicon monocarbide cation

²Π

C_∞v

368

Si₂

Silicon diatomic

³Σ_g

D_∞h

369

Si₂

Silicon diatomic

¹Σ_g

D_∞h

370

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

371

Si₂⁺

silcon diatomic cation

²Π

D_∞h

372

GeC

Germanium monocarbide

¹Σ

C_∞v

373

GeC

Germanium monocarbide

374

SiGe

Silicon Germanium

375

Ge₂

Germanium diatomic

³Σ_g

D_∞h

376

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

377

C₂H

Ethynyl radical

²Σ

C_∞v

378

C₂H^-

Ethynyl anion

¹Σ

C_∞v

379

C₂H⁺

Ethynyl cation

³Π

C_∞v

380

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

381

ZnCH₂

Zinc methylene

³B₁

C_2v

382

ZnCH₂

Zinc methylene

¹A₁

C_2v

383

ZnCH₂

Zinc methylene

¹A^'

C_s

384

C₂H₂

Acetylene

¹Σ_g

D_∞h

385

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

386

C₂H₂⁺

acetylene cation

387

CCH₂

vinylidene

¹A₁

C_2v

388

CCH₂

vinylidene

³B₂

C_2v

389

H₂CC^-

vinylidene anion

390

HCCH^-

acetylene anion

391

HCCH^-

acetylene anion

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

CH₃Li

methyl lithium

¹A₁

C_3v

397

CuCH₃

monomethyl copper

¹A₁

C_3v

398

ZnCH₃

Zinc monomethyl

²A₁

C_3v

399

CH₂BH

methyleneborane

¹A₁

C_2v

400

C₂H₃

vinyl

²A^'

C_s

401

C₂H₃^-

vinyl anion

¹A^'

C_s

402

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

403

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

404

C₂H₄

Ethylene

¹A_g

D_2h

405

C₂H₄^-

Ethylene anion

²B_2g

D_2h

406

C₂H₄^-

Ethylene anion

²A_g

C_2h

407

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

408

C₂H₄⁺

Ethylene cation

²B₃

D₂

409

CH₃CH

methylmethylene

³A^"

C_s

410

CH₂SiH₂

silaethylene

¹A₁

C_2v

411

Si₂H₄

Disilene

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

CH₃BH₂

methylborane

¹A^'

C_s

415

C₂H₅

Ethyl radical

²A^'

C_s

416

C₂H₅^-

Ethyl anion

¹A^'

C_s

417

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

418

C₂H₆

Ethane

¹A_1g

D_3d

419

C₂H₆

Ethane

¹A₁^'

D_3h

420

C₂H₆⁺

ethane cation

²B_g

C_2h

421

C₂H₆⁺

ethane cation

²A_g

C_i

422

Si₂H₆

disilane

¹E_u

D_3d

423

GeH₃CH₃

methyl germane

¹A₁

C_3v

424

C₂H₇⁺

Ethane, protonated

¹A

C₂

425

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

426

LiN

Lithium Nitride

³Σ

C_∞v

427

LiN

Lithium Nitride

¹Σ

C_∞v

428

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

429

LiP

Lithium monophosphide

430

LiP

Lithium monophosphide

431

BeN

Beryllium mononitride

⁴Σ

C_∞v

432

BeN

Beryllium mononitride

²Π

C_∞v

433

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

435

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

436

MgN

Magnesium Nitride

437

MgN

Magnesium Nitride

438

BN^-

boron nitride anion

²Σ

C_∞v

439

AlN^-

aluminum mononitride anion

²Σ

C_∞v

440

AlN⁺

aluminum mononitride cation

²Π

C_∞v

441

Boron monophosphide

³Π

C_∞v

442

Boron monophosphide

¹Σ

C_∞v

443

AlP

Aluminum monophosphide

³Σ

C_∞v

444

AlP

Aluminum monophosphide

³Π

C_∞v

445

AlP

Aluminum monophosphide

¹Σ

C_∞v

446

GaN

Gallium mononitride

³Π

C_∞v

447

GaN

Gallium mononitride

¹Σ

C_∞v

448

GaP

Gallium monophosphide

³Σ

C_∞v

449

GaP

Gallium monophosphide

¹Σ

C_∞v

450

GaAs

Gallium arsenide

³Π

451

GaAs

Gallium arsenide

¹Σ

452

boron nitride

³Π

C_∞v

453

boron nitride

¹Σ

C_∞v

454

BN⁺

boron nitride cation

²Π

C_∞v

455

AlN

Aluminum nitride

³Π_i

C_∞v

456

AlN

Aluminum nitride

¹Σ

C_∞v

457

Cyano radical

²Σ

C_∞v

458

CN^-

cyanide anion

¹Σ

C_∞v

459

CN⁺

Cyano cation

¹Σ

C_∞v

460

CP^-

carbon monophosphide anion

¹Σ

C_∞v

461

CP⁺

carbon monophosphide cation

³Σ

C_∞v

462

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

463

SiN^-

silicon mononitride anion

¹Σ

C_∞v

464

SiN⁺

silicon mononitride cation

³Π

C_∞v

465

SiP

Silicon monophosphide

²Π

C_∞v

466

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

467

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

468

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

469

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

470

N₂

Nitrogen diatomic

471

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

472

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

473

Phosphorus mononitride

¹Σ

C_∞v

474

PN^-

phosphorus nitride anion

²Π

C_∞v

475

PN⁺

phosphorus nitride cation

²Π

C_∞v

476

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

477

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

478

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

479

AsN

Arsenic mononitride

¹Σ

C_∞v

480

AsP

Arsenic monophosphide

¹Σ

C_∞v

481

As₂

Arsenic diatomic

¹Σ_g

D_∞h

482

HNB

hydrogen nitrogen boron

²Σ

C_∞v

483

HNC

hydrogen isocyanide

¹Σ

C_∞v

484

HCN

Hydrogen cyanide

¹Σ

C_∞v

485

HCN^-

Hydrogen cyanide anion

²A^'

C_s

486

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

487

HNC⁺

hydrogen isocyanide cation

488

HCP⁺

Phosphaethyne cation

489

NNH

Dinitrogen monohydride

²A^'

C_s

490

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

491

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

492

LiNH₂

lithium amide

493

HBNH

Boranimine

¹Σ

C_∞v

494

CNH₂

Aminomethylidyne radical

²B₂

C_2v

495

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

496

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

497

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

498

HCNH

methyleneazane

²A^'

CS cis

499

HCNH

methyleneazane

²A^'

CS trans

500

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

501

H₂NN

Isodiazene

502

N₂H₂

(E)-diazene

¹A_g

C_2h

503

N₂H₂

(Z)-Diazene

¹A₁

C_2v

504

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

505

CH₂NH

Methanimine

¹A^'

C_s

506

CH₂NH⁺

Methanimine cation

507

CHNH₂

aminomethylene

508

CHNH₂⁺

Aminocarbene cation

509

CH₂PH

Phosphaethene

¹A^'

C_s

510

BH₂NH₂

Boranamine

511

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

512

N₂H₄

Hydrazine

¹A

C₂

513

N₂H₄⁺

hydrazine cation

²A_G

C_2h

514

CH₃NH₂

methyl amine

¹A^'

C_s

515

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

516

SiH₃NH₂

Silane, amino

517

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

518

BH₃PH₃

borane phosphine

519

BH₃NH₃

borane ammonia

¹A₁

C_3v

520

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

521

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

522

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

523

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

524

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

525

N₂H₇⁺

ammonia ammonium dimer

526

LiO

lithium oxide

²Σ

C_∞v

527

LiO^-

lithium oxide anion

³Σ

C_∞v

528

LiO⁺

lithium oxide cation

³Σ

C_∞v

529

LiO⁺

lithium oxide cation

¹Σ

C_∞v

530

LiS

Lithium monosulfide

²Π

C_∞v

531

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

532

NaO

sodium monoxide

²Σ

C_∞v

533

NaO⁺

sodium oxide cation

³Σ

C_∞v

534

KO⁺

Potassium monoxide cation

³Σ

C_∞v

535

NaS

Sodium sulfide

²Π

C_∞v

536

LiSe

Lithium monoselenide

537

BeO

beryllium oxide

¹Σ

C_∞v

538

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

539

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

540

MgO⁺

magnesium oxide cation

²Π

C_∞v

541

CaO

Calcium monoxide

¹Σ

C_∞v

542

MgS^-

magnesium sulfide anion

²Σ

C_∞v

543

MgS⁺

magnesium sulfide cation

²Π

C_∞v

544

CaS

Calcium sulfide

¹Σ

C_∞v

545

ZnO

zinc monoxide

¹Σ

C_∞v

546

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

547

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

548

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

549

boron monoxide

²Σ

C_∞v

550

BO^-

boron monoxide anion

¹Σ

C_∞v

551

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

552

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

553

BS^-

boron monosulfide anion

¹Σ

C_∞v

554

BS⁺

boron monosulfide cation

¹Σ

C_∞v

555

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

556

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

557

ScO

Scandium monoxide

²Σ

C_∞v

558

GaO

Gallium monoxide

²Σ

C_∞v

559

GaS

Gallium monosulfide

560

BO⁺

boron monoxide cation

¹Σ

C_∞v

561

Carbon monoxide

¹Σ

C_∞v

562

Carbon monoxide

³Π

C_∞v

563

CO^-

carbon monoxide anion

²Π

C_∞v

564

CO⁺

carbon monoxide cation

²Σ

C_∞v

565

carbon monosulfide

¹Σ

C_∞v

566

CS^-

carbon monosulfide anion

²Π

C_∞v

567

CS⁺

carbon monosulfide cation

²Σ

C_∞v

568

SiO

Silicon monoxide

¹Σ

C_∞v

569

SiO^-

silicon monoxide anion

²Π

C_∞v

570

SiO⁺

silicon monoxide cation

²Σ

C_∞v

571

SiS

silicon monosulfide

¹Σ

C_∞v

572

SiS^-

silicon monosulfide anion

²Π

C_∞v

573

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

574

TiO

Titanium monoxide

³Δ

C_∞v

575

CSe

Carbon monoselenide

¹Σ

C_∞v

576

CSe^-

Carbon monoselenide anion

²Π

C_∞v

577

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

578

GeO

Germanium monoxide

¹Σ

C_∞v

579

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

580

GeS

Germanium monosulfide

¹Σ

C_∞v

581

SiSe

Silicon Monoselenide

582

SiSe⁺

Silicon Monoselenide cation

583

GeSe

Germanium monoselenide

584

Nitric oxide

²Π

C_∞v

585

NO^-

nitric oxide anion

³Σ

C_∞v

586

NO^-

nitric oxide anion

¹Δ

C_∞v

587

NO⁺

nitric oxide cation

¹Σ

C_∞v

588

Mononitrogen monosulfide

²Π

C_∞v

589

NS^-

nitrogen sulfide anion

³Σ

C_∞v

590

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

591

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

592

Phosphorus monoxide

²Π

C_∞v

593

PO^-

phosphorus monoxide anion

³Σ

C_∞v

594

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

595

phosphorus sulfide

²Σ

C_∞v

596

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

597

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

598

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

599

Vanadium monoxide

⁴Σ^-

600

AsO

Arsenic monoxide

²Π

C_∞v

601

NSe

Nitrogen monoselenide

²Π

C_∞v

602

AsS

Arsenic monosulfide

²Π

C_∞v

603

PSe

Phosphorus monoselenide

²Π

C_∞v

604

AsSe

Arsenic monoselenide

²Π

C_∞v

605

O₂

Oxygen diatomic

³Σ_g

D_∞h

606

O₂

Oxygen diatomic

¹Δ_g

D_∞h

607

O₂^-

oxygen diatomic anion

²Π

D_∞h

608

O₂^--

dioxygen dianion

609

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

610

Sulfur monoxide

³Σ

C_∞v

611

Sulfur monoxide

¹Σ

C_∞v

612

SO^-

sulfur monoxide anion

²Π

C_∞v

613

SO⁺

sulfur monoxide cation

²Π

C_∞v

614

S₂

Sulfur diatomic

³Σ_g

D_∞h

615

S₂

Sulfur diatomic

¹Σ

D_∞h

616

S₂^-

sulfur diatomic anion

²Π

D_∞h

617

S₂⁺

sulfur diatomic cation

²Π

D_∞h

618

SeO

Selenium monoxide

³Σ

C_∞v

619

SeO

Selenium monoxide

¹?

C_∞v

620

SeO^-

selenium monoxide anion

²Π

C_∞v

621

SeO⁺

selenium monoxide cation

²Π

C_∞v

622

SeS

Selenium monosulfide

³Σ

C_∞v

623

SeS^-

selenium monosulfide anion

²Π

C_∞v

624

SeS⁺

selenium monosulfide cation

²Π

C_∞v

625

TeO

Tellurium monoxide

626

Se₂

Selenium diatomic

³Σ_g

D_∞h

627

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

628

Se₂^-

selenium diatomic anion

²Π

D_∞h

629

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

630

Te₂

Tellurium diatomic

631

LiOH

lithium hydroxide

¹Σ

C_∞v

632

KOH

Potassium hydroxide

¹Σ

C_∞v

633

BeOH

beryllium monohydroxide

²A^'

C_s

634

BeOH

beryllium monohydroxide

²Σ

C_∞v

635

HBO

Boron hydride oxide

¹Σ

C_∞v

636

HBS

hydrogen boron sulfide

¹Σ

C_∞v

637

COH

Hydroxymethylidyne

638

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

639

HCO

Formyl radical

²A^'

C_s

640

HCO^-

formyl anion

¹A^'

C_s

641

HCO⁺

Formyl cation

¹Σ

C_∞v

642

HCS

Thioformyl radical

²A^'

C_s

643

HCS^-

Thioformyl anion

¹A^'

C_s

644

HCS⁺

Thioformyl cation

¹Σ

C_∞v

645

HNO

Nitrosyl hydride

¹A^'

C_s

646

HNO^-

Nitrosyl hydride anion

²A^"

C_s

647

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

648

NOH

Hydroxyimidogen

³A^"

C_s

649

NOH⁺

O-protonated nitric oxide

²A^'

C_s

650

HNS

Sulfur imide

¹A^'

C_s

651

HNS^-

Sulfur imide anion

²A

C_s

652

HO₂

Hydroperoxy radical

²A^"

C_s

653

HO₂^-

Hydroperoxy anion

¹A^'

C_s

654

HO₂⁺

Hydroperoxy cation

³A^"

C_s

655

HSO⁺

Sulfur Monoxide, S-protonated

656

SOH

Sulfur Hydroxide

657

SOH⁺

Sulfur Monoxide, protonated

658

HS₂

Thiosulfeno radical

²A^"

C_s

659

H₂CO

Formaldehyde

¹A₁

C_2v

660

H₂CO^-

formaldehyde anion

²A^'

C_s

661

H₂CO^-

formaldehyde anion

662

H₂CO⁺

formaldehyde cation

²B₂

C_2v

663

HOCH

hydroxycarbene

¹A^'

CS trans

664

HOCH

hydroxycarbene

¹A^'

CS cis

665

H₂CS

Thioformaldehyde

¹A₁

C_2v

666

H₂CS^-

thioformaldehyde anion

667

H₂CS^-

thioformaldehyde anion

668

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

669

H₂CSe

Selenoformaldehyde

670

H₂NO

nitroxide

²B₁

C_2v

671

H₂NO

nitroxide

²A^'

C_s

672

H₂O₂

Hydrogen peroxide

¹A

C₂

673

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

674

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

675

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

676

H₂OO

water oxide

677

HOSH

hydrogen thioperoxide

678

H₂S₂

Disulfane

¹A

C₂

679

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

680

H₂Se₂

hydrogen diselenide

681

CH₂OH

Hydroxymethyl radical

²A

C₁

682

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

683

CH₃O^-

methoxy anion

¹A₁

C_3v

684

CH₃O⁺

Methoxy cation

³A₁

C_3v

685

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

686

NH₂OH

hydroxylamine

¹A^'

C_s

687

NH₂OH⁺

Hydroxylamine cation

688

NH₃O

Ammonia Oxide

¹A₁

C_3v

689

H₂POH

Phosphinous acid

¹A₁^'

CS trans

690

H₂POH

Phosphinous acid

¹A₁^'

CS cis

691

H₃PO

Phosphine oxide

¹A₁

C_3v

692

NH₂SH

Thiohydroxylamine

693

NH₂SH

Thiohydroxylamine

694

NH₃S

sulfidoazane

695

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

696

CH₃OH

Methyl alcohol

¹A^'

C_s

697

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

698

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

699

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

700

CH₃OH⁺

Methyl alcohol cation

²A

C₁

701

CH₃SH

Methanethiol

¹A^'

C_s

702

CH₃SH⁺

Methanethiol cation

²A^"

C_s

703

SiH₃OH

silanol

704

CH₃SeH

Methane selenol

¹A^'

C_s

705

NH₂OH₂⁺

protonated hydroxylamine

706

NH₃OH⁺

N-protonated hydroxylamine

707

H₂OH₂O

water dimer

¹A^'

C_s

708

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

709

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

710

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

711

LiF

lithium fluoride

¹Σ

C_∞v

712

LiCl

lithium chloride

¹Σ

C_∞v

713

LiCl^-

lithium chloride anion

²Σ

C_∞v

714

LiCl⁺

lithium chloride cation

²Π

C_∞v

715

NaF

sodium fluoride

¹Σ

C_∞v

716

NaF^-

sodium fluoride anion

²Σ

C_∞v

717

NaF⁺

sodium fluoride cation

²Σ

C_∞v

718

Potassium Fluoride

¹Σ

C_∞v

719

NaCl

Sodium Chloride

¹Σ

C_∞v

720

NaCl^-

sodium chloride anion

²Σ

C_∞v

721

NaCl⁺

sodium chloride cation

²Π

C_∞v

722

KCl

Potassium Chloride

¹Σ

C_∞v

723

CuF

Copper monofluoride

¹Σ

C_∞v

724

LiBr

Lithium Bromide

¹Σ

C_∞v

725

LiBr^-

lithium bromide anion

²Σ

C_∞v

726

LiBr⁺

lithium bromide cation

²Π

C_∞v

727

CuCl

Copper monochloride

¹Σ

C_∞v

728

NaBr^-

sodium bromide anion

²Σ

C_∞v

729

NaBr⁺

sodium bromide cation

²Π

C_∞v

730

KBr

Potassium Bromide

¹Σ

C_∞v

731

LiI

Lithium Iodide

732

NaI

Sodium Iodide

733

LiF^-

lithium fluoride anion

²Σ

C_∞v

734

LiF⁺

lithium fluoride cation

²Π

C_∞v

735

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

736

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

737

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

738

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

739

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

740

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

741

TiCl

Titanium Monochloride

⁴Σ

C_∞v

742

ZnF

Zinc monofluoride

²Σ

C_∞v

743

ZnCl

Zinc monochloride

²Σ

C_∞v

744

CaBr

Calcium monobromide

745

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

746

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

747

Boron monofluoride

¹Σ

C_∞v

748

BF^-

Boron monofluoride anion

²Π

C_∞v

749

BF⁺

Boron monofluoride cation

²Σ

C_∞v

750

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

751

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

752

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

753

BCl^-

boron monochloride anion

²Π

C_∞v

754

BCl⁺

boron monochloride cation

²Σ

C_∞v

755

AlCl

Aluminum monochloride

¹Σ

C_∞v

756

AlCl^-

aluminum monochloride anion

²Π

C_∞v

757

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

758

ScF

Scandium monofluoride

¹Σ

C_∞v

759

BBr

Boron monobromide

¹Σ

C_∞v

760

GaF

Gallium monofluoride

¹Σ

C_∞v

761

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

762

AlBr

Aluminum monobromide

763

GaCl

Gallium monochloride

¹Σ_G

C_∞v

764

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

765

AlI

Aluminum monoiodide

766

GaBr

Gallium monobromide

767

Fluoromethylidyne

²Π

C_∞v

768

CF^-

carbon monofluoride anion

³Σ

C_∞v

769

CF^-

carbon monofluoride anion

¹Σ

C_∞v

770

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

771

CCl^-

carbon monochloride anion

³Σ

C_∞v

772

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

773

SiF

silicon monofluoride

²Π

C_∞v

774

SiF^-

silicon monofluoride anion

³Σ

C_∞v

775

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

776

SiCl

Clorosilylidyne

²Π

C_∞v

777

SiCl^-

silicon monochloride anion

³Σ

C_∞v

778

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

779

CBr

Carbon monobromide

²Π

C_∞v

780

GeF

Germanium monofluoride

²Π

C_∞v

781

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

782

GeCl

Germanium monochloride

²Π

C_∞v

783

GeCl⁺

Germanium monochloride cation

784

SiBr

Silicon monobromide

²Π

C_∞v

785

SiBr⁺

Silicon monobromide cation

786

nitrogen fluoride

¹Σ

C_∞v

787

NF^-

nitrogen monofluorine anion

²Π

C_∞v

788

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

789

NCl

nitrogen monochloride

³Σ

C_∞v

790

NCl

nitrogen monochloride

¹Σ

C_∞v

791

NCl^-

nitrogen monochloride anion

²Π

C_∞v

792

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

793

phosphorus monofluoride

¹Δ

C_∞v

794

PF^-

phosphorus monofluoride anion

²Π

C_∞v

795

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

796

PCl

phosphorus chloride

¹Σ

C_∞v

797

PCl^-

phosphorus monochloride anion

²Π

C_∞v

798

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

799

AsF

Arsenic monofluoride

³Σ

C_∞v

800

AsF

Arsenic monofluoride

¹Δ

C_∞v

801

NBr

nitrogen monobromide

³Σ^-

C_∞v

802

AsCl

Arsenic monochloride

³Σ

C_∞v

803

PBr

Phosphorus monobromide

804

Oxygen monofluoride

²Π

C_∞v

805

FO^-

flourine oxide anion

¹Σ

C_∞v

806

FO⁺

fluorine monoxide cation

³Σ

C_∞v

807

ClO

Monochlorine monoxide

²Π

C_∞v

808

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

809

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

810

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

811

Monosulfur monofluoride

²Π

C_∞v

812

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

813

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

814

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

815

SCl

sulfur monochloride

²Π

C_∞v

816

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

817

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

818

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

819

BrO

Bromine monoxide

²Π

C_∞v

820

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

821

BrO⁺

Bromine monoxide cation

822

SeF

Selenium monofluoride

²Π

C_∞v

823

SBr

Sulfur monobromide radical

824

SBr⁺

Sulfur monobromide cation

825

SeCl

Selenium monochloride

²Π

C_∞v

826

SeBr

Selenium monobromide

827

BrCl

Bromine monochloride

¹Σ

C_∞v

828

F₂

Fluorine diatomic

¹Σ_g

D_∞h

829

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

830

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

831

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

832

ClF^-

clorine monofluoride anion

²Σ

C_∞v

833

ClF⁺

clorine monofluoride cation

²Π

C_∞v

834

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

835

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

836

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

837

BrF

Bromine monofluoride

¹Σ

C_∞v

838

BrF^-

bromine fluoride anion

²Σ

C_∞v

839

BrF⁺

bromine fluoride cation

²Π

C_∞v

840

BrCl^-

bromine chloride anion

²Σ

C_∞v

841

BrCl⁺

bromine chloride cation

²Π

C_∞v

842

Iodine monofluoride

¹Σ

C_∞v

843

Br₂

Bromine diatomic

¹Σ_g

D_∞h

844

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

845

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

846

ICl

Iodine monochloride

¹Σ

C_∞v

847

IBr

Iodine monobromide

¹Σ

C_∞v

848

I₂

Iodine diatomic

¹Σ_g

D_∞h

849

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

850

HCF

Fluoromethylene

¹A^'

C_s

851

HCF

Fluoromethylene

³A^"

C_s

852

HCCl

Chloromethylene

¹A^'

C_s

853

HCCl

Chloromethylene

³A^"

C_s

854

HSiF

fluorosilylene

855

HSiCl

Chlorosilylene

856

HSiBr

monobromosilylene

857

CHBr

bromomethylene

¹A^'

C_s

858

CHBr

bromomethylene

³A^"

C_s

859

HOF

Hypofluorous acid

¹A^'

C_s

860

HOCl

hypochlorous acid

¹A^'

C_s

861

HOCl⁺

hypochlorous acid cation

862

HOBr

Hypobromous acid

¹A^'

C_s

863

HOBr⁺

Hypobromous acid cation

²A^"

C_s

864

HOI

Hypoiodous acid

865

F₂H⁺

Fluorine, protonated

¹A^'

C_s

866

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

867

ClFH⁺

Chlorine fluoride, F-protonated

868

FClH⁺

Chlorine fluoride, Cl-protonated

869

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

870

CH₂Br

bromomethyl radical

²A^'

C_s

871

CH₂Br

bromomethyl radical

872

CH₂F

fluoromethyl radical

²A

C_s

873

CH₂F⁺

fluoromethyl cation

874

CH₂Cl⁺

chloromethyl cation

875

CH₂Cl

chloromethyl radical

²A^'

C_s

876

CH₂Cl

chloromethyl radical

²B₁

C_2v

877

NH₂F

monofluoroamine

¹A^'

C_s

878

NH₂Cl

chloramine

¹A^'

C_s

879

CH₃F⁺

methyl fluoride cation

880

CD₃F

methylfluoride-d3

¹A₁

C_3v

881

CH₃F

Methyl fluoride

¹A₁

C_3v

882

CD₃Cl

methyl chloride d3

¹A₁

C_3v

883

CH₃Cl

Methyl chloride

¹A₁

C_3v

884

CH₃Cl⁺

Methyl chloride cation

885

SiH₃F

monofluorosilane

¹A₁

C_3v

886

SiH₃Cl

chlorosilane

¹A₁

C₁

887

CH₃Br

methyl bromide

¹A₁

C_3v

888

GeH₃F

monofluorogermane

889

GeH₃Cl

monochlorogermane

890

SiH₃Br

bromosilane

¹A₁

C_3v

891

CH₃I

methyl iodide

¹A₁

C_3v

892

SiH₃I

Silyl Iodide

893

NH₃Cl⁺

protonated monochloroammonia

894

CH₃ClH⁺

methyl chloride, protonated

895

NH₄Cl

Ammonium chloride

896

LiNe⁺

Lithium Neon cation

897

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

898

Ar₂

Argon diatomic

¹S_g

D_∞h

899

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

900

Li₃

Lithium trimer

²B₂

C_2v

901

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

902

C₃

carbon trimer

¹Σ_g

D_∞h

903

C₃

carbon trimer

¹A₁

C_2v

904

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

905

SiC₂

Silicon dicarbide

906

C₃H₃

cyclopropenyl radical

²A^'

C_s

907

C₃H₃^-

Propargyl anion

¹A^'

C_s

908

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

909

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

910

C₃H₄

cyclopropene

¹A₁

C_2v

911

CH₂CCH₂

allene

¹A₁

D_2d

912

CH₃CCH

propyne

¹A^'

C_3v

913

C₃H₅

Allyl radical

²A₂

C_2v

914

C₃H₅

Allyl radical

²A^"

C_s

915

C₃H₅⁺

Allyl cation

¹A₁

C_2v

916

CH₃CHCH

1-propenyl radical

²A^'

C_s

917

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

918

C₃H₆

Cyclopropane

¹A₁^'

D_3h

919

CH₂CHCH₃

Propene

¹A^'

C_s

920

C₃H₇

n-Propyl radical

²A^"

C₁

921

C₃H₇⁺

cyclopropane, protonated

922

CH₃CHCH₃

Isopropyl radical

²A

C₂

923

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

924

C₃H₈

Propane

¹A₁

C_2v

925

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

926

Si₃H₈

trisilane

927

LiCN

lithium cyanide

¹Σ

C*V LiCN

928

LiCN

lithium cyanide

¹A^'

C_s

929

LiCN

lithium cyanide

¹Σ

C*V LiNC

930

NaCN

Sodium Cyanide

¹Σ

C_∞v

931

NaCN

Sodium Cyanide

¹A

C_s

932

NaCN

Sodium Cyanide

¹Σ

C_∞v

933

KCN

Potassium cyanide

¹Σ

C_∞v

934

KCN

Potassium cyanide

¹Σ

C_∞v

935

KCN

Potassium cyanide

¹A^'

C_s

936

ZnCN

Zinc monocyanide

²Σ

C_∞v

937

ZnNC

Zinc isocyanide

²Σ

C_∞v

938

AlCN

Aluminum monocyanide

939

AlNC

Aluminum isocyanide

940

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

941

CNN

Diazocarbene

942

NCN

Cyanoimidogen

³Σ_g

D_∞h

943

NCN

Cyanoimidogen

¹Σ_g

D_∞h

944

N₃

azide radical

²Π_g

D_∞h

945

N₃^-

azide anion

¹Σ_G

D_∞h

946

N₃⁺

azide cation

³Σ_g

D_∞h

947

N₃⁺

azide cation

³Σ

C_∞v

948

HCCN

cyanomethylene

³A^"

C_s

949

HCCN

cyanomethylene

³Σ

C_∞v

950

HCCN

cyanomethylene

951

HN₃

hydrogen azide

¹A^'

C_s

952

HN₃⁺

Hydrazoic acid cation

953

HNCNH

diiminomethane

¹A

C₂

954

CH₂N₂

diazirine

¹A₁

C_2v

955

NH₂CN

cyanamide

¹A₁

C_2v

956

HNNNH⁺

1,2-Triazadienium

957

NH₂NN⁺

hydrazoic acid, protonated

958

CH₃CN

Acetonitrile

¹A₁

C_3v

959

CH₃CN^-

acetonitrile anion

²E

C_3v

960

CH₃CN^-

acetonitrile anion

²A^'

C_s

961

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

962

CH₃NC

methyl isocyanide

¹A₁

C_3v

963

CHNCH₂

2H-Azirine

964

CHNHCH

1H-Azirine

965

H₂CCNH

Ethenimine

966

H₂CNCH

methyleneaminomethylene

967

HCCNH₂

Ethynamine

968

HCNCH₂⁺

2H-Azirine cation

969

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

970

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

971

NH₂CNH⁺

cyanamide, cn protonated

972

NH₃CN⁺

cyanamide, amine protonated

973

CH₂CHNH

vinylazine

²A^"

CS cis

974

CH₂CHNH

vinylazine

²A^"

CS trans

975

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

976

CH₂CHNH₂

aminoethene

¹A

C₁

977

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

978

CH₃CHNH

ethanimine

¹A^'

CS NH up

979

CH₃CHNH

ethanimine

¹A^'

CS NH down

980

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

981

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

982

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

983

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

984

CH₃CH₂NH₂

Ethylamine

985

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

986

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

987

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

988

Li₂O

dilithium oxide

¹Σ_g

D_∞h

989

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

990

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

991

Li₂S

dilithium sulfide

¹A₁

C_2v

992

Na₂O

disodium monoxide

¹Σ_g

Linear

993

Na₂O

disodium monoxide

¹A₁

C_2v

994

Na₂S

Sodium sulfide

995

Na₂S

Sodium sulfide

996

LiO₂

Lithium dioxide

997

NaO₂

Sodium superoxide

998

CCO

Dicarbon monoxide

³Σ

C_∞v

999

CCO

Dicarbon monoxide

¹Π

C_∞v

1000

CNO^-

fulminate

¹Σ

C_∞v

1001

NCO

isocyanato radical

²Π

C_∞v

1002

NCO^-

cyanate

¹Σ

C_∞v

1003

SCN

thiocyanato radical

²Π

C_∞v

1004

SCN^-

thiocyanide anion

¹Σ

C_∞v

1005

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1006

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1007

N₂O

Nitrous oxide

¹Σ

C_∞v

1008

N₂O^-

Nitrous oxide anion

²A^'

C_s

1009

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1010

NNS

Nitrogen sulfide

¹Σ

C_∞v

1011

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1012

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1013

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1014

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1015

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1016

OCS

Carbonyl sulfide

¹Σ

C_∞v

1017

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1018

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1019

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1020

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1021

TiO₂

Titanium dioxide

¹A₁

C_2v

1022

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1023

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1024

OCSe

Carbonyl selenide

¹Σ

C_∞v

1025

SCSe

Carbon sulfide selenide

1026

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1027

CSe₂

Carbon diselenide

¹A₁

D_∞h

1028

SCTe

Carbon sulfide Telluride

1029

NO₂

Nitrogen dioxide

²A₁

C_2v

1030

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1031

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1032

NSO

sulfinyl amidogen

1033

PO₂

Phosphorus dioxide

²A₁

C_2v

1034

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1035

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1036

SNO

Nitrogen oxide sulfide

1037

AsO₂

Aresenic dioxide

²A₁

C_2v

1038

O₃

Ozone

¹A₁

C_s

1039

O₃^-

Ozone anion

²B₁

C_2v

1040

SO₂

Sulfur dioxide

¹A₁

C_2v

1041

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1042

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1043

SSO

Disulfur monoxide

¹A^'

C_s

1044

S₃

Sulfur trimer

¹A₁

C_2v

1045

S₃

Sulfur trimer

1046

S₃^-

Sulfur trimer anion

²B₁

C_2v

1047

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1048

SeO₂

Selenium dioxide

¹A₁

C_2v

1049

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1050

TeO₂

Tellurium Dioxide

1051

HCCO

ketenyl radical

²Π

C_∞v

1052

HCCO

ketenyl radical

²A^"

C_s

1053

HCNO

fulminic acid

¹Σ

C_∞v

1054

HCNO

fulminic acid

¹A^'

C_s

1055

HNCO

Isocyanic acid

¹A^'

C_s

1056

HOCN

cyanic acid

¹A^'

C_s

1057

HNCS

Isothiocyanic acid

1058

HNCS

Isothiocyanic acid

1059

HSCN

thiocyanic acid

¹A^'

C_s

1060

HCO₂^-

formate anion

¹A₁

C_2v

1061

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1062

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1063

HCOO

formate neutral radical

²A^'

C_s

1064

HOCO

Hydrocarboxyl radical

¹A^'

cis

1065

HOCO

Hydrocarboxyl radical

¹A^'

trans

1066

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1067

HNO₂

Nitrous acid

¹A^'

C_s

1068

O₃H⁺

protonated ozone

¹A^'

C_s

1069

O₃H⁺

protonated ozone

1070

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1071

C₂H₂O

Oxirene

¹A₁

C_2v

1072

CH₂CO

Ketene

¹A₁

C_2v

1073

CH₂CO⁺

Ketene cation

²B₁

C_2v

1074

CH₂CS

Thioketene

1075

Be(OH)₂

Beryllium hydroxide

1076

Be(OH)₂

Beryllium hydroxide

1077

Be(OH)₂

Beryllium hydroxide

1078

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1079

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1080

NH₂NO

Nitrosamide

¹A

C₁

1081

CH₂O₂

Dioxirane

¹A₁

C_2v

1082

H₂COO

Dioxymethyl radical

²A^'

C_s

1083

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1084

HCOOH

Formic acid

¹A^'

C_s

1085

HCOOH

Formic acid

1086

H₂O₃

Hydrogen trioxide

¹A

C₂

1087

HSSSH

trisulfane

¹A

C₂

1088

HSSSH

trisulfane

¹A^'

C_s

1089

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1090

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1091

BH₃CO

Borane carbonyl

¹A₁

C_3v

1092

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1093

CH₂CHO

Vinyloxy radical

²A^"

C_s

1094

CH₂COH⁺

ketene, protonated

1095

CH₃CO

Acetyl radical

²A^'

C_s

1096

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1097

CH₂NOH

formaldoxime

¹A^'

C_s

1098

CH₃NO

nitrosomethane

¹A^'

C_s

1099

CHONH₂

formamide

¹A^'

Planar

1100

CHONH₂

formamide

¹A

Non-Planar

1101

CNOH₃

1,2-oxaziridine

¹A

C₁

1102

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1103

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1104

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1105

CHSNH₂

thioformamide

1106

NHCHSH

Methanimidothioic acid

1107

CH₂OOH

CH2OOH radical

²A

C₁

1108

CH₃OO

methylperoxy radical

²A^"

C_s

1109

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1110

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1111

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1112

C₂H₄O⁺

ethylene oxide cation

1113

CH₂CHOH

ethenol

¹A^'

C_s

1114

CH₃CHO

Acetaldehyde

¹A^'

C_s

1115

CH₃CHO⁺

acetaldehyde cation

1116

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1117

C₂H₄S

Thiirane

¹A₁

C_2v

1118

CH₂CHSH

Ethenethiol

1119

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1120

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1121

NH₂CHOH⁺

Formamide, O-protonated

1122

CH₂(OH)₂

methanediol

¹A

C₂

1123

CH₃OOH

Methyl peroxide

¹A

C₁

1124

CH₃SSH

Hydrogen methyl disulfide

1125

HSCH₂SH

Methanedithiol

1126

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1127

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1128

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1129

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1130

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1131

CH₃OCH₂

methoxymethyl radical

²A

C₁

1132

NH₂CH₂OH

aminomethanol

1133

CH₃CH₂OH

Ethanol

¹A^'

C_s

1134

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1135

CH₃CH₂SH

ethanethiol

¹A

C₁

1136

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1137

CH₃SCH₃⁺

dimethyl sulfide cation

1138

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1139

CuF₂

Copper difluoride

²Π_g

D_∞h

1140

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1141

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1142

BrCN

Cyanogen bromide

¹Σ

C_∞v

1143

ICN

Cyanogen iodide

¹Σ

C_∞v

1144

FBO

Boron monofluoride monoxide

1145

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1146

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1147

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1148

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1149

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1150

BeBr₂

Beryllium bromide

1151

CaBr₂

Calcium dibromide

1152

FCO

Carbonyl fluoride

²A^'

C_s

1153

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1154

ClCO

carbonyl monochloride

²A^'

C_s

1155

BF₂

Boron difluoride radical

²A₁

C_2v

1156

FNO

Nitrosyl fluoride

¹A^'

C_s

1157

ClNO

Nitrosyl chloride

¹A^'

C_s

1158

FNS

Thionitrosyl fluoride

¹A^'

C_s

1159

FSN

Thiazyl fluoride

¹A^'

C_s

1160

OPCl

Phosphorus oxychloride

1161

BrNO

Nitrosyl bromide

¹A^'

C_s

1162

INO

Nitrosyl iodide

¹A^'

C_s

1163

CF₂

Difluoromethylene

¹A₁

D_∞h

1164

CF₂

Difluoromethylene

³B₁

C_2v

1165

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1166

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1167

CFCl

chlorofluoromethylene

¹A^'

C_s

1168

SiF₂

Silicon difluoride

¹A₁

C_2v

1169

SiF₂

Silicon difluoride

³B₁

C_2v

1170

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1171

CCl₂

dichloromethylene

¹A₁

C_2v

1172

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1173

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1174

GeF₂

Germanium difluoride

¹A₁

C_2v

1175

GeCl₂

Germanium dichloride

¹A₁

C_2v

1176

CBr₂

dibromomethylene

¹A₁

C_2v

1177

CBr₂

dibromomethylene

³B₁

C_2v

1178

FOO⁺

Fluorine dioxide cation

1179

OClO

Chlorine dioxide

²B₁

D_∞h

1180

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1181

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1182

ClSO

Sulfur chloride oxide

²A^"

C_s

1183

BrOO

Bromine dioxide

1184

OBrO

Bromine dioxide radical

²B₁

C_2v

1185

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1186

PF₂

Phosphorus difluoride

1187

PF₂⁺

Phosphorus difluoride cation

1188

FClO

chlorosyl fluoride

¹A^'

C_s

1189

ClOF

Chlorine hypofluorite

¹A^'

C_s

1190

SF₂

sulfur difluoride

¹A₁

C_2v

1191

SF₂^-

sulfur difluoride anion

²A^'

C_s

1192

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1193

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1194

SCl₂

Sulfur dichloride

¹A₁

C_2v

1195

SeF₂

Selenium difluoride

1196

BrOCl

Bromine hypochlorite

¹A^'

C_s

1197

SeCl₂

Selenium Dichloride

1198

SBr₂

Sulfur dibromide

1199

SeBr₂

Selenium dibromide

1200

BrOBr

Bromine oxide

¹A₁

C_2v

1201

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1202

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1203

Br₃^-

tribromide anion

1204

I₃^-

triiodide

1205

SFCl

Sulfur chloride fluoride

1206

HCCF

Fluoroacetylene

¹Σ

C_∞v

1207

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1208

HCCCl

Chloroacetylene

¹Σ

C_∞v

1209

HCCBr

bromoacetylene

¹Σ

C_∞v

1210

HFCO

formyl fluoride

¹A^'

C_s

1211

HFCO⁺

formyl fluoride cation

²A^'

C_s

1212

COHCl

Formyl chloride

¹A^'

C_s

1213

COHBr

Formyl bromide

¹A^'

C_s

1214

CHCl₂

dichloromethyl radical

²B₁

C_2v

1215

CHCl₂

dichloromethyl radical

²A^'

C_s

1216

CHF₂

difluoromethyl radical

²A

C_s

1217

CHF₂⁺

difluoromethyl cation

1218

CHFCl

Chlorofluoromethyl radical

1219

CHFCl⁺

Chlorofluoromethyl cation

1220

CHCl₂⁺

dichloromethyl cation

1221

CHBr₂

dibromomethyl radical

1222

HOClO

Chlorous acid

¹A

C₁

1223

NHF₂

difluoramine

1224

NHCl₂

dichloroamine

1225

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1226

CH₂FCl

fluorochloromethane

¹A^'

C_s

1227

SiH₂F₂

difluorosilane

1228

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1229

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1230

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1231

CH₂FI

fluoroiodomethane

1232

CH₂Br₂

dibromomethane

¹A₁

C_2v

1233

CH₂ClI

chloroiodomethane

1234

CH₂BrI

bromoiodomethane

1235

CH₂I₂

Diiodomethane

1236

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1237

CH₃MgBr

Methyl Magnesium Bromide

1238

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1239

C₂H₃I

Vinyl iodide

1240

CH₂FOH

fluoromethanol

1241

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1242

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1243

CHClCH₃

1-chloroethyl radical

²A

C₁

1244

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1245

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1246

XeF₂

Xenon difluoride

1247

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1248

C₄

Carbon tetramer

³Σ_g

D_∞h

1249

C₄

Carbon tetramer

1250

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1251

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1252

C₄H₂

Diacetylene

¹A_G

C_∞v

1253

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1254

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1255

C₄H₄

cyclobutadiene

¹A_g

D_2h

1256

C₄H₄

Tetrahedrane

1257

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1258

C₄H₆

1-Methylcyclopropene

¹A

C₁

1259

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1260

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1261

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1262

C₄H₈

methylcyclopropane

¹A^'

C_s

1263

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1264

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1265

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1266

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1267

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1268

Li₃N

trilithium nitride

¹A^'

D_3h

1269

Li₃N

trilithium nitride

¹A₁

C_3v

1270

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1271

As₄

Arsenic tetramer

¹A₁

T_d

1272

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1273

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1274

H₂CNCN

cyanamide, methylene

1275

HNCCNH

Ethenediimine

1276

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1277

CH₃N₃

methyl azide

¹A^'

C_s

1278

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1279

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1280

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1281

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1282

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1283

CH₅N₃

Guanidine

¹A

C₁

1284

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1285

H₂NCHCHNH₂

diaminoethylene

1286

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1287

CH₆N₃⁺

guanidinium

¹A₁

D₃

1288

CH₇N₃

triaminomethane

1289

C₄H₈

cyclobutane

¹A₁

D_2d

1290

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1291

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1292

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1293

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1294

N(SiH₃)₃

trisilylamine

1295

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1296

(CH₃)₃NH⁺

protonated trimethyl amine

1297

K₂O₂

dipotassium dioxide

1298

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1299

ONNO

NO dimer

¹A_g

trans C2H

1300

ONNO

NO dimer

¹A₁

cis C2V

1301

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1302

CO₃^--

carbonate

¹A₁^'

D_3h

1303

CS₃^--

Carbonotrithioate

1304

NO₃^-

nitrate anion

¹A₁^'

D_3h

1305

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1306

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1307

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1308

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1309

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1310

SO₃^--

Sulfate dianion

1311

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1312

SeO₃

selenium trioxide

¹A₁^'

D_3h

1313

S₄

Sulfur tetramer

1314

S₄

Sulfur tetramer

1315

S₄

Sulfur tetramer

1316

TeO₃

Tellurium trioxide

1317

HCO₃^-

bicarbonate anion

1318

HNO₃

Nitric acid

¹A^'

C_s

1319

HSO₃

Hydroxysulfonyl radical

²A

C₁

1320

NH₂NO₂

nitramide

¹A^'

C_s

1321

C₃H₂O

Propadienal

1322

C₃H₂O

Propadienal

1323

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1324

H₂CO₃

Carbonic acid

¹A₁

C_2v

1325

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1326

H₂SO₃

Sulfurous acid

¹A^'

C_s

1327

CH₃NCO

methylisocyante

1328

HOCH₂CN

cyanomethanol

1329

CH₃COO^-

acetate anion

¹A^'

eclipsed

1330

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1331

NH₂COOH

Carbamic acid

¹A^'

C_s

1332

NH₂COOH

Carbamic acid

¹A

C₁

1333

H₃BO₃

Boric acid

¹A^'

C_3h

1334

H₃AlO₃

Aluminum hydroxide

1335

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1336

C₃H₄O

allenol

¹A^'

C_s

1337

CH₂CHCHO

Acrolein

¹A^'

C_s

1338

CH₂CHCHO

Acrolein

1339

NH₂CONH₂

Urea

¹A

C₂

1340

NH₂CONH₂

Urea

¹A₁

C_2v

1341

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1342

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1343

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1344

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1345

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1346

CH₂C(OH)NH₂

1-amino vinyl alchohol

1347

CH₃C(OH)=NH

Ethaninidic acid

1348

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1349

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1350

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1351

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1352

CH₃CSNH₂

Ethanethioamide

1353

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1354

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1355

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1356

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1357

C₃H₅OH

Cyclopropanol

¹A

C₁

1358

C₃H₆O

2-Propen-1-ol

¹A

C₁

1359

C₃H₆O

Acetone enol

¹A^'

C_s

1360

C₃H₆O

Oxetane

¹A₁

C_2v

1361

C₃H₆O

Oxetane

¹A^'

C_s

1362

CH₃CH₂CHO

Propanal

¹A^'

C_s

1363

CH₃COCH₃^-

acetone anion

²A^'

C_s

1364

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1365

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1366

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1367

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1368

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1369

C₃H₇OH

1-Propanol

¹A^'

C_s

1370

C₃H₇OH

1-Propanol

1371

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1372

Li₂F₂

Lithium fluoride dimer

1373

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1374

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1375

FNO₂

Nitryl fluoride

¹A₁

C_2v

1376

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1377

ClONO

chlorine nitrite

¹A^'

CS cis

1378

BrONO

Bromine nitrite

¹A^'

CS trans

1379

CF₂O

Carbonic difluoride

¹A₁

C_2v

1380

CF₂O⁺

Carbonic difluoride cation

1381

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1382

Cl₂CS

Thiophosgene

¹A₁

C_2v

1383

COBr₂

Carbonic dibromide

¹A₁

C_2v

1384

BF₃

Borane, trifluoro-

¹A^'

D_3h

1385

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1386

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1387

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1388

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1389

BF₃⁺

boron trifluoride cation

1390

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1391

BClF₂

Chlorodifluoroborane

1392

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1393

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1394

BCl₃⁺

Boron Trichloride cation

1395

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1396

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1397

BBr₃

Boron tribromide

¹A₁^'

D_3h

1398

ClO₃^-

chlorate anion

¹A₁

C_3v

1399

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1400

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1401

CF₂Cl

difluorochloromethyl radical

1402

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1403

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1404

CFCl₂

dichlorofluoromethyl radical

1405

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1406

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1407

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1408

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1409

CBr₃

tribromomethyl radical

1410

FOOF

Perfluoroperoxide

¹A

C₂

1411

ClO₂F

Chloryl fluoride

¹A^'

C_s

1412

F₂SO

Thionyl Fluoride

¹A^'

C_s

1413

ClOOCl

Dichlorine dioxide

¹A

C₂

1414

FSSF

Difluorodisulfane

¹A

C₂

1415

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1416

SOCl₂

thionyl chloride

¹A^'

C_s

1417

SSCl₂

Thiothionyl chloride

1418

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1419

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1420

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1421

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1422

NCl₃

nitrogen trichloride

¹A₁

C_3v

1423

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1424

SbF₃

Antimony Trifluoride

1425

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1426

SbCl₃

Antimony Trichloride

1427

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1428

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1429

NI₃

Nitrogen triiodide

1430

PI₃

Phosphorus triiodide

1431

ClSSCl

Disulfur dichloride

¹A

C₂

1432

SF₃

Sulfur trifluoride

²A^'

C_s

1433

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1434

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1435

BrF₃

Bromine trifluoride

¹A₁

C_2v

1436

IF₃

iodone trifluoride

1437

HClO₃

Chloric Acid

¹A^'

C_s

1438

HClO₃

Chloric Acid

¹A

C₁

1439

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1440

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1441

SiHF₃

trifluorosilane

1442

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1443

CDCl₃

trichloromethane-d

¹A₁

C_3v

1444

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1445

CHFClBr

fluorochlorobromomethane

¹A

C₁

1446

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1447

CHF₂I

difluoroiodomethane

1448

CHBr₂F

dibromofluoromethane

1449

CHFClI

fluorochloroiodomethane

1450

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1451

CHBr₃

bromoform

¹A₁

C_3v

1452

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1453

AsF₃H⁺

Arsenic trifluoride, protonated

1454

C₂H₂F₂

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

¹A_g

C_2h

1455

C₂H₂F₂

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

¹A₁

C_2v

1456

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1457

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1458

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1459

CHBrCHBr

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

1460

CHBrCHBr

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

1461

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1462

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1463

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1464

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1465

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1466

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1467

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1468

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1469

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1470

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1471

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1472

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1473

CH₂CHCH₂F

Allyl Fluoride

1474

CH₂CHCH₂F

Allyl Fluoride

1475

CH₃CHCHF

trans-1-Fluoro-1-propene

1476

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1477

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1478

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1479

CH₂FCH₂OH

2-fluoroethanol

1480

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1481

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1482

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1483

CH₂FCH₂CH₃

1-Fluoropropane

1484

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1485

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1486

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1487

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1488

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1489

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1490

B₅H₉

pentaborane9

1491

C₅H₄

pentatetraene

1492

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1493

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1494

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1495

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1496

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1497

C₅H₆

Propellane

¹A₁

D_3h

1498

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1499

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1500

C₅H₈

1,4-Pentadiene

¹A

C₂

1501

C₅H₈

1-pentyne

¹A^'

C_s

1502

C₅H₈

Bicyclo[1.1.1]pentane

1503

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1504

C₅H₈

Cyclopentene

¹A^'

C_s

1505

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1506

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1507

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1508

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1509

C₃H₂N₂

Malononitrile

¹A₁

C_s

1510

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1511

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1512

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1513

C₄H₄N

pyrrolide radical

²A₂

C_2v

1514

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1515

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1516

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1517

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1518

C₄H₅N

Pyrrole

¹A₁

C_2v

1519

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1520

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1521

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1522

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1523

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1524

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1525

C₄H₉N

Pyrrolidine

¹A^'

C_s

1526

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1527

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1528

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1529

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1530

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1531

B₂O₃

diboron trioxide

1532

B₂O₃

diboron trioxide

1533

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1534

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1535

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1536

PO₄^---

phosphate

¹A₁

T_d

1537

SO₄^--

sulfate

¹A₁

T_d

1538

HOONO₂

peroxy nitric acid

¹A

C₁

1539

HSO₄^-

bisulfate anion

¹A^'

C_s

1540

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1541

CHOCOOH

oxo acetic acid

¹A^'

C_s

1542

CHOOCHO

diformyl ether

1543

H₂SeO₄

Selenic acid

¹A

C₂

1544

C₃H₃NO

Isoxazole

¹A^'

C_s

1545

C₃H₃NO

Oxazole

¹A^'

C_s

1546

C₃H₃NS

Thiazole

1547

H₃PO₄

Phosphoric Acid

¹A

C₃

1548

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1549

C₄H₄Se

selenophene

1550

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1551

C₃H₄O₂

propanedial

¹A

C₁

1552

C₃H₄O₂

propenalol

¹A^'

C_s

1553

HOCHCCHOH

allenediol

¹A

C₂

1554

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1555

C₂H₄O₃

trioxolane124

¹A

C₂

1556

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1557

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1558

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1559

H₂NCH₂COOH

Glycine

¹A^'

C_s

1560

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1561

C₄H₆O

cis-2-butenal

¹A

C_s

1562

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1563

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1564

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1565

CH₂CHSCHCH₂

Divinyl sulfide

1566

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1567

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1568

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1569

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1570

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1571

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1572

C₃H₇NO

dimethylformamide

¹A^'

C_s

1573

C₄H₈O

Cyclobutanol

¹A^'

C₁

1574

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1575

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1576

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1577

C₄H₁₀O

1-Butanol

¹A^'

C_s

1578

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1579

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1580

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1581

C₄H₉SH

1-Butanethiol

1582

ClONO₂

Chlorine nitrate

¹A^'

C_s

1583

BrONO₂

Bromine nitrate

¹A^'

C_s

1584

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1585

ClO₄^-

perchlorate anion

¹A₁

T_d

1586

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1587

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1588

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1589

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1590

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1591

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1592

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1593

CBrCl₂F

bromodichlorofluoromethane

1594

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1595

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1596

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1597

CBr₂ClF

dibromochlorofluoromethane

1598

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1599

CCl₃I

trichloroiodomethane

1600

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1601

CFClBrI

fluorochlorobromoiodomethane

1602

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1603

CF₂I₂

difluorodiiodomethane

1604

CBr₄

Carbon tetrabromide

¹A₁

T_d

1605

CCl₂I₂

dichlorodiiodomethane

1606

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1607

CI₄

tetraiodomethane

1608

SiI₄

silicon tetraiodide

1609

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1610

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1611

SeF₄

Selenium tetrafluoride

1612

SCl₄

Sulfur tetrachloride

1613

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1614

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1615

HClO₄

perchloric acid

¹A

C_s

1616

CF₃OH

trifluoromethanol

¹A^'

C_s

1617

CH₂ClCCCl

1,3-dichloropropyne

1618

CHCl₂CCH

3,3-dichloropropyne

1619

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1620

CHCl₂CHO

dichloroacetaldehyde

1621

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1622

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1623

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1624

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1625

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1626

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1627

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1628

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1629

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1630

CH₂FCH₂CH₂F

1,3-difluoropropane

1631

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1632

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1633

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1634

XeF₄

Xenon tetrafluoride

1635

C₂H₂N₂O

Furazan

1636

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1637

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1638

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1639

C₆H₄

Benzyne

¹A₁

C_2v

1640

C₆H₅^-

phenyl anion

¹A₁

C_2v

1641

C₆H₆

Prismane

1642

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1643

C₆H₆

Benzvalene

¹A₁

C_2v

1644

C₆H₆

Dewar Benzene

1645

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1646

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1647

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1648

C₆H₈

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

¹A^'

C_2h

1649

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1650

C₆H₈

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

¹A_g

D_2h

1651

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1652

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1653

C₆H₁₀

cyclohexene

¹A

C₂

1654

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1655

C₆H₁₂

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

¹A^'

C_s

1656

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1657

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1658

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1659

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1660

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1661

C₆H₁₂

Cyclohexane

¹A

twist boat

1662

C₆H₁₂

hex-1-ene

¹A^'

C_s

1663

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1664

N₃P₃

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

1665

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1666

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1667

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1668

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1669

B₃N₃H₆

borazine

¹A₁^'

D_3h

1670

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1671

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1672

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1673

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1674

C₂O₄^--

oxalate anion

¹A_g

D_2h

1675

C₂O₄^--

oxalate anion

¹A₁

D_2d

1676

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1677

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1678

C₃H₂O₃

vinylene carbonate

1679

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1680

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1681

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1682

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1683

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1684

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1685

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1686

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1687

C₅H₆O

2H-Pyran

1688

C₅H₆O

2-methylfuran

¹A^'

C_s

1689

C₅H₆O

3-Methylfuran

¹A^'

C_s

1690

C₅H₆O

Pentadienal

1691

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1692

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1693

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1694

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1695

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1696

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1697

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1698

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1699

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1700

C₃H₇ONO

Propyl nitrite

¹A

C₁

1701

C₅H₈O

Cyclopentanone

¹A

C₂

1702

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1703

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1704

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1705

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1706

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1707

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1708

C₅H₁₀O

Pentanal

¹A^'

C₁

1709

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1710

C₄F₂

difluorobutadiyne

1711

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1712

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1713

C₂ClF₃

Ethene, chlorotrifluoro-

1714

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1715

CFClCClF

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

¹A_G

C_2h

1716

CFClCFCl

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

¹A₁

C_2v

1717

C₂Br₄

tetrabromoethene

1718

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1719

SiF₅^-

silicon pentafluoride anion

1720

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1721

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1722

SF₅

Sulfur pentafluoride

²A₁

C_4v

1723

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1724

BrF₅

bromine pentafluoride

¹A₁

C_4v

1725

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1726

IF₅

pentafluoroiodine

1727

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1728

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1729

CHFClCHClF

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

¹A_G

C_i

1730

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1731

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1732

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1733

CHFClCHFCl

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

¹A

C₂

1734

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1735

CHCl₂CHCl₂

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

1736

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1737

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1738

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1739

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1740

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1741

C₄H₈O₂

Butanoic acid

¹A

C₁

1742

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1743

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1744

C₆H₅CH₃

toluene

¹A^'

C_s

1745

C₇H₈

Norbornadiene

¹A₁

C_2v

1746

C₇H₁₂

Norbornane

¹A₁

C_2v

1747

C₇H₁₄

cycloheptane

¹A

C₂

1748

C₇H₁₆

2-methylhexane

¹A

C₁

1749

C₇H₁₆

heptane

¹A₁

C_2v

1750

CH(CN)₃

tricyanomethane

1751

HN=C=C(CN)₂

Dicyanoketenimine

1752

C₆H₁₃N

cyclohexanamine

¹A

C₁

1753

C₆H₁₅N

triethylamine

¹A

C₃

1754

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1755

C₅H₄O₂

furfural

¹A^'

OCCO cis

1756

C₅H₄O₂

furfural

¹A^'

OCCO trans

1757

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1758

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1759

C₅H₈O₂

Acetylacetone

¹A

C₂

1760

C₇H₁₀

Norbornene

1761

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1762

C₆H₁₂O

Oxepane

1763

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1764

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1765

F₂CCCF₂

tetrafluoroallene

1766

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1767

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1768

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1769

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1770

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1771

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1772

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1773

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1774

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1775

C₈H₆

Calicene

¹A₁

C_2v

1776

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1777

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1778

C₈H₆

Pentalene

¹A_g

C_2h

1779

C₈H₈

cubane

¹A_1G

O_h

1780

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1781

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1782

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1783

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1784

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1785

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1786

S₄N₄

Tetrasulfur tetranitride

1787

S₈

Octasulfur

¹A₁

D_4d

1788

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1789

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1790

C₅H₉NO₂

Proline

¹A

C₁

1791

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1792

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1793

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1794

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1795

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1796

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1797

CF₂ClCF₂Cl

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

¹A_g

C_2h

1798

CF₂ClCFCl₂

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

¹A

C₁

1799

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1800

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1801

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1802

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1803

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1804

C₆H₄Cl₂

1,4-dichlorobenzene

1805

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1806

C₉H₈

Indene

¹A^'

C_s

1807

C₉H₈

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

¹A₁

D_2d

1808

C₉H₂₀

Nonane

¹A₁

C_2v

1809

C(CN)₄

tetracyanomethane

¹A₁

T_d

1810

C₅H₄N₄

purine

¹A

C_s

1811

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1812

C₆H₅COOH

benzoic acid

¹A^'

C_s

1813

CH₃COC₆H₅

acetophenone

¹A

C₁

1814

C₃Cl₃N₃

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

¹A₁^'

D_3h

1815

C₃F₆

hexafluoropropene

1816

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1817

C₈H₁₈O

1-Octanol

1818

C₁₀H₈

Azulene

¹A₁

C_2v

1819

C₁₀H₈

naphthalene

¹A_g

D_2h

1820

C₁₀H₁₀

bullvalene

1821

C₁₀H₁₆

adamantane

¹A₁

T_d

1822

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1823

C₁₀H₂₂

Decane

¹A_G

C_2h

1824

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1825

C₄F₆

perfluorobutadiene

¹A

C₂

1826

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1827

C₃F₈

perfluoropropane

¹A₁

C_2v

1828

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1829

C₁₂H₈

biphenylene

¹A_g

D_2h

1830

C₁₂H₁₀

Heptalene

¹A

C₂

1831

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1832

S₂F₁₀

disulphur decafluoride

1833

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1834

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1835

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1836

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	HeH	Helium hydride	heh
6	Ca	Calcium atom	ca
7	Zn^-	Zinc atom anion	zn-
8	Zn⁺	Zinc atom cation	zn+
9	Ti^-	Titanium atom anion	ti-
10	Ti⁺	Titanium atom cation	ti+
11	Cr	Chromium atom	cr
12	Mn	Manganese atom	mn
13	I^-	Iodine atom anion	iodine-
14	I⁺	Iodine atom cation	iodine+
15	HI⁺	Hydrogen iodide cation	hi+
16	H₂I⁺	Iodonium	h2i+
17	Fe	Iron atom	fe
18	Co	Cobalt atom	cobalt
19	Ni	Nickel atom	ni
20	Cu₂	Copper diatomic	cu2
21	Al₂	Aluminum diatomic	al2
22	CH₃SiH₃	methyl silane	ch3sih3
23	CP	Carbon monophosphide	cp
24	SiN	Silicon nitride	sin
25	TiN	Titanium mononitride	tin
26	SbN	Antimony nitride	sbn
27	HCP	Phosphaethyne	hcp
28	HPO	Hydrogen phosphorus oxide	hpo
29	P₂H₄	Diphosphine	p2h4
30	CH₃PH₂	Methyl phosphine	ch3ph2
31	LiO^-	lithium oxide anion	lio-
32	NaO^-	sodium oxide anion	nao-
33	KO	Potassium monoxide	ko
34	CuO	Copper Monoxide	cuo
35	BeS	beryllium sulfide	bes
36	MgO	magnesium oxide	mgo
37	MgO^-	magnesium oxide anion	mgo-
38	MgS	magnesium sulfide	mgs
39	AlO	Aluminum monoxide	alo
40	BS	boron sulfide	bs
41	AlS	Aluminum sulfide	als
42	NaOH	sodium hydroxide	naoh
43	MgOH	magnesium hydroxide	mgoh
44	CaOH	Calcium monohydroxide	caoh
45	CH₃O	Methoxy radical	ch3o
46	CH₃S	thiomethoxy	ch3s
47	H₂ONH₃	Water Ammonia Dimer	h2onh3
48	NaBr	Sodium Bromide	nabr
49	KI	Potassium Iodide	ki
50	BeF	Beryllium monofluoride	bef
51	BeCl	beryllium monochloride	becl
52	MgF	Magnesium monofluoride	mgf
53	CaF	Calcium monofluoride	caf
54	MgCl	magnesium monochloride	mgcl
55	CaCl	calcium monochloride	cacl
56	ZnF^-	Zinc monofluoride anion	znf-
57	ZnF⁺	Zinc monofluoride cation	znf+
58	BCl	boron monochloride	bcl
59	CCl	carbon monochloride	ccl
60	NF	nitrogen fluoride	nf
61	PF	phosphorus monofluoride	pf
62	PCl	phosphorus chloride	pcl
63	SbF	Antimony monofluoride	sbf
64	SbCl	Antimony monochloride	sbcl
65	IO	Iodine monoxide	io
66	DOCl	Hypochlorous acid-d	docl
67	FHF	Hydrogen difluoride	fhf
68	H₂F₂	Hydrogen fluoride dimer	h2f2
69	Ne₂	Neon diatomic	ne2
70	C₃H₃	Propargyl radical	propargyl
71	CuCN	Copper cyanide	cucn
72	HCNN	diazomethyl radical	hcnn
73	CH₂NN	diazomethane	ch2nn
74	C₂H₅N	Aziridine	c2h5n
75	NH₂BHNH₂	diaminoborane	nh2bhnh2
76	CH₃NHCH₃	Dimethylamine	ch3nhch3
77	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
78	BO₂	Boron dioxide	bo2
79	SiO₂	silicon dioxide	sio2
80	O₃⁺	Ozone cation	o3+
81	CS₂H⁺	Carbon disulfide, protonated	cs2h+
82	HNNO	nitrosoazane	hnno
83	HNO₂⁺	nitrous acid cation	hno2+
84	HCCOH	ethynol	hccoh
85	CH₃CO^-	Acetyl anion	ch3co-
86	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
87	H₂OH₂CO	water formaldehyde dimer	h2oh2co
88	CH₃CH₂O	Ethoxy radical	ethoxy
89	CH₃OCH₃	Dimethyl ether	meome
90	CH₃OHH₂O	methanol water dimer	ch3ohh2o
91	H₂OCH₃OH	water methanol dimer	h2och3oh
92	FCN	Cyanogen fluoride	fcn
93	ClCN	chlorocyanogen	clcn
94	ZnCl₂	Zinc dichloride	zncl2
95	CaF₂	Calcium difluoride	caf2
96	SiCl₂	Dichlorosilylene	sicl2
97	FOO	Dioxygen monofluoride radical	foo
98	ClOO	chloroperoxy radical	cloo
99	ClOO⁺	chloroperoxy cation	cloo+
100	ClS₂	Sulfur chloride	cls2
101	NF₂	Difluoroamino radical	nf2
102	F₂O	Difluorine monoxide	f2o
103	Cl₂O	Dichlorine monoxide	cl2o
104	BHF₂	Difluoroborane	bhf2
105	BHCl₂	Borane, dichloro-	bhcl2
106	CH₂CHF⁺	fluoroethene cation	ch2chf+
107	C₂H₃Cl	Ethene, chloro-	ch2chcl
108	C₂H₃Br	vinyl bromide	c2h3br
109	C₂H₅F	fluoroethane	c2h5f
110	CH₃CH₂Cl	Ethyl chloride	c2h5cl
111	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
112	C₂H₅I	Ethyl iodide	c2h5i
113	C₄H₆	Cyclobutene	c822355
114	C₄H₆	Methylenecyclopropane	c6142730
115	CH₂CCHCH₃	1,2-Butadiene	butad12
116	CH₃CCCH₃	2-Butyne	c503173
117	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
118	B(CH₃)₃	trimethylborane	bme3
119	Al(CH₃)₃	trimethyl aluminum	tma
120	C(CH₃)₃	Tert-butyl radical	tbutyl
121	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
122	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
123	CH₃CH(CH₃)CH₃	Isobutane	isobutane
124	SiH(CH₃)₃	trimethylsilane	trimsi
125	C₂N₂⁺	Cyanogen cation	c2n2+
126	P₄	Phosphorus tetramer	p4
127	C₃H₃N	acrylonitrile	ch2chcn
128	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
129	C₃H₇N	Cyclopropylamine	cpram
130	C₃H₇N	Azetidine	azet
131	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
132	N(CH₃)₃	Trimethylamine	trimeam
133	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
134	Li₂O₂	dilithium dioxide	li2o2
135	B₂O₂	Diboron dioxide	b2o2
136	NO₃	Nitrogen trioxide	no3
137	C₂H₂CO	cyclopropenone	c2h2co
138	HCCCHO	2-propynal	hcccho
139	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
140	H₂CS₃	thiocarbonic acid	h2cs3
141	C₂H₃NO	Nitrosoethylene	c2h3no
142	CH₃ONO	Methyl nitrite	ch3ono
143	C₃H₄O	2-Propyn-1-ol	c107197
144	C₃H₄O	Cyclopropanone	cpone
145	C₃H₄O	Methylketene	c6004440
146	NH₂CONH₂⁺	Urea cation	urea+
147	NH₂CSNH₂	Thiourea	thiourea
148	CH₃COOH	Acetic acid	ch3cooh
149	CH₃OCHO	methyl formate	ch3ocho
150	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
151	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
152	HCOOHH₂O	Formic acid water dimer	hcoohh2o
153	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
154	CH₃CONH₂	Acetamide	acetamide
155	C₃H₆O	Propylene oxide	prox
156	CH₃COCH₃	Acetone	acetone
157	C₃H₆S	Thietane	thietane
158	C₃H₆S	Thiirane, methyl-	methiirane
159	C₂H₆O₂	1,2-Ethanediol	ethdiol
160	CH₃SOCH₃	Dimethyl sulfoxide	dmso
161	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
162	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
163	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
164	C₃H₇SH	1-Propanethiol	prsh
165	CH₃CHSHCH₃	2-Propanethiol	isoprsh
166	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
167	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
168	Na₂F₂	Sodium Fluoride Dimer	na2f2
169	Na₂Cl₂	Disodium dichloride	na2cl2
170	C₂F₂	difluoroacetylene	c2f2
171	ClNO₂	Nitryl chloride	clno2
172	N₂F₂	(Z)-Difluorodiazene	n2f2_z
173	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
174	CCl₂O	Phosgene	cl2co
175	AlF₂Cl	Aluminum chloride difluoride	alclf2
176	AlFCl₂	Aluminum dichloride fluoride	alcl2f
177	AlCl₃	Aluminum trichloride	alcl3
178	AlBr₃	Aluminum Bromide	albr3
179	ClO₃	Chlorine trioxide	clo3
180	BrO₃^-	Bromate anion	bro3-
181	CF₃	Trifluoromethyl radical	cf3
182	CCl₃	Trichloromethyl radical	ccl3
183	SeOCl₂	selenium oxychloride	seocl2
184	PF₃	Phosphorus trifluoride	pf3
185	PCl₃	Phosphorus trichloride	pcl3
186	AsBr₃	Arsenic tribromide	asbr3
187	CHCl₃	Chloroform	chcl3
188	SiHCl₃	Trichlorosilane	sihcl3
189	CHCl₂I	dichloroiodomethane	chcl2i
190	CHI₃	Iodoform	chi3
191	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
192	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
193	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
194	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
195	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
196	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
197	CH₃COF	Acetyl fluoride	ch3cof
198	CH₃COCl	Acetyl Chloride	ch3cocl
199	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
200	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
201	CH₂CFCH₃	2-fluoropropene	2fpro
202	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
203	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
204	C₅H₆	3-Penten-1-yne, (E)-	c2004695
205	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
206	C₅H₇	1,3-pentadienyl radical	pdyl
207	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
208	C₅H₈	1,2-Pentadiene	c591957
209	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
210	C₅H₈	1,3-Pentadiene, (E)-	c2004708
211	C₅H₈	2,3-Pentadiene	c591968
212	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
213	C₅H₁₀	1-Butene, 2-methyl-	c563462
214	C₅H₁₀	2-Butene, 2-methyl-	c513359
215	C₅H₁₀	2-Pentene, (E)-	c646048
216	C₅H₁₀	2-Pentene, (Z)-	c627203
217	C₅H₁₀	Cyclopentane	c287923
218	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
219	C₅H₁₂	Butane, 2-methyl-	buta2
220	C₅H₁₂	Pentane	pentane
221	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
222	N₂O₃	Dinitrogen trioxide	n2o3
223	C₂H₃N₃	1H-1,2,4-Triazole	c288880
224	C₃H₄N₂	1H-Pyrazole	1hpyraz
225	C₄H₅N	(E)-2-Butenenitrile	c627269
226	C₄H₅N	(Z)-2-Butenenitrile	c1190767
227	C₄H₅N	2H-pyrrole	pyrrole2
228	C₄H₅N	3H-pyrrole	pyrrole3
229	C₄H₅N	Cyclopropanecarbonitrile	c5500210
230	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
231	C₃H₆N₂	3-Aminopropionitrile	c151188
232	C₅H₈	Spiropentane	c157404
233	C₄H₉N	Cyclobutylamine	cbam
234	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
235	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
236	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
237	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
238	CaCO₃	Calcium Carbonate	caco3
239	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
240	H₂SO₄	Sulfuric acid	h2so4
241	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
242	CH₃NO₃	Methyl nitrate	ch3no3
243	C₄H₄O	Furan	furan
244	C₄H₄O⁺	Furan cation	furan+
245	C₄H₄S	Thiophene	furans
246	C₃H₄O₂	β–Propiolactone	beta
247	C₃H₄O₂	2-Propenoic acid	propenoic2
248	CH₂CHCONH₂	Acrylamide	c79061
249	CH₅N₃S	Hydrazinecarbothioamide	c79196
250	C₄H₆O	Furan, 2,3-dihydro-	furan23h
251	CHOCHCHCH₃	2-Butenal	butenal2
252	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
253	C₂H₆N₂O	Urea, methyl-	c598505
254	C₃H₇NO	Propanamide	propanam
255	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
256	C₄H₈O	Furan, tetrahydro-	thf
257	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
258	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
259	CHOCH₂CH₂CH₃	Butanal	butanal
260	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
261	C₃H₈O₂	Methane, dimethoxy-	c109875
262	C₃H₈O₂	Propylene glycol	c57556
263	C₃H₈S₂	1,3-Propanedithiol	c109808
264	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
265	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
266	C₄H₁₀O	Ethoxy ethane	etoet
267	C₄H₁₀O	Propane, 2-methoxy-	c598538
268	C₄H₁₀O⁺	1-Butanol cation	butanol1+
269	C₂H₅SC₂H₅	Diethyl sulfide	etset
270	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
271	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
272	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
273	FNO₃	Fluorine nitrate	fno3
274	ClFO₃	Perchloryl fluoride	clfo3
275	SO₂Cl₂	Sulfuryl chloride	so2cl2
276	F₃NO	Nitrogen trifluoride oxide	f3no
277	F₃PO	Phosphoryl fluoride	pf3o
278	Cl₃PO	Phosphoryl chloride	pcl3o
279	CF₄	Carbon tetrafluoride	cf4
280	SiF₄	Silicon tetrafluoride	sif4
281	CFCl₃	Trichloromonofluoromethane	cfcl3
282	GeF₄	Germanium tetrafluoride	gef4
283	CCl₄	Carbon tetrachloride	ccl4
284	CCl₄⁺	Carbon tetrachloride cation	ccl4+
285	SiCl₄	Silane, tetrachloro-	sicl4
286	CF₃I	trifluoroiodomethane	cf3i
287	CBr₃I	tribromoiododmethane	cbr3i
288	GeBr₄	Germanium tetrabromide	gebr4
289	CHClCCl₂	Trichloroethylene	chclccl2
290	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
291	HSO₃F	Fluorosulfonic acid	hso3f
292	CHClCCHCl	1,3-dichloroallene	chclcchcl
293	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
294	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
295	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
296	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
297	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
298	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
299	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
300	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
301	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
302	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
303	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
304	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
305	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
306	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
307	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
308	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
309	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
310	C₄H₉F	1-fluorobutane	butaf1
311	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
312	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
313	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
314	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
315	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
316	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
317	C₆H₅	phenyl	phenyl
318	C₆H₆	2,4-Hexadiyne	hexadiyne
319	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
320	C₆H₆	Benzene	benzene
321	C₆H₆⁺	Benzene cation	c6h6+
322	C₆H₈	(E)-hexa-1,3,5-triene	c821078
323	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
324	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
325	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
326	C₆H₈	3-Methylenecyclopentene	c930267
327	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
328	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
329	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
330	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
331	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
332	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
333	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
334	C₆H₁₀	1-Hexyne	hexyne1
335	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
336	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
337	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
338	C₆H₁₀	2-Hexyne	c764352
339	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
340	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
341	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
342	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
343	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
344	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
345	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
346	C₆H₁₂	3-methylenepentane	c760214
347	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
348	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
349	C₆H₁₂	Cyclopentane, methyl-	c96377
350	C₆H₁₂	Ethylcyclobutane	c4806615
351	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
352	C₆H₁₄	Hexane	hexane
353	C₆H₁₄	Pentane, 2-methyl-	penta2
354	C₆H₁₄	Pentane, 3-methyl-	penta3
355	C₄N₂	2-Butynedinitrile	c4n2
356	C₃H₃N₃	1,3,5-Triazine	triazine135
357	CH₃N₅	5-Aminotetrazole	c4418615
358	C₄H₄N₂	1,3-Diazine	diazine13
359	C₄H₄N₂	Pyridazine	pyridazine
360	C₄H₄N₂	Succinonitrile	c110612
361	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
362	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
363	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
364	C₅H₅N	E-2,4-pentadienenitrile	bdcn
365	C₅H₅N	Pyridine	pyridine
366	C₆H₆	Fulvene	fulvene
367	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
368	C₅H₇N	(E)-2-Pentenenitrile	c26294984
369	C₅H₇N	(E)-3-Pentenenitrile	c16529661
370	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
371	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
372	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
373	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
374	C₅H₉N	Pentanenitrile	c110598
375	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
376	C₅H₁₁N	Cyclopentanamine	cypentam
377	C₅H₁₁N	Piperidine	piper
378	C₄H₁₂N₂	1,2-Butanediamine	c4426486
379	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
380	Li₂CO₃	Lithium Carbonate	li2co3
381	C₄H₄O₂	2(5H)-Furanone	furanone
382	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
383	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
384	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
385	C₂H₄O₄	Formic acid dimer	fadimer
386	C₄H₅NO	3-Methylisoxazole	isox3m
387	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
388	C₄H₅NS	4-Methylthiazole	c693958
389	C₅H₆S	Thiophene, 2-methyl-	c554143
390	C₅H₆S	Thiophene, 3-methyl-	c616444
391	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
392	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
393	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
394	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
395	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
396	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
397	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
398	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
399	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
400	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
401	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
402	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
403	C₄H₇NO	Methacrylamide	c79390
404	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
405	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
406	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
407	CH₃CH(NH₂)COOH	Alanine	alanine
408	CH₃NHCH₂COOH	Sarcosine	sarcosine
409	NH₂CH₂CH₂COOH	β–alanine	betaalanine
410	NH₂COOC₂H₅	Urethane	urethane
411	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
412	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
413	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
414	NH₂CONHC₂H₅	Urea, ethyl-	c625525
415	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
416	C₄H₈O₂	1,4-Dioxane	dioxan14
417	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
418	C₄H₈OS	s-Ethyl thioacetate	c625605
419	C₃H₈O₃	1,2,3-Propanetriol	glycerin
420	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
421	C₄H₉NO	Butanamide	c541355
422	C₄H₉NO	Propanamide, 2-methyl-	c563837
423	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
424	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
425	C₅H₁₀O	2-Pentanone	mpk
426	C₅H₁₀O	Cyclopentanol	c96413
427	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
428	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
429	C₅H₁₀S	Cyclopentanethiol	c1679078
430	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
431	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
432	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
433	C₄H₁₀O₂	1,3-Butanediol	budiol13
434	C₄H₁₀O₂	1,4-Butanediol	budiol14
435	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
436	C₄H₁₀OS	Diethyl sulfoxide	c70291
437	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
438	C₄H₁₁NO	Diethylhydroxylamine	c3710847
439	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
440	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
441	C₅H₁₂O	1-Pentanol	pentanol1
442	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
443	C₅H₁₂O	2-Pentanol	peol2
444	C₅H₁₂O	3-Pentanol	pentan3ol
445	C₅H₁₂O	Butane, 1-methoxy-	meobu
446	C₅H₁₂O	Propane, 1-ethoxy-	proet
447	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
448	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
449	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
450	C₅H₁₂S	1-Pentanethiol	c110667
451	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
452	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
453	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
454	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
455	C₅H₁₂S	Ethyl propyl sulfide	c4110503
456	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
457	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
458	CF₃CN	Acetonitrile, trifluoro-	cf3cn
459	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
460	B₂F₄	Diboron tetrafluoride	b2f4
461	C₂F₄	Tetrafluoroethylene	c2f4
462	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
463	C₂FCl₃	fluorotrichloroethene	c2fcl3
464	C₂Cl₄	Tetrachloroethylene	c2cl4
465	PF₅	Phosphorus pentafluoride	pf5
466	PCl₅	Phosphorus pentachloride	pcl5
467	SbCl₅	Antimony pentachloride	sbcl5
468	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
469	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
470	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
471	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
472	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
473	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
474	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
475	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
476	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
477	C₆H₅CH₂	benzyl radical	benzyl
478	C₇H₈	cycloheptatriene	cht
479	C₇H₈	Quadricyclane	qucy
480	C₇H₁₆	3-methylhexane	hex3m
481	C₆H₇N	2-Methylpyridine	mp
482	C₆H₅NH₂	aniline	aniline
483	N₂O₅	Dinitrogen pentoxide	n2o5
484	C₄H₂O₃	Maleic Anhydride	malan
485	C₅H₅NO	2(1H)-Pyridinone	c72762006
486	C₅H₅NO	2(3H)-Pyridinone	c9000048
487	C₅H₅NO	2(5H)-Pyridinone	c9000037
488	C₅H₅NO	2-Pyridinol	c109104
489	C₅H₅NO	3(2H)-Pyridinone	c9000004
490	C₅H₅NO	3(4H)-Pyridinone	c9000026
491	C₅H₅NO	3(6H)-Pyridinone	c9000015
492	C₅H₅NO	3-Pyridinol	c109002
493	C₅H₅NO	4(1H)-Pryidinone	c9000060
494	C₅H₅NO	4(3H)-Pryidinone	c9000059
495	C₅H₅NO	4-Pyridinol	c626642
496	C₆H₅OH	phenol	phenol
497	C₆H₆O	2,4-Cyclohexadienone	c24599573
498	C₆H₅SH	Benzenethiol	phsh
499	C₄H₈O₂S	Sulfolane	sulfolane
500	CH(C₂H₃)₃	trivinyl methane	tvm

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

HeH

Helium hydride

heh

Calcium atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Chromium atom

Manganese atom

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

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

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

Potassium monoxide

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgO^-

magnesium oxide anion

mgo-

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

NaBr

Sodium Bromide

nabr

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

CaF

Calcium monofluoride

caf

MgCl

magnesium monochloride

mgcl

CaCl

calcium monochloride

cacl

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

Iodine monoxide

DOCl

Hypochlorous acid-d

docl

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

Ne₂

Neon diatomic

ne2

C₃H₃

Propargyl radical

propargyl

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂NN

diazomethane

ch2nn

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+

HCCOH

ethynol

hccoh

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃CH₂O

Ethoxy radical

ethoxy

CH₃OCH₃

Dimethyl ether

meome

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

FCN

Cyanogen fluoride

fcn

ClCN

chlorocyanogen

clcn

ZnCl₂

Zinc dichloride

zncl2

CaF₂

Calcium difluoride

caf2

SiCl₂

Dichlorosilylene

sicl2

FOO

Dioxygen monofluoride radical

foo

ClOO

chloroperoxy radical

cloo

ClOO⁺

chloroperoxy cation

cloo+

100

ClS₂

Sulfur chloride

cls2

101

NF₂

Difluoroamino radical

nf2

102

F₂O

Difluorine monoxide

f2o

103

Cl₂O

Dichlorine monoxide

cl2o

104

BHF₂

Difluoroborane

bhf2

105

BHCl₂

Borane, dichloro-

bhcl2

106

CH₂CHF⁺

fluoroethene cation

ch2chf+

107

C₂H₃Cl

Ethene, chloro-

ch2chcl

108

C₂H₃Br

vinyl bromide

c2h3br

109

C₂H₅F

fluoroethane

c2h5f

110

CH₃CH₂Cl

Ethyl chloride

c2h5cl

111

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

112

C₂H₅I

Ethyl iodide

c2h5i

113

C₄H₆

Cyclobutene

c822355

114

C₄H₆

Methylenecyclopropane

c6142730

115

CH₂CCHCH₃

1,2-Butadiene

butad12

116

CH₃CCCH₃

2-Butyne

c503173

117

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

118

B(CH₃)₃

trimethylborane

bme3

119

Al(CH₃)₃

trimethyl aluminum

tma

120

C(CH₃)₃

Tert-butyl radical

tbutyl

121

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

122

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

123

CH₃CH(CH₃)CH₃

Isobutane

isobutane

124

SiH(CH₃)₃

trimethylsilane

trimsi

125

C₂N₂⁺

Cyanogen cation

c2n2+

126

P₄

Phosphorus tetramer

127

C₃H₃N

acrylonitrile

ch2chcn

128

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

129

C₃H₇N

Cyclopropylamine

cpram

130

C₃H₇N

Azetidine

azet

131

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

132

N(CH₃)₃

Trimethylamine

trimeam

133

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

134

Li₂O₂

dilithium dioxide

li2o2

135

B₂O₂

Diboron dioxide

b2o2

136

NO₃

Nitrogen trioxide

no3

137

C₂H₂CO

cyclopropenone

c2h2co

138

HCCCHO

2-propynal

hcccho

139

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

140

H₂CS₃

thiocarbonic acid

h2cs3

141

C₂H₃NO

Nitrosoethylene

c2h3no

142

CH₃ONO

Methyl nitrite

ch3ono

143

C₃H₄O

2-Propyn-1-ol

c107197

144

C₃H₄O

Cyclopropanone

cpone

145

C₃H₄O

Methylketene

c6004440

146

NH₂CONH₂⁺

Urea cation

urea+

147

NH₂CSNH₂

Thiourea

thiourea

148

CH₃COOH

Acetic acid

ch3cooh

149

CH₃OCHO

methyl formate

ch3ocho

150

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

151

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

152

HCOOHH₂O

Formic acid water dimer

hcoohh2o

153

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

154

CH₃CONH₂

Acetamide

acetamide

155

C₃H₆O

Propylene oxide

prox

156

CH₃COCH₃

Acetone

acetone

157

C₃H₆S

Thietane

thietane

158

C₃H₆S

Thiirane, methyl-

methiirane

159

C₂H₆O₂

1,2-Ethanediol

ethdiol

160

CH₃SOCH₃

Dimethyl sulfoxide

dmso

161

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

162

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

163

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

164

C₃H₇SH

1-Propanethiol

prsh

165

CH₃CHSHCH₃

2-Propanethiol

isoprsh

166

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

167

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

168

Na₂F₂

Sodium Fluoride Dimer

na2f2

169

Na₂Cl₂

Disodium dichloride

na2cl2

170

C₂F₂

difluoroacetylene

c2f2

171

ClNO₂

Nitryl chloride

clno2

172

N₂F₂

(Z)-Difluorodiazene

n2f2_z

173

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

174

CCl₂O

Phosgene

cl2co

175

AlF₂Cl

Aluminum chloride difluoride

alclf2

176

AlFCl₂

Aluminum dichloride fluoride

alcl2f

177

AlCl₃

Aluminum trichloride

alcl3

178

AlBr₃

Aluminum Bromide

albr3

179

ClO₃

Chlorine trioxide

clo3

180

BrO₃^-

Bromate anion

bro3-

181

CF₃

Trifluoromethyl radical

cf3

182

CCl₃

Trichloromethyl radical

ccl3

183

SeOCl₂

selenium oxychloride

seocl2

184

PF₃

Phosphorus trifluoride

pf3

185

PCl₃

Phosphorus trichloride

pcl3

186

AsBr₃

Arsenic tribromide

asbr3

187

CHCl₃

Chloroform

chcl3

188

SiHCl₃

Trichlorosilane

sihcl3

189

CHCl₂I

dichloroiodomethane

chcl2i

190

CHI₃

Iodoform

chi3

191

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

192

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

193

CHClCHCl

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

chclchcle

194

CHClCHCl

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

chclchclz

195

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

196

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

197

CH₃COF

Acetyl fluoride

ch3cof

198

CH₃COCl

Acetyl Chloride

ch3cocl

199

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

200

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

201

CH₂CFCH₃

2-fluoropropene

2fpro

202

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

203

C₅H₆

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

c78808

204

C₅H₆

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

c2004695

205

C₅H₆

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

c1574409

206

C₅H₇

1,3-pentadienyl radical

pdyl

207

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

208

C₅H₈

1,2-Pentadiene

c591957

209

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

210

C₅H₈

1,3-Pentadiene, (E)-

c2004708

211

C₅H₈

2,3-Pentadiene

c591968

212

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

213

C₅H₁₀

1-Butene, 2-methyl-

c563462

214

C₅H₁₀

2-Butene, 2-methyl-

c513359

215

C₅H₁₀

2-Pentene, (E)-

c646048

216

C₅H₁₀

2-Pentene, (Z)-

c627203

217

C₅H₁₀

Cyclopentane

c287923

218

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

219

C₅H₁₂

Butane, 2-methyl-

buta2

220

C₅H₁₂

Pentane

pentane

221

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

222

N₂O₃

Dinitrogen trioxide

n2o3

223

C₂H₃N₃

1H-1,2,4-Triazole

c288880

224

C₃H₄N₂

1H-Pyrazole

1hpyraz

225

C₄H₅N

(E)-2-Butenenitrile

c627269

226

C₄H₅N

(Z)-2-Butenenitrile

c1190767

227

C₄H₅N

2H-pyrrole

pyrrole2

228

C₄H₅N

3H-pyrrole

pyrrole3

229

C₄H₅N

Cyclopropanecarbonitrile

c5500210

230

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

231

C₃H₆N₂

3-Aminopropionitrile

c151188

232

C₅H₈

Spiropentane

c157404

233

C₄H₉N

Cyclobutylamine

cbam

234

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

235

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

236

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

237

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

238

CaCO₃

Calcium Carbonate

caco3

239

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

240

H₂SO₄

Sulfuric acid

h2so4

241

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

242

CH₃NO₃

Methyl nitrate

ch3no3

243

C₄H₄O

Furan

furan

244

C₄H₄O⁺

Furan cation

furan+

245

C₄H₄S

Thiophene

furans

246

C₃H₄O₂

β–Propiolactone

beta

247

C₃H₄O₂

2-Propenoic acid

propenoic2

248

CH₂CHCONH₂

Acrylamide

c79061

249

CH₅N₃S

Hydrazinecarbothioamide

c79196

250

C₄H₆O

Furan, 2,3-dihydro-

furan23h

251

CHOCHCHCH₃

2-Butenal

butenal2

252

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

253

C₂H₆N₂O

Urea, methyl-

c598505

254

C₃H₇NO

Propanamide

propanam

255

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

256

C₄H₈O

Furan, tetrahydro-

thf

257

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

258

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

259

CHOCH₂CH₂CH₃

Butanal

butanal

260

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

261

C₃H₈O₂

Methane, dimethoxy-

c109875

262

C₃H₈O₂

Propylene glycol

c57556

263

C₃H₈S₂

1,3-Propanedithiol

c109808

264

C₄H₁₀O

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

butanol2

265

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

266

C₄H₁₀O

Ethoxy ethane

etoet

267

C₄H₁₀O

Propane, 2-methoxy-

c598538

268

C₄H₁₀O⁺

1-Butanol cation

butanol1+

269

C₂H₅SC₂H₅

Diethyl sulfide

etset

270

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

271

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

272

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

273

FNO₃

Fluorine nitrate

fno3

274

ClFO₃

Perchloryl fluoride

clfo3

275

SO₂Cl₂

Sulfuryl chloride

so2cl2

276

F₃NO

Nitrogen trifluoride oxide

f3no

277

F₃PO

Phosphoryl fluoride

pf3o

278

Cl₃PO

Phosphoryl chloride

pcl3o

279

CF₄

Carbon tetrafluoride

cf4

280

SiF₄

Silicon tetrafluoride

sif4

281

CFCl₃

Trichloromonofluoromethane

cfcl3

282

GeF₄

Germanium tetrafluoride

gef4

283

CCl₄

Carbon tetrachloride

ccl4

284

CCl₄⁺

Carbon tetrachloride cation

ccl4+

285

SiCl₄

Silane, tetrachloro-

sicl4

286

CF₃I

trifluoroiodomethane

cf3i

287

CBr₃I

tribromoiododmethane

cbr3i

288

GeBr₄

Germanium tetrabromide

gebr4

289

CHClCCl₂

Trichloroethylene

chclccl2

290

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

291

HSO₃F

Fluorosulfonic acid

hso3f

292

CHClCCHCl

1,3-dichloroallene

chclcchcl

293

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

294

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

295

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

296

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

297

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

298

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

299

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

300

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

301

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

302

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

303

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

304

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

305

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

306

CH₃CClCHCH₃

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

bute2cl2e

307

CH₃CClCHCH₃

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

bute2cl2z

308

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

309

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

310

C₄H₉F

1-fluorobutane

butaf1

311

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

312

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

313

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

314

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

315

C₆H₄

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

c6h4e

316

C₆H₄

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

c6h4z

317

C₆H₅

phenyl

318

C₆H₆

2,4-Hexadiyne

hexadiyne

319

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

320

C₆H₆

Benzene

benzene

321

C₆H₆⁺

Benzene cation

c6h6+

322

C₆H₈

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

c821078

323

C₆H₈

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

hexatri135

324

C₆H₈

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

hetr234c

325

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

326

C₆H₈

3-Methylenecyclopentene

c930267

327

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

328

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

329

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

330

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

331

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

332

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

333

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

334

C₆H₁₀

1-Hexyne

hexyne1

335

C₆H₁₀

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

hexdi24ee

336

C₆H₁₀

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

hexdi24ez

337

C₆H₁₀

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

hexdi24zz

338

C₆H₁₀

2-Hexyne

c764352

339

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

340

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

341

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

342

C₆H₁₂

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

dmcb12t

343

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

344

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

345

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

346

C₆H₁₂

3-methylenepentane

c760214

347

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

348

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

349

C₆H₁₂

Cyclopentane, methyl-

c96377

350

C₆H₁₂

Ethylcyclobutane

c4806615

351

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

352

C₆H₁₄

Hexane

hexane

353

C₆H₁₄

Pentane, 2-methyl-

penta2

354

C₆H₁₄

Pentane, 3-methyl-

penta3

355

C₄N₂

2-Butynedinitrile

c4n2

356

C₃H₃N₃

1,3,5-Triazine

triazine135

357

CH₃N₅

5-Aminotetrazole

c4418615

358

C₄H₄N₂

1,3-Diazine

diazine13

359

C₄H₄N₂

Pyridazine

pyridazine

360

C₄H₄N₂

Succinonitrile

c110612

361

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

362

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

363

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

364

C₅H₅N

E-2,4-pentadienenitrile

bdcn

365

C₅H₅N

Pyridine

pyridine

366

C₆H₆

Fulvene

fulvene

367

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

368

C₅H₇N

(E)-2-Pentenenitrile

c26294984

369

C₅H₇N

(E)-3-Pentenenitrile

c16529661

370

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

371

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

372

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

373

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

374

C₅H₉N

Pentanenitrile

c110598

375

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

376

C₅H₁₁N

Cyclopentanamine

cypentam

377

C₅H₁₁N

Piperidine

piper

378

C₄H₁₂N₂

1,2-Butanediamine

c4426486

379

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

380

Li₂CO₃

Lithium Carbonate

li2co3

381

C₄H₄O₂

2(5H)-Furanone

furanone

382

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

383

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

384

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

385

C₂H₄O₄

Formic acid dimer

fadimer

386

C₄H₅NO

3-Methylisoxazole

isox3m

387

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

388

C₄H₅NS

4-Methylthiazole

c693958

389

C₅H₆S

Thiophene, 2-methyl-

c554143

390

C₅H₆S

Thiophene, 3-methyl-

c616444

391

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

392

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

393

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

394

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

395

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

396

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

397

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

398

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

399

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

400

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

401

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

402

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

403

C₄H₇NO

Methacrylamide

c79390

404

C₄H₇NO

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

c1120645

405

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

406

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

407

CH₃CH(NH₂)COOH

Alanine

alanine

408

CH₃NHCH₂COOH

Sarcosine

sarcosine

409

NH₂CH₂CH₂COOH

β–alanine

betaalanine

410

NH₂COOC₂H₅

Urethane

urethane

411

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

412

C₅H₈O

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

c1487156

413

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

414

NH₂CONHC₂H₅

Urea, ethyl-

c625525

415

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

416

C₄H₈O₂

1,4-Dioxane

dioxan14

417

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

418

C₄H₈OS

s-Ethyl thioacetate

c625605

419

C₃H₈O₃

1,2,3-Propanetriol

glycerin

420

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

421

C₄H₉NO

Butanamide

c541355

422

C₄H₉NO

Propanamide, 2-methyl-

c563837

423

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

424

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

425

C₅H₁₀O

2-Pentanone

mpk

426

C₅H₁₀O

Cyclopentanol

c96413

427

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

428

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

429

C₅H₁₀S

Cyclopentanethiol

c1679078

430

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

431

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

432

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

433

C₄H₁₀O₂

1,3-Butanediol

budiol13

434

C₄H₁₀O₂

1,4-Butanediol

budiol14

435

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

436

C₄H₁₀OS

Diethyl sulfoxide

c70291

437

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

438

C₄H₁₁NO

Diethylhydroxylamine

c3710847

439

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

440

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

441

C₅H₁₂O

1-Pentanol

pentanol1

442

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

443

C₅H₁₂O

2-Pentanol

peol2

444

C₅H₁₂O

3-Pentanol

pentan3ol

445

C₅H₁₂O

Butane, 1-methoxy-

meobu

446

C₅H₁₂O

Propane, 1-ethoxy-

proet

447

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

448

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

449

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

450

C₅H₁₂S

1-Pentanethiol

c110667

451

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

452

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

453

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

454

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

455

C₅H₁₂S

Ethyl propyl sulfide

c4110503

456

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

457

C₅H₁₂S

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

c6163640

458

CF₃CN

Acetonitrile, trifluoro-

cf3cn

459

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

460

B₂F₄

Diboron tetrafluoride

b2f4

461

C₂F₄

Tetrafluoroethylene

c2f4

462

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

463

C₂FCl₃

fluorotrichloroethene

c2fcl3

464

C₂Cl₄

Tetrachloroethylene

c2cl4

465

PF₅

Phosphorus pentafluoride

pf5

466

PCl₅

Phosphorus pentachloride

pcl5

467

SbCl₅

Antimony pentachloride

sbcl5

468

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

469

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

470

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

471

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

472

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

473

C₄H₈Cl₂

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

c2211678

474

C₄H₈Cl₂

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

c4028562

475

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

476

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

477

C₆H₅CH₂

benzyl radical

benzyl

478

C₇H₈

cycloheptatriene

cht

479

C₇H₈

Quadricyclane

qucy

480

C₇H₁₆

3-methylhexane

hex3m

481

C₆H₇N

2-Methylpyridine

482

C₆H₅NH₂

aniline

483

N₂O₅

Dinitrogen pentoxide

n2o5

484

C₄H₂O₃

Maleic Anhydride

malan

485

C₅H₅NO

2(1H)-Pyridinone

c72762006

486

C₅H₅NO

2(3H)-Pyridinone

c9000048

487

C₅H₅NO

2(5H)-Pyridinone

c9000037

488

C₅H₅NO

2-Pyridinol

c109104

489

C₅H₅NO

3(2H)-Pyridinone

c9000004

490

C₅H₅NO

3(4H)-Pyridinone

c9000026

491

C₅H₅NO

3(6H)-Pyridinone

c9000015

492

C₅H₅NO

3-Pyridinol

c109002

493

C₅H₅NO

4(1H)-Pryidinone

c9000060

494

C₅H₅NO

4(3H)-Pryidinone

c9000059

495

C₅H₅NO

4-Pyridinol

c626642

496

C₆H₅OH

phenol

497

C₆H₆O

2,4-Cyclohexadienone

c24599573

498

C₆H₅SH

Benzenethiol

phsh

499

C₄H₈O₂S

Sulfolane

sulfolane

500

CH(C₂H₃)₃

trivinyl methane

tvm

501

C₆H₁₂O

hexanal

c6h12o

502

CF₃COCl

trifluoroacetyl chloride

cf3cocl

503

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

504

CF₃CHCl₂

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

cf3chcl2

505

CHCl₂CClF₂

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

chcl2cclf2

506

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

507

C₆H₅Cl

chlorobenzene

bzcl

508

C₆H₅Br

bromobenzene

bzbr

509

C₆H₅CHCH₂

Styrene

styrene

510

C₈H₈

cyclooctatetraene

cot

511

C₆H₅CH₂CH₃

Ethylbenzene

etbz

512

CH₃C₆H₄CH₃

meta-xylene

mxylene

513

CH₃C₆H₄CH₃

paraxylene

pxylene

514

C₈H₁₆

cyclooctane

cyclooct

515

C₈H₁₈

Octane

c8h18

516

C₄O₄^--

squarate dianion

c4o4--

517

C₄H₄N₂O₂

Uracil

uracil

518

C₆H₅OCH₃

Anisole

anisole

519

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

520

CF₃CCl₃

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

cf3ccl3

521

C₂F₆

hexafluoroethane

c2f6

522

IF₇

Iodine heptafluoride

if7

523

C₆H₄F₂

metadifluorobenzene

mdfb

524

C₉H₁₂

n-propyl benzene

prbz

525

C₈H₇N

Indole

indole

526

C₆H₅NO₂

Nitrobenzene

c6h5no2

527

Fe(CO)₅

Iron pentacarbonyl

ipc

528

Fe(C₅H₅)₂

ferrocene

fecp2

529

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

530

C₁₂H₈

Acenaphthylene

acenaph

531

C₁₂H₁₀

biphenyl

532

C₆F₆

hexafluorobenzene

c6f6

533

C₁₃H₁₀

Fluorene

fluorene

534

C₁₄H₁₀

Anthracene

anth

535

C₁₄H₁₀

Phenanthrene

phenanthrene

536

C₁₄H₁₄

Bibenzyl

bibenzyl

537

C₁₂H₁₀N₂

azobenzene

538

C₁₈H₁₂

Tetracene

tetracene

539

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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