CCCBDB List of Species with completed calculations

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List of which calculations are completed at HF /6-311+G(3df,2p)

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	HD	Deuterium hydride	¹Σ_g	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	Cu	Copper atom	²S	K_h
18	LiH	Lithium Hydride	¹Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	KH	Potassium hydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	Ca	Calcium atom	¹S	K_h
26	Zn	Zinc atom	¹S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation
32	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
33	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Ga	Gallium atom	²P
41	Ga^-	Gallium atom anion	³P	O_h
42	Ga⁺	Gallium atom cation	¹S
43	BH	Boron monohydride	¹Σ	C_∞v
44	AlH	aluminum monohydride	¹Σ	C_∞v
45	GaH	Gallium monohydride	¹Σ	C_∞v
46	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
47	BH₂	boron dihydride	²A₁	C_2v
48	AlH₂	aluminum dihydride	²A₁	C_2v
49	BH₃	boron trihydride	¹A₁^'	D_3h
50	BH₃⁺	boron trihydride cation	²B₂	C_2v
51	BH₃⁺	boron trihydride cation		C_2v
52	AlH₃	aluminum trihydride	¹A₁^'	D_3h
53	AlH₃^-	aluminum trihydride anion		C_3v
54	BH₄^-	borohydride anion	¹A₁	T_d
55	C	Carbon atom	³P₀	K_h
56	C	Carbon atom	³P₁	K_h
57	C⁺	Carbon atom cation	²P	K_h
58	Si	Silicon atom	³P	K_h
59	Si	Silicon atom	¹S	K_h
60	Si^-	Silicon atom anion	⁴S	K_h
61	Si⁺	Silicon atom cation	²P	K_h
62	Ti	Titanium atom	³F	K_h
63	Ge	Germanium atom	³P	K_h
64	Ge^-	Germanium anion	⁴S	K_h
65	Ge⁺	Germanium cation	²P	K_h
66	CH	Methylidyne	²Π_1/2	C_∞v
67	SiH	Silylidyne	²Π	C_∞v
68	GeH	germylidene	²Π	C_∞v
69	CH₂	Methylene	³B₁	C_2v
70	CH₂^-	methylene anion	²B₁	C_2v
71	SiH₂	silicon dihydride	¹A₁	C_2v
72	GeH₂	germylene	¹A₁	C_2v
73	CH₃	Methyl radical	²A₁	D_3h
74	SiH₃	Silyl radical	²A₁	C_3v
75	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
76	GeH₃	Germyl radical	²A₁	C_3v
77	GeH₃⁺	germyl cation	¹A₁^'	D_3h
78	CH₄	Methane	¹A₁	T_d
79	SiH₂D₂	silane-d2
80	SiH₄	Silane	¹A₁	T_d
81	GeH₄	Germane	¹A₁	T_d
82	SiH₅⁺	Silane, protonated
83	N	Nitrogen atom	⁴S	K_h
84	N⁺	Nitrogen atom cation	³P	K_h
85	P	Phosphorus atom	⁴S	K_h
86	V⁺	Vanadium atom cation	⁵D	K_h
87	As	Arsenic atomic	⁴S	K_h
88	As^-	Arsenic anion	³P	K_h
89	As⁺	Arsenic cation	³P	K_h
90	NH	Imidogen	³Σ^-	C_∞v
91	PH	phosphorus monohydride	³Σ^-	C_∞v
92	AsH	Arsenic monohydride	³Σ	C_∞v
93	ND₂	Amidogen-d2	²B₁	C_2v
94	NH₂	Amino radical	²B₁	C_2v
95	NH₂⁺	Amino cation	³B₁	C_2v
96	NH₂⁺	Amino cation	¹A₁	C_2v
97	PH₂	Phosphino radical	²B₁	C_2v
98	ND₃	Ammonia-d3	¹A₁	C_3v
99	NH₃	Ammonia	¹A₁	C_3v
100	PH₃	Phosphine	¹A₁	C_3v
101	PH₃⁺	Phosphine cation	²A₁	C_3v
102	AsH₃	Arsine	¹A₁	C_3v
103	AsH₃⁺	Arsine cation	²A₁	C_3v
104	AsH₄⁺	Arsonium
105	NH₄	Ammonium radical
106	PH₄	Phosphoranyl radical
107	O	Oxygen atom	³S	K_h
108	O⁺	Oxygen atom cation	⁴S	K_h
109	S	Sulfur atom	³P	K_h
110	S	Sulfur atom
111	Se	Selenium atom	³P	K_h
112	Se^-	Selenium atom anion	²P	K_h
113	Se⁺	Selenium atom cation	⁴S	K_h
114	DO	Hydroxyl-d	²Π	C_∞v
115	OH	Hydroxyl radical	²Π	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	DS	Mercapto-d	²Π	C_∞v
118	HS	Mercapto radical	²Π	C_∞v
119	HS^-	mercapto anion	¹Σ	C_∞v
120	HS⁺	sulfur monohydride cation	³Σ	C_∞v
121	CrH	Chromium hydride	⁶Σ	C_∞v
122	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
123	HSe	Selenium monohydride	²Π	C_∞v
124	HSe^-	selenium monohydride anion	¹Σ	C_∞v
125	HSe⁺	selenium monohydride cation	³Σ	C_∞v
126	D₂O	Deuterium oxide	¹A₁	C_2v
127	H₂O	Water	¹A₁	C_2v
128	H₂O^-	water anion	²A₁	C_2v
129	H₂O^-	water anion	²A^'	C_s
130	H₂O⁺	water cation	²B₁	C_2v
131	HDO	Water-d1	¹A₁	C_2v
132	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
133	H₂S	Hydrogen sulfide	¹A₁	C_2v
134	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
135	H₂Se	Hydrogen selenide	¹A₁	C_2v
136	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
137	H₃S⁺	Sulfonium cation	¹A₁	C_3v
138	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
139	F	Fluorine atom	²P	K_h
140	F⁺	Fluorine atom cation	³S	K_h
141	Cl	Chlorine atom	²P	K_h
142	Cl⁺	Chlorine atom cation	³P	K_h
143	Br	Bromine atom	²P	K_h
144	Br^-	Bromine atom anion	¹S	K_h
145	Br⁺	Bromine atom cation	³P	K_h
146	DF	Hydrofluoric acid-d	¹Σ	C_∞v
147	HF	Hydrogen fluoride	¹Σ	C_∞v
148	HF^-	hydrogen fluoride anion	²Σ	C_∞v
149	HF⁺	hydrogen fluoride cation	²Π	C_∞v
150	DCl	Hydrochloric acid-d	¹Σ	C_∞v
151	HCl	Hydrogen chloride	¹Σ	C_∞v
152	HCl^-	hydrogen chloride anion	²Σ	C_∞v
153	HCl⁺	hydrogen chloride cation	²Π	C_∞v
154	HBr	hydrogen bromide	¹Σ	C_∞v
155	HBr^-	hydrogen bromide anion	²Σ	C_∞v
156	HBr⁺	hydrogen bromide cation	²Π	C_∞v
157	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
158	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
159	Ne	Neon atom	¹S	K_h
160	Ne	Neon atom
161	Ne⁺	Neon atom cation	²P	K_h
162	Ar	Argon atom	¹S	K_h
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	HeLi⁺	Helium Lithium cation
166	ArH⁺	Argon hydride cation	¹Σ	C_∞v
167	KrH⁺	Protonated Krypton	¹Σ	C_∞v
168	Li₂	Lithium diatomic	¹Σ_g	D_∞v
169	NaLi	lithium sodium	¹Σ	C_∞v
170	Na₂	Sodium diatomic	¹Σ_g	D_∞h
171	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
172	K₂	Potassium diatomic	¹Σ_g	D_∞h
173	Be₂	Beryllium diatomic	³Π_g	D_∞h
174	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
175	LiAl	Lithium Aluminum
176	B₂	Boron diatomic	³Σ_g	D_∞h
177	Al₂	Aluminum diatomic	³Σ_g	D_∞h
178	HBBH	Diborane(2)	³Σ_G	D_∞h
179	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
180	B₂H₆	Diborane	¹A_g	D_2h
181	B₂H₆⁺	Diborane cation
182	CaC	Calcium monocarbide
183	BSi	Boron silicide	⁴Σ	C_∞v
184	BSi	Boron silicide	²Σ	C_∞v
185	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
186	Si₂	Silicon diatomic	³Σ_g	D_∞h
187	GeC	Germanium monocarbide	¹Σ	C_∞v
188	SiGe	Silicon Germanium
189	C₂H	Ethynyl radical	²Σ	C_∞v
190	C₂H^-	Ethynyl anion	¹Σ	C_∞v
191	C₂H₂	Acetylene	¹Σ_g	D_∞h
192	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
193	C₂H₂⁺	acetylene cation
194	CCH₂	vinylidene	¹A₁	C_2v
195	H₂CC^-	vinylidene anion
196	HCCH^-	acetylene anion
197	HCCH^-	acetylene anion
198	Si₂H₂	disilyne
199	Si₂H₂	disilyne
200	Si₂H₂	disilyne
201	Si₂H₂	disilyne
202	CH₃Li	methyl lithium	¹A₁	C_3v
203	C₂H₃	vinyl	²A^'	C_s
204	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
205	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
206	C₂H₄	Ethylene	¹A_g	D_2h
207	C₂H₄⁺	Ethylene cation	²B₃	D₂
208	Si₂H₄	Disilene
209	Si₂H₄	Disilene
210	Si₂H₄	Disilene
211	C₂H₅	Ethyl radical	²A^'	C_s
212	C₂H₆	Ethane	¹A_1g	D_3d
213	CH₃SiH₃	methyl silane	¹A₁	C₃
214	Si₂H₆	disilane	¹E_u	D_3d
215	LiN	Lithium Nitride	³Σ	C_∞v
216	LiP	Lithium monophosphide
217	LiP	Lithium monophosphide
218	MgN	Magnesium Nitride
219	MgN	Magnesium Nitride
220	GaAs	Gallium arsenide	³Π
221	GaAs	Gallium arsenide	¹Σ
222	BN	boron nitride	³Π	C_∞v
223	AlN	Aluminum nitride	³Π_i	C_∞v
224	CN	Cyano radical	²Σ	C_∞v
225	CP	Carbon monophosphide	²Σ	C_∞v
226	SiN	Silicon nitride	²Σ	C_∞v
227	SiP	Silicon monophosphide	²Π	C_∞v
228	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
229	N₂	Nitrogen diatomic
230	PN	Phosphorus mononitride	¹Σ	C_∞v
231	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
232	HNC	hydrogen isocyanide	¹Σ	C_∞v
233	HCN	Hydrogen cyanide	¹Σ	C_∞v
234	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
235	HNC⁺	hydrogen isocyanide cation
236	HCP	Phosphaethyne	¹Σ	C_∞v
237	HCP⁺	Phosphaethyne cation
238	NNH	Dinitrogen monohydride	²A^'	C_s
239	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
240	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
241	LiNH₂	lithium amide
242	HBNH	Boranimine	¹Σ	C_∞v
243	H₂NN	Isodiazene
244	N₂H₂	(E)-diazene	¹A_g	C_2h
245	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
246	CH₂NH	Methanimine	¹A^'	C_s
247	CH₂NH⁺	Methanimine cation
248	CHNH₂	aminomethylene
249	CHNH₂⁺	Aminocarbene cation
250	CH₂PH	Phosphaethene	¹A^'	C_s
251	BH₂NH₂	Boranamine
252	N₂H₄	Hydrazine	¹A	C₂
253	P₂H₄	Diphosphine	¹A	C₂
254	CH₃NH₂	methyl amine	¹A^'	C_s
255	CH₃PH₂	Methyl phosphine	¹A^'	C_s
256	SiH₃NH₂	Silane, amino
257	BH₃PH₃	borane phosphine
258	BH₃NH₃	borane ammonia	¹A₁	C_3v
259	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
260	N₂H₇⁺	ammonia ammonium dimer
261	LiO	lithium oxide	²Σ	C_∞v
262	NaO	sodium monoxide	²Σ	C_∞v
263	CuO	Copper Monoxide	²Π	C_∞v
264	LiSe	Lithium monoselenide
265	BeO	beryllium oxide	¹Σ	C_∞v
266	BeS	beryllium sulfide	¹Σ	C_∞v
267	MgO	magnesium oxide	¹Σ⁺	C_∞v
268	CaO	Calcium monoxide	¹Σ	C_∞v
269	MgS	magnesium sulfide	¹Σ	C_∞v
270	CaS	Calcium sulfide	¹Σ	C_∞v
271	BO	boron monoxide	²Σ	C_∞v
272	AlO	Aluminum monoxide	²Σ	C_∞v
273	BS	boron sulfide	²Σ	C_∞v
274	AlS	Aluminum sulfide	²Σ	C_∞v
275	GaO	Gallium monoxide	²Σ	C_∞v
276	GaS	Gallium monosulfide
277	CO	Carbon monoxide	¹Σ	C_∞v
278	CO^-	carbon monoxide anion	²Π	C_∞v
279	CO⁺	carbon monoxide cation	²Σ	C_∞v
280	CS	carbon monosulfide	¹Σ	C_∞v
281	SiO	Silicon monoxide	¹Σ	C_∞v
282	SiS	silicon monosulfide	¹Σ	C_∞v
283	CSe	Carbon monoselenide	¹Σ	C_∞v
284	GeO	Germanium monoxide	¹Σ	C_∞v
285	SiSe	Silicon Monoselenide
286	SiSe⁺	Silicon Monoselenide cation
287	GeSe	Germanium monoselenide
288	NO	Nitric oxide	²Π	C_∞v
289	NO^-	nitric oxide anion	³Σ	C_∞v
290	NO⁺	nitric oxide cation	¹Σ	C_∞v
291	NS	Mononitrogen monosulfide	²Π	C_∞v
292	PO	Phosphorus monoxide	²Π	C_∞v
293	PS	phosphorus sulfide	²Σ	C_∞v
294	NSe	Nitrogen monoselenide	²Π	C_∞v
295	AsS	Arsenic monosulfide	²Π	C_∞v
296	PSe	Phosphorus monoselenide	²Π	C_∞v
297	AsSe	Arsenic monoselenide	²Π	C_∞v
298	O₂	Oxygen diatomic	³Σ_g	D_∞h
299	O₂^--	dioxygen dianion
300	SO	Sulfur monoxide	³Σ	C_∞v
301	SO	Sulfur monoxide	¹Σ	C_∞v
302	SO⁺	sulfur monoxide cation	²Π	C_∞v
303	S₂	Sulfur diatomic	³Σ_g	D_∞h
304	SeO	Selenium monoxide	³Σ	C_∞v
305	Se₂	Selenium diatomic	³Σ_g	D_∞h
306	LiOH	lithium hydroxide	¹Σ	C_∞v
307	NaOH	sodium hydroxide	¹Σ	C_∞v
308	KOH	Potassium hydroxide	¹Σ	C_∞v
309	BeOH	beryllium monohydroxide	²A^'	C_s
310	MgOH	magnesium hydroxide	²A^'	C_s
311	HBO	Boron hydride oxide	¹Σ	C_∞v
312	HBS	hydrogen boron sulfide	¹Σ	C_∞v
313	COH	Hydroxymethylidyne
314	HCO	Formyl radical	²A^'	C_s
315	HCO^-	formyl anion	¹A^'	C_s
316	HCO⁺	Formyl cation	¹Σ	C_∞v
317	HCS	Thioformyl radical	²A^'	C_s
318	HNO	Nitrosyl hydride	¹A^'	C_s
319	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
320	HO₂	Hydroperoxy radical	²A^"	C_s
321	HSO⁺	Sulfur Monoxide, S-protonated
322	SOH	Sulfur Hydroxide
323	SOH⁺	Sulfur Monoxide, protonated
324	H₂CO	Formaldehyde	¹A₁	C_2v
325	H₂CO^-	formaldehyde anion	²A^'	C_s
326	H₂CO^-	formaldehyde anion
327	H₂CO⁺	formaldehyde cation	²B₂	C_2v
328	H₂CS	Thioformaldehyde	¹A₁	C_2v
329	H₂CS^-	thioformaldehyde anion
330	H₂CS^-	thioformaldehyde anion
331	H₂CSe	Selenoformaldehyde
332	H₂O₂	Hydrogen peroxide	¹A	C₂
333	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
334	H₂OO	water oxide
335	HOSH	hydrogen thioperoxide
336	H₂S₂	Disulfane	¹A	C₂
337	H₂Se₂	hydrogen diselenide
338	CH₂OH	Hydroxymethyl radical	²A	C₁
339	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
340	CH₃O	Methoxy radical	²A^'	C₁
341	CH₃O^-	methoxy anion	¹A₁	C_3v
342	CH₃S	thiomethoxy	²A^'	C_3v
343	NH₂OH	hydroxylamine	¹A^'	C_s
344	NH₂OH⁺	Hydroxylamine cation
345	NH₂SH	Thiohydroxylamine
346	NH₂SH	Thiohydroxylamine
347	NH₃S	sulfidoazane
348	CH₃OH	Methyl alcohol	¹A^'	C_s
349	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
350	CH₃SH	Methanethiol	¹A^'	C_s
351	SiH₃OH	silanol
352	CH₃SeH	Methane selenol	¹A^'	C_s
353	NH₂OH₂⁺	protonated hydroxylamine
354	NH₃OH⁺	N-protonated hydroxylamine
355	H₂OH₂O	water dimer	¹A^'	C_s
356	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
357	LiF	lithium fluoride	¹Σ	C_∞v
358	LiCl	lithium chloride	¹Σ	C_∞v
359	NaF	sodium fluoride	¹Σ	C_∞v
360	NaF⁺	sodium fluoride cation	²Σ	C_∞v
361	KF	Potassium Fluoride	¹Σ	C_∞v
362	NaCl	Sodium Chloride	¹Σ	C_∞v
363	KCl	Potassium Chloride	¹Σ	C_∞v
364	CuF	Copper monofluoride	¹Σ	C_∞v
365	LiBr	Lithium Bromide	¹Σ	C_∞v
366	CuCl	Copper monochloride	¹Σ	C_∞v
367	NaBr	Sodium Bromide	¹Σ	C_∞v
368	KBr	Potassium Bromide	¹Σ	C_∞v
369	LiF⁺	lithium fluoride cation	²Π	C_∞v
370	BeF	Beryllium monofluoride	²Σ	C_∞v
371	BeCl	beryllium monochloride	²Σ	C_∞v
372	MgF	Magnesium monofluoride	²Σ	C_∞v
373	MgCl	magnesium monochloride	²Σ	C_∞v
374	CaBr	Calcium monobromide
375	BF	Boron monofluoride	¹Σ	C_∞v
376	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
377	BCl	boron monochloride	¹Σ	C_∞v
378	GaF	Gallium monofluoride	¹Σ	C_∞v
379	AlBr	Aluminum monobromide
380	GaCl	Gallium monochloride	¹Σ_G	C_∞v
381	GaBr	Gallium monobromide
382	CF	Fluoromethylidyne	²Π	C_∞v
383	CCl	carbon monochloride	²Π	C_∞v
384	SiF	silicon monofluoride	²Π	C_∞v
385	SiCl	Clorosilylidyne	²Π	C_∞v
386	CBr	Carbon monobromide	²Π	C_∞v
387	GeF	Germanium monofluoride	²Π	C_∞v
388	GeCl	Germanium monochloride	²Π	C_∞v
389	GeCl⁺	Germanium monochloride cation
390	SiBr	Silicon monobromide	²Π	C_∞v
391	SiBr⁺	Silicon monobromide cation
392	NF	nitrogen fluoride	³Σ	C_∞v
393	NCl	nitrogen monochloride	³Σ	C_∞v
394	PF	phosphorus monofluoride	³Σ	C_∞v
395	PCl	phosphorus chloride	³Σ	C_∞v
396	PBr	Phosphorus monobromide
397	FO	Oxygen monofluoride	²Π	C_∞v
398	ClO	Monochlorine monoxide	²Π	C_∞v
399	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
400	SF	Monosulfur monofluoride	²Π	C_∞v
401	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
402	SCl	sulfur monochloride	²Π	C_∞v
403	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
404	BrO	Bromine monoxide	²Π	C_∞v
405	BrO⁺	Bromine monoxide cation
406	SBr	Sulfur monobromide radical
407	SBr⁺	Sulfur monobromide cation
408	SeBr	Selenium monobromide
409	BrCl	Bromine monochloride	¹Σ	C_∞v
410	F₂	Fluorine diatomic	¹Σ_g	D_∞h
411	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
412	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
413	ClF⁺	clorine monofluoride cation	²Π	C_∞v
414	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
415	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
416	BrF	Bromine monofluoride	¹Σ	C_∞v
417	Br₂	Bromine diatomic	¹Σ_g	D_∞h
418	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
419	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
420	HCF	Fluoromethylene	¹A^'	C_s
421	HCF	Fluoromethylene	³A^"	C_s
422	HSiF	fluorosilylene
423	HSiCl	Chlorosilylene
424	HSiBr	monobromosilylene
425	HOF	Hypofluorous acid	¹A^'	C_s
426	DOCl	Hypochlorous acid-d	¹A^'	C_s
427	HOCl	hypochlorous acid	¹A^'	C_s
428	HOCl⁺	hypochlorous acid cation
429	HOBr	Hypobromous acid	¹A^'	C_s
430	F₂H⁺	Fluorine, protonated	¹A^'	C_s
431	ClFH⁺	Chlorine fluoride, F-protonated
432	FClH⁺	Chlorine fluoride, Cl-protonated
433	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
434	CH₂Br	bromomethyl radical
435	CH₂F	fluoromethyl radical	²A	C_s
436	CH₂F⁺	fluoromethyl cation
437	CH₂Cl⁺	chloromethyl cation
438	CH₂Cl	chloromethyl radical	²A^'	C_s
439	CH₂Cl	chloromethyl radical	²B₁	C_2v
440	NH₂Cl	chloramine	¹A^'	C_s
441	CH₃F⁺	methyl fluoride cation
442	CH₃F	Methyl fluoride	¹A₁	C_3v
443	CH₃Cl	Methyl chloride	¹A₁	C_3v
444	CH₃Cl⁺	Methyl chloride cation
445	SiH₃F	monofluorosilane	¹A₁	C_3v
446	SiH₃Cl	chlorosilane	¹A₁	C₁
447	CH₃Br	methyl bromide	¹A₁	C_3v
448	GeH₃F	monofluorogermane
449	GeH₃Cl	monochlorogermane
450	NH₃Cl⁺	protonated monochloroammonia
451	CH₃ClH⁺	methyl chloride, protonated
452	NH₄Cl	Ammonium chloride
453	LiNe⁺	Lithium Neon cation
454	Ar₂	Argon diatomic	¹S_g	D_∞h
455	C₃	carbon trimer	¹Σ_g	D_∞h
456	C₃	carbon trimer	¹A₁	C_2v
457	SiC₂	Silicon dicarbide
458	C₃H₃	Propargyl radical	²B₁	C_s
459	C₃H₄	cyclopropene	¹A₁	C_2v
460	CH₂CCH₂	allene	¹A₁	D_2d
461	CH₃CCH	propyne	¹A^'	C_3v
462	C₃H₅	Allyl radical	²A₂	C_2v
463	C₃H₆	Cyclopropane	¹A₁^'	D_3h
464	CH₂CHCH₃	Propene	¹A^'	C_s
465	C₃H₇	n-Propyl radical	²A^"	C₁
466	CH₃CHCH₃	Isopropyl radical	²A	C₂
467	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
468	C₃H₈	Propane	¹A₁	C_2v
469	Si₃H₈	trisilane
470	LiCN	lithium cyanide	¹Σ	C*V LiCN
471	KCN	Potassium cyanide	¹Σ	C_∞v
472	KCN	Potassium cyanide	¹Σ	C_∞v
473	KCN	Potassium cyanide	¹A^'	C_s
474	ZnCN	Zinc monocyanide	²Σ	C_∞v
475	ZnNC	Zinc isocyanide	²Σ	C_∞v
476	AlCN	Aluminum monocyanide
477	AlNC	Aluminum isocyanide
478	CNN	Diazocarbene
479	N₃	azide radical	²Π_g	D_∞h
480	HN₃	hydrogen azide	¹A^'	C_s
481	HN₃⁺	Hydrazoic acid cation
482	HNCNH	diiminomethane	¹A	C₂
483	CH₂NN	diazomethane	¹A₁	C_2v
484	NH₂CN	cyanamide	¹A^'	C_s
485	HNNNH⁺	1,2-Triazadienium
486	NH₂NN⁺	hydrazoic acid, protonated
487	CH₃CN	Acetonitrile	¹A₁	C_3v
488	CH₃CN^-	acetonitrile anion	²E	C_3v
489	CH₃CN^-	acetonitrile anion	²A^'	C_s
490	CH₃NC	methyl isocyanide	¹A₁	C_3v
491	CHNCH₂	2H-Azirine
492	CHNHCH	1H-Azirine
493	H₂CCNH	Ethenimine
494	H₂CNCH	methyleneaminomethylene
495	HCCNH₂	Ethynamine
496	HCNCH₂⁺	2H-Azirine cation
497	NH₂CNH⁺	cyanamide, cn protonated
498	NH₃CN⁺	cyanamide, amine protonated
499	NHCHNH₂	aminomethanimine	¹A	C₁
500	C₂H₅N	Aziridine	¹A^'	C₁

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

Helium atom

¹S

K_h

Helium atom

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 cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

Copper atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

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

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃

boron trihydride

¹A₁^'

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

C_3v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Titanium atom

³F

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

SiH₂

silicon dihydride

¹A₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

³Σ^-

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

ND₂

Amidogen-d2

²B₁

C_2v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

PH₂

Phosphino radical

²B₁

C_2v

ND₃

Ammonia-d3

¹A₁

C_3v

NH₃

Ammonia

¹A₁

C_3v

100

PH₃

Phosphine

¹A₁

C_3v

101

PH₃⁺

Phosphine cation

²A₁

C_3v

102

AsH₃

Arsine

¹A₁

C_3v

103

AsH₃⁺

Arsine cation

²A₁

C_3v

104

AsH₄⁺

Arsonium

105

NH₄

Ammonium radical

106

PH₄

Phosphoranyl radical

107

Oxygen atom

³S

K_h

108

O⁺

Oxygen atom cation

⁴S

K_h

109

Sulfur atom

³P

K_h

110

Sulfur atom

111

Selenium atom

³P

K_h

112

Se^-

Selenium atom anion

²P

K_h

113

Se⁺

Selenium atom cation

⁴S

K_h

114

Hydroxyl-d

²Π

C_∞v

115

Hydroxyl radical

²Π

C_∞v

116

OH⁺

hydoxyl cation

³Σ

C_∞v

117

Mercapto-d

²Π

C_∞v

118

Mercapto radical

²Π

C_∞v

119

HS^-

mercapto anion

¹Σ

C_∞v

120

HS⁺

sulfur monohydride cation

³Σ

C_∞v

121

CrH

Chromium hydride

⁶Σ

C_∞v

122

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

123

HSe

Selenium monohydride

²Π

C_∞v

124

HSe^-

selenium monohydride anion

¹Σ

C_∞v

125

HSe⁺

selenium monohydride cation

³Σ

C_∞v

126

D₂O

Deuterium oxide

¹A₁

C_2v

127

H₂O

Water

¹A₁

C_2v

128

H₂O^-

water anion

²A₁

C_2v

129

H₂O^-

water anion

²A^'

C_s

130

H₂O⁺

water cation

²B₁

C_2v

131

HDO

Water-d1

¹A₁

C_2v

132

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

133

H₂S

Hydrogen sulfide

¹A₁

C_2v

134

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

135

H₂Se

Hydrogen selenide

¹A₁

C_2v

136

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

137

H₃S⁺

Sulfonium cation

¹A₁

C_3v

138

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

139

Fluorine atom

²P

K_h

140

F⁺

Fluorine atom cation

³S

K_h

141

Chlorine atom

²P

K_h

142

Cl⁺

Chlorine atom cation

³P

K_h

143

Bromine atom

²P

K_h

144

Br^-

Bromine atom anion

¹S

K_h

145

Br⁺

Bromine atom cation

³P

K_h

146

Hydrofluoric acid-d

¹Σ

C_∞v

147

Hydrogen fluoride

¹Σ

C_∞v

148

HF^-

hydrogen fluoride anion

²Σ

C_∞v

149

HF⁺

hydrogen fluoride cation

²Π

C_∞v

150

DCl

Hydrochloric acid-d

¹Σ

C_∞v

151

HCl

Hydrogen chloride

¹Σ

C_∞v

152

HCl^-

hydrogen chloride anion

²Σ

C_∞v

153

HCl⁺

hydrogen chloride cation

²Π

C_∞v

154

HBr

hydrogen bromide

¹Σ

C_∞v

155

HBr^-

hydrogen bromide anion

²Σ

C_∞v

156

HBr⁺

hydrogen bromide cation

²Π

C_∞v

157

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

158

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

159

Neon atom

¹S

K_h

160

Neon atom

161

Ne⁺

Neon atom cation

²P

K_h

162

Argon atom

¹S

K_h

163

Krypton atom

¹S

K_h

164

Kr⁺

Krypton cation

²P

K_h

165

HeLi⁺

Helium Lithium cation

166

ArH⁺

Argon hydride cation

¹Σ

C_∞v

167

KrH⁺

Protonated Krypton

¹Σ

C_∞v

168

Li₂

Lithium diatomic

¹Σ_g

D_∞v

169

NaLi

lithium sodium

¹Σ

C_∞v

170

Na₂

Sodium diatomic

¹Σ_g

D_∞h

171

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

172

K₂

Potassium diatomic

¹Σ_g

D_∞h

173

Be₂

Beryllium diatomic

³Π_g

D_∞h

174

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

175

LiAl

Lithium Aluminum

176

B₂

Boron diatomic

³Σ_g

D_∞h

177

Al₂

Aluminum diatomic

³Σ_g

D_∞h

178

HBBH

Diborane(2)

³Σ_G

D_∞h

179

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

180

B₂H₆

Diborane

¹A_g

D_2h

181

B₂H₆⁺

Diborane cation

182

CaC

Calcium monocarbide

183

BSi

Boron silicide

⁴Σ

C_∞v

184

BSi

Boron silicide

²Σ

C_∞v

185

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

186

Si₂

Silicon diatomic

³Σ_g

D_∞h

187

GeC

Germanium monocarbide

¹Σ

C_∞v

188

SiGe

Silicon Germanium

189

C₂H

Ethynyl radical

²Σ

C_∞v

190

C₂H^-

Ethynyl anion

¹Σ

C_∞v

191

C₂H₂

Acetylene

¹Σ_g

D_∞h

192

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

193

C₂H₂⁺

acetylene cation

194

CCH₂

vinylidene

¹A₁

C_2v

195

H₂CC^-

vinylidene anion

196

HCCH^-

acetylene anion

197

HCCH^-

acetylene anion

198

Si₂H₂

disilyne

199

Si₂H₂

disilyne

200

Si₂H₂

disilyne

201

Si₂H₂

disilyne

202

CH₃Li

methyl lithium

¹A₁

C_3v

203

C₂H₃

vinyl

²A^'

C_s

204

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

205

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

206

C₂H₄

Ethylene

¹A_g

D_2h

207

C₂H₄⁺

Ethylene cation

²B₃

D₂

208

Si₂H₄

Disilene

209

Si₂H₄

Disilene

210

Si₂H₄

Disilene

211

C₂H₅

Ethyl radical

²A^'

C_s

212

C₂H₆

Ethane

¹A_1g

D_3d

213

CH₃SiH₃

methyl silane

¹A₁

C₃

214

Si₂H₆

disilane

¹E_u

D_3d

215

LiN

Lithium Nitride

³Σ

C_∞v

216

LiP

Lithium monophosphide

217

LiP

Lithium monophosphide

218

MgN

Magnesium Nitride

219

MgN

Magnesium Nitride

220

GaAs

Gallium arsenide

³Π

221

GaAs

Gallium arsenide

¹Σ

222

boron nitride

³Π

C_∞v

223

AlN

Aluminum nitride

³Π_i

C_∞v

224

Cyano radical

²Σ

C_∞v

225

Carbon monophosphide

²Σ

C_∞v

226

SiN

Silicon nitride

²Σ

C_∞v

227

SiP

Silicon monophosphide

²Π

C_∞v

228

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

229

N₂

Nitrogen diatomic

230

Phosphorus mononitride

¹Σ

C_∞v

231

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

232

HNC

hydrogen isocyanide

¹Σ

C_∞v

233

HCN

Hydrogen cyanide

¹Σ

C_∞v

234

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

235

HNC⁺

hydrogen isocyanide cation

236

HCP

Phosphaethyne

¹Σ

C_∞v

237

HCP⁺

Phosphaethyne cation

238

NNH

Dinitrogen monohydride

²A^'

C_s

239

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

240

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

241

LiNH₂

lithium amide

242

HBNH

Boranimine

¹Σ

C_∞v

243

H₂NN

Isodiazene

244

N₂H₂

(E)-diazene

¹A_g

C_2h

245

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

246

CH₂NH

Methanimine

¹A^'

C_s

247

CH₂NH⁺

Methanimine cation

248

CHNH₂

aminomethylene

249

CHNH₂⁺

Aminocarbene cation

250

CH₂PH

Phosphaethene

¹A^'

C_s

251

BH₂NH₂

Boranamine

252

N₂H₄

Hydrazine

¹A

C₂

253

P₂H₄

Diphosphine

¹A

C₂

254

CH₃NH₂

methyl amine

¹A^'

C_s

255

CH₃PH₂

Methyl phosphine

¹A^'

C_s

256

SiH₃NH₂

Silane, amino

257

BH₃PH₃

borane phosphine

258

BH₃NH₃

borane ammonia

¹A₁

C_3v

259

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

260

N₂H₇⁺

ammonia ammonium dimer

261

LiO

lithium oxide

²Σ

C_∞v

262

NaO

sodium monoxide

²Σ

C_∞v

263

CuO

Copper Monoxide

²Π

C_∞v

264

LiSe

Lithium monoselenide

265

BeO

beryllium oxide

¹Σ

C_∞v

266

BeS

beryllium sulfide

¹Σ

C_∞v

267

MgO

magnesium oxide

¹Σ⁺

C_∞v

268

CaO

Calcium monoxide

¹Σ

C_∞v

269

MgS

magnesium sulfide

¹Σ

C_∞v

270

CaS

Calcium sulfide

¹Σ

C_∞v

271

boron monoxide

²Σ

C_∞v

272

AlO

Aluminum monoxide

²Σ

C_∞v

273

boron sulfide

²Σ

C_∞v

274

AlS

Aluminum sulfide

²Σ

C_∞v

275

GaO

Gallium monoxide

²Σ

C_∞v

276

GaS

Gallium monosulfide

277

Carbon monoxide

¹Σ

C_∞v

278

CO^-

carbon monoxide anion

²Π

C_∞v

279

CO⁺

carbon monoxide cation

²Σ

C_∞v

280

carbon monosulfide

¹Σ

C_∞v

281

SiO

Silicon monoxide

¹Σ

C_∞v

282

SiS

silicon monosulfide

¹Σ

C_∞v

283

CSe

Carbon monoselenide

¹Σ

C_∞v

284

GeO

Germanium monoxide

¹Σ

C_∞v

285

SiSe

Silicon Monoselenide

286

SiSe⁺

Silicon Monoselenide cation

287

GeSe

Germanium monoselenide

288

Nitric oxide

²Π

C_∞v

289

NO^-

nitric oxide anion

³Σ

C_∞v

290

NO⁺

nitric oxide cation

¹Σ

C_∞v

291

Mononitrogen monosulfide

²Π

C_∞v

292

Phosphorus monoxide

²Π

C_∞v

293

phosphorus sulfide

²Σ

C_∞v

294

NSe

Nitrogen monoselenide

²Π

C_∞v

295

AsS

Arsenic monosulfide

²Π

C_∞v

296

PSe

Phosphorus monoselenide

²Π

C_∞v

297

AsSe

Arsenic monoselenide

²Π

C_∞v

298

O₂

Oxygen diatomic

³Σ_g

D_∞h

299

O₂^--

dioxygen dianion

300

Sulfur monoxide

³Σ

C_∞v

301

Sulfur monoxide

¹Σ

C_∞v

302

SO⁺

sulfur monoxide cation

²Π

C_∞v

303

S₂

Sulfur diatomic

³Σ_g

D_∞h

304

SeO

Selenium monoxide

³Σ

C_∞v

305

Se₂

Selenium diatomic

³Σ_g

D_∞h

306

LiOH

lithium hydroxide

¹Σ

C_∞v

307

NaOH

sodium hydroxide

¹Σ

C_∞v

308

KOH

Potassium hydroxide

¹Σ

C_∞v

309

BeOH

beryllium monohydroxide

²A^'

C_s

310

MgOH

magnesium hydroxide

²A^'

C_s

311

HBO

Boron hydride oxide

¹Σ

C_∞v

312

HBS

hydrogen boron sulfide

¹Σ

C_∞v

313

COH

Hydroxymethylidyne

314

HCO

Formyl radical

²A^'

C_s

315

HCO^-

formyl anion

¹A^'

C_s

316

HCO⁺

Formyl cation

¹Σ

C_∞v

317

HCS

Thioformyl radical

²A^'

C_s

318

HNO

Nitrosyl hydride

¹A^'

C_s

319

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

320

HO₂

Hydroperoxy radical

²A^"

C_s

321

HSO⁺

Sulfur Monoxide, S-protonated

322

SOH

Sulfur Hydroxide

323

SOH⁺

Sulfur Monoxide, protonated

324

H₂CO

Formaldehyde

¹A₁

C_2v

325

H₂CO^-

formaldehyde anion

²A^'

C_s

326

H₂CO^-

formaldehyde anion

327

H₂CO⁺

formaldehyde cation

²B₂

C_2v

328

H₂CS

Thioformaldehyde

¹A₁

C_2v

329

H₂CS^-

thioformaldehyde anion

330

H₂CS^-

thioformaldehyde anion

331

H₂CSe

Selenoformaldehyde

332

H₂O₂

Hydrogen peroxide

¹A

C₂

333

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

334

H₂OO

water oxide

335

HOSH

hydrogen thioperoxide

336

H₂S₂

Disulfane

¹A

C₂

337

H₂Se₂

hydrogen diselenide

338

CH₂OH

Hydroxymethyl radical

²A

C₁

339

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

340

CH₃O

Methoxy radical

²A^'

C₁

341

CH₃O^-

methoxy anion

¹A₁

C_3v

342

CH₃S

thiomethoxy

²A^'

C_3v

343

NH₂OH

hydroxylamine

¹A^'

C_s

344

NH₂OH⁺

Hydroxylamine cation

345

NH₂SH

Thiohydroxylamine

346

NH₂SH

Thiohydroxylamine

347

NH₃S

sulfidoazane

348

CH₃OH

Methyl alcohol

¹A^'

C_s

349

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

350

CH₃SH

Methanethiol

¹A^'

C_s

351

SiH₃OH

silanol

352

CH₃SeH

Methane selenol

¹A^'

C_s

353

NH₂OH₂⁺

protonated hydroxylamine

354

NH₃OH⁺

N-protonated hydroxylamine

355

H₂OH₂O

water dimer

¹A^'

C_s

356

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

357

LiF

lithium fluoride

¹Σ

C_∞v

358

LiCl

lithium chloride

¹Σ

C_∞v

359

NaF

sodium fluoride

¹Σ

C_∞v

360

NaF⁺

sodium fluoride cation

²Σ

C_∞v

361

Potassium Fluoride

¹Σ

C_∞v

362

NaCl

Sodium Chloride

¹Σ

C_∞v

363

KCl

Potassium Chloride

¹Σ

C_∞v

364

CuF

Copper monofluoride

¹Σ

C_∞v

365

LiBr

Lithium Bromide

¹Σ

C_∞v

366

CuCl

Copper monochloride

¹Σ

C_∞v

367

NaBr

Sodium Bromide

¹Σ

C_∞v

368

KBr

Potassium Bromide

¹Σ

C_∞v

369

LiF⁺

lithium fluoride cation

²Π

C_∞v

370

BeF

Beryllium monofluoride

²Σ

C_∞v

371

BeCl

beryllium monochloride

²Σ

C_∞v

372

MgF

Magnesium monofluoride

²Σ

C_∞v

373

MgCl

magnesium monochloride

²Σ

C_∞v

374

CaBr

Calcium monobromide

375

Boron monofluoride

¹Σ

C_∞v

376

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

377

BCl

boron monochloride

¹Σ

C_∞v

378

GaF

Gallium monofluoride

¹Σ

C_∞v

379

AlBr

Aluminum monobromide

380

GaCl

Gallium monochloride

¹Σ_G

C_∞v

381

GaBr

Gallium monobromide

382

Fluoromethylidyne

²Π

C_∞v

383

CCl

carbon monochloride

²Π

C_∞v

384

SiF

silicon monofluoride

²Π

C_∞v

385

SiCl

Clorosilylidyne

²Π

C_∞v

386

CBr

Carbon monobromide

²Π

C_∞v

387

GeF

Germanium monofluoride

²Π

C_∞v

388

GeCl

Germanium monochloride

²Π

C_∞v

389

GeCl⁺

Germanium monochloride cation

390

SiBr

Silicon monobromide

²Π

C_∞v

391

SiBr⁺

Silicon monobromide cation

392

nitrogen fluoride

³Σ

C_∞v

393

NCl

nitrogen monochloride

³Σ

C_∞v

394

phosphorus monofluoride

³Σ

C_∞v

395

PCl

phosphorus chloride

³Σ

C_∞v

396

PBr

Phosphorus monobromide

397

Oxygen monofluoride

²Π

C_∞v

398

ClO

Monochlorine monoxide

²Π

C_∞v

399

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

400

Monosulfur monofluoride

²Π

C_∞v

401

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

402

SCl

sulfur monochloride

²Π

C_∞v

403

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

404

BrO

Bromine monoxide

²Π

C_∞v

405

BrO⁺

Bromine monoxide cation

406

SBr

Sulfur monobromide radical

407

SBr⁺

Sulfur monobromide cation

408

SeBr

Selenium monobromide

409

BrCl

Bromine monochloride

¹Σ

C_∞v

410

F₂

Fluorine diatomic

¹Σ_g

D_∞h

411

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

412

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

413

ClF⁺

clorine monofluoride cation

²Π

C_∞v

414

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

415

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

416

BrF

Bromine monofluoride

¹Σ

C_∞v

417

Br₂

Bromine diatomic

¹Σ_g

D_∞h

418

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

419

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

420

HCF

Fluoromethylene

¹A^'

C_s

421

HCF

Fluoromethylene

³A^"

C_s

422

HSiF

fluorosilylene

423

HSiCl

Chlorosilylene

424

HSiBr

monobromosilylene

425

HOF

Hypofluorous acid

¹A^'

C_s

426

DOCl

Hypochlorous acid-d

¹A^'

C_s

427

HOCl

hypochlorous acid

¹A^'

C_s

428

HOCl⁺

hypochlorous acid cation

429

HOBr

Hypobromous acid

¹A^'

C_s

430

F₂H⁺

Fluorine, protonated

¹A^'

C_s

431

ClFH⁺

Chlorine fluoride, F-protonated

432

FClH⁺

Chlorine fluoride, Cl-protonated

433

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

434

CH₂Br

bromomethyl radical

435

CH₂F

fluoromethyl radical

²A

C_s

436

CH₂F⁺

fluoromethyl cation

437

CH₂Cl⁺

chloromethyl cation

438

CH₂Cl

chloromethyl radical

²A^'

C_s

439

CH₂Cl

chloromethyl radical

²B₁

C_2v

440

NH₂Cl

chloramine

¹A^'

C_s

441

CH₃F⁺

methyl fluoride cation

442

CH₃F

Methyl fluoride

¹A₁

C_3v

443

CH₃Cl

Methyl chloride

¹A₁

C_3v

444

CH₃Cl⁺

Methyl chloride cation

445

SiH₃F

monofluorosilane

¹A₁

C_3v

446

SiH₃Cl

chlorosilane

¹A₁

C₁

447

CH₃Br

methyl bromide

¹A₁

C_3v

448

GeH₃F

monofluorogermane

449

GeH₃Cl

monochlorogermane

450

NH₃Cl⁺

protonated monochloroammonia

451

CH₃ClH⁺

methyl chloride, protonated

452

NH₄Cl

Ammonium chloride

453

LiNe⁺

Lithium Neon cation

454

Ar₂

Argon diatomic

¹S_g

D_∞h

455

C₃

carbon trimer

¹Σ_g

D_∞h

456

C₃

carbon trimer

¹A₁

C_2v

457

SiC₂

Silicon dicarbide

458

C₃H₃

Propargyl radical

²B₁

C_s

459

C₃H₄

cyclopropene

¹A₁

C_2v

460

CH₂CCH₂

allene

¹A₁

D_2d

461

CH₃CCH

propyne

¹A^'

C_3v

462

C₃H₅

Allyl radical

²A₂

C_2v

463

C₃H₆

Cyclopropane

¹A₁^'

D_3h

464

CH₂CHCH₃

Propene

¹A^'

C_s

465

C₃H₇

n-Propyl radical

²A^"

C₁

466

CH₃CHCH₃

Isopropyl radical

²A

C₂

467

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

468

C₃H₈

Propane

¹A₁

C_2v

469

Si₃H₈

trisilane

470

LiCN

lithium cyanide

¹Σ

C*V LiCN

471

KCN

Potassium cyanide

¹Σ

C_∞v

472

KCN

Potassium cyanide

¹Σ

C_∞v

473

KCN

Potassium cyanide

¹A^'

C_s

474

ZnCN

Zinc monocyanide

²Σ

C_∞v

475

ZnNC

Zinc isocyanide

²Σ

C_∞v

476

AlCN

Aluminum monocyanide

477

AlNC

Aluminum isocyanide

478

CNN

Diazocarbene

479

N₃

azide radical

²Π_g

D_∞h

480

HN₃

hydrogen azide

¹A^'

C_s

481

HN₃⁺

Hydrazoic acid cation

482

HNCNH

diiminomethane

¹A

C₂

483

CH₂NN

diazomethane

¹A₁

C_2v

484

NH₂CN

cyanamide

¹A^'

C_s

485

HNNNH⁺

1,2-Triazadienium

486

NH₂NN⁺

hydrazoic acid, protonated

487

CH₃CN

Acetonitrile

¹A₁

C_3v

488

CH₃CN^-

acetonitrile anion

²E

C_3v

489

CH₃CN^-

acetonitrile anion

²A^'

C_s

490

CH₃NC

methyl isocyanide

¹A₁

C_3v

491

CHNCH₂

2H-Azirine

492

CHNHCH

1H-Azirine

493

H₂CCNH

Ethenimine

494

H₂CNCH

methyleneaminomethylene

495

HCCNH₂

Ethynamine

496

HCNCH₂⁺

2H-Azirine cation

497

NH₂CNH⁺

cyanamide, cn protonated

498

NH₃CN⁺

cyanamide, amine protonated

499

NHCHNH₂

aminomethanimine

¹A

C₁

500

C₂H₅N

Aziridine

¹A^'

C₁

501

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

502

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

503

CH₃CH₂NH₂

Ethylamine

504

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

505

Li₂O

dilithium oxide

¹Σ_g

D_∞h

506

Na₂O

disodium monoxide

¹Σ_g

Linear

507

Na₂O

disodium monoxide

¹A₁

C_2v

508

Na₂S

Sodium sulfide

509

Na₂S

Sodium sulfide

510

LiO₂

Lithium dioxide

511

NaO₂

Sodium superoxide

512

CCO

Dicarbon monoxide

³Σ

C_∞v

513

NCO

isocyanato radical

²Π

C_∞v

514

BO₂

Boron dioxide

²A^'

D_∞h

515

N₂O

Nitrous oxide

¹Σ

C_∞v

516

CO₂

Carbon dioxide

¹Σ_g

D_∞h

517

OCS

Carbonyl sulfide

¹Σ

C_∞v

518

SiO₂

silicon dioxide

¹Σ_g

D_∞h

519

CS₂

Carbon disulfide

¹Σ_g

D_∞h

520

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

521

OCSe

Carbonyl selenide

¹Σ

C_∞v

522

SCSe

Carbon sulfide selenide

523

NO₂

Nitrogen dioxide

²A₁

C_2v

524

NSO

sulfinyl amidogen

525

PO₂

Phosphorus dioxide

²A₁

C_2v

526

SNO

Nitrogen oxide sulfide

527

O₃

Ozone

¹A₁

C_s

528

SO₂

Sulfur dioxide

¹A₁

C_2v

529

SSO

Disulfur monoxide

¹A^'

C_s

530

S₃

Sulfur trimer

¹A₁

C_2v

531

S₃

Sulfur trimer

532

SeO₂

Selenium dioxide

¹A₁

C_2v

533

HCCO

ketenyl radical

²Π

C_∞v

534

HCCO

ketenyl radical

²A^"

C_s

535

HCNO

fulminic acid

¹Σ

C_∞v

536

HNCO

Isocyanic acid

¹A^'

C_s

537

HOCN

cyanic acid

¹A^'

C_s

538

HNCS

Isothiocyanic acid

539

HSCN

thiocyanic acid

¹A^'

C_s

540

HOCO

Hydrocarboxyl radical

¹A^'

cis

541

HOCO

Hydrocarboxyl radical

¹A^'

trans

542

HNO₂

Nitrous acid

¹A^'

C_s

543

O₃H⁺

protonated ozone

¹A^'

C_s

544

O₃H⁺

protonated ozone

545

C₂H₂O

Oxirene

¹A₁

C_2v

546

CH₂CO

Ketene

¹A₁

C_2v

547

HCCOH

ethynol

¹A^'

C_s

548

CH₂CS

Thioketene

549

Be(OH)₂

Beryllium hydroxide

550

Be(OH)₂

Beryllium hydroxide

551

CH₂O₂

Dioxirane

¹A₁

C_2v

552

H₂COO

Dioxymethyl radical

²A^'

C_s

553

H₂COO⁺

dioxymethyl cation

²A^'

C_s

554

HCOOH

Formic acid

¹A^'

C_s

555

HCOOH

Formic acid

556

BH₃CO

Borane carbonyl

¹A₁

C_3v

557

CH₂COH⁺

ketene, protonated

558

CH₃CO

Acetyl radical

²A^'

C_s

559

CHONH₂

formamide

¹A^'

Planar

560

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

561

CHSNH₂

thioformamide

562

NHCHSH

Methanimidothioic acid

563

CH₃OO

methylperoxy radical

²A^"

C_s

564

C₂H₄O

Ethylene oxide

¹A₁

C_2v

565

C₂H₄O⁺

ethylene oxide cation

566

CH₂CHOH

ethenol

¹A^'

C_s

567

CH₃CHO

Acetaldehyde

¹A^'

C_s

568

CH₃CHO⁺

acetaldehyde cation

569

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

570

C₂H₄S

Thiirane

¹A₁

C_2v

571

CH₂CHSH

Ethenethiol

572

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

573

NH₂CHOH⁺

Formamide, O-protonated

574

CH₃OOH

Methyl peroxide

¹A

C₁

575

CH₃SSH

Hydrogen methyl disulfide

576

HSCH₂SH

Methanedithiol

577

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

578

NH₂CH₂OH

aminomethanol

579

CH₃CH₂OH

Ethanol

¹A^'

C_s

580

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

581

CH₃CH₂SH

ethanethiol

¹A^'

C_s

582

CH₃CH₂SH

ethanethiol

¹A

C₁

583

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

584

CH₃SCH₃⁺

dimethyl sulfide cation

585

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

586

H₂OCH₃OH

water methanol dimer

¹A

C₁

587

CNF

iso cyanogen fluoride

¹Σ

C_∞v

588

FCN

Cyanogen fluoride

¹Σ

C_∞v

589

ClCN

chlorocyanogen

¹Σ

C_∞v

590

BrCN

Cyanogen bromide

¹Σ

C_∞v

591

FBO

Boron monofluoride monoxide

592

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

593

BeBr₂

Beryllium bromide

594

CaBr₂

Calcium dibromide

595

CaF₂

Calcium difluoride

¹Σ_g

C_2v

596

BF₂

Boron difluoride radical

²A₁

C_2v

597

FNO

Nitrosyl fluoride

¹A^'

C_s

598

ClNO

Nitrosyl chloride

¹A^'

C_s

599

FSN

Thiazyl fluoride

¹A^'

C_s

600

OPCl

Phosphorus oxychloride

601

CF₂

Difluoromethylene

¹A₁

D_∞h

602

CFCl

chlorofluoromethylene

¹A^'

C_s

603

SiF₂

Silicon difluoride

¹A₁

C_2v

604

CCl₂

dichloromethylene

¹A₁

C_2v

605

SiCl₂

Dichlorosilylene

¹A₁

C_2v

606

GeCl₂

Germanium dichloride

¹A₁

C_2v

607

CBr₂

dibromomethylene

¹A₁

C_2v

608

CBr₂

dibromomethylene

³B₁

C_2v

609

FOO

Dioxygen monofluoride radical

²A^"

C_s

610

FOO⁺

Fluorine dioxide cation

611

ClOO

chloroperoxy radical

²A^"

C_s

612

OClO

Chlorine dioxide

²B₁

D_∞h

613

OClO^-

Chlorine dioxide anion

¹A^'

C_s

614

ClS₂

Sulfur chloride

²A^"

C_s

615

BrOO

Bromine dioxide

616

NF₂

Difluoroamino radical

²B₁

C_2v

617

PF₂

Phosphorus difluoride

618

PF₂⁺

Phosphorus difluoride cation

619

FClO

chlorosyl fluoride

¹A^'

C_s

620

F₂O

Difluorine monoxide

¹A₁

C_2v

621

ClOF

Chlorine hypofluorite

¹A^'

C_s

622

SF₂

sulfur difluoride

¹A₁

C_2v

623

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

624

SCl₂

Sulfur dichloride

¹A₁

C_2v

625

SeF₂

Selenium difluoride

626

SeCl₂

Selenium Dichloride

627

SBr₂

Sulfur dibromide

628

SeBr₂

Selenium dibromide

629

Br₃^-

tribromide anion

630

SFCl

Sulfur chloride fluoride

631

HCCF

Fluoroacetylene

¹Σ

C_∞v

632

HCCBr

bromoacetylene

¹Σ

C_∞v

633

HFCO

formyl fluoride

¹A^'

C_s

634

BHF₂

Difluoroborane

¹A₁

C_2v

635

BHCl₂

Borane, dichloro-

¹A₁

C_2v

636

CHF₂

difluoromethyl radical

²A

C_s

637

CHF₂⁺

difluoromethyl cation

638

CHFCl

Chlorofluoromethyl radical

639

CHFCl⁺

Chlorofluoromethyl cation

640

CHCl₂⁺

dichloromethyl cation

641

CHBr₂

dibromomethyl radical

642

NHF₂

difluoramine

643

NHCl₂

dichloroamine

644

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

645

CH₂FCl

fluorochloromethane

¹A^'

C_s

646

SiH₂F₂

difluorosilane

647

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

648

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

649

CH₂Br₂

dibromomethane

¹A₁

C_2v

650

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

651

CH₃MgBr

Methyl Magnesium Bromide

652

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

653

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

654

C₂H₃Br

vinyl bromide

¹A^'

C_s

655

CH₂FOH

fluoromethanol

656

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

657

CHClCH₃

1-chloroethyl radical

²A

C₁

658

C₂H₅F

fluoroethane

¹A^'

C_s

659

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

660

C₂H₅Br

Ethyl bromide

¹A^'

C_s

661

C₄

Carbon tetramer

³Σ_g

D_∞h

662

C₄

Carbon tetramer

663

C₄H₂

Diacetylene

¹Σ_g

D_∞h

664

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

665

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

666

C₄H₄

Tetrahedrane

667

H₂CCCCH₂

Butatriene

¹A_g

D_2h

668

C₄H₆

1-Methylcyclopropene

¹A

C₁

669

C₄H₆

Cyclobutene

¹A₁

C_2v

670

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

671

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

672

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

673

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

674

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

675

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

676

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

677

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

678

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

679

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

680

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

681

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

682

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

683

C₂N₂

Cyanogen

¹Σ_g

D_∞h

684

P₄

Phosphorus tetramer

¹A₁

T_d

685

As₄

Arsenic tetramer

¹A₁

T_d

686

HCCCN

Cyanoacetylene

¹Σ

C_∞v

687

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

688

H₂CNCN

cyanamide, methylene

689

HNCCNH

Ethenediimine

690

C₃H₃N

acrylonitrile

¹A^'

C_s

691

C₂H₅CN

ethyl cyanide

¹A^'

C_s

692

H₂NCHCHNH₂

diaminoethylene

693

C₃H₇N

Cyclopropylamine

¹A^'

C₁

694

CH₇N₃

triaminomethane

695

C₄H₈

cyclobutane

¹A₁

D_2d

696

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

697

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

698

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

699

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

700

N(SiH₃)₃

trisilylamine

701

Na₂O₂

disodium dioxide

702

K₂O₂

dipotassium dioxide

703

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

704

ONNO

NO dimer

¹A_g

trans C2H

705

ONNO

NO dimer

¹A₁

cis C2V

706

S₂N₂

Disulfur dinitride

¹A_G

D_2h

707

CS₃^--

Carbonotrithioate

708

NO₃

Nitrogen trioxide

²B₂

one long, two short

709

SO₃

Sulfur trioxide

¹A₁^'

D_3h

710

SO₃^--

Sulfate dianion

711

S₄

Sulfur tetramer

712

S₄

Sulfur tetramer

713

S₄

Sulfur tetramer

714

HNO₃

Nitric acid

¹A^'

C_s

715

C₃H₂O

Propadienal

716

C₃H₂O

Propadienal

717

C₂H₂O₂

Ethanedial

¹A_g

C_2h

718

C₂H₃NO

Nitrosoethylene

719

CH₃NCO

methylisocyante

720

HOCH₂CN

cyanomethanol

721

CH₃NO₂

Methane, nitro-

¹A^'

C_s

722

CH₃ONO

Methyl nitrite

¹A^'

C₁

723

H₃AlO₃

Aluminum hydroxide

724

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

725

C₃H₄O

allenol

¹A^'

C_s

726

C₃H₄O

Cyclopropanone

¹A₁

C_2v

727

C₃H₄O

Methylketene

¹A^'

C_s

728

CH₂CHCHO

Acrolein

¹A^'

C_s

729

CH₂CHCHO

Acrolein

730

NH₂CONH₂

Urea

¹A

C₂

731

NH₂CSNH₂

Thiourea

¹A

C₂

732

CH₃COOH

Acetic acid

¹A^'

C_s

733

CH₃OCHO

methyl formate

¹A^'

C_s

734

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

735

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

736

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

737

HCOOHH₂O

Formic acid water dimer

¹A

C₁

738

CH₂C(OH)NH₂

1-amino vinyl alchohol

739

CH₃C(OH)=NH

Ethaninidic acid

740

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

741

CH₃CONH₂

Acetamide

¹A^'

C₁

742

CH₃CSNH₂

Ethanethioamide

743

C₃H₆O

Acetone enol

¹A^'

C_s

744

C₃H₆O

Propylene oxide

¹A

C₁

745

CH₃CH₂CHO

Propanal

¹A^'

C_s

746

CH₃COCH₃

Acetone

¹A₁

C_2v

747

C₃H₆S

Thietane

¹A^'

C_s

748

C₃H₆S

Thiirane, methyl-

¹A

C₁

749

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

750

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

751

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

752

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

753

C₃H₇OH

1-Propanol

754

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

755

C₃H₇SH

1-Propanethiol

¹A^'

C_s

756

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

757

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

758

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

759

Li₂F₂

Lithium fluoride dimer

760

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

761

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

762

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

763

ClNO₂

Nitryl chloride

¹A₁

C_2v

764

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

765

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

766

CF₂O

Carbonic difluoride

¹A₁

C_2v

767

CF₂O⁺

Carbonic difluoride cation

768

CCl₂O

Phosgene

¹A₁

C_2v

769

BF₃

Borane, trifluoro-

¹A^'

D_3h

770

BF₃⁺

boron trifluoride cation

771

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

772

BClF₂

Chlorodifluoroborane

773

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

774

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

775

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

776

BCl₃⁺

Boron Trichloride cation

777

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

778

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

779

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

780

CF₃

Trifluoromethyl radical

²A₁

C_3v

781

CF₂Cl

difluorochloromethyl radical

782

CFCl₂

dichlorofluoromethyl radical

783

CCl₃

Trichloromethyl radical

²A₁

C₃

784

CBr₃

tribromomethyl radical

785

ClO₂F

Chloryl fluoride

¹A^'

C_s

786

SOCl₂

thionyl chloride

¹A^'

C_s

787

SSCl₂

Thiothionyl chloride

788

NF₃

Nitrogen trifluoride

¹A₁

C_3v

789

PF₃

Phosphorus trifluoride

¹A₁

C_3v

790

NCl₃

nitrogen trichloride

¹A₁

C_3v

791

PCl₃

Phosphorus trichloride

¹A₁

C_3v

792

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

793

ClSSCl

Disulfur dichloride

¹A

C₂

794

BrF₃

Bromine trifluoride

¹A₁

C_2v

795

HClO₃

Chloric Acid

¹A^'

C_s

796

HClO₃

Chloric Acid

¹A

C₁

797

CHF₃

Methane, trifluoro-

¹A₁

C_3v

798

CHF₂Cl

difluorochloromethane

¹A^'

C_s

799

SiHF₃

trifluorosilane

800

CHFCl₂

fluorodichloromethane

¹A^'

C_s

801

CHCl₃

Chloroform

¹A₁

C_3v

802

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

803

SiHCl₃

Trichlorosilane

¹A₁

C_3v

804

CHFClBr

fluorochlorobromomethane

¹A

C₁

805

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

806

CHBr₂F

dibromofluoromethane

807

CHBr₃

bromoform

¹A₁

C_3v

808

AsF₃H⁺

Arsenic trifluoride, protonated

809

C₂H₂F₂

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

¹A_g

C_2h

810

C₂H₂F₂

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

¹A₁

C_2v

811

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

812

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

813

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

814

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

815

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

816

CHClCHCl

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

¹A_g

C_2h

817

CHClCHCl

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

¹A₁

C_2v

818

CHBrCHBr

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

819

CHBrCHBr

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

820

CH₃COF

Acetyl fluoride

¹A^'

NULL

821

CH₃COCl

Acetyl Chloride

¹A^'

C_s

822

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

823

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

824

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

825

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

826

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

827

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

828

CH₂BrCH₂Cl

1-bromo-2-chloroethane

829

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

830

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

831

CH₂CHCH₂F

Allyl Fluoride

832

CH₂CHCH₂F

Allyl Fluoride

833

CH₃CHCHF

trans-1-Fluoro-1-propene

834

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

835

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

836

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

837

CH₂FCH₂OH

2-fluoroethanol

838

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

839

CH₂FCH₂CH₃

1-Fluoropropane

840

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

841

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

842

B₅H₉

pentaborane9

843

C₅H₄

pentatetraene

844

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

845

C₅H₆

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

¹A^'

C_s

846

C₅H₆

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

¹A^'

C_s

847

C₅H₆

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

¹A^'

C_s

848

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

849

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

850

C₅H₆

Propellane

¹A₁

D_3h

851

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

852

C₅H₈

1,2-Pentadiene

¹A^'

C₁

853

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

854

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

855

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

856

C₅H₈

1,4-Pentadiene

¹A

C₂

857

C₅H₈

2,3-Pentadiene

¹A

C₁

858

C₅H₈

Bicyclo[1.1.1]pentane

859

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

860

C₅H₈

Cyclopentene

¹A^'

C_s

861

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

862

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

863

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

864

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

865

C₅H₁₀

Cyclopentane

¹A

C₁

866

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

867

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

868

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

869

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

870

C₅H₁₂

Pentane

¹A₁

C_2v

871

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

872

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

873

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

874

C₃H₂N₂

Malononitrile

¹A₁

C_s

875

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

876

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

877

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

878

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

879

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

880

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

881

C₄H₅N

Pyrrole

¹A₁

C_2v

882

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

883

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

884

C₅H₈

Spiropentane

¹A₁

D_2d

885

C₄H₉N

Cyclobutylamine

¹A^'

C_s

886

C₄H₉N

Pyrrolidine

¹A^'

C_s

887

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

888

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

889

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

890

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

891

C₃O₂

Carbon suboxide

¹A₁

C_2v

892

B₂O₃

diboron trioxide

893

B₂O₃

diboron trioxide

894

CHOOCHO

diformyl ether

895

H₂SO₄

Sulfuric acid

¹A

C₁

896

C₃H₃NO

Isoxazole

¹A^'

C_s

897

C₃H₃NS

Thiazole

898

CH₃NO₃

Methyl nitrate

¹A^'

C_s

899

C₄H₄O

Furan

¹A₁

C₂

900

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

901

C₄H₄S

Thiophene

¹A₁

C_2v

902

C₄H₄Se

selenophene

903

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

904

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

905

C₃H₄O₂

propanedial

¹A

C₁

906

C₃H₄O₂

propenalol

¹A^'

C_s

907

CH₂CHCONH₂

Acrylamide

¹A

C_s

908

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

909

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

910

H₂NCH₂COOH

Glycine

¹A^'

C_s

911

C₄H₆O

cis-2-butenal

¹A

C_s

912

C₄H₆O

Cyclobutanone

¹A₁

C_2v

913

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

914

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

915

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

916

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

917

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

918

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

919

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

920

C₂H₆N₂O

Urea, methyl-

¹A

C₁

921

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

922

CH₃COOCH₃

methyl acetate

¹A^'

C_s

923

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

924

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

925

C₃H₇NO

Propanamide

¹A^'

C₁

926

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

927

C₄H₈O

Cyclobutanol

¹A^'

C₁

928

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

929

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

930

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

931

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

932

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

933

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

934

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

935

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

936

C₃H₈O₂

Propylene glycol

¹A

C₁

937

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

938

C₄H₁₀O

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

¹A

C₁

939

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

940

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

941

C₄H₁₀O

Methyl propyl ether

¹A

C₁

942

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

943

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

944

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

945

C₄H₉SH

1-Butanethiol

946

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

947

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

948

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

949

FNO₃

Fluorine nitrate

¹A^'

C_s

950

TiCl₄

Titanium tetrachloride

¹A₁

T_d

951

ClFO₃

Perchloryl fluoride

¹A₁

C_s

952

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

953

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

954

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

955

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

956

CF₄

Carbon tetrafluoride

¹A₁

T_d

957

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

958

SiF₄

Silicon tetrafluoride

¹A₁

T_d

959

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

960

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

961

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

962

GeF₄

Germanium tetrafluoride

¹A₁

T_d

963

CCl₄

Carbon tetrachloride

¹A₁

T_d

964

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

965

CBrCl₂F

bromodichlorofluoromethane

966

CBr₂ClF

dibromochlorofluoromethane

967

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

968

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

969

CBr₄

Carbon tetrabromide

¹A₁

T_d

970

GeBr₄

Germanium tetrabromide

971

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

972

SeF₄

Selenium tetrafluoride

973

SCl₄

Sulfur tetrachloride

974

C₂HF₃

Trifluoroethylene

¹A^'

C_s

975

CHClCCl₂

Trichloroethylene

¹A^'

C_s

976

HSO₃F

Fluorosulfonic acid

¹A

C₁

977

CH₂ClCCCl

1,3-dichloropropyne

978

CHCl₂CCH

3,3-dichloropropyne

979

CHCl₂CHO

dichloroacetaldehyde

980

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

981

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

982

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

983

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

984

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

985

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

986

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

987

CH₂FCH₂CH₂F

1,3-difluoropropane

988

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

989

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

990

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

991

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

992

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

993

CH₃CClCHCH₃

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

¹A^'

C_s

994

CH₃CClCHCH₃

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

¹A^'

C_s

995

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

996

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

997

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

998

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

999

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1000

C₂H₂N₂O

Furazan

1001

C₆H₄

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

¹A_g

C_s

1002

C₆H₄

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

¹A₁

C_2v

1003

C₆H₅

phenyl

²A₁

C_2v

1004

C₆H₆

Prismane

1005

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1006

C₆H₆

Benzene

¹A_1g

D_6h

1007

C₆H₆

Benzvalene

¹A₁

C_2v

1008

C₆H₆

Dewar Benzene

1009

C₆H₈

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

¹A_g

C_s

1010

C₆H₈

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

¹A₁

C_2v

1011

C₆H₈

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

¹A₁

C_2v

1012

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1013

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1014

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1015

C₆H₈

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

¹A_g

D_2h

1016

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1017

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1018

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1019

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1020

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1021

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1022

C₆H₁₀

1-Hexyne

¹A^'

C_s

1023

C₆H₁₀

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

¹A_g

C_2h

1024

C₆H₁₀

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

¹A^'

C_s

1025

C₆H₁₀

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

¹A^'

C_s

1026

C₆H₁₀

2-Hexyne

¹A^'

C₁

1027

C₆H₁₀

cyclohexene

¹A

C₂

1028

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1029

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1030

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1031

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1032

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1033

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1034

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1035

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1036

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1037

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1038

C₆H₁₄

Hexane

¹A_g

C_2h

1039

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1040

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1041

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1042

N₃P₃

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

1043

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1044

CH₃N₅

5-Aminotetrazole

¹A

C₁

1045

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1046

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1047

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1048

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1049

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1050

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1051

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1052

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1053

C₅H₅N

Pyridine

¹A₁

C_2v

1054

C₆H₆

Fulvene

¹A₁

C_2v

1055

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1056

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1057

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1058

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1059

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1060

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1061

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1062

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1063

C₅H₉N

Pentanenitrile

¹A^'

C_s

1064

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1065

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1066

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1067

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1068

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1069

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1070

C₃H₂O₃

vinylene carbonate

1071

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1072

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1073

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1074

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1075

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1076

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1077

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1078

C₄H₅NS

4-Methylthiazole

¹A

C₁

1079

C₅H₆O

2H-Pyran

1080

C₅H₆O

Pentadienal

1081

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1082

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1083

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1084

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1085

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1086

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1087

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1088

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1089

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1090

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1091

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1092

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1093

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1094

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1095

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1096

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1097

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1098

C₄H₇NO

Methacrylamide

¹A

C₁

1099

C₄H₇NO

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

¹A^'

C₁

1100

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1101

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1102

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1103

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1104

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1105

NH₂COOC₂H₅

Urethane

¹A

C₁

1106

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1107

C₅H₈O

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

¹A

C₁

1108

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1109

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1110

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1111

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1112

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1113

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1114

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1115

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1116

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1117

C₄H₉NO

Butanamide

¹A

C₁

1118

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1119

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1120

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1121

C₅H₁₀O

2-Pentanone

¹A

C₁

1122

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1123

C₅H₁₀O

Cyclopentanol

¹A

C₁

1124

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1125

C₅H₁₀O

Pentanal

¹A^'

C₁

1126

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1127

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1128

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1129

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1130

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1131

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1132

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1133

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1134

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1135

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1136

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1137

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1138

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1139

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1140

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1141

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1142

C₅H₁₂O

2-Pentanol

¹A

C₁

1143

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1144

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1145

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1146

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1147

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1148

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1149

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1150

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1151

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1152

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1153

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1154

C₅H₁₂S

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

¹A^'

C₁

1155

C₄F₂

difluorobutadiyne

1156

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1157

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1158

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1159

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1160

C₂ClF₃

Ethene, chlorotrifluoro-

1161

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1162

C₂Br₄

tetrabromoethene

1163

SiF₅^-

silicon pentafluoride anion

1164

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1165

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1166

BrF₅

bromine pentafluoride

¹A₁

C_4v

1167

CHCl₂CHCl₂

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

1168

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1169

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1170

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1171

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1172

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1173

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1174

C₄H₈Cl₂

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

¹A_g

C_i

1175

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1176

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1177

C₆H₅CH₂

benzyl radical

²B₁

C_s

1178

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1179

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1180

C₆H₅CH₃

toluene

¹A^'

C_s

1181

C₇H₁₆

2-methylhexane

¹A

C₁

1182

C₇H₁₆

heptane

¹A₁

C_2v

1183

CH(CN)₃

tricyanomethane

1184

HN=C=C(CN)₂

Dicyanoketenimine

1185

C₆H₅NH₂

aniline

¹A^'

C_s

1186

C₅H₄O₂

furfural

¹A^'

OCCO cis

1187

C₅H₄O₂

furfural

¹A^'

OCCO trans

1188

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1189

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1190

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1191

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1192

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1193

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1194

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1195

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1196

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1197

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1198

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1199

C₆H₅OH

phenol

¹A^'

C_s

1200

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1201

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1202

C₆H₁₂O

Oxepane

1203

F₂CCCF₂

tetrafluoroallene

1204

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1205

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1206

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1207

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1208

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1209

C₈H₈

cubane

¹A_1G

O_h

1210

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1211

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1212

S₄N₄

Tetrasulfur tetranitride

1213

S₈

Octasulfur

¹A₁

D_4d

1214

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1215

C₆H₅OCH₃

Anisole

¹A^'

C_s

1216

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1217

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1218

C₆H₄Cl₂

1,4-dichlorobenzene

1219

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1220

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1221

C₆H₅COOH

benzoic acid

¹A^'

C_s

1222

C₃F₆

hexafluoropropene

1223

C₈H₁₈O

1-Octanol

1224

C₁₀H₈

naphthalene

¹A_g

D_2h

1225

C₁₀H₁₀

bullvalene

1226

C₁₀H₁₆

adamantane

¹A₁

T_d

1227

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1228

C₁₂H₁₀

biphenyl

¹A

D₂

1229

C₁₃H₁₀

Fluorene

1230

C₁₄H₁₄

Bibenzyl

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H^-	Hydrogen atom anion	h-
4	H₂^-	hydrogen diatomic anion	h2-
5	H₂⁺	Hydrogen cation	h2+
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li^-	Lithium atom anion	li-
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu^-	Copper atom anion	cu-
14	Cu⁺	Copper atom cation	cu+
15	LiH^-	lithium hydride anion	lih-
16	LiH⁺	lithium hydride cation	lih+
17	NaH^-	sodium hydride anion	nah-
18	NaH⁺	sodium hydride cation	nah+
19	KH⁺	Potassium hydrogen cation	kh+
20	CuH	Copper monohydride	cuh
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	CaH	Calcium monohydride	cah
32	CaH⁺	Calcium monohydride cation	cah+
33	TiH	Titanium monohydride	tih
34	ZnH	Zinc monohydride	znh
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	Sc	Scandium atom	sc
38	Sc⁺	Scandium cation	sc+
39	BH^-	boron monohydride anion	bh-
40	BH⁺	boron monohydride cation	bh+
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	ScH	Scandium monohydride	sch
44	ScH⁺	Scandium monohydride cation	sch+
45	BH₂^-	boron dihydride anion	bh2-
46	BH₂⁺	Boron dihydride cation	bh2+
47	AlH₂^-	aluminum dihydride anion	alh2-
48	AlH₂⁺	aluminum dihydride cation	alh2+
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	ScH₃	Scandium trihydride	sch3
52	GaH₃	Gallium trihydride	gah3
53	BH₄	borohydride	bh4
54	AlH₄^-	Aluminum tetrahydride anion	alh4-
55	C^-	Carbon atom anion	c-
56	Ti^-	Titanium atom anion	ti-
57	Ti⁺	Titanium atom cation	ti+
58	Sn	Tin atom	sn
59	Sn⁺	Tin cation	sn+
60	CH^-	methylidyne anion	ch-
61	CH⁺	Methylidyne cation	ch+
62	SiH^-	silicon monohydride anion	sih-
63	SiH⁺	silicon monohydride cation	sih+
64	GeH⁺	Germaniun monohyrdide cation	geh+
65	CH₂⁺	methylene cation	ch2+
66	SiH₂^-	silicon dihydride anion	sih2-
67	SiH₂⁺	silicon dihydride cation	sih2+
68	GeH₂^-	germylene anion	geh2-
69	CH₃^-	methyl anion	ch3-
70	CH₃⁺	methyl cation	ch3+
71	SiH₃^-	Silyl anion	sih3-
72	CD₄	methane-d4	cd4
73	CH₂D₂	methane-d2	ch2d2
74	CH₃D	methane-d	ch3d
75	CH₄^-	Methane anion	ch4-
76	CH₄⁺	Methane cation	ch4+
77	CHD₃	methane-d3	chd3
78	SiH₄⁺	Silane cation	sih4+
79	SnH₄	Stannane	snh4
80	N^-	Nitrogen atom anion	n-
81	P^-	Phosphorus atom anion	p-
82	P⁺	Phosphorus atom cation	p+
83	V	Vanadium atom	v
84	Sb	Antimony atom	sb
85	NH^-	Imidogen anion	nh-
86	NH⁺	imidogen cation	nh+
87	PH^-	phosphorus monohydride anion	ph-
88	PH⁺	phosphorus monohydride cation	ph+
89	AsH⁺	Arsenic monohydride cation	ash+
90	SbH	Antimony monohydride	sbh
91	NH₂^-	amino anion	nh2-
92	PH₂^-	Phosphino anion	ph2-
93	PH₂⁺	Phosphino cation	ph2+
94	AsH₂	Arsenic dihydride	ash2
95	AsH₂⁺	Arsenic dihydride cation	ash2+
96	NH₃^-	Ammonia anion	nh3-
97	NH₃⁺	ammonia cation	nh3+
98	SbH₃	Stibine	sbh3
99	NH₄⁺	ammonium cation	nh4+
100	PH₄⁺	phosphonium cation	ph4+
101	O^-	Oxygen atom anion	o-
102	S^-	Sulfur atom anion	s-
103	S⁺	Sulfur atom cation	s+
104	Cr	Chromium atom	cr
105	Te	Tellurium atom	te
106	Te⁺	Tellurium atom cation	te+
107	OH^-	hydroxide anion	oh-
108	TeH	Telluryl radical	teh
109	H₂S^-	Hydrogen sulfide anion	h2s-
110	H₂Te	Hydrogen Telluride	h2te
111	H₃O⁺	hydronium cation	h3o+
112	F^-	Fluorine atom anion	f-
113	Cl^-	Chlorine atom anion	cl-
114	Mn	Manganese atom	mn
115	I	Iodine atom	iodine
116	I^-	Iodine atom anion	iodine-
117	I⁺	Iodine atom cation	iodine+
118	HI	Hydrogen iodide	hi
119	HI⁺	Hydrogen iodide cation	hi+
120	H₂F⁺	dihydrogen fluoride cation	h2f+
121	H₂I⁺	Iodonium	h2i+
122	Ne^-	Neon atom anion	ne-
123	Ar^-	Argon atom anion	ar-
124	Ar⁺	Argon atom cation	ar+
125	Fe	Iron atom	fe
126	Xe	Xenon atom	xe
127	NeH	neon hydrogen	neh
128	NeH⁺	neon hydrogen cation	neh+
129	XeH⁺	Xenon, protonated	xeh+
130	H₂Ar	H2 Ar dimer	h2ar
131	Co	Cobalt atom	cobalt
132	Ni	Nickel atom	ni
133	Li₂^-	lithium diatomic anion	li2-
134	Li₂⁺	lithium diatomic cation	li2+
135	NaLi^-	lithium sodium anion	lina-
136	NaLi⁺	lithium sodium cation	lina+
137	LiK	Lithium Potassium	lik
138	Na₂⁺	sodium diatomic cation	na2+
139	NaK	Sodium Potassium	nak
140	NaK⁺	Sodium Potassium diatomic cation	nak+
141	Cu₂	Copper diatomic	cu2
142	LiBe	Lithium Beryllium	libe
143	LiMg	Lithium magnesium	limg
144	NaBe	Sodium Beryllium	nabe
145	NaMg	Sodium Magnesium	namg
146	Be₂	Beryllium diatomic	be2
147	Be₂^-	Beryllium diatomic anion	be2-
148	Be₂⁺	Beryllium diatomic cation	be2+
149	BeMg	Beryllium Magnesium	bemg
150	Mg₂^-	magnesium diatomic anion	mg2-
151	Mg₂⁺	magnesium diatomic cation	mg2+
152	Ca₂	Calcium diatomic	ca2
153	LiB	Lithium boride	lib
154	NaAl	Sodium aluminum	naal
155	BeB	Beryllium monoboride	beb
156	B₂^-	Boron diatomic anion	b2-
157	B₂⁺	Boron diatomic cation	b2+
158	BAl	Boron Aluminum	bal
159	Al₂^-	aluminum diatomic anion	al2-
160	Al₂⁺	aluminum diatomic cation	al2+
161	BGa	Boron Gallium	bga
162	AlGa	Aluminum Gallium	alga
163	Ga₂	Gallium diatomic	ga2
164	LiBH₄	Lithium borohydride	libh4
165	HBHHBH	Diborane(4) C2V	hbhhbh
166	Al₂H₆	dialane	al2h6
167	Ga₂H₆	digallane	ga2h6
168	LiC	Lithium Carbide	lic
169	BeC	Beryllium Carbide	bec
170	BC	boron monocarbide	bc
171	BC^-	boron monocarbide anion	bc-
172	BC⁺	boron monocarbide cation	bc+
173	AlC	Aluminum carbide	alc
174	C₂^-	carbon diatomic anion	c2-
175	C₂⁺	carbon diatomic cation	c2+
176	SiC	silicon monocarbide	sic
177	SiC^-	silicon monocarbide anion	sic-
178	SiC⁺	silicon monocarbide cation	sic+
179	Si₂^-	silcon diatomic anion	si2-
180	Si₂⁺	silcon diatomic cation	si2+
181	Ge₂	Germanium diatomic	ge2
182	C₂H⁺	Ethynyl cation	c2h+
183	ZnCH₂	Zinc methylene	znch2
184	CuCH₃	monomethyl copper	cuch3
185	ZnCH₃	Zinc monomethyl	znch3
186	CH₂BH	methyleneborane	ch2bh
187	C₂H₃^-	vinyl anion	c2h3-
188	C₂H₄^-	Ethylene anion	c2h4-
189	CH₃CH	methylmethylene	ch3ch
190	CH₂SiH₂	silaethylene	ch2sih2
191	CH₃BH₂	methylborane	ch3bh2
192	C₂H₅^-	Ethyl anion	c2h5-
193	C₂H₅⁺	Ethyl cation	c2h5+
194	C₂H₆⁺	ethane cation	c2h6+
195	GeH₃CH₃	methyl germane	geh3ch3
196	C₂H₇⁺	Ethane, protonated	c2h7+
197	LiN⁺	Lithium Nitride cation	lin+
198	BeN	Beryllium mononitride	ben
199	BeN^-	Beryllium mononitride anion	ben-
200	BeN⁺	Beryllium mononitride cation	ben+
201	BN^-	boron nitride anion	bn-
202	AlN^-	aluminum mononitride anion	aln-
203	AlN⁺	aluminum mononitride cation	aln+
204	BP	Boron monophosphide	bp
205	AlP	Aluminum monophosphide	alp
206	GaN	Gallium mononitride	gan
207	GaP	Gallium monophosphide	gap
208	BN⁺	boron nitride cation	bn+
209	CN^-	cyanide anion	cn-
210	CN⁺	Cyano cation	cn+
211	CP^-	carbon monophosphide anion	cp-
212	CP⁺	carbon monophosphide cation	cp+
213	SiN^-	silicon mononitride anion	sin-
214	SiN⁺	silicon mononitride cation	sin+
215	SiP^-	Silicon monophosphide anion	sip-
216	SiP⁺	Silicon monophosphide cation	sip+
217	TiN	Titanium mononitride	tin
218	N₂^-	nitrogen diatomic anion	n2-
219	N₂⁺	diatomic nitrogen cation	n2+
220	PN^-	phosphorus nitride anion	pn-
221	PN⁺	phosphorus nitride cation	pn+
222	P₂^-	phosphorus diatomic anion	p2-
223	P₂⁺	phosphorus diatomic cation	p2+
224	AsN	Arsenic mononitride	asn
225	AsP	Arsenic monophosphide	asp
226	SbN	Antimony nitride	sbn
227	As₂	Arsenic diatomic	as2
228	HNB	hydrogen nitrogen boron	hnb
229	HCN^-	Hydrogen cyanide anion	hcn-
230	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
231	CNH₂	Aminomethylidyne radical	cnh2
232	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
233	H₂CN	Dihydrogen cyanide radical	h2cn
234	H₂CN⁺	hydrocyanonium cation	h2cn+
235	HCNH	methyleneazane	hcnh
236	HCNH⁺	N-protonated HCN	hcnh+
237	N₂H₂	(Z)-Diazene	n2h2z
238	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
239	N₂H₄⁺	hydrazine cation	n2h4+
240	CH₃NH₂⁺	methyl amine cation	ch3nh2+
241	N₂H₅⁺	protonated hydrazine	n2h5+
242	CH₃NH₃⁺	protonated methylamine	ch3nh3+
243	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
244	NH₃NH₃	Ammonia Dimer	nh3nh3
245	LiO^-	lithium oxide anion	lio-
246	LiO⁺	lithium oxide cation	lio+
247	LiS	Lithium monosulfide	lis
248	LiS⁺	Lithium sulfide cation	lis+
249	NaO^-	sodium oxide anion	nao-
250	NaO⁺	sodium oxide cation	nao+
251	KO	Potassium monoxide	ko
252	KO⁺	Potassium monoxide cation	ko+
253	NaS	Sodium sulfide	nas
254	BeO^-	Beryllium monoxide anion	beo-
255	BeO⁺	Beryllium monoxide cation	beo+
256	MgO^-	magnesium oxide anion	mgo-
257	MgO⁺	magnesium oxide cation	mgo+
258	MgS^-	magnesium sulfide anion	mgs-
259	MgS⁺	magnesium sulfide cation	mgs+
260	ZnO	zinc monoxide	zno
261	ZnS	Zinc sulfide	zns
262	BeS^-	Beryllium monosulfide anion	bes-
263	BeS⁺	Beryllium monosulfide cation	bes+
264	BO^-	boron monoxide anion	bo-
265	AlO^-	Aluminum monoxide anion	alo-
266	AlO⁺	aluminum monoxide cation	alo+
267	BS^-	boron monosulfide anion	bs-
268	BS⁺	boron monosulfide cation	bs+
269	AlS^-	aluminum monosulfide anion	als-
270	AlS⁺	aluminum monosulfide cation	als+
271	ScO	Scandium monoxide	sco
272	BO⁺	boron monoxide cation	bo+
273	CS^-	carbon monosulfide anion	cs-
274	CS⁺	carbon monosulfide cation	cs+
275	SiO^-	silicon monoxide anion	sio-
276	SiO⁺	silicon monoxide cation	sio+
277	SiS^-	silicon monosulfide anion	sis-
278	SiS⁺	silicon monosulfide cation	sis+
279	TiO	Titanium monoxide	tio
280	CSe^-	Carbon monoselenide anion	cse-
281	CSe⁺	Carbon monoselenide cation	cse+
282	GeO⁺	Germanium monoxide cation	geo+
283	GeS	Germanium monosulfide	ges
284	NS^-	nitrogen sulfide anion	ns-
285	NS⁺	nitrogen sulfide cation	ns+
286	PO^-	phosphorus monoxide anion	po-
287	PO⁺	phosphorus monoxide cation	po+
288	PS^-	phosphorus monosulfide anion	ps-
289	PS⁺	phosphorus monosulfide cation	ps+
290	VO	Vanadium monoxide	vo
291	AsO	Arsenic monoxide	aso
292	O₂^-	oxygen diatomic anion	o2-
293	O₂⁺	diatomic oxygen cation	o2+
294	SO^-	sulfur monoxide anion	so-
295	S₂^-	sulfur diatomic anion	s2-
296	S₂⁺	sulfur diatomic cation	s2+
297	SeO^-	selenium monoxide anion	seo-
298	SeO⁺	selenium monoxide cation	seo+
299	SeS	Selenium monosulfide	ses
300	SeS^-	selenium monosulfide anion	ses-
301	SeS⁺	selenium monosulfide cation	ses+
302	TeO	Tellurium monoxide	teo
303	Se₂^-	selenium diatomic anion	se2-
304	Se₂⁺	selenium diatomic cation	se2+
305	Te₂	Tellurium diatomic	te2
306	CaOH	Calcium monohydroxide	caoh
307	COH⁺	Carbon Monoxide, protonated	coh+
308	HCS^-	Thioformyl anion	hcs-
309	HCS⁺	Thioformyl cation	hcs+
310	HNO^-	Nitrosyl hydride anion	hno-
311	NOH	Hydroxyimidogen	noh
312	NOH⁺	O-protonated nitric oxide	noh+
313	HNS	Sulfur imide	hns
314	HNS^-	Sulfur imide anion	hns-
315	HO₂^-	Hydroperoxy anion	ho2-
316	HO₂⁺	Hydroperoxy cation	ho2+
317	HS₂	Thiosulfeno radical	hs2
318	HOCH	hydroxycarbene	hoch
319	H₂CS⁺	thioformaldehyde cation	h2cs+
320	H₂NO	nitroxide	h2no
321	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
322	H₂S₂⁺	hydrogen disulfide cation	h2s2+
323	CH₃O⁺	Methoxy cation	ch3o+
324	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
325	NH₃O	Ammonia Oxide	nh3o
326	H₂POH	Phosphinous acid	h2poh
327	H₃PO	Phosphine oxide	h3po
328	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
329	CH₃OH^-	Methyl alcohol anion	ch3oh-
330	CH₃SH⁺	Methanethiol cation	ch3sh+
331	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
332	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
333	H₂ONH₃	Water Ammonia Dimer	h2onh3
334	LiCl^-	lithium chloride anion	licl-
335	LiCl⁺	lithium chloride cation	licl+
336	NaF^-	sodium fluoride anion	naf-
337	NaCl^-	sodium chloride anion	nacl-
338	NaCl⁺	sodium chloride cation	nacl+
339	LiBr^-	lithium bromide anion	libr-
340	LiBr⁺	lithium bromide cation	libr+
341	NaBr^-	sodium bromide anion	nabr-
342	NaBr⁺	sodium bromide cation	nabr+
343	LiI	Lithium Iodide	lii
344	NaI	Sodium Iodide	nai
345	KI	Potassium Iodide	ki
346	LiF^-	lithium fluoride anion	lif-
347	BeF^-	Beryllium monofluoride anion	bef-
348	BeF⁺	Beryllium monofluoride cation	bef+
349	MgF^-	magnesium fluoride anion	mgf-
350	MgF⁺	magnesium fluoride cation	mgf+
351	CaF	Calcium monofluoride	caf
352	MgCl^-	magnesium monochloride anion	mgcl-
353	MgCl⁺	magnesium monochloride cation	mgcl+
354	CaCl	calcium monochloride	cacl
355	TiCl	Titanium Monochloride	ticl
356	ZnF	Zinc monofluoride	znf
357	ZnF^-	Zinc monofluoride anion	znf-
358	ZnF⁺	Zinc monofluoride cation	znf+
359	ZnCl	Zinc monochloride	zncl
360	BeCl^-	beryllium monochloride anion	becl-
361	BeCl⁺	beryllium monochloride cation	becl+
362	BF^-	Boron monofluoride anion	bf-
363	BF⁺	Boron monofluoride cation	bf+
364	AlF^-	Aluminum monofluoride anion	alf-
365	AlF⁺	Aluminum monofluoride cation	alf+
366	BCl^-	boron monochloride anion	bcl-
367	BCl⁺	boron monochloride cation	bcl+
368	AlCl	Aluminum monochloride	alcl
369	AlCl^-	aluminum monochloride anion	alcl-
370	AlCl⁺	aluminum monochloride cation	alcl+
371	ScF	Scandium monofluoride	scf
372	BBr	Boron monobromide	bbr
373	GaF⁺	Gallium monofluoride cation	gaf+
374	GaCl⁺	Gallium monochloride cation	gacl+
375	AlI	Aluminum monoiodide	ali
376	CF^-	carbon monofluoride anion	cf-
377	CF⁺	carbon monofluoride cation	cf+
378	CCl^-	carbon monochloride anion	ccl-
379	CCl⁺	carbon monochloride cation	ccl+
380	SiF^-	silicon monofluoride anion	sif-
381	SiF⁺	silicon monofluoride cation	sif+
382	SiCl^-	silicon monochloride anion	sicl-
383	SiCl⁺	silicon monochloride cation	sicl+
384	GeF⁺	Germanium monofluoride cation	gef+
385	NF^-	nitrogen monofluorine anion	nf-
386	NF⁺	nitrogen monofluoirde cation	nf+
387	NCl^-	nitrogen monochloride anion	ncl-
388	NCl⁺	nitrogen monochloride cation	ncl+
389	PF^-	phosphorus monofluoride anion	pf-
390	PF⁺	phosphorus monofluoride cation	pf+
391	PCl^-	phosphorus monochloride anion	pcl-
392	PCl⁺	phosphorus monochloride cation	pcl+
393	AsF	Arsenic monofluoride	asf
394	NBr	nitrogen monobromide	nbr
395	AsCl	Arsenic monochloride	ascl
396	SbF	Antimony monofluoride	sbf
397	SbCl	Antimony monochloride	sbcl
398	FO^-	flourine oxide anion	fo-
399	FO⁺	fluorine monoxide cation	fo+
400	ClO^-	chlorine monoxide anion	clo-
401	SF^-	sulfur monofluoride anion	sf-
402	SCl^-	sulfur monochloride anion	scl-
403	BrO^-	Bromine monoxide anion	bro-
404	SeF	Selenium monofluoride	sef
405	SeCl	Selenium monochloride	secl
406	IO	Iodine monoxide	io
407	F₂^-	flourine diatomic anion	f2-
408	ClF^-	clorine monofluoride anion	clf-
409	Cl₂^-	chlorine diatomic anion	cl2-
410	BrF^-	bromine fluoride anion	brf-
411	BrF⁺	bromine fluoride cation	brf+
412	BrCl^-	bromine chloride anion	brcl-
413	BrCl⁺	bromine chloride cation	brcl+
414	IF	Iodine monofluoride	if
415	ICl	Iodine monochloride	icl
416	IBr	Iodine monobromide	ibr
417	I₂	Iodine diatomic	i2
418	I₂⁺	Iodine diatomic cation	i2+
419	HCCl	Chloromethylene	hccl
420	CHBr	bromomethylene	chbr
421	HOBr⁺	Hypobromous acid cation	hobr+
422	HOI	Hypoiodous acid	hoi
423	FHF	Hydrogen difluoride	fhf
424	FHF^-	Hydrogen difluoride anion	fhf-
425	NH₂F	monofluoroamine	nh2f
426	H₂F₂	Hydrogen fluoride dimer	h2f2
427	CD₃F	methylfluoride-d3	cd3f
428	CD₃Cl	methyl chloride d3	cd3cl
429	SiH₃Br	bromosilane	sih3br
430	CH₃I	methyl iodide	ch3i
431	SiH₃I	Silyl Iodide	sih3i
432	Ne₂	Neon diatomic	ne2
433	Ne₂⁺	Neon diatomic cation	ne2+
434	Ar₂⁺	Argon diatomic cation	ar2+
435	Li₃	Lithium trimer	li3
436	Li₃⁺	Lithium trimer cation	li3+
437	C₃⁺	carbon trimer cation	c3+
438	C₃H₃	cyclopropenyl radical	cpr
439	C₃H₃^-	Propargyl anion	c3h3-
440	C₃H₃⁺	cyclopropenyl cation	cpr+
441	C₃H₃⁺	Propargyl cation	c3h3+
442	C₃H₅⁺	Allyl cation	allyl+
443	CH₃CHCH	1-propenyl radical	ch3chch
444	Zn(CH₃)₂	dimethyl zinc	dmz
445	C₃H₇⁺	cyclopropane, protonated	c3h7+
446	SiH₂(CH₃)₂	dimethylsilane	dms
447	NaCN	Sodium Cyanide	nacn
448	CuCN	Copper cyanide	cucn
449	CN₂	3H-Diazirin-3-ylidene	cn2
450	NCN	Cyanoimidogen	ncn
451	N₃^-	azide anion	n3-
452	N₃⁺	azide cation	n3+
453	HCCN	cyanomethylene	hccn
454	HCNN	diazomethyl radical	hcnn
455	CH₂N₂	diazirine	ch2n2
456	CH₃CN⁺	Acetonitrile cation	ch3cn+
457	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
458	NCNH₃⁺	Cyanamide, protonated	ncnh3+
459	CH₂CHNH	vinylazine	ch2chnh
460	CH₃CHN	methylmethaniminyl radical	ch3chn
461	CH₂CHNH₂	aminoethene	aminoethene
462	CH₂NCH₃	N-methylmethanimine	nmm
463	CH₃CHNH	ethanimine	ethanimine
464	NH₂BHNH₂	diaminoborane	nh2bhnh2
465	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
466	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
467	CH₃PHCH₃	dimethylphosphine	ch3phch3
468	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
469	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
470	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
471	Li₂O⁺	dilithium oxide cation	li2o+
472	Li₂S	dilithium sulfide	li2s
473	CNO^-	fulminate	cno-
474	NCO^-	cyanate	nco-
475	SCN	thiocyanato radical	scn
476	SCN^-	thiocyanide anion	scn-
477	BO₂^-	Boron dioxide anion	bo2-
478	BO₂⁺	Boron dioxide cation	bo2+
479	N₂O^-	Nitrous oxide anion	n2o-
480	N₂O⁺	Nitrous oxide cation	n2o+
481	NNS	Nitrogen sulfide	nns
482	PPO	Phosphorus oxide phosphide	ppo
483	CO₂^-	Carbon dioxide anion	co2-
484	CO₂⁺	Carbon dioxide cation	co2+
485	OCS⁺	Carbonyl sulfide cation	cos+
486	CS₂^-	Carbon disulfide anion	cs2-
487	CS₂⁺	Carbon disulfide cation	cs2+
488	TiO₂	Titanium dioxide	tio2
489	SiS₂	Silicon disulfide	sis2
490	GeS₂	Germanium disulfide	ges2
491	CSe₂	Carbon diselenide	cse2
492	SCTe	Carbon sulfide Telluride	scte
493	NO₂^-	Nitrogen dioxide anion	no2-
494	NO₂⁺	Nitrogen dioxide cation	no2+
495	PO₂^-	Phosphorus dioxide anion	po2-
496	PO₂⁺	Phosphorus dioxide cation	po2+
497	AsO₂	Aresenic dioxide	aso2
498	O₃^-	Ozone anion	o3-
499	O₃⁺	Ozone cation	o3+
500	SO₂^-	Sulfur dioxide anion	so2-

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H^-

Hydrogen atom anion

H₂^-

hydrogen diatomic anion

h2-

H₂⁺

Hydrogen cation

h2+

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li^-

Lithium atom anion

li-

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

LiH⁺

lithium hydride cation

lih+

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

BH₄

borohydride

bh4

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₂⁺

methylene cation

ch2+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

Antimony atom

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

NH₃^-

Ammonia anion

nh3-

NH₃⁺

ammonia cation

nh3+

SbH₃

Stibine

sbh3

NH₄⁺

ammonium cation

nh4+

100

PH₄⁺

phosphonium cation

ph4+

101

O^-

Oxygen atom anion

102

S^-

Sulfur atom anion

103

S⁺

Sulfur atom cation

104

Chromium atom

105

Tellurium atom

106

Te⁺

Tellurium atom cation

te+

107

OH^-

hydroxide anion

oh-

108

TeH

Telluryl radical

teh

109

H₂S^-

Hydrogen sulfide anion

h2s-

110

H₂Te

Hydrogen Telluride

h2te

111

H₃O⁺

hydronium cation

h3o+

112

F^-

Fluorine atom anion

113

Cl^-

Chlorine atom anion

cl-

114

Manganese atom

115

Iodine atom

iodine

116

I^-

Iodine atom anion

iodine-

117

I⁺

Iodine atom cation

iodine+

118

Hydrogen iodide

119

HI⁺

Hydrogen iodide cation

hi+

120

H₂F⁺

dihydrogen fluoride cation

h2f+

121

H₂I⁺

Iodonium

h2i+

122

Ne^-

Neon atom anion

ne-

123

Ar^-

Argon atom anion

ar-

124

Ar⁺

Argon atom cation

ar+

125

Iron atom

126

Xenon atom

127

NeH

neon hydrogen

neh

128

NeH⁺

neon hydrogen cation

neh+

129

XeH⁺

Xenon, protonated

xeh+

130

H₂Ar

H2 Ar dimer

h2ar

131

Cobalt atom

cobalt

132

Nickel atom

133

Li₂^-

lithium diatomic anion

li2-

134

Li₂⁺

lithium diatomic cation

li2+

135

NaLi^-

lithium sodium anion

lina-

136

NaLi⁺

lithium sodium cation

lina+

137

LiK

Lithium Potassium

lik

138

Na₂⁺

sodium diatomic cation

na2+

139

NaK

Sodium Potassium

nak

140

NaK⁺

Sodium Potassium diatomic cation

nak+

141

Cu₂

Copper diatomic

cu2

142

LiBe

Lithium Beryllium

libe

143

LiMg

Lithium magnesium

limg

144

NaBe

Sodium Beryllium

nabe

145

NaMg

Sodium Magnesium

namg

146

Be₂

Beryllium diatomic

be2

147

Be₂^-

Beryllium diatomic anion

be2-

148

Be₂⁺

Beryllium diatomic cation

be2+

149

BeMg

Beryllium Magnesium

bemg

150

Mg₂^-

magnesium diatomic anion

mg2-

151

Mg₂⁺

magnesium diatomic cation

mg2+

152

Ca₂

Calcium diatomic

ca2

153

LiB

Lithium boride

lib

154

NaAl

Sodium aluminum

naal

155

BeB

Beryllium monoboride

beb

156

B₂^-

Boron diatomic anion

b2-

157

B₂⁺

Boron diatomic cation

b2+

158

BAl

Boron Aluminum

bal

159

Al₂^-

aluminum diatomic anion

al2-

160

Al₂⁺

aluminum diatomic cation

al2+

161

BGa

Boron Gallium

bga

162

AlGa

Aluminum Gallium

alga

163

Ga₂

Gallium diatomic

ga2

164

LiBH₄

Lithium borohydride

libh4

165

HBHHBH

Diborane(4) C2V

hbhhbh

166

Al₂H₆

dialane

al2h6

167

Ga₂H₆

digallane

ga2h6

168

LiC

Lithium Carbide

lic

169

BeC

Beryllium Carbide

bec

170

boron monocarbide

171

BC^-

boron monocarbide anion

bc-

172

BC⁺

boron monocarbide cation

bc+

173

AlC

Aluminum carbide

alc

174

C₂^-

carbon diatomic anion

c2-

175

C₂⁺

carbon diatomic cation

c2+

176

SiC

silicon monocarbide

sic

177

SiC^-

silicon monocarbide anion

sic-

178

SiC⁺

silicon monocarbide cation

sic+

179

Si₂^-

silcon diatomic anion

si2-

180

Si₂⁺

silcon diatomic cation

si2+

181

Ge₂

Germanium diatomic

ge2

182

C₂H⁺

Ethynyl cation

c2h+

183

ZnCH₂

Zinc methylene

znch2

184

CuCH₃

monomethyl copper

cuch3

185

ZnCH₃

Zinc monomethyl

znch3

186

CH₂BH

methyleneborane

ch2bh

187

C₂H₃^-

vinyl anion

c2h3-

188

C₂H₄^-

Ethylene anion

c2h4-

189

CH₃CH

methylmethylene

ch3ch

190

CH₂SiH₂

silaethylene

ch2sih2

191

CH₃BH₂

methylborane

ch3bh2

192

C₂H₅^-

Ethyl anion

c2h5-

193

C₂H₅⁺

Ethyl cation

c2h5+

194

C₂H₆⁺

ethane cation

c2h6+

195

GeH₃CH₃

methyl germane

geh3ch3

196

C₂H₇⁺

Ethane, protonated

c2h7+

197

LiN⁺

Lithium Nitride cation

lin+

198

BeN

Beryllium mononitride

ben

199

BeN^-

Beryllium mononitride anion

ben-

200

BeN⁺

Beryllium mononitride cation

ben+

201

BN^-

boron nitride anion

bn-

202

AlN^-

aluminum mononitride anion

aln-

203

AlN⁺

aluminum mononitride cation

aln+

204

Boron monophosphide

205

AlP

Aluminum monophosphide

alp

206

GaN

Gallium mononitride

gan

207

GaP

Gallium monophosphide

gap

208

BN⁺

boron nitride cation

bn+

209

CN^-

cyanide anion

cn-

210

CN⁺

Cyano cation

cn+

211

CP^-

carbon monophosphide anion

cp-

212

CP⁺

carbon monophosphide cation

cp+

213

SiN^-

silicon mononitride anion

sin-

214

SiN⁺

silicon mononitride cation

sin+

215

SiP^-

Silicon monophosphide anion

sip-

216

SiP⁺

Silicon monophosphide cation

sip+

217

TiN

Titanium mononitride

tin

218

N₂^-

nitrogen diatomic anion

n2-

219

N₂⁺

diatomic nitrogen cation

n2+

220

PN^-

phosphorus nitride anion

pn-

221

PN⁺

phosphorus nitride cation

pn+

222

P₂^-

phosphorus diatomic anion

p2-

223

P₂⁺

phosphorus diatomic cation

p2+

224

AsN

Arsenic mononitride

asn

225

AsP

Arsenic monophosphide

asp

226

SbN

Antimony nitride

sbn

227

As₂

Arsenic diatomic

as2

228

HNB

hydrogen nitrogen boron

hnb

229

HCN^-

Hydrogen cyanide anion

hcn-

230

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

231

CNH₂

Aminomethylidyne radical

cnh2

232

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

233

H₂CN

Dihydrogen cyanide radical

h2cn

234

H₂CN⁺

hydrocyanonium cation

h2cn+

235

HCNH

methyleneazane

hcnh

236

HCNH⁺

N-protonated HCN

hcnh+

237

N₂H₂

(Z)-Diazene

n2h2z

238

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

239

N₂H₄⁺

hydrazine cation

n2h4+

240

CH₃NH₂⁺

methyl amine cation

ch3nh2+

241

N₂H₅⁺

protonated hydrazine

n2h5+

242

CH₃NH₃⁺

protonated methylamine

ch3nh3+

243

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

244

NH₃NH₃

Ammonia Dimer

nh3nh3

245

LiO^-

lithium oxide anion

lio-

246

LiO⁺

lithium oxide cation

lio+

247

LiS

Lithium monosulfide

lis

248

LiS⁺

Lithium sulfide cation

lis+

249

NaO^-

sodium oxide anion

nao-

250

NaO⁺

sodium oxide cation

nao+

251

Potassium monoxide

252

KO⁺

Potassium monoxide cation

ko+

253

NaS

Sodium sulfide

nas

254

BeO^-

Beryllium monoxide anion

beo-

255

BeO⁺

Beryllium monoxide cation

beo+

256

MgO^-

magnesium oxide anion

mgo-

257

MgO⁺

magnesium oxide cation

mgo+

258

MgS^-

magnesium sulfide anion

mgs-

259

MgS⁺

magnesium sulfide cation

mgs+

260

ZnO

zinc monoxide

zno

261

ZnS

Zinc sulfide

zns

262

BeS^-

Beryllium monosulfide anion

bes-

263

BeS⁺

Beryllium monosulfide cation

bes+

264

BO^-

boron monoxide anion

bo-

265

AlO^-

Aluminum monoxide anion

alo-

266

AlO⁺

aluminum monoxide cation

alo+

267

BS^-

boron monosulfide anion

bs-

268

BS⁺

boron monosulfide cation

bs+

269

AlS^-

aluminum monosulfide anion

als-

270

AlS⁺

aluminum monosulfide cation

als+

271

ScO

Scandium monoxide

sco

272

BO⁺

boron monoxide cation

bo+

273

CS^-

carbon monosulfide anion

cs-

274

CS⁺

carbon monosulfide cation

cs+

275

SiO^-

silicon monoxide anion

sio-

276

SiO⁺

silicon monoxide cation

sio+

277

SiS^-

silicon monosulfide anion

sis-

278

SiS⁺

silicon monosulfide cation

sis+

279

TiO

Titanium monoxide

tio

280

CSe^-

Carbon monoselenide anion

cse-

281

CSe⁺

Carbon monoselenide cation

cse+

282

GeO⁺

Germanium monoxide cation

geo+

283

GeS

Germanium monosulfide

ges

284

NS^-

nitrogen sulfide anion

ns-

285

NS⁺

nitrogen sulfide cation

ns+

286

PO^-

phosphorus monoxide anion

po-

287

PO⁺

phosphorus monoxide cation

po+

288

PS^-

phosphorus monosulfide anion

ps-

289

PS⁺

phosphorus monosulfide cation

ps+

290

Vanadium monoxide

291

AsO

Arsenic monoxide

aso

292

O₂^-

oxygen diatomic anion

o2-

293

O₂⁺

diatomic oxygen cation

o2+

294

SO^-

sulfur monoxide anion

so-

295

S₂^-

sulfur diatomic anion

s2-

296

S₂⁺

sulfur diatomic cation

s2+

297

SeO^-

selenium monoxide anion

seo-

298

SeO⁺

selenium monoxide cation

seo+

299

SeS

Selenium monosulfide

ses

300

SeS^-

selenium monosulfide anion

ses-

301

SeS⁺

selenium monosulfide cation

ses+

302

TeO

Tellurium monoxide

teo

303

Se₂^-

selenium diatomic anion

se2-

304

Se₂⁺

selenium diatomic cation

se2+

305

Te₂

Tellurium diatomic

te2

306

CaOH

Calcium monohydroxide

caoh

307

COH⁺

Carbon Monoxide, protonated

coh+

308

HCS^-

Thioformyl anion

hcs-

309

HCS⁺

Thioformyl cation

hcs+

310

HNO^-

Nitrosyl hydride anion

hno-

311

NOH

Hydroxyimidogen

noh

312

NOH⁺

O-protonated nitric oxide

noh+

313

HNS

Sulfur imide

hns

314

HNS^-

Sulfur imide anion

hns-

315

HO₂^-

Hydroperoxy anion

ho2-

316

HO₂⁺

Hydroperoxy cation

ho2+

317

HS₂

Thiosulfeno radical

hs2

318

HOCH

hydroxycarbene

hoch

319

H₂CS⁺

thioformaldehyde cation

h2cs+

320

H₂NO

nitroxide

h2no

321

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

322

H₂S₂⁺

hydrogen disulfide cation

h2s2+

323

CH₃O⁺

Methoxy cation

ch3o+

324

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

325

NH₃O

Ammonia Oxide

nh3o

326

H₂POH

Phosphinous acid

h2poh

327

H₃PO

Phosphine oxide

h3po

328

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

329

CH₃OH^-

Methyl alcohol anion

ch3oh-

330

CH₃SH⁺

Methanethiol cation

ch3sh+

331

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

332

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

333

H₂ONH₃

Water Ammonia Dimer

h2onh3

334

LiCl^-

lithium chloride anion

licl-

335

LiCl⁺

lithium chloride cation

licl+

336

NaF^-

sodium fluoride anion

naf-

337

NaCl^-

sodium chloride anion

nacl-

338

NaCl⁺

sodium chloride cation

nacl+

339

LiBr^-

lithium bromide anion

libr-

340

LiBr⁺

lithium bromide cation

libr+

341

NaBr^-

sodium bromide anion

nabr-

342

NaBr⁺

sodium bromide cation

nabr+

343

LiI

Lithium Iodide

lii

344

NaI

Sodium Iodide

nai

345

Potassium Iodide

346

LiF^-

lithium fluoride anion

lif-

347

BeF^-

Beryllium monofluoride anion

bef-

348

BeF⁺

Beryllium monofluoride cation

bef+

349

MgF^-

magnesium fluoride anion

mgf-

350

MgF⁺

magnesium fluoride cation

mgf+

351

CaF

Calcium monofluoride

caf

352

MgCl^-

magnesium monochloride anion

mgcl-

353

MgCl⁺

magnesium monochloride cation

mgcl+

354

CaCl

calcium monochloride

cacl

355

TiCl

Titanium Monochloride

ticl

356

ZnF

Zinc monofluoride

znf

357

ZnF^-

Zinc monofluoride anion

znf-

358

ZnF⁺

Zinc monofluoride cation

znf+

359

ZnCl

Zinc monochloride

zncl

360

BeCl^-

beryllium monochloride anion

becl-

361

BeCl⁺

beryllium monochloride cation

becl+

362

BF^-

Boron monofluoride anion

bf-

363

BF⁺

Boron monofluoride cation

bf+

364

AlF^-

Aluminum monofluoride anion

alf-

365

AlF⁺

Aluminum monofluoride cation

alf+

366

BCl^-

boron monochloride anion

bcl-

367

BCl⁺

boron monochloride cation

bcl+

368

AlCl

Aluminum monochloride

alcl

369

AlCl^-

aluminum monochloride anion

alcl-

370

AlCl⁺

aluminum monochloride cation

alcl+

371

ScF

Scandium monofluoride

scf

372

BBr

Boron monobromide

bbr

373

GaF⁺

Gallium monofluoride cation

gaf+

374

GaCl⁺

Gallium monochloride cation

gacl+

375

AlI

Aluminum monoiodide

ali

376

CF^-

carbon monofluoride anion

cf-

377

CF⁺

carbon monofluoride cation

cf+

378

CCl^-

carbon monochloride anion

ccl-

379

CCl⁺

carbon monochloride cation

ccl+

380

SiF^-

silicon monofluoride anion

sif-

381

SiF⁺

silicon monofluoride cation

sif+

382

SiCl^-

silicon monochloride anion

sicl-

383

SiCl⁺

silicon monochloride cation

sicl+

384

GeF⁺

Germanium monofluoride cation

gef+

385

NF^-

nitrogen monofluorine anion

nf-

386

NF⁺

nitrogen monofluoirde cation

nf+

387

NCl^-

nitrogen monochloride anion

ncl-

388

NCl⁺

nitrogen monochloride cation

ncl+

389

PF^-

phosphorus monofluoride anion

pf-

390

PF⁺

phosphorus monofluoride cation

pf+

391

PCl^-

phosphorus monochloride anion

pcl-

392

PCl⁺

phosphorus monochloride cation

pcl+

393

AsF

Arsenic monofluoride

asf

394

NBr

nitrogen monobromide

nbr

395

AsCl

Arsenic monochloride

ascl

396

SbF

Antimony monofluoride

sbf

397

SbCl

Antimony monochloride

sbcl

398

FO^-

flourine oxide anion

fo-

399

FO⁺

fluorine monoxide cation

fo+

400

ClO^-

chlorine monoxide anion

clo-

401

SF^-

sulfur monofluoride anion

sf-

402

SCl^-

sulfur monochloride anion

scl-

403

BrO^-

Bromine monoxide anion

bro-

404

SeF

Selenium monofluoride

sef

405

SeCl

Selenium monochloride

secl

406

Iodine monoxide

407

F₂^-

flourine diatomic anion

f2-

408

ClF^-

clorine monofluoride anion

clf-

409

Cl₂^-

chlorine diatomic anion

cl2-

410

BrF^-

bromine fluoride anion

brf-

411

BrF⁺

bromine fluoride cation

brf+

412

BrCl^-

bromine chloride anion

brcl-

413

BrCl⁺

bromine chloride cation

brcl+

414

Iodine monofluoride

415

ICl

Iodine monochloride

icl

416

IBr

Iodine monobromide

ibr

417

I₂

Iodine diatomic

418

I₂⁺

Iodine diatomic cation

i2+

419

HCCl

Chloromethylene

hccl

420

CHBr

bromomethylene

chbr

421

HOBr⁺

Hypobromous acid cation

hobr+

422

HOI

Hypoiodous acid

hoi

423

FHF

Hydrogen difluoride

fhf

424

FHF^-

Hydrogen difluoride anion

fhf-

425

NH₂F

monofluoroamine

nh2f

426

H₂F₂

Hydrogen fluoride dimer

h2f2

427

CD₃F

methylfluoride-d3

cd3f

428

CD₃Cl

methyl chloride d3

cd3cl

429

SiH₃Br

bromosilane

sih3br

430

CH₃I

methyl iodide

ch3i

431

SiH₃I

Silyl Iodide

sih3i

432

Ne₂

Neon diatomic

ne2

433

Ne₂⁺

Neon diatomic cation

ne2+

434

Ar₂⁺

Argon diatomic cation

ar2+

435

Li₃

Lithium trimer

li3

436

Li₃⁺

Lithium trimer cation

li3+

437

C₃⁺

carbon trimer cation

c3+

438

C₃H₃

cyclopropenyl radical

cpr

439

C₃H₃^-

Propargyl anion

c3h3-

440

C₃H₃⁺

cyclopropenyl cation

cpr+

441

C₃H₃⁺

Propargyl cation

c3h3+

442

C₃H₅⁺

Allyl cation

allyl+

443

CH₃CHCH

1-propenyl radical

ch3chch

444

Zn(CH₃)₂

dimethyl zinc

dmz

445

C₃H₇⁺

cyclopropane, protonated

c3h7+

446

SiH₂(CH₃)₂

dimethylsilane

dms

447

NaCN

Sodium Cyanide

nacn

448

CuCN

Copper cyanide

cucn

449

CN₂

3H-Diazirin-3-ylidene

cn2

450

NCN

Cyanoimidogen

ncn

451

N₃^-

azide anion

n3-

452

N₃⁺

azide cation

n3+

453

HCCN

cyanomethylene

hccn

454

HCNN

diazomethyl radical

hcnn

455

CH₂N₂

diazirine

ch2n2

456

CH₃CN⁺

Acetonitrile cation

ch3cn+

457

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

458

NCNH₃⁺

Cyanamide, protonated

ncnh3+

459

CH₂CHNH

vinylazine

ch2chnh

460

CH₃CHN

methylmethaniminyl radical

ch3chn

461

CH₂CHNH₂

aminoethene

462

CH₂NCH₃

N-methylmethanimine

nmm

463

CH₃CHNH

ethanimine

464

NH₂BHNH₂

diaminoborane

nh2bhnh2

465

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

466

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

467

CH₃PHCH₃

dimethylphosphine

ch3phch3

468

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

469

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

470

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

471

Li₂O⁺

dilithium oxide cation

li2o+

472

Li₂S

dilithium sulfide

li2s

473

CNO^-

fulminate

cno-

474

NCO^-

cyanate

nco-

475

SCN

thiocyanato radical

scn

476

SCN^-

thiocyanide anion

scn-

477

BO₂^-

Boron dioxide anion

bo2-

478

BO₂⁺

Boron dioxide cation

bo2+

479

N₂O^-

Nitrous oxide anion

n2o-

480

N₂O⁺

Nitrous oxide cation

n2o+

481

NNS

Nitrogen sulfide

nns

482

PPO

Phosphorus oxide phosphide

ppo

483

CO₂^-

Carbon dioxide anion

co2-

484

CO₂⁺

Carbon dioxide cation

co2+

485

OCS⁺

Carbonyl sulfide cation

cos+

486

CS₂^-

Carbon disulfide anion

cs2-

487

CS₂⁺

Carbon disulfide cation

cs2+

488

TiO₂

Titanium dioxide

tio2

489

SiS₂

Silicon disulfide

sis2

490

GeS₂

Germanium disulfide

ges2

491

CSe₂

Carbon diselenide

cse2

492

SCTe

Carbon sulfide Telluride

scte

493

NO₂^-

Nitrogen dioxide anion

no2-

494

NO₂⁺

Nitrogen dioxide cation

no2+

495

PO₂^-

Phosphorus dioxide anion

po2-

496

PO₂⁺

Phosphorus dioxide cation

po2+

497

AsO₂

Aresenic dioxide

aso2

498

O₃^-

Ozone anion

o3-

499

O₃⁺

Ozone cation

o3+

500

SO₂^-

Sulfur dioxide anion

so2-

501

SO₂⁺

Sulfur dioxide cation

so2+

502

S₃^-

Sulfur trimer anion

s3-

503

S₃⁺

Sulfur trimer cation

s3+

504

SeO₂⁺

Selenium dioxide cation

seo2+

505

TeO₂

Tellurium Dioxide

teo2

506

CS₂H⁺

Carbon disulfide, protonated

cs2h+

507

HCO₂^-

formate anion

hco2-

508

HNNO

nitrosoazane

hnno

509

HNNO⁺

Nitrous oxide, N-protonated

hnno+

510

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

511

HCOO

formate neutral radical

hcoo

512

HOCO⁺

Hydrocarboxyl cation

hoco+

513

HNO₂⁺

nitrous acid cation

hno2+

514

SO₂H⁺

protonated sulfur dioxide

so2h+

515

CH₂CO⁺

Ketene cation

ch2co+

516

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

517

NH₂NO

Nitrosamide

nh2no

518

H₂O₃

Hydrogen trioxide

h2o3

519

HSSSH

trisulfane

hsssh

520

NaOCH₃

Sodium methoxide

naoch3

521

CH₂BOH

hydroxy(methylene)borane

ch2boh

522

CH₃BO

Borane, methyloxo-

ch3bo

523

CH₂CHO

Vinyloxy radical

ch2cho

524

CH₃CO^-

Acetyl anion

ch3co-

525

CH₃CO⁺

acetyl cation

ch3co+

526

CH₂NOH

formaldoxime

ch2noh

527

CH₃NO

nitrosomethane

ch3no

528

CNOH₃

1,2-oxaziridine

cnoh3

529

CH₂OOH

CH2OOH radical

ch2ooh

530

CH₃OO^-

methylperoxy anion

ch3oo-

531

CH₃OO⁺

methylperoxy cation

ch3oo+

532

H₂CONH₂⁺

protonated formamide

h2conh2+

533

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

534

CH₂(OH)₂

methanediol

ch2o2h2

535

H₂OH₂CO

water formaldehyde dimer

h2oh2co

536

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

537

CH₃CH₂O

Ethoxy radical

ethoxy

538

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

539

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

540

CH₃OCH₂

methoxymethyl radical

ch3och2

541

CH₃SeCH₃

dimethylselenide

dmse

542

CuF₂

Copper difluoride

cuf2

543

ZnF₂

Zinc difluoride

znf2

544

ICN

Cyanogen iodide

icn

545

BeF₂

Beryllium fluoride

bef2

546

MgF₂

Magnesium fluoride

mgf2

547

BeCl₂

Beryllium chloride

becl2

548

CaCl₂

Calcium Chloride

cacl2

549

ZnCl₂

Zinc dichloride

zncl2

550

FCO

Carbonyl fluoride

fco

551

FCO⁺

Carbonyl fluoride cation

fco+

552

ClCO

carbonyl monochloride

clco

553

FNS

Thionitrosyl fluoride

fns

554

BrNO

Nitrosyl bromide

brno

555

INO

Nitrosyl iodide

ino

556

CF₂^-

Difluoromethylene anion

cf2-

557

CF₂⁺

Difluoromethylene cation

cf2+

558

SiF₂⁺

Silicon difluoride cation

sif2+

559

CCl₂^-

dichloromethylene anion

ccl2-

560

CCl₂⁺

dichloromethylene cation

ccl2+

561

GeF₂

Germanium difluoride

gef2

562

ClOO⁺

chloroperoxy cation

cloo+

563

OClO⁺

Chlorine dioxide cation

oclo+

564

ClSO

Sulfur chloride oxide

clso

565

OBrO

Bromine dioxide radical

obro

566

NF₂⁺

Difluoroamino cation

nf2+

567

SF₂^-

sulfur difluoride anion

sf2-

568

SF₂⁺

sulfur difluoride cation

sf2+

569

BrOCl

Bromine hypochlorite

brocl

570

BrOBr

Bromine oxide

brobr

571

F₃^-

trifluoride anion

f3-

572

Cl₃^-

trichloride anion

cl3-

573

I₃^-

triiodide

i3-

574

HCCF⁺

fluoroacetylene cation

hccf+

575

HCCCl

Chloroacetylene

hcccl

576

HFCO⁺

formyl fluoride cation

hfco+

577

COHCl

Formyl chloride

cohcl

578

COHBr

Formyl bromide

cohbr

579

CHCl₂

dichloromethyl radical

chcl2

580

HOClO

Chlorous acid

hoclo

581

CH₂BrF

Methane, bromofluoro-

ch2fbr

582

CH₂FI

fluoroiodomethane

ch2fi

583

CH₂ClI

chloroiodomethane

ch2cli

584

CH₂BrI

bromoiodomethane

ch2bri

585

CH₂I₂

Diiodomethane

ch2i2

586

CH₂CHF⁺

fluoroethene cation

ch2chf+

587

C₂H₃I

Vinyl iodide

c2h3i

588

CH₃OCl

methyl hypochlorite

ch3ocl

589

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

590

C₂H₅I

Ethyl iodide

c2h5i

591

KrF₂

Krypton difluoride

krf2

592

XeF₂

Xenon difluoride

xef2

593

B₄H₁₀

Tetraborane(10)

b4h10

594

C₄⁺

Carbon tetramer cation

c4+

595

C₄H₄

cyclobutadiene

cbd

596

CHCCH₂CH₃

1-Butyne

c107006

597

CH₃CHCHCH₂

methylallyl radical

c4h7

598

C₄H₈

methylcyclopropane

mcp

599

B(CH₃)₃

trimethylborane

bme3

600

Al(CH₃)₃

trimethyl aluminum

tma

601

SiH(CH₃)₃

trimethylsilane

trimsi

602

Li₃N

trilithium nitride

li3n

603

C₂N₂⁺

Cyanogen cation

c2n2+

604

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

605

CH₃N₃

methyl azide

ch3n3

606

NH₂CCNH₂

Diaminoacetylene

daa

607

NH₂CH₂CN

Aminoacetonitrile

aan

608

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

609

CH₅N₃

Guanidine

guanidine

610

C₄H₆

Bicyclo[1.1.0]butane

c157335

611

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

612

CH₆N₃⁺

guanidinium

ch6n3+

613

C₃H₇N

Azetidine

azet

614

CH₃NHNHCH₃

dimethyl hydrazine

dmh

615

P(CH₃)₃

trimethylphosphine

tmp

616

As(CH₃)₃

trimethyl arsine

tmas

617

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

618

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

619

Li₂O₂

dilithium dioxide

li2o2

620

C₃O

Tricarbon monoxide

c3o

621

CO₃

Carbon trioxide

co3

622

CO₃^--

carbonate

co3--

623

NO₃^-

nitrate anion

no3-

624

NO₃⁺

nitrogen trioxide cation

no3+

625

SO₃^-

Sulfur trioxide anion

so3-

626

SO₃⁺

Sulfur trioxide cation

so3+

627

SeO₃

selenium trioxide

seo3

628

TeO₃

Tellurium trioxide

teo3

629

HCO₃^-

bicarbonate anion

hco3-

630

HSO₃

Hydroxysulfonyl radical

hso3

631

NH₂NO₂

nitramide

nh2no2

632

C₂H₂CO

cyclopropenone

c2h2co

633

HCCCHO

2-propynal

hcccho

634

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

635

H₂CO₃

Carbonic acid

h2co3

636

H₂CS₃

thiocarbonic acid

h2cs3

637

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

638

H₂SO₃

Sulfurous acid

h2so3

639

CH₃COO^-

acetate anion

ch3coo-

640

NH₂COOH

Carbamic acid

nh2cooh

641

H₃BO₃

Boric acid

h3bo3

642

H₃CO₃⁺

carbonic acid, protonated

h3co3+

643

NH₂CONH₂⁺

Urea cation

urea+

644

C₂H₄O₂

1,3-dioxetane

c2h4o2

645

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

646

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

647

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

648

CH₃COCH₂

Acetonyl radical

ch3coch2

649

HCONHCH₃

N-methylformamide

nmfa

650

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

651

H₂NCOHNH₂⁺

urea, protonated

ureah+

652

C₂H₅OO

ethylperoxy radical

c2h5oo

653

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

654

C₃H₅OH

Cyclopropanol

cproh

655

C₃H₆O

2-Propen-1-ol

c107186

656

C₃H₆O

Oxetane

oxetane

657

CH₃COCH₃^-

acetone anion

ch3coch3-

658

CH₃CSCH₃

Thioacetone

ch3csch3

659

CH₃OOCH₃

dimethylperoxide

dmp

660

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

661

HOCH₂CH₂NH₂

monoethanolamine

mea

662

CH₃OC₂H₅

Ethane, methoxy-

etome

663

Na₂F₂

Sodium Fluoride Dimer

na2f2

664

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

665

FNO₂

Nitryl fluoride

fno2

666

FONO

Nitrosyl hypofluorite

fono

667

ClONO

chlorine nitrite

clono

668

BrONO

Bromine nitrite

brono

669

COFCl

Carbonic chloride fluoride

cofcl

670

Cl₂CS

Thiophosgene

cl2cs

671

COBr₂

Carbonic dibromide

cobr2

672

BF₃^-

Borane, trifluoro- anion

bf3-

673

ScF₃

Scandium trifluoride

ScF3

674

BBr₃

Boron tribromide

bbr3

675

AlBr₃

Aluminum Bromide

albr3

676

ClO₃

Chlorine trioxide

clo3

677

ClO₃^-

chlorate anion

clo3-

678

BrO₃^-

Bromate anion

bro3-

679

CF₃^-

Trifluoromethyl anion

cf3-

680

CF₃⁺

Trifluoromethyl cation

cf3+

681

SiF₃

Silicon trifluoride radical

sif3

682

SiF₃⁺

Silicon trifluoride cation

sif3+

683

CCl₃^-

Trichloromethyl anion

ccl3-

684

CCl₃⁺

Trichloromethyl cation

ccl3+

685

SiCl₃

trichlorosilyl radical

sicl3

686

SiCl₃⁺

trichlorosilyl cation

sicl3+

687

FOOF

Perfluoroperoxide

foof

688

F₂SO

Thionyl Fluoride

f2so

689

ClOOCl

Dichlorine dioxide

cloocl

690

FSSF

Difluorodisulfane

fssf

691

S₂F₂

Thio-thionyl fluoride

s2f2

692

SeOCl₂

selenium oxychloride

seocl2

693

NF₃^-

Nitrogen trifluoride anion

nf3-

694

NF₃⁺

Nitrogen trifluoride cation

nf3+

695

AsF₃

Arsenic trifluoride

asf3

696

SbF₃

Antimony Trifluoride

sbf3

697

AsCl₃

Arsenous trichloride

ascl3

698

SbCl₃

Antimony Trichloride

sbcl3

699

PBr₃

Phosphorus tribromide

pbr3

700

AsBr₃

Arsenic tribromide

asbr3

701

NI₃

Nitrogen triiodide

ni3

702

PI₃

Phosphorus triiodide

pi3

703

SF₃

Sulfur trifluoride

sf3

704

ClF₃

Chlorine trifluoride

clf3

705

IF₃

iodone trifluoride

if3

706

CDCl₃

trichloromethane-d

cdcl3

707

CHF₂I

difluoroiodomethane

chf2i

708

CHFClI

fluorochloroiodomethane

chfcli

709

CHCl₂I

dichloroiodomethane

chcl2i

710

CHClBr₂

Methane, dibromochloro-

chclbr2

711

CHI₃

Iodoform

chi3

712

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

713

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

714

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

715

CH₂ClCHO

chloroacetaldehyde

ch2clcho

716

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

717

CH₂CFCH₃

2-fluoropropene

2fpro

718

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

719

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

720

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

721

CH₃CH₂CH₂Br

n-propyl bromide

prbr

722

CH₃CHBrCH₃

i-propyl bromide

iprbr

723

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

724

C₅H₅

cyclopentadienyl radical

c5h5

725

C₅H₅^-

cylopentadienyl anion

c5h5-

726

C₅H₇

1,3-pentadienyl radical

pdyl

727

C₅H₇

cyclopentenyl radical

cpyl

728

C₅H₈

1-pentyne

a1pentyne

729

C₅H₈

Ethenylcyclopropane

c693867

730

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

731

CH₂N₄

1H-Tetrazole

1htz

732

C₃H₃N₂

imidazolyl radical

733

C₃H₃N₂^-

imidizolyl anion

im-

734

C₂H₃N₃

1H-1,2,4-Triazole

c288880

735

C₄H₄N

pyrrolide radical

c4h4n

736

C₄H₄N^-

pyrrolide anion

c4h4n-

737

C₃H₄N₂

4H-Imidazole

imid4h

738

C₄H₅N

2H-pyrrole

pyrrole2

739

C₄H₅N

3H-pyrrole

pyrrole3

740

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

741

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

742

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

743

C₄H₆N⁺

pyrrole, protonated

ppyr

744

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

745

CH₃CH₂CH₂CN

Butanenitrile

c109740

746

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

747

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

748

NH(C₂H₅)₂

diethylamine

dea

749

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

750

C₃O₂⁺

Carbon suboxide cation

c3o2+

751

MgCO₃

Magnesium Carbonate

mgco3

752

BeCO₃

Beryllium Carbonate

beco3

753

CaCO₃

Calcium Carbonate

caco3

754

ONONO

Nitrosyl nitrite

onono

755

PO₄^---

phosphate

po4---

756

SO₄^--

sulfate

so4--

757

HOONO₂

peroxy nitric acid

hoono2

758

HSO₄^-

bisulfate anion

hso4-

759

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

760

C₃H₂O₂

Propiolic acid

c3h2o2

761

CHOCOOH

oxo acetic acid

oaa

762

H₂SeO₄

Selenic acid

h2seo4

763

C₃H₃NO

Oxazole

oxazole

764

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

765

H₃PO₄

Phosphoric Acid

h3po4

766

C₄H₄O⁺

Furan cation

furan+

767

C₃H₄O₂

Methyl glyoxal

megly

768

HOCHCCHOH

allenediol

aldiol

769

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

770

C₂H₄O₃

trioxolane124

triox

771

HOCH₂COOH

Hydroxyacetic acid

hac

772

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

773

CH₃CH₂COOH

Propanoic Acid

propanoic

774

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

775

C₃H₇NO

dimethylformamide

dmf

776

C₄H₈O

Furan, tetrahydro-

thf

777

C₄H₁₀O

1-Butanol

butanol1

778

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

779

C₄H₁₀O⁺

1-Butanol cation

butanol1+

780

ClONO₂

Chlorine nitrate

clono2

781

BrONO₂

Bromine nitrate

brono2

782

ClO₄^-

perchlorate anion

clo4-

783

BF₄^-

tetrafluoroboron anion

bf4-

784

SO₂F₂

Sulfuryl fluoride

so2f2

785

TiF₄

Titanium tetrafluoride

tif4

786

CCl₄⁺

Carbon tetrachloride cation

ccl4+

787

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

788

CF₃I

trifluoroiodomethane

cf3i

789

CBrCl₃

Methane, bromotrichloro-

cbrcl3

790

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

791

GeCl₄

Germanium Tetrachloride

gecl4

792

CCl₃I

trichloroiodomethane

ccl3i

793

CFBr₃

fluorotribromomethane

cfbr3

794

CFClBrI

fluorochlorobromoiodomethane

cfclbri

795

CF₂I₂

difluorodiiodomethane

cf2i2

796

CCl₂I₂

dichlorodiiodomethane

ccl2i2

797

SiBr₄

Silicon tetrabromide

sibr4

798

CBr₃I

tribromoiododmethane

cbr3i

799

CI₄

tetraiodomethane

ci4

800

SiI₄

silicon tetraiodide

sii4

801

ClOF₃

Chlorine trifluoride oxide

clof3

802

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

803

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

804

HClO₄

perchloric acid

hclo4

805

CF₃OH

trifluoromethanol

cf3oh

806

CHClCCHCl

1,3-dichloroallene

chclcchcl

807

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

808

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

809

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

810

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

811

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

812

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

813

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

814

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

815

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

816

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

817

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

818

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

819

C₄H₉F

1-fluorobutane

butaf1

820

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

821

XeF₄

Xenon tetrafluoride

xef4

822

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

823

NH₃BF₃

Amminetrifluoroboron

nh3bf3

824

C₆H₂

hexatriyne

c6h2

825

C₆H₄

Benzyne

benzyne

826

C₆H₅^-

phenyl anion

phenyl-

827

C₆H₆

2,4-Hexadiyne

hexadiyne

828

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

829

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

830

C₆H₆

Trimethylenecycopropane

tmcp

831

C₆H₆⁺

Benzene cation

c6h6+

832

C₆H₇⁺

benzene, protonated

c6h7+

833

C₆H₈

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

c59660650

834

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

835

C₆H₁₀

1,5-Hexadiene

c592427

836

C₆H₁₀

3-Hexyne

hexyne3

837

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

838

C₆H₁₂

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

dmcb12t

839

C₆H₁₂

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

dmcb13t

840

C₆H₁₂

(E)-2-Hexene

e2hexene

841

C₆H₁₂

(E)-hex-3-ene

e3hexene

842

C₆H₁₂

(Z)-hex-2-ene

z2hexene

843

C₆H₁₂

(Z)-hex-3-ene

z3hexene

844

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

845

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

846

C₆H₁₂

3-methylenepentane

c760214

847

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

848

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

849

C₆H₁₂

hex-1-ene

hexene1

850

C₄H₂N₂

Fumaronitrile

c4h2n2

851

C₂H₂N₄

sym-tetrazine

ttz

852

C₅H₅N

E-2,4-pentadienenitrile

bdcn

853

B₃N₃H₆

borazine

854

C₅H₆N⁺

Pyridinium

c5h6n

855

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

856

Li₂CO₃

Lithium Carbonate

li2co3

857

Na₂CO₃

Sodium Carbonate

na2co3

858

C₂O₄^--

oxalate anion

c2o4

859

MgSO₄

Magnesium Sulfate

mgso4

860

C₂H₂O₄

Oxalic Acid

oxalic

861

C₄H₄O₂

2(5H)-Furanone

furanone

862

C₂H₄N₂S₂

Ethanedithioamide

c79403

863

C₂H₄CO₃

Ethylene carbonate

etco3

864

C₂H₄O₄

Formic acid dimer

fadimer

865

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

866

C₅H₆O

2-methylfuran

furan2m

867

C₅H₆O

3-Methylfuran

furan3m

868

C₄H₆O₂

2,3-Butanedione

c431038

869

C₄H₆O₂

Crotonic Acid

crot

870

C₄H₆OS

Vinyl sulfoxide

c1115157

871

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

872

C₄H₇NO

Ethoxyacetonitrile

etoaccn

873

C₃H₇ONO

Propyl nitrite

prono

874

C₅H₈O

Cyclopentanone

c120923

875

C₅H₈O

Methyl cyclopropyl ketone

c765435

876

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

877

C₄H₈O₂

1,3-Dioxane

dioxan13

878

C₅H₁₀O

2-methylbutyraldehyde

2meba

879

C₅H₁₂O

3-Pentanol

pentan3ol

880

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

881

ClCOClCO

Oxalyl chloride

oxcl

882

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

883

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

884

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

885

CFClCClF

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

cfclcclf

886

CFClCFCl

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

cfclcfcl

887

C₂FCl₃

fluorotrichloroethene

c2fcl3

888

CF₃OF

Trifluoromethylhypofluorite

cf3of

889

SOF₄

Sulfur tetrafluoride oxide

sof4

890

AsF₅

Arsenic pentafluoride

asf5

891

SF₅

Sulfur pentafluoride

sf5

892

SF₅⁺

pentafluoro sulfur cation

sf5+

893

SbCl₅

Antimony pentachloride

sbcl5

894

ClF₅

chlorinepentafluoride

clf5

895

IF₅

pentafluoroiodine

if5

896

CF₃CHO

trifluoroacetaldehyde

cf3cho

897

CCl₃CHO

trichloroacetaldehyde

ccl3cho

898

CHFClCHClF

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

chfclchclf

899

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

900

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

901

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

902

CHFClCHFCl

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

chfclchfcl

903

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

904

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

905

CF₃COOH

trifluoroacetic acid

cf3cooh

906

C₄H₃ClO

Furan, 2-chloro

fur2cl

907

C₄H₃ClO

Furan,3-chloro

fur3cl

908

C₄H₈Cl₂

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

c2211678

909

C₄H₈O₂

Butanoic acid

bua

910

C₇H₈

cycloheptatriene

cht

911

C₇H₈

Norbornadiene

norbor

912

C₇H₈

Quadricyclane

qucy

913

C₇H₁₂

Norbornane

nor

914

C₇H₁₄

cycloheptane

c7h14

915

C₇H₁₆

3-methylhexane

hex3m

916

C₆H₇N

2-Methylpyridine

917

C₆H₁₃N

2-Methylpiperidine

pip2m

918

C₆H₁₃N

cyclohexanamine

cham

919

C₆H₁₅N

triethylamine

tea

920

N₂O₅

Dinitrogen pentoxide

n2o5

921

C₄H₂O₃

Maleic Anhydride

malan

922

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

923

C₆H₅O

phenoxy radical

phenoxy

924

C₆H₆O

2,5-Cyclohexadienone

c5664335

925

C₆H₅SH

Benzenethiol

phsh

926

HO₂CCHNH₂CH₂OH

Serine

serine

927

C₅H₈O₂

Acetylacetone

acac

928

C₄H₈O₂S

Sulfolane

sulfolane

929

C₇H₁₀

Norbornene

norbornene

930

CH(C₂H₃)₃

trivinyl methane

tvm

931

C₆H₁₂O

hexanal

c6h12o

932

C₃H₇OC₃H₇

di-n-propyl ether

propr

933

CF₃COO^-

trifluoro acetate anion

cf3coo-

934

CF₃COF

trifluoroacetyl fluoride

cf3cof

935

CF₃COCl

trifluoroacetyl chloride

cf3cocl

936

PF₆

Hexafluorophosphate neutral

pf6

937

PF₆^-

Hexafluorophosphate ion

pf6-

938

SeF₆

Selenium hexafluoride

sef6

939

SF₅Cl

sulfur chloropentafluoride

sf5cl

940

CF₃CHF₂

pentafluoroethane

cf3chf2

941

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

942

CF₃CHCl₂

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

cf3chcl2

943

CHCl₂CClF₂

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

chcl2cclf2

944

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

945

C₆H₅Br

bromobenzene

bzbr

946

C₈H₆

Calicene

calicene

947

C₈H₆

benzocyclobutadiene

bcbd

948

C₈H₆

Pentalene

pentalene

949

CH₃C₆H₄CH₃

meta-xylene

mxylene

950

CH₃C₆H₄CH₃

paraxylene

pxylene

951

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

952

C₈H₁₆

cyclooctane

cyclooct

953

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

954

C₈H₁₈

Octane

c8h18

955

C₆H₅CN

phenyl cyanide

phcn

956

C₆H₁₂N₂

Triethylenediamine

ted

957

C₄O₄^--

squarate dianion

c4o4--

958

C₆H₄O₂

parabenzoquinone

pbq

959

C₄H₄N₂O₂

Uracil

uracil

960

C₅H₉NO₂

Proline

proline

961

C₆H₁₂O₂

Methyl pivalate

c598981

962

C₆H₁₂O₂

Hexanoic acid

hexa

963

C₄F₄

tetrafluorcyclobutadiene

c4f4

964

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

965

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

966

CF₂ClCF₂Cl

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

cf2clcf2cl

967

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

968

CF₂ClCFCl₂

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

cf2clcfcl2

969

CF₃CCl₃

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

cf3ccl3

970

C₂Cl₆

hexachloroethane

c2cl6

971

IF₇

Iodine heptafluoride

if7

972

C₆H₄F₂

metadifluorobenzene

mdfb

973

C₆H₄F₂

orthodifluorobenzene

odfb

974

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

975

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

976

C₉H₈

Indene

indene

977

C₉H₈

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

snt

978

C₉H₁₂

n-propyl benzene

prbz

979

C₉H₂₀

Nonane

nonane

980

C(CN)₄

tetracyanomethane

c5n4

981

C₅H₄N₄

purine

982

C₈H₇N

Indole

indole

983

C₃H₃N₃O₃

cyanuric acid

cyanuric

984

CH₃COC₆H₅

acetophenone

acph

985

C₃Cl₃N₃

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

c3cl3n3

986

C₆H₃F₃

Benzene trifluoride 123

bzf3a

987

C₁₀H₈

Azulene

azu

988

C₆N₄

Tetracyanoethylene

tcne

989

C₆N₄^-

tetracyanoethylene anion

tcne-

990

C₁₀H₂₂

Decane

decane

991

C₄F₆

perfluorobutadiene

c4f6

992

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

993

C₃F₈

perfluoropropane

c3f8

994

Fe(CO)₅

Iron pentacarbonyl

ipc

995

Fe(C₅H₅)₂

ferrocene

fecp2

996

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

997

C₁₂H₈

Acenaphthylene

acenaph

998

C₁₂H₈

biphenylene

biph

999

C₁₂H₁₀

Heptalene

heptalene

1000

C₆H₁₂O₆

Inositol

inositol

1001

C₆F₆

hexafluorobenzene

c6f6

1002

S₂F₁₀

disulphur decafluoride

s2f10

1003

C₁₄H₁₀

Anthracene

anth

1004

C₁₄H₁₀

Phenanthrene

phenanthrene

1005

C₁₂H₁₀N₂

azobenzene

1006

C₆H₅COC₆H₅

benzophenone

1007

C₁₆H₁₀

Pyrene

pyrene

1008

C₁₈H₁₂

Tetracene

tetracene

1009

C₁₉H₁₆

Triphenylmethane

tpm

1010

C₂₄H₁₂

Coronene

coronene

1011

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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