CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYP /6-311+G(3df,2p)

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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	Zn	Zinc atom	¹S	K_h
26	BeH	beryllium monohydride	²Σ	C_∞v
27	MgH	magnesium monohydride	²Σ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
30	BeH₂⁺	Beryllium dihydride cation
31	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
32	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
33	CaH₂	Calcium Hydride	¹A₁	C_2v
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 anion		C_3v
53	BH₄^-	borohydride anion	¹A₁	T_d
54	C	Carbon atom	³P₀	K_h
55	C	Carbon atom	³P₁	K_h
56	C⁺	Carbon atom cation	²P	K_h
57	Si	Silicon atom	³P	K_h
58	Si	Silicon atom	¹S	K_h
59	Si^-	Silicon atom anion	⁴S	K_h
60	Si⁺	Silicon atom cation	²P	K_h
61	Ge	Germanium atom	³P	K_h
62	Ge^-	Germanium anion	⁴S	K_h
63	Ge⁺	Germanium cation	²P	K_h
64	CH	Methylidyne	²Π_1/2	C_∞v
65	SiH	Silylidyne	²Π	C_∞v
66	GeH	germylidene	²Π	C_∞v
67	CH₂	Methylene	³B₁	C_2v
68	CH₂^-	methylene anion	²B₁	C_2v
69	SiH₂	silicon dihydride	¹A₁	C_2v
70	GeH₂	germylene	¹A₁	C_2v
71	CH₃	Methyl radical	²A₁	D_3h
72	SiH₃	Silyl radical	²A₁	C_3v
73	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
74	GeH₃	Germyl radical	²A₁	C_3v
75	GeH₃⁺	germyl cation	¹A₁^'	D_3h
76	CH₄	Methane	¹A₁	T_d
77	SiH₂D₂	silane-d2
78	SiH₄	Silane	¹A₁	T_d
79	GeH₄	Germane	¹A₁	T_d
80	SiH₅⁺	Silane, protonated
81	N	Nitrogen atom	⁴S	K_h
82	N⁺	Nitrogen atom cation	³P	K_h
83	P	Phosphorus atom	⁴S	K_h
84	V⁺	Vanadium atom cation	⁵D	K_h
85	As	Arsenic atomic	⁴S	K_h
86	As^-	Arsenic anion	³P	K_h
87	As⁺	Arsenic cation	³P	K_h
88	NH	Imidogen	³Σ^-	C_∞v
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	ND₂	Amidogen-d2	²B₁	C_2v
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	NH₂⁺	Amino cation	¹A₁	C_2v
95	PH₂	Phosphino radical	²B₁	C_2v
96	ND₃	Ammonia-d3	¹A₁	C_3v
97	NH₃	Ammonia	¹A₁	C_3v
98	PH₃	Phosphine	¹A₁	C_3v
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃	Arsine	¹A₁	C_3v
101	AsH₃⁺	Arsine cation	²A₁	C_3v
102	AsH₄⁺	Arsonium
103	NH₄	Ammonium radical
104	PH₄	Phosphoranyl radical
105	O	Oxygen atom	³S	K_h
106	O⁺	Oxygen atom cation	⁴S	K_h
107	S	Sulfur atom	³P	K_h
108	S	Sulfur atom
109	Se	Selenium atom	³P	K_h
110	Se^-	Selenium atom anion	²P	K_h
111	Se⁺	Selenium atom cation	⁴S	K_h
112	DO	Hydroxyl-d	²Π	C_∞v
113	OH	Hydroxyl radical	²Π	C_∞v
114	OH⁺	hydoxyl cation	³Σ	C_∞v
115	DS	Mercapto-d	²Π	C_∞v
116	HS	Mercapto radical	²Π	C_∞v
117	HS^-	mercapto anion	¹Σ	C_∞v
118	HS⁺	sulfur monohydride cation	³Σ	C_∞v
119	CrH	Chromium hydride	⁶Σ	C_∞v
120	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
121	HSe	Selenium monohydride	²Π	C_∞v
122	HSe^-	selenium monohydride anion	¹Σ	C_∞v
123	HSe⁺	selenium monohydride cation	³Σ	C_∞v
124	D₂O	Deuterium oxide	¹A₁	C_2v
125	H₂O	Water	¹A₁	C_2v
126	H₂O^-	water anion	²A₁	C_2v
127	H₂O^-	water anion	²A^'	C_s
128	H₂O⁺	water cation	²B₁	C_2v
129	HDO	Water-d1	¹A₁	C_2v
130	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
131	H₂S	Hydrogen sulfide	¹A₁	C_2v
132	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
133	H₂Se	Hydrogen selenide	¹A₁	C_2v
134	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
135	H₃S⁺	Sulfonium cation	¹A₁	C_3v
136	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
137	F	Fluorine atom	²P	K_h
138	F⁺	Fluorine atom cation	³S	K_h
139	Cl	Chlorine atom	²P	K_h
140	Cl⁺	Chlorine atom cation	³P	K_h
141	Br	Bromine atom	²P	K_h
142	Br^-	Bromine atom anion	¹S	K_h
143	Br⁺	Bromine atom cation	³P	K_h
144	DF	Hydrofluoric acid-d	¹Σ	C_∞v
145	HF	Hydrogen fluoride	¹Σ	C_∞v
146	HF^-	hydrogen fluoride anion	²Σ	C_∞v
147	HF⁺	hydrogen fluoride cation	²Π	C_∞v
148	DCl	Hydrochloric acid-d	¹Σ	C_∞v
149	HCl	Hydrogen chloride	¹Σ	C_∞v
150	HCl^-	hydrogen chloride anion	²Σ	C_∞v
151	HCl⁺	hydrogen chloride cation	²Π	C_∞v
152	HBr	hydrogen bromide	¹Σ	C_∞v
153	HBr^-	hydrogen bromide anion	²Σ	C_∞v
154	HBr⁺	hydrogen bromide cation	²Π	C_∞v
155	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
156	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
157	Ne	Neon atom	¹S	K_h
158	Ne	Neon atom
159	Ne⁺	Neon atom cation	²P	K_h
160	Ar	Argon atom	¹S	K_h
161	Kr	Krypton atom	¹S	K_h
162	Kr⁺	Krypton cation	²P	K_h
163	HeLi⁺	Helium Lithium cation
164	ArH⁺	Argon hydride cation	¹Σ	C_∞v
165	KrH⁺	Protonated Krypton	¹Σ	C_∞v
166	Li₂	Lithium diatomic	¹Σ_g	D_∞v
167	NaLi	lithium sodium	¹Σ	C_∞v
168	Na₂	Sodium diatomic	¹Σ_g	D_∞h
169	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
170	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
171	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
172	LiAl	Lithium Aluminum
173	Al₂	Aluminum diatomic	³Σ_g	D_∞h
174	HBBH	Diborane(2)	³Σ_G	D_∞h
175	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
176	B₂H₆	Diborane	¹A_g	D_2h
177	B₂H₆⁺	Diborane cation
178	CaC	Calcium monocarbide
179	BSi	Boron silicide	⁴Σ	C_∞v
180	BSi	Boron silicide	²Σ	C_∞v
181	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
182	Si₂	Silicon diatomic	³Σ_g	D_∞h
183	GeC	Germanium monocarbide	¹Σ	C_∞v
184	SiGe	Silicon Germanium
185	C₂H	Ethynyl radical	²Σ	C_∞v
186	C₂H^-	Ethynyl anion	¹Σ	C_∞v
187	C₂H₂	Acetylene	¹Σ_g	D_∞h
188	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
189	C₂H₂⁺	acetylene cation
190	H₂CC^-	vinylidene anion
191	HCCH^-	acetylene anion
192	HCCH^-	acetylene anion
193	Si₂H₂	disilyne
194	Si₂H₂	disilyne
195	Si₂H₂	disilyne
196	Si₂H₂	disilyne
197	CH₃Li	methyl lithium	¹A₁	C_3v
198	C₂H₃	vinyl	²A^'	C_s
199	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
200	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
201	C₂H₄	Ethylene	¹A_g	D_2h
202	C₂H₄⁺	Ethylene cation	²B₃	D₂
203	Si₂H₄	Disilene
204	Si₂H₄	Disilene
205	Si₂H₄	Disilene
206	C₂H₅	Ethyl radical	²A^'	C_s
207	C₂H₆	Ethane	¹A_1g	D_3d
208	CH₃SiH₃	methyl silane	¹A₁	C₃
209	Si₂H₆	disilane	¹E_u	D_3d
210	LiN	Lithium Nitride	³Σ	C_∞v
211	LiP	Lithium monophosphide
212	LiP	Lithium monophosphide
213	MgN	Magnesium Nitride
214	MgN	Magnesium Nitride
215	GaAs	Gallium arsenide	³Π
216	GaAs	Gallium arsenide	¹Σ
217	CN	Cyano radical	²Σ	C_∞v
218	CP	Carbon monophosphide	²Σ	C_∞v
219	SiN	Silicon nitride	²Σ	C_∞v
220	SiP	Silicon monophosphide	²Π	C_∞v
221	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
222	N₂	Nitrogen diatomic
223	PN	Phosphorus mononitride	¹Σ	C_∞v
224	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
225	HNC	hydrogen isocyanide	¹Σ	C_∞v
226	HCN	Hydrogen cyanide	¹Σ	C_∞v
227	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
228	HNC⁺	hydrogen isocyanide cation
229	HCP⁺	Phosphaethyne cation
230	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
231	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
232	LiNH₂	lithium amide
233	HBNH	Boranimine	¹Σ	C_∞v
234	H₂NN	Isodiazene
235	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
236	CH₂NH	Methanimine	¹A^'	C_s
237	CH₂NH⁺	Methanimine cation
238	CHNH₂	aminomethylene
239	CHNH₂⁺	Aminocarbene cation
240	BH₂NH₂	Boranamine
241	N₂H₄	Hydrazine	¹A	C₂
242	P₂H₄	Diphosphine	¹A	C₂
243	CH₃NH₂	methyl amine	¹A^'	C_s
244	CH₃PH₂	Methyl phosphine	¹A^'	C_s
245	SiH₃NH₂	Silane, amino
246	BH₃PH₃	borane phosphine
247	BH₃NH₃	borane ammonia	¹A₁	C_3v
248	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
249	N₂H₇⁺	ammonia ammonium dimer
250	LiO	lithium oxide	²Σ	C_∞v
251	NaO	sodium monoxide	²Σ	C_∞v
252	LiSe	Lithium monoselenide
253	BeO	beryllium oxide	¹Σ	C_∞v
254	BeS	beryllium sulfide	¹Σ	C_∞v
255	MgO	magnesium oxide	¹Σ⁺	C_∞v
256	CaO	Calcium monoxide	¹Σ	C_∞v
257	MgS	magnesium sulfide	¹Σ	C_∞v
258	CaS	Calcium sulfide	¹Σ	C_∞v
259	BO	boron monoxide	²Σ	C_∞v
260	AlO	Aluminum monoxide	²Σ	C_∞v
261	BS	boron sulfide	²Σ	C_∞v
262	AlS	Aluminum sulfide	²Σ	C_∞v
263	GaO	Gallium monoxide	²Σ	C_∞v
264	GaS	Gallium monosulfide
265	CO	Carbon monoxide	¹Σ	C_∞v
266	CO^-	carbon monoxide anion	²Π	C_∞v
267	CO⁺	carbon monoxide cation	²Σ	C_∞v
268	CS	carbon monosulfide	¹Σ	C_∞v
269	SiO	Silicon monoxide	¹Σ	C_∞v
270	SiS	silicon monosulfide	¹Σ	C_∞v
271	CSe	Carbon monoselenide	¹Σ	C_∞v
272	GeO	Germanium monoxide	¹Σ	C_∞v
273	SiSe	Silicon Monoselenide
274	SiSe⁺	Silicon Monoselenide cation
275	GeSe	Germanium monoselenide
276	NO	Nitric oxide	²Π	C_∞v
277	NO^-	nitric oxide anion	³Σ	C_∞v
278	NO⁺	nitric oxide cation	¹Σ	C_∞v
279	NS	Mononitrogen monosulfide	²Π	C_∞v
280	PO	Phosphorus monoxide	²Π	C_∞v
281	PS	phosphorus sulfide	²Σ	C_∞v
282	NSe	Nitrogen monoselenide	²Π	C_∞v
283	AsS	Arsenic monosulfide	²Π	C_∞v
284	PSe	Phosphorus monoselenide	²Π	C_∞v
285	AsSe	Arsenic monoselenide	²Π	C_∞v
286	O₂	Oxygen diatomic	³Σ_g	D_∞h
287	O₂^--	dioxygen dianion
288	SO	Sulfur monoxide	³Σ	C_∞v
289	SO	Sulfur monoxide	¹Σ	C_∞v
290	SO⁺	sulfur monoxide cation	²Π	C_∞v
291	S₂	Sulfur diatomic	³Σ_g	D_∞h
292	SeO	Selenium monoxide	³Σ	C_∞v
293	Se₂	Selenium diatomic	³Σ_g	D_∞h
294	LiOH	lithium hydroxide	¹Σ	C_∞v
295	NaOH	sodium hydroxide	¹Σ	C_∞v
296	KOH	Potassium hydroxide	¹Σ	C_∞v
297	BeOH	beryllium monohydroxide	²A^'	C_s
298	MgOH	magnesium hydroxide	²A^'	C_s
299	HBO	Boron hydride oxide	¹Σ	C_∞v
300	HBS	hydrogen boron sulfide	¹Σ	C_∞v
301	COH	Hydroxymethylidyne
302	HCO	Formyl radical	²A^'	C_s
303	HCO^-	formyl anion	¹A^'	C_s
304	HCO⁺	Formyl cation	¹Σ	C_∞v
305	HNO	Nitrosyl hydride	¹A^'	C_s
306	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
307	HO₂	Hydroperoxy radical	²A^"	C_s
308	HSO⁺	Sulfur Monoxide, S-protonated
309	SOH	Sulfur Hydroxide
310	SOH⁺	Sulfur Monoxide, protonated
311	H₂CO	Formaldehyde	¹A₁	C_2v
312	H₂CO^-	formaldehyde anion	²A^'	C_s
313	H₂CO^-	formaldehyde anion
314	H₂CO⁺	formaldehyde cation	²B₂	C_2v
315	H₂CS	Thioformaldehyde	¹A₁	C_2v
316	H₂CS^-	thioformaldehyde anion
317	H₂CS^-	thioformaldehyde anion
318	H₂CSe	Selenoformaldehyde
319	H₂O₂	Hydrogen peroxide	¹A	C₂
320	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
321	H₂OO	water oxide
322	HOSH	hydrogen thioperoxide
323	H₂S₂	Disulfane	¹A	C₂
324	H₂Se₂	hydrogen diselenide
325	CH₂OH	Hydroxymethyl radical	²A	C₁
326	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
327	CH₃O	Methoxy radical	²A^'	C₁
328	CH₃O^-	methoxy anion	¹A₁	C_3v
329	CH₃S	thiomethoxy	²A^'	C_3v
330	NH₂OH	hydroxylamine	¹A^'	C_s
331	NH₂OH⁺	Hydroxylamine cation
332	NH₂SH	Thiohydroxylamine
333	NH₂SH	Thiohydroxylamine
334	NH₃S	sulfidoazane
335	CH₃OH	Methyl alcohol	¹A^'	C_s
336	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
337	CH₃SH	Methanethiol	¹A^'	C_s
338	SiH₃OH	silanol
339	NH₂OH₂⁺	protonated hydroxylamine
340	NH₃OH⁺	N-protonated hydroxylamine
341	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
342	LiF	lithium fluoride	¹Σ	C_∞v
343	LiCl	lithium chloride	¹Σ	C_∞v
344	NaF	sodium fluoride	¹Σ	C_∞v
345	NaF⁺	sodium fluoride cation	²Σ	C_∞v
346	NaCl	Sodium Chloride	¹Σ	C_∞v
347	LiBr	Lithium Bromide	¹Σ	C_∞v
348	LiF⁺	lithium fluoride cation	²Π	C_∞v
349	BeF	Beryllium monofluoride	²Σ	C_∞v
350	BeCl	beryllium monochloride	²Σ	C_∞v
351	MgF	Magnesium monofluoride	²Σ	C_∞v
352	MgCl	magnesium monochloride	²Σ	C_∞v
353	CaBr	Calcium monobromide
354	BF	Boron monofluoride	¹Σ	C_∞v
355	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
356	BCl	boron monochloride	¹Σ	C_∞v
357	GaF	Gallium monofluoride	¹Σ	C_∞v
358	AlBr	Aluminum monobromide
359	GaCl	Gallium monochloride	¹Σ_G	C_∞v
360	GaBr	Gallium monobromide
361	CF	Fluoromethylidyne	²Π	C_∞v
362	CCl	carbon monochloride	²Π	C_∞v
363	SiF	silicon monofluoride	²Π	C_∞v
364	SiCl	Clorosilylidyne	²Π	C_∞v
365	CBr	Carbon monobromide	²Π	C_∞v
366	GeF	Germanium monofluoride	²Π	C_∞v
367	GeCl	Germanium monochloride	²Π	C_∞v
368	GeCl⁺	Germanium monochloride cation
369	SiBr	Silicon monobromide	²Π	C_∞v
370	SiBr⁺	Silicon monobromide cation
371	NF	nitrogen fluoride	³Σ	C_∞v
372	NCl	nitrogen monochloride	³Σ	C_∞v
373	PF	phosphorus monofluoride	³Σ	C_∞v
374	PCl	phosphorus chloride	³Σ	C_∞v
375	PBr	Phosphorus monobromide
376	FO	Oxygen monofluoride	²Π	C_∞v
377	ClO	Monochlorine monoxide	²Π	C_∞v
378	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
379	SF	Monosulfur monofluoride	²Π	C_∞v
380	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
381	SCl	sulfur monochloride	²Π	C_∞v
382	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
383	BrO	Bromine monoxide	²Π	C_∞v
384	BrO⁺	Bromine monoxide cation
385	SBr	Sulfur monobromide radical
386	SBr⁺	Sulfur monobromide cation
387	SeBr	Selenium monobromide
388	BrCl	Bromine monochloride	¹Σ	C_∞v
389	F₂	Fluorine diatomic	¹Σ_g	D_∞h
390	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
391	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
392	ClF⁺	clorine monofluoride cation	²Π	C_∞v
393	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
394	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
395	BrF	Bromine monofluoride	¹Σ	C_∞v
396	Br₂	Bromine diatomic	¹Σ_g	D_∞h
397	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
398	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
399	HCF	Fluoromethylene	¹A^'	C_s
400	HCF	Fluoromethylene	³A^"	C_s
401	HSiF	fluorosilylene
402	HSiCl	Chlorosilylene
403	HSiBr	monobromosilylene
404	HOF	Hypofluorous acid	¹A^'	C_s
405	DOCl	Hypochlorous acid-d	¹A^'	C_s
406	HOCl	hypochlorous acid	¹A^'	C_s
407	HOCl⁺	hypochlorous acid cation
408	F₂H⁺	Fluorine, protonated	¹A^'	C_s
409	ClFH⁺	Chlorine fluoride, F-protonated
410	FClH⁺	Chlorine fluoride, Cl-protonated
411	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
412	CH₂Br	bromomethyl radical
413	CH₂F	fluoromethyl radical	²A	C_s
414	CH₂F⁺	fluoromethyl cation
415	CH₂Cl⁺	chloromethyl cation
416	CH₂Cl	chloromethyl radical	²A^'	C_s
417	CH₂Cl	chloromethyl radical	²B₁	C_2v
418	NH₂Cl	chloramine	¹A^'	C_s
419	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
420	CH₃F⁺	methyl fluoride cation
421	CH₃F	Methyl fluoride	¹A₁	C_3v
422	CH₃Cl	Methyl chloride	¹A₁	C_3v
423	CH₃Cl⁺	Methyl chloride cation
424	SiH₃F	monofluorosilane	¹A₁	C_3v
425	SiH₃Cl	chlorosilane	¹A₁	C₁
426	CH₃Br	methyl bromide	¹A₁	C_3v
427	GeH₃F	monofluorogermane
428	GeH₃Cl	monochlorogermane
429	NH₃Cl⁺	protonated monochloroammonia
430	CH₃ClH⁺	methyl chloride, protonated
431	NH₄Cl	Ammonium chloride
432	LiNe⁺	Lithium Neon cation
433	Ar₂	Argon diatomic	¹S_g	D_∞h
434	C₃	carbon trimer	¹Σ_g	D_∞h
435	C₃	carbon trimer	¹A₁	C_2v
436	SiC₂	Silicon dicarbide
437	C₃H₃	Propargyl radical	²B₁	C_s
438	C₃H₄	cyclopropene	¹A₁	C_2v
439	CH₂CCH₂	allene	¹A₁	D_2d
440	CH₃CCH	propyne	¹A^'	C_3v
441	C₃H₅	Allyl radical	²A₂	C_2v
442	C₃H₆	Cyclopropane	¹A₁^'	D_3h
443	CH₂CHCH₃	Propene	¹A^'	C_s
444	C₃H₇	n-Propyl radical	²A^"	C₁
445	CH₃CHCH₃	Isopropyl radical	²A	C₂
446	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
447	C₃H₈	Propane	¹A₁	C_2v
448	Si₃H₈	trisilane
449	LiCN	lithium cyanide	¹Σ	C*V LiCN
450	KCN	Potassium cyanide	¹Σ	C_∞v
451	KCN	Potassium cyanide	¹Σ	C_∞v
452	KCN	Potassium cyanide	¹A^'	C_s
453	ZnCN	Zinc monocyanide	²Σ	C_∞v
454	ZnNC	Zinc isocyanide	²Σ	C_∞v
455	AlCN	Aluminum monocyanide
456	AlNC	Aluminum isocyanide
457	CNN	Diazocarbene
458	N₃	azide radical	²Π_g	D_∞h
459	HN₃	hydrogen azide	¹A^'	C_s
460	HN₃⁺	Hydrazoic acid cation
461	HNCNH	diiminomethane	¹A	C₂
462	HNNNH⁺	1,2-Triazadienium
463	NH₂NN⁺	hydrazoic acid, protonated
464	CH₃CN	Acetonitrile	¹A₁	C_3v
465	CH₃CN^-	acetonitrile anion	²E	C_3v
466	CH₃CN^-	acetonitrile anion	²A^'	C_s
467	CHNCH₂	2H-Azirine
468	CHNHCH	1H-Azirine
469	H₂CCNH	Ethenimine
470	H₂CNCH	methyleneaminomethylene
471	HCCNH₂	Ethynamine
472	HCNCH₂⁺	2H-Azirine cation
473	NH₂CNH⁺	cyanamide, cn protonated
474	NH₃CN⁺	cyanamide, amine protonated
475	C₂H₅N	Aziridine	¹A^'	C₁
476	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
477	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
478	CH₃CH₂NH₂	Ethylamine
479	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
480	Li₂O	dilithium oxide	¹Σ_g	D_∞h
481	Na₂O	disodium monoxide	¹Σ_g	Linear
482	Na₂O	disodium monoxide	¹A₁	C_2v
483	Na₂S	Sodium sulfide
484	Na₂S	Sodium sulfide
485	LiO₂	Lithium dioxide
486	NaO₂	Sodium superoxide
487	NCO	isocyanato radical	²Π	C_∞v
488	BO₂	Boron dioxide	²A^'	D_∞h
489	N₂O	Nitrous oxide	¹Σ	C_∞v
490	CO₂	Carbon dioxide	¹Σ_g	D_∞h
491	OCS	Carbonyl sulfide	¹Σ	C_∞v
492	SiO₂	silicon dioxide	¹Σ_g	D_∞h
493	CS₂	Carbon disulfide	¹Σ_g	D_∞h
494	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
495	OCSe	Carbonyl selenide	¹Σ	C_∞v
496	SCSe	Carbon sulfide selenide
497	NO₂	Nitrogen dioxide	²A₁	C_2v
498	NSO	sulfinyl amidogen
499	PO₂	Phosphorus dioxide	²A₁	C_2v
500	SNO	Nitrogen oxide sulfide

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

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

CaH₂

Calcium Hydride

¹A₁

C_2v

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 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

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

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

100

AsH₃

Arsine

¹A₁

C_3v

101

AsH₃⁺

Arsine cation

²A₁

C_3v

102

AsH₄⁺

Arsonium

103

NH₄

Ammonium radical

104

PH₄

Phosphoranyl radical

105

Oxygen atom

³S

K_h

106

O⁺

Oxygen atom cation

⁴S

K_h

107

Sulfur atom

³P

K_h

108

Sulfur atom

109

Selenium atom

³P

K_h

110

Se^-

Selenium atom anion

²P

K_h

111

Se⁺

Selenium atom cation

⁴S

K_h

112

Hydroxyl-d

²Π

C_∞v

113

Hydroxyl radical

²Π

C_∞v

114

OH⁺

hydoxyl cation

³Σ

C_∞v

115

Mercapto-d

²Π

C_∞v

116

Mercapto radical

²Π

C_∞v

117

HS^-

mercapto anion

¹Σ

C_∞v

118

HS⁺

sulfur monohydride cation

³Σ

C_∞v

119

CrH

Chromium hydride

⁶Σ

C_∞v

120

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

121

HSe

Selenium monohydride

²Π

C_∞v

122

HSe^-

selenium monohydride anion

¹Σ

C_∞v

123

HSe⁺

selenium monohydride cation

³Σ

C_∞v

124

D₂O

Deuterium oxide

¹A₁

C_2v

125

H₂O

Water

¹A₁

C_2v

126

H₂O^-

water anion

²A₁

C_2v

127

H₂O^-

water anion

²A^'

C_s

128

H₂O⁺

water cation

²B₁

C_2v

129

HDO

Water-d1

¹A₁

C_2v

130

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

131

H₂S

Hydrogen sulfide

¹A₁

C_2v

132

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

133

H₂Se

Hydrogen selenide

¹A₁

C_2v

134

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

135

H₃S⁺

Sulfonium cation

¹A₁

C_3v

136

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

137

Fluorine atom

²P

K_h

138

F⁺

Fluorine atom cation

³S

K_h

139

Chlorine atom

²P

K_h

140

Cl⁺

Chlorine atom cation

³P

K_h

141

Bromine atom

²P

K_h

142

Br^-

Bromine atom anion

¹S

K_h

143

Br⁺

Bromine atom cation

³P

K_h

144

Hydrofluoric acid-d

¹Σ

C_∞v

145

Hydrogen fluoride

¹Σ

C_∞v

146

HF^-

hydrogen fluoride anion

²Σ

C_∞v

147

HF⁺

hydrogen fluoride cation

²Π

C_∞v

148

DCl

Hydrochloric acid-d

¹Σ

C_∞v

149

HCl

Hydrogen chloride

¹Σ

C_∞v

150

HCl^-

hydrogen chloride anion

²Σ

C_∞v

151

HCl⁺

hydrogen chloride cation

²Π

C_∞v

152

HBr

hydrogen bromide

¹Σ

C_∞v

153

HBr^-

hydrogen bromide anion

²Σ

C_∞v

154

HBr⁺

hydrogen bromide cation

²Π

C_∞v

155

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

156

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

157

Neon atom

¹S

K_h

158

Neon atom

159

Ne⁺

Neon atom cation

²P

K_h

160

Argon atom

¹S

K_h

161

Krypton atom

¹S

K_h

162

Kr⁺

Krypton cation

²P

K_h

163

HeLi⁺

Helium Lithium cation

164

ArH⁺

Argon hydride cation

¹Σ

C_∞v

165

KrH⁺

Protonated Krypton

¹Σ

C_∞v

166

Li₂

Lithium diatomic

¹Σ_g

D_∞v

167

NaLi

lithium sodium

¹Σ

C_∞v

168

Na₂

Sodium diatomic

¹Σ_g

D_∞h

169

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

170

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

171

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

172

LiAl

Lithium Aluminum

173

Al₂

Aluminum diatomic

³Σ_g

D_∞h

174

HBBH

Diborane(2)

³Σ_G

D_∞h

175

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

176

B₂H₆

Diborane

¹A_g

D_2h

177

B₂H₆⁺

Diborane cation

178

CaC

Calcium monocarbide

179

BSi

Boron silicide

⁴Σ

C_∞v

180

BSi

Boron silicide

²Σ

C_∞v

181

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

182

Si₂

Silicon diatomic

³Σ_g

D_∞h

183

GeC

Germanium monocarbide

¹Σ

C_∞v

184

SiGe

Silicon Germanium

185

C₂H

Ethynyl radical

²Σ

C_∞v

186

C₂H^-

Ethynyl anion

¹Σ

C_∞v

187

C₂H₂

Acetylene

¹Σ_g

D_∞h

188

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

189

C₂H₂⁺

acetylene cation

190

H₂CC^-

vinylidene anion

191

HCCH^-

acetylene anion

192

HCCH^-

acetylene anion

193

Si₂H₂

disilyne

194

Si₂H₂

disilyne

195

Si₂H₂

disilyne

196

Si₂H₂

disilyne

197

CH₃Li

methyl lithium

¹A₁

C_3v

198

C₂H₃

vinyl

²A^'

C_s

199

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

200

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

201

C₂H₄

Ethylene

¹A_g

D_2h

202

C₂H₄⁺

Ethylene cation

²B₃

D₂

203

Si₂H₄

Disilene

204

Si₂H₄

Disilene

205

Si₂H₄

Disilene

206

C₂H₅

Ethyl radical

²A^'

C_s

207

C₂H₆

Ethane

¹A_1g

D_3d

208

CH₃SiH₃

methyl silane

¹A₁

C₃

209

Si₂H₆

disilane

¹E_u

D_3d

210

LiN

Lithium Nitride

³Σ

C_∞v

211

LiP

Lithium monophosphide

212

LiP

Lithium monophosphide

213

MgN

Magnesium Nitride

214

MgN

Magnesium Nitride

215

GaAs

Gallium arsenide

³Π

216

GaAs

Gallium arsenide

¹Σ

217

Cyano radical

²Σ

C_∞v

218

Carbon monophosphide

²Σ

C_∞v

219

SiN

Silicon nitride

²Σ

C_∞v

220

SiP

Silicon monophosphide

²Π

C_∞v

221

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

222

N₂

Nitrogen diatomic

223

Phosphorus mononitride

¹Σ

C_∞v

224

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

225

HNC

hydrogen isocyanide

¹Σ

C_∞v

226

HCN

Hydrogen cyanide

¹Σ

C_∞v

227

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

228

HNC⁺

hydrogen isocyanide cation

229

HCP⁺

Phosphaethyne cation

230

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

231

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

232

LiNH₂

lithium amide

233

HBNH

Boranimine

¹Σ

C_∞v

234

H₂NN

Isodiazene

235

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

236

CH₂NH

Methanimine

¹A^'

C_s

237

CH₂NH⁺

Methanimine cation

238

CHNH₂

aminomethylene

239

CHNH₂⁺

Aminocarbene cation

240

BH₂NH₂

Boranamine

241

N₂H₄

Hydrazine

¹A

C₂

242

P₂H₄

Diphosphine

¹A

C₂

243

CH₃NH₂

methyl amine

¹A^'

C_s

244

CH₃PH₂

Methyl phosphine

¹A^'

C_s

245

SiH₃NH₂

Silane, amino

246

BH₃PH₃

borane phosphine

247

BH₃NH₃

borane ammonia

¹A₁

C_3v

248

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

249

N₂H₇⁺

ammonia ammonium dimer

250

LiO

lithium oxide

²Σ

C_∞v

251

NaO

sodium monoxide

²Σ

C_∞v

252

LiSe

Lithium monoselenide

253

BeO

beryllium oxide

¹Σ

C_∞v

254

BeS

beryllium sulfide

¹Σ

C_∞v

255

MgO

magnesium oxide

¹Σ⁺

C_∞v

256

CaO

Calcium monoxide

¹Σ

C_∞v

257

MgS

magnesium sulfide

¹Σ

C_∞v

258

CaS

Calcium sulfide

¹Σ

C_∞v

259

boron monoxide

²Σ

C_∞v

260

AlO

Aluminum monoxide

²Σ

C_∞v

261

boron sulfide

²Σ

C_∞v

262

AlS

Aluminum sulfide

²Σ

C_∞v

263

GaO

Gallium monoxide

²Σ

C_∞v

264

GaS

Gallium monosulfide

265

Carbon monoxide

¹Σ

C_∞v

266

CO^-

carbon monoxide anion

²Π

C_∞v

267

CO⁺

carbon monoxide cation

²Σ

C_∞v

268

carbon monosulfide

¹Σ

C_∞v

269

SiO

Silicon monoxide

¹Σ

C_∞v

270

SiS

silicon monosulfide

¹Σ

C_∞v

271

CSe

Carbon monoselenide

¹Σ

C_∞v

272

GeO

Germanium monoxide

¹Σ

C_∞v

273

SiSe

Silicon Monoselenide

274

SiSe⁺

Silicon Monoselenide cation

275

GeSe

Germanium monoselenide

276

Nitric oxide

²Π

C_∞v

277

NO^-

nitric oxide anion

³Σ

C_∞v

278

NO⁺

nitric oxide cation

¹Σ

C_∞v

279

Mononitrogen monosulfide

²Π

C_∞v

280

Phosphorus monoxide

²Π

C_∞v

281

phosphorus sulfide

²Σ

C_∞v

282

NSe

Nitrogen monoselenide

²Π

C_∞v

283

AsS

Arsenic monosulfide

²Π

C_∞v

284

PSe

Phosphorus monoselenide

²Π

C_∞v

285

AsSe

Arsenic monoselenide

²Π

C_∞v

286

O₂

Oxygen diatomic

³Σ_g

D_∞h

287

O₂^--

dioxygen dianion

288

Sulfur monoxide

³Σ

C_∞v

289

Sulfur monoxide

¹Σ

C_∞v

290

SO⁺

sulfur monoxide cation

²Π

C_∞v

291

S₂

Sulfur diatomic

³Σ_g

D_∞h

292

SeO

Selenium monoxide

³Σ

C_∞v

293

Se₂

Selenium diatomic

³Σ_g

D_∞h

294

LiOH

lithium hydroxide

¹Σ

C_∞v

295

NaOH

sodium hydroxide

¹Σ

C_∞v

296

KOH

Potassium hydroxide

¹Σ

C_∞v

297

BeOH

beryllium monohydroxide

²A^'

C_s

298

MgOH

magnesium hydroxide

²A^'

C_s

299

HBO

Boron hydride oxide

¹Σ

C_∞v

300

HBS

hydrogen boron sulfide

¹Σ

C_∞v

301

COH

Hydroxymethylidyne

302

HCO

Formyl radical

²A^'

C_s

303

HCO^-

formyl anion

¹A^'

C_s

304

HCO⁺

Formyl cation

¹Σ

C_∞v

305

HNO

Nitrosyl hydride

¹A^'

C_s

306

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

307

HO₂

Hydroperoxy radical

²A^"

C_s

308

HSO⁺

Sulfur Monoxide, S-protonated

309

SOH

Sulfur Hydroxide

310

SOH⁺

Sulfur Monoxide, protonated

311

H₂CO

Formaldehyde

¹A₁

C_2v

312

H₂CO^-

formaldehyde anion

²A^'

C_s

313

H₂CO^-

formaldehyde anion

314

H₂CO⁺

formaldehyde cation

²B₂

C_2v

315

H₂CS

Thioformaldehyde

¹A₁

C_2v

316

H₂CS^-

thioformaldehyde anion

317

H₂CS^-

thioformaldehyde anion

318

H₂CSe

Selenoformaldehyde

319

H₂O₂

Hydrogen peroxide

¹A

C₂

320

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

321

H₂OO

water oxide

322

HOSH

hydrogen thioperoxide

323

H₂S₂

Disulfane

¹A

C₂

324

H₂Se₂

hydrogen diselenide

325

CH₂OH

Hydroxymethyl radical

²A

C₁

326

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

327

CH₃O

Methoxy radical

²A^'

C₁

328

CH₃O^-

methoxy anion

¹A₁

C_3v

329

CH₃S

thiomethoxy

²A^'

C_3v

330

NH₂OH

hydroxylamine

¹A^'

C_s

331

NH₂OH⁺

Hydroxylamine cation

332

NH₂SH

Thiohydroxylamine

333

NH₂SH

Thiohydroxylamine

334

NH₃S

sulfidoazane

335

CH₃OH

Methyl alcohol

¹A^'

C_s

336

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

337

CH₃SH

Methanethiol

¹A^'

C_s

338

SiH₃OH

silanol

339

NH₂OH₂⁺

protonated hydroxylamine

340

NH₃OH⁺

N-protonated hydroxylamine

341

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

342

LiF

lithium fluoride

¹Σ

C_∞v

343

LiCl

lithium chloride

¹Σ

C_∞v

344

NaF

sodium fluoride

¹Σ

C_∞v

345

NaF⁺

sodium fluoride cation

²Σ

C_∞v

346

NaCl

Sodium Chloride

¹Σ

C_∞v

347

LiBr

Lithium Bromide

¹Σ

C_∞v

348

LiF⁺

lithium fluoride cation

²Π

C_∞v

349

BeF

Beryllium monofluoride

²Σ

C_∞v

350

BeCl

beryllium monochloride

²Σ

C_∞v

351

MgF

Magnesium monofluoride

²Σ

C_∞v

352

MgCl

magnesium monochloride

²Σ

C_∞v

353

CaBr

Calcium monobromide

354

Boron monofluoride

¹Σ

C_∞v

355

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

356

BCl

boron monochloride

¹Σ

C_∞v

357

GaF

Gallium monofluoride

¹Σ

C_∞v

358

AlBr

Aluminum monobromide

359

GaCl

Gallium monochloride

¹Σ_G

C_∞v

360

GaBr

Gallium monobromide

361

Fluoromethylidyne

²Π

C_∞v

362

CCl

carbon monochloride

²Π

C_∞v

363

SiF

silicon monofluoride

²Π

C_∞v

364

SiCl

Clorosilylidyne

²Π

C_∞v

365

CBr

Carbon monobromide

²Π

C_∞v

366

GeF

Germanium monofluoride

²Π

C_∞v

367

GeCl

Germanium monochloride

²Π

C_∞v

368

GeCl⁺

Germanium monochloride cation

369

SiBr

Silicon monobromide

²Π

C_∞v

370

SiBr⁺

Silicon monobromide cation

371

nitrogen fluoride

³Σ

C_∞v

372

NCl

nitrogen monochloride

³Σ

C_∞v

373

phosphorus monofluoride

³Σ

C_∞v

374

PCl

phosphorus chloride

³Σ

C_∞v

375

PBr

Phosphorus monobromide

376

Oxygen monofluoride

²Π

C_∞v

377

ClO

Monochlorine monoxide

²Π

C_∞v

378

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

379

Monosulfur monofluoride

²Π

C_∞v

380

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

381

SCl

sulfur monochloride

²Π

C_∞v

382

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

383

BrO

Bromine monoxide

²Π

C_∞v

384

BrO⁺

Bromine monoxide cation

385

SBr

Sulfur monobromide radical

386

SBr⁺

Sulfur monobromide cation

387

SeBr

Selenium monobromide

388

BrCl

Bromine monochloride

¹Σ

C_∞v

389

F₂

Fluorine diatomic

¹Σ_g

D_∞h

390

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

391

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

392

ClF⁺

clorine monofluoride cation

²Π

C_∞v

393

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

394

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

395

BrF

Bromine monofluoride

¹Σ

C_∞v

396

Br₂

Bromine diatomic

¹Σ_g

D_∞h

397

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

398

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

399

HCF

Fluoromethylene

¹A^'

C_s

400

HCF

Fluoromethylene

³A^"

C_s

401

HSiF

fluorosilylene

402

HSiCl

Chlorosilylene

403

HSiBr

monobromosilylene

404

HOF

Hypofluorous acid

¹A^'

C_s

405

DOCl

Hypochlorous acid-d

¹A^'

C_s

406

HOCl

hypochlorous acid

¹A^'

C_s

407

HOCl⁺

hypochlorous acid cation

408

F₂H⁺

Fluorine, protonated

¹A^'

C_s

409

ClFH⁺

Chlorine fluoride, F-protonated

410

FClH⁺

Chlorine fluoride, Cl-protonated

411

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

412

CH₂Br

bromomethyl radical

413

CH₂F

fluoromethyl radical

²A

C_s

414

CH₂F⁺

fluoromethyl cation

415

CH₂Cl⁺

chloromethyl cation

416

CH₂Cl

chloromethyl radical

²A^'

C_s

417

CH₂Cl

chloromethyl radical

²B₁

C_2v

418

NH₂Cl

chloramine

¹A^'

C_s

419

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

420

CH₃F⁺

methyl fluoride cation

421

CH₃F

Methyl fluoride

¹A₁

C_3v

422

CH₃Cl

Methyl chloride

¹A₁

C_3v

423

CH₃Cl⁺

Methyl chloride cation

424

SiH₃F

monofluorosilane

¹A₁

C_3v

425

SiH₃Cl

chlorosilane

¹A₁

C₁

426

CH₃Br

methyl bromide

¹A₁

C_3v

427

GeH₃F

monofluorogermane

428

GeH₃Cl

monochlorogermane

429

NH₃Cl⁺

protonated monochloroammonia

430

CH₃ClH⁺

methyl chloride, protonated

431

NH₄Cl

Ammonium chloride

432

LiNe⁺

Lithium Neon cation

433

Ar₂

Argon diatomic

¹S_g

D_∞h

434

C₃

carbon trimer

¹Σ_g

D_∞h

435

C₃

carbon trimer

¹A₁

C_2v

436

SiC₂

Silicon dicarbide

437

C₃H₃

Propargyl radical

²B₁

C_s

438

C₃H₄

cyclopropene

¹A₁

C_2v

439

CH₂CCH₂

allene

¹A₁

D_2d

440

CH₃CCH

propyne

¹A^'

C_3v

441

C₃H₅

Allyl radical

²A₂

C_2v

442

C₃H₆

Cyclopropane

¹A₁^'

D_3h

443

CH₂CHCH₃

Propene

¹A^'

C_s

444

C₃H₇

n-Propyl radical

²A^"

C₁

445

CH₃CHCH₃

Isopropyl radical

²A

C₂

446

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

447

C₃H₈

Propane

¹A₁

C_2v

448

Si₃H₈

trisilane

449

LiCN

lithium cyanide

¹Σ

C*V LiCN

450

KCN

Potassium cyanide

¹Σ

C_∞v

451

KCN

Potassium cyanide

¹Σ

C_∞v

452

KCN

Potassium cyanide

¹A^'

C_s

453

ZnCN

Zinc monocyanide

²Σ

C_∞v

454

ZnNC

Zinc isocyanide

²Σ

C_∞v

455

AlCN

Aluminum monocyanide

456

AlNC

Aluminum isocyanide

457

CNN

Diazocarbene

458

N₃

azide radical

²Π_g

D_∞h

459

HN₃

hydrogen azide

¹A^'

C_s

460

HN₃⁺

Hydrazoic acid cation

461

HNCNH

diiminomethane

¹A

C₂

462

HNNNH⁺

1,2-Triazadienium

463

NH₂NN⁺

hydrazoic acid, protonated

464

CH₃CN

Acetonitrile

¹A₁

C_3v

465

CH₃CN^-

acetonitrile anion

²E

C_3v

466

CH₃CN^-

acetonitrile anion

²A^'

C_s

467

CHNCH₂

2H-Azirine

468

CHNHCH

1H-Azirine

469

H₂CCNH

Ethenimine

470

H₂CNCH

methyleneaminomethylene

471

HCCNH₂

Ethynamine

472

HCNCH₂⁺

2H-Azirine cation

473

NH₂CNH⁺

cyanamide, cn protonated

474

NH₃CN⁺

cyanamide, amine protonated

475

C₂H₅N

Aziridine

¹A^'

C₁

476

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

477

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

478

CH₃CH₂NH₂

Ethylamine

479

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

480

Li₂O

dilithium oxide

¹Σ_g

D_∞h

481

Na₂O

disodium monoxide

¹Σ_g

Linear

482

Na₂O

disodium monoxide

¹A₁

C_2v

483

Na₂S

Sodium sulfide

484

Na₂S

Sodium sulfide

485

LiO₂

Lithium dioxide

486

NaO₂

Sodium superoxide

487

NCO

isocyanato radical

²Π

C_∞v

488

BO₂

Boron dioxide

²A^'

D_∞h

489

N₂O

Nitrous oxide

¹Σ

C_∞v

490

CO₂

Carbon dioxide

¹Σ_g

D_∞h

491

OCS

Carbonyl sulfide

¹Σ

C_∞v

492

SiO₂

silicon dioxide

¹Σ_g

D_∞h

493

CS₂

Carbon disulfide

¹Σ_g

D_∞h

494

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

495

OCSe

Carbonyl selenide

¹Σ

C_∞v

496

SCSe

Carbon sulfide selenide

497

NO₂

Nitrogen dioxide

²A₁

C_2v

498

NSO

sulfinyl amidogen

499

PO₂

Phosphorus dioxide

²A₁

C_2v

500

SNO

Nitrogen oxide sulfide

501

O₃

Ozone

¹A₁

C_s

502

SO₂

Sulfur dioxide

¹A₁

C_2v

503

SSO

Disulfur monoxide

¹A^'

C_s

504

S₃

Sulfur trimer

¹A₁

C_2v

505

S₃

Sulfur trimer

506

SeO₂

Selenium dioxide

¹A₁

C_2v

507

HCCO

ketenyl radical

²Π

C_∞v

508

HCCO

ketenyl radical

²A^"

C_s

509

HCNO

fulminic acid

¹Σ

C_∞v

510

HNCO

Isocyanic acid

¹A^'

C_s

511

HNCS

Isothiocyanic acid

512

HSCN

thiocyanic acid

¹A^'

C_s

513

HOCO

Hydrocarboxyl radical

¹A^'

cis

514

HOCO

Hydrocarboxyl radical

¹A^'

trans

515

HNO₂

Nitrous acid

¹A^'

C_s

516

O₃H⁺

protonated ozone

¹A^'

C_s

517

O₃H⁺

protonated ozone

518

C₂H₂O

Oxirene

¹A₁

C_2v

519

CH₂CO

Ketene

¹A₁

C_2v

520

CH₂CS

Thioketene

521

Be(OH)₂

Beryllium hydroxide

522

Be(OH)₂

Beryllium hydroxide

523

H₂COO

Dioxymethyl radical

²A^'

C_s

524

H₂COO⁺

dioxymethyl cation

²A^'

C_s

525

HCOOH

Formic acid

¹A^'

C_s

526

HCOOH

Formic acid

527

BH₃CO

Borane carbonyl

¹A₁

C_3v

528

CH₂COH⁺

ketene, protonated

529

CH₃CO

Acetyl radical

²A^'

C_s

530

CHONH₂

formamide

¹A^'

Planar

531

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

532

CHSNH₂

thioformamide

533

NHCHSH

Methanimidothioic acid

534

C₂H₄O

Ethylene oxide

¹A₁

C_2v

535

C₂H₄O⁺

ethylene oxide cation

536

CH₃CHO

Acetaldehyde

¹A^'

C_s

537

CH₃CHO⁺

acetaldehyde cation

538

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

539

C₂H₄S

Thiirane

¹A₁

C_2v

540

CH₂CHSH

Ethenethiol

541

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

542

NH₂CHOH⁺

Formamide, O-protonated

543

CH₃SSH

Hydrogen methyl disulfide

544

HSCH₂SH

Methanedithiol

545

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

546

NH₂CH₂OH

aminomethanol

547

CH₃CH₂OH

Ethanol

¹A^'

C_s

548

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

549

CH₃CH₂SH

ethanethiol

¹A^'

C_s

550

CH₃CH₂SH

ethanethiol

¹A

C₁

551

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

552

CH₃SCH₃⁺

dimethyl sulfide cation

553

CNF

iso cyanogen fluoride

¹Σ

C_∞v

554

ClCN

chlorocyanogen

¹Σ

C_∞v

555

BrCN

Cyanogen bromide

¹Σ

C_∞v

556

FBO

Boron monofluoride monoxide

557

BeBr₂

Beryllium bromide

558

CaBr₂

Calcium dibromide

559

BF₂

Boron difluoride radical

²A₁

C_2v

560

FNO

Nitrosyl fluoride

¹A^'

C_s

561

ClNO

Nitrosyl chloride

¹A^'

C_s

562

FSN

Thiazyl fluoride

¹A^'

C_s

563

OPCl

Phosphorus oxychloride

564

CF₂

Difluoromethylene

¹A₁

D_∞h

565

CFCl

chlorofluoromethylene

¹A^'

C_s

566

SiF₂

Silicon difluoride

¹A₁

C_2v

567

CCl₂

dichloromethylene

¹A₁

C_2v

568

SiCl₂

Dichlorosilylene

¹A₁

C_2v

569

GeCl₂

Germanium dichloride

¹A₁

C_2v

570

CBr₂

dibromomethylene

¹A₁

C_2v

571

CBr₂

dibromomethylene

³B₁

C_2v

572

FOO

Dioxygen monofluoride radical

²A^"

C_s

573

FOO⁺

Fluorine dioxide cation

574

ClOO

chloroperoxy radical

²A^"

C_s

575

OClO

Chlorine dioxide

²B₁

D_∞h

576

OClO^-

Chlorine dioxide anion

¹A^'

C_s

577

ClS₂

Sulfur chloride

²A^"

C_s

578

BrOO

Bromine dioxide

579

OBrO

Bromine dioxide radical

²B₁

C_2v

580

NF₂

Difluoroamino radical

²B₁

C_2v

581

PF₂

Phosphorus difluoride

582

PF₂⁺

Phosphorus difluoride cation

583

FClO

chlorosyl fluoride

¹A^'

C_s

584

F₂O

Difluorine monoxide

¹A₁

C_2v

585

ClOF

Chlorine hypofluorite

¹A^'

C_s

586

SF₂

sulfur difluoride

¹A₁

C_2v

587

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

588

SeF₂

Selenium difluoride

589

SeCl₂

Selenium Dichloride

590

SBr₂

Sulfur dibromide

591

SeBr₂

Selenium dibromide

592

Br₃^-

tribromide anion

593

SFCl

Sulfur chloride fluoride

594

HCCF

Fluoroacetylene

¹Σ

C_∞v

595

HCCBr

bromoacetylene

¹Σ

C_∞v

596

BHF₂

Difluoroborane

¹A₁

C_2v

597

BHCl₂

Borane, dichloro-

¹A₁

C_2v

598

CHF₂

difluoromethyl radical

²A

C_s

599

CHF₂⁺

difluoromethyl cation

600

CHFCl

Chlorofluoromethyl radical

601

CHFCl⁺

Chlorofluoromethyl cation

602

CHCl₂⁺

dichloromethyl cation

603

CHBr₂

dibromomethyl radical

604

NHF₂

difluoramine

605

NHCl₂

dichloroamine

606

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

607

SiH₂F₂

difluorosilane

608

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

609

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

610

CH₂Br₂

dibromomethane

¹A₁

C_2v

611

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

612

CH₃MgBr

Methyl Magnesium Bromide

613

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

614

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

615

CH₂FOH

fluoromethanol

616

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

617

CHClCH₃

1-chloroethyl radical

²A

C₁

618

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

619

C₂H₅Br

Ethyl bromide

¹A^'

C_s

620

C₄

Carbon tetramer

³Σ_g

D_∞h

621

C₄

Carbon tetramer

622

C₄H₂

Diacetylene

¹Σ_g

D_∞h

623

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

624

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

625

C₄H₄

Tetrahedrane

626

H₂CCCCH₂

Butatriene

¹A_g

D_2h

627

C₄H₆

1-Methylcyclopropene

¹A

C₁

628

C₄H₆

Cyclobutene

¹A₁

C_2v

629

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

630

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

631

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

632

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

633

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

634

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

635

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

636

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

637

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

638

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

639

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

640

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

641

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

642

C₂N₂

Cyanogen

¹Σ_g

D_∞h

643

P₄

Phosphorus tetramer

¹A₁

T_d

644

As₄

Arsenic tetramer

¹A₁

T_d

645

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

646

H₂CNCN

cyanamide, methylene

647

HNCCNH

Ethenediimine

648

C₃H₃N

acrylonitrile

¹A^'

C_s

649

C₂H₅CN

ethyl cyanide

¹A^'

C_s

650

H₂NCHCHNH₂

diaminoethylene

651

C₃H₇N

Cyclopropylamine

¹A^'

C₁

652

CH₇N₃

triaminomethane

653

C₄H₈

cyclobutane

¹A₁

D_2d

654

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

655

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

656

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

657

N(SiH₃)₃

trisilylamine

658

K₂O₂

dipotassium dioxide

659

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

660

ONNO

NO dimer

¹A_g

trans C2H

661

ONNO

NO dimer

¹A₁

cis C2V

662

S₂N₂

Disulfur dinitride

¹A_G

D_2h

663

CS₃^--

Carbonotrithioate

664

SO₃

Sulfur trioxide

¹A₁^'

D_3h

665

SO₃^--

Sulfate dianion

666

S₄

Sulfur tetramer

667

S₄

Sulfur tetramer

668

S₄

Sulfur tetramer

669

HNO₃

Nitric acid

¹A^'

C_s

670

C₃H₂O

Propadienal

671

C₃H₂O

Propadienal

672

C₂H₂O₂

Ethanedial

¹A_g

C_2h

673

C₂H₃NO

Nitrosoethylene

674

CH₃NCO

methylisocyante

675

HOCH₂CN

cyanomethanol

676

CH₃NO₂

Methane, nitro-

¹A^'

C_s

677

CH₃ONO

Methyl nitrite

¹A^'

C₁

678

H₃AlO₃

Aluminum hydroxide

679

C₃H₄O

Cyclopropanone

¹A₁

C_2v

680

CH₂CHCHO

Acrolein

¹A^'

C_s

681

CH₂CHCHO

Acrolein

682

NH₂CONH₂

Urea

¹A

C₂

683

NH₂CSNH₂

Thiourea

¹A

C₂

684

CH₃COOH

Acetic acid

¹A^'

C_s

685

CH₃OCHO

methyl formate

¹A^'

C_s

686

CH₂C(OH)NH₂

1-amino vinyl alchohol

687

CH₃C(OH)=NH

Ethaninidic acid

688

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

689

CH₃CONH₂

Acetamide

¹A^'

C₁

690

CH₃CSNH₂

Ethanethioamide

691

C₃H₆O

Acetone enol

¹A^'

C_s

692

C₃H₆O

Propylene oxide

¹A

C₁

693

CH₃CH₂CHO

Propanal

¹A^'

C_s

694

CH₃COCH₃

Acetone

¹A₁

C_2v

695

C₃H₆S

Thietane

¹A^'

C_s

696

C₃H₆S

Thiirane, methyl-

¹A

C₁

697

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

698

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

699

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

700

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

701

C₃H₇OH

1-Propanol

702

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

703

C₃H₇SH

1-Propanethiol

¹A^'

C_s

704

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

705

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

706

Li₂F₂

Lithium fluoride dimer

707

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

708

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

709

ClNO₂

Nitryl chloride

¹A₁

C_2v

710

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

711

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

712

CF₂O

Carbonic difluoride

¹A₁

C_2v

713

CF₂O⁺

Carbonic difluoride cation

714

CCl₂O

Phosgene

¹A₁

C_2v

715

BF₃

Borane, trifluoro-

¹A^'

D_3h

716

BF₃⁺

boron trifluoride cation

717

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

718

BClF₂

Chlorodifluoroborane

719

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

720

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

721

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

722

BCl₃⁺

Boron Trichloride cation

723

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

724

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

725

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

726

CF₃

Trifluoromethyl radical

²A₁

C_3v

727

CF₂Cl

difluorochloromethyl radical

728

CFCl₂

dichlorofluoromethyl radical

729

CCl₃

Trichloromethyl radical

²A₁

C₃

730

CBr₃

tribromomethyl radical

731

ClO₂F

Chloryl fluoride

¹A^'

C_s

732

SSCl₂

Thiothionyl chloride

733

NF₃

Nitrogen trifluoride

¹A₁

C_3v

734

PF₃

Phosphorus trifluoride

¹A₁

C_3v

735

NCl₃

nitrogen trichloride

¹A₁

C_3v

736

PCl₃

Phosphorus trichloride

¹A₁

C_3v

737

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

738

HClO₃

Chloric Acid

¹A^'

C_s

739

HClO₃

Chloric Acid

¹A

C₁

740

CHF₃

Methane, trifluoro-

¹A₁

C_3v

741

SiHF₃

trifluorosilane

742

CHCl₃

Chloroform

¹A₁

C_3v

743

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

744

SiHCl₃

Trichlorosilane

¹A₁

C_3v

745

CHFClBr

fluorochlorobromomethane

¹A

C₁

746

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

747

CHBr₂F

dibromofluoromethane

748

AsF₃H⁺

Arsenic trifluoride, protonated

749

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

750

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

751

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

752

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

753

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

754

CHClCHCl

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

¹A_g

C_2h

755

CHClCHCl

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

¹A₁

C_2v

756

CHBrCHBr

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

757

CHBrCHBr

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

758

CH₃COF

Acetyl fluoride

¹A^'

NULL

759

CH₃COCl

Acetyl Chloride

¹A^'

C_s

760

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

761

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

762

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

763

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

764

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

765

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

766

CH₂BrCH₂Cl

1-bromo-2-chloroethane

767

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

768

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

769

CH₂CHCH₂F

Allyl Fluoride

770

CH₂CHCH₂F

Allyl Fluoride

771

CH₃CHCHF

trans-1-Fluoro-1-propene

772

CH₂FCH₂OH

2-fluoroethanol

773

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

774

CH₂FCH₂CH₃

1-Fluoropropane

775

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

776

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

777

B₅H₉

pentaborane9

778

C₅H₄

pentatetraene

779

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

780

C₅H₆

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

¹A^'

C_s

781

C₅H₆

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

¹A^'

C_s

782

C₅H₆

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

¹A^'

C_s

783

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

784

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

785

C₅H₆

Propellane

¹A₁

D_3h

786

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

787

C₅H₈

1,2-Pentadiene

¹A^'

C₁

788

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

789

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

790

C₅H₈

2,3-Pentadiene

¹A

C₁

791

C₅H₈

Bicyclo[1.1.1]pentane

792

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

793

C₅H₈

Cyclopentene

¹A^'

C_s

794

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

795

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

796

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

797

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

798

C₅H₁₀

Cyclopentane

¹A

C₁

799

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

800

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

801

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

802

C₅H₁₂

Pentane

¹A₁

C_2v

803

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

804

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

805

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

806

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

807

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

808

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

809

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

810

C₄H₅N

Pyrrole

¹A₁

C_2v

811

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

812

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

813

C₅H₈

Spiropentane

¹A₁

D_2d

814

C₄H₉N

Cyclobutylamine

¹A^'

C_s

815

C₄H₉N

Pyrrolidine

¹A^'

C_s

816

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

817

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

818

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

819

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

820

B₂O₃

diboron trioxide

821

B₂O₃

diboron trioxide

822

CHOOCHO

diformyl ether

823

H₂SO₄

Sulfuric acid

¹A

C₁

824

C₃H₃NO

Isoxazole

¹A^'

C_s

825

C₃H₃NS

Thiazole

826

CH₃NO₃

Methyl nitrate

¹A^'

C_s

827

C₄H₄O

Furan

¹A₁

C₂

828

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

829

C₄H₄S

Thiophene

¹A₁

C_2v

830

C₄H₄Se

selenophene

831

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

832

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

833

CH₂CHCONH₂

Acrylamide

¹A

C_s

834

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

835

H₂NCH₂COOH

Glycine

¹A^'

C_s

836

C₄H₆O

Cyclobutanone

¹A₁

C_2v

837

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

838

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

839

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

840

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

841

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

842

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

843

C₂H₆N₂O

Urea, methyl-

¹A

C₁

844

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

845

CH₃COOCH₃

methyl acetate

¹A^'

C_s

846

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

847

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

848

C₃H₇NO

Propanamide

¹A^'

C₁

849

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

850

C₄H₈O

Cyclobutanol

¹A^'

C₁

851

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

852

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

853

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

854

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

855

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

856

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

857

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

858

C₃H₈O₂

Propylene glycol

¹A

C₁

859

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

860

C₄H₁₀O

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

¹A

C₁

861

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

862

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

863

C₄H₁₀O

Methyl propyl ether

¹A

C₁

864

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

865

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

866

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

867

C₄H₉SH

1-Butanethiol

868

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

869

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

870

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

871

FNO₃

Fluorine nitrate

¹A^'

C_s

872

ClFO₃

Perchloryl fluoride

¹A₁

C_s

873

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

874

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

875

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

876

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

877

CF₄

Carbon tetrafluoride

¹A₁

T_d

878

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

879

SiF₄

Silicon tetrafluoride

¹A₁

T_d

880

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

881

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

882

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

883

GeF₄

Germanium tetrafluoride

¹A₁

T_d

884

CCl₄

Carbon tetrachloride

¹A₁

T_d

885

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

886

CBrCl₂F

bromodichlorofluoromethane

887

CBr₂ClF

dibromochlorofluoromethane

888

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

889

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

890

CBr₄

Carbon tetrabromide

¹A₁

T_d

891

GeBr₄

Germanium tetrabromide

892

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

893

SeF₄

Selenium tetrafluoride

894

SCl₄

Sulfur tetrachloride

895

CHClCCl₂

Trichloroethylene

¹A^'

C_s

896

HSO₃F

Fluorosulfonic acid

¹A

C₁

897

CH₂ClCCCl

1,3-dichloropropyne

898

CHCl₂CCH

3,3-dichloropropyne

899

CHCl₂CHO

dichloroacetaldehyde

900

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

901

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

902

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

903

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

904

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

905

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

906

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

907

CH₂FCH₂CH₂F

1,3-difluoropropane

908

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

909

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

910

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

911

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

912

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

913

CH₃CClCHCH₃

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

¹A^'

C_s

914

CH₃CClCHCH₃

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

¹A^'

C_s

915

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

916

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

917

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

918

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

919

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

920

C₂H₂N₂O

Furazan

921

C₆H₄

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

¹A_g

C_s

922

C₆H₄

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

¹A₁

C_2v

923

C₆H₅

phenyl

²A₁

C_2v

924

C₆H₆

Prismane

925

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

926

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

927

C₆H₆

Benzene

¹A_1g

D_6h

928

C₆H₆

Benzvalene

¹A₁

C_2v

929

C₆H₆

Dewar Benzene

930

C₆H₈

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

¹A_g

C_s

931

C₆H₈

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

¹A₁

C_2v

932

C₆H₈

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

¹A₁

C_2v

933

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

934

C₆H₈

3-Methylenecyclopentene

¹A

C₁

935

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

936

C₆H₈

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

¹A_g

D_2h

937

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

938

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

939

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

940

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

941

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

942

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

943

C₆H₁₀

1-Hexyne

¹A^'

C_s

944

C₆H₁₀

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

¹A_g

C_2h

945

C₆H₁₀

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

¹A^'

C_s

946

C₆H₁₀

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

¹A^'

C_s

947

C₆H₁₀

2-Hexyne

¹A^'

C₁

948

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

949

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

950

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

951

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

952

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

953

C₆H₁₂

Cyclohexane

¹A_1g

Chair

954

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

955

C₆H₁₂

Ethylcyclobutane

¹A

C₁

956

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

957

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

958

C₆H₁₄

Hexane

¹A_g

C_2h

959

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

960

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

961

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

962

N₃P₃

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

963

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

964

CH₃N₅

5-Aminotetrazole

¹A

C₁

965

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

966

C₄H₄N₂

Pyrazine

¹A_g

D_2h

967

C₄H₄N₂

Pyridazine

¹A₁

C_2v

968

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

969

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

970

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

971

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

972

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

973

C₅H₅N

Pyridine

¹A₁

C_2v

974

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

975

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

976

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

977

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

978

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

979

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

980

C₅H₉N

Pentanenitrile

¹A^'

C_s

981

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

982

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

983

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

984

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

985

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

986

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

987

C₃H₂O₃

vinylene carbonate

988

C₂H₃NO₃

Oxamic acid

¹A^'

H out

989

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

990

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

991

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

992

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

993

C₄H₅NO

3-Methylisoxazole

¹A

C₁

994

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

995

C₄H₅NS

4-Methylthiazole

¹A

C₁

996

C₅H₆O

2H-Pyran

997

C₅H₆O

Pentadienal

998

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

999

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1000

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1001

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1002

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1003

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1004

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1005

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1006

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1007

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1008

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1009

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1010

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1011

C₄H₇NO

Methacrylamide

¹A

C₁

1012

C₄H₇NO

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

¹A^'

C₁

1013

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1014

NH₂COOC₂H₅

Urethane

¹A

C₁

1015

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1016

C₅H₈O

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

¹A

C₁

1017

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1018

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1019

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1020

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1021

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1022

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1023

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1024

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1025

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1026

C₄H₉NO

Butanamide

¹A

C₁

1027

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1028

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1029

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1030

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1031

C₅H₁₀O

Cyclopentanol

¹A

C₁

1032

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1033

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1034

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1035

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1036

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1037

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1038

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1039

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1040

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1041

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1042

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1043

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1044

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1045

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1046

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1047

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1048

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1049

C₅H₁₂O

2-Pentanol

¹A

C₁

1050

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1051

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1052

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1053

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1054

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1055

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1056

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1057

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1058

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1059

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1060

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1061

C₅H₁₂S

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

¹A^'

C₁

1062

C₄F₂

difluorobutadiyne

1063

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1064

B₂F₄

Diboron tetrafluoride

¹A

D₂

1065

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1066

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1067

C₂ClF₃

Ethene, chlorotrifluoro-

1068

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1069

C₂Br₄

tetrabromoethene

1070

SiF₅^-

silicon pentafluoride anion

1071

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1072

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1073

CHCl₂CHCl₂

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

1074

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1075

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1076

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1077

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1078

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1079

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1080

C₄H₈Cl₂

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

¹A_g

C_i

1081

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1082

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1083

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1084

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1085

C₆H₅CH₃

toluene

¹A^'

C_s

1086

CH(CN)₃

tricyanomethane

1087

HN=C=C(CN)₂

Dicyanoketenimine

1088

C₆H₅NH₂

aniline

¹A^'

C_s

1089

C₅H₄O₂

furfural

¹A^'

OCCO cis

1090

C₅H₄O₂

furfural

¹A^'

OCCO trans

1091

C₆H₅OH

phenol

¹A^'

C_s

1092

C₆H₁₂O

Oxepane

1093

F₂CCCF₂

tetrafluoroallene

1094

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1095

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1096

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1097

C₈H₈

cubane

¹A_1G

O_h

1098

S₄N₄

Tetrasulfur tetranitride

1099

S₈

Octasulfur

¹A₁

D_4d

1100

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1101

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1102

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1103

C₆H₄Cl₂

1,4-dichlorobenzene

1104

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1105

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1106

C₃F₆

hexafluoropropene

1107

C₈H₁₈O

1-Octanol

1108

C₁₀H₈

naphthalene

¹A_g

D_2h

1109

C₁₀H₁₀

bullvalene

1110

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1111

C₁₃H₁₀

Fluorene

1112

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	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn^-	Zinc atom anion	zn-
27	Zn⁺	Zinc atom cation	zn+
28	BeH^-	berylium monohydride anion	beh-
29	BeH⁺	beryllium monohydride cation	beh+
30	MgH^-	magnesium monohydride anion	mgh-
31	MgH⁺	magnesium monohydride cation	mgh+
32	CaH	Calcium monohydride	cah
33	CaH⁺	Calcium monohydride cation	cah+
34	TiH	Titanium monohydride	tih
35	ZnH	Zinc monohydride	znh
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	Sc	Scandium atom	sc
39	Sc⁺	Scandium cation	sc+
40	BH^-	boron monohydride anion	bh-
41	BH⁺	boron monohydride cation	bh+
42	AlH^-	aluminum monohydride anion	alh-
43	AlH⁺	aluminum monohydride cation	alh+
44	ScH	Scandium monohydride	sch
45	ScH⁺	Scandium monohydride cation	sch+
46	BH₂^-	boron dihydride anion	bh2-
47	BH₂⁺	Boron dihydride cation	bh2+
48	AlH₂^-	aluminum dihydride anion	alh2-
49	AlH₂⁺	aluminum dihydride cation	alh2+
50	BH₃^-	boron trihydride anion	bh3-
51	AlH₃	aluminum trihydride	alh3
52	AlH₃⁺	aluminum trihydride cation	alh3+
53	ScH₃	Scandium trihydride	sch3
54	GaH₃	Gallium trihydride	gah3
55	BH₄	borohydride	bh4
56	AlH₄^-	Aluminum tetrahydride anion	alh4-
57	C^-	Carbon atom anion	c-
58	Ti	Titanium atom	ti
59	Ti^-	Titanium atom anion	ti-
60	Ti⁺	Titanium atom cation	ti+
61	Sn	Tin atom	sn
62	Sn⁺	Tin cation	sn+
63	CH^-	methylidyne anion	ch-
64	CH⁺	Methylidyne cation	ch+
65	SiH^-	silicon monohydride anion	sih-
66	SiH⁺	silicon monohydride cation	sih+
67	GeH⁺	Germaniun monohyrdide cation	geh+
68	CH₂⁺	methylene cation	ch2+
69	SiH₂^-	silicon dihydride anion	sih2-
70	SiH₂⁺	silicon dihydride cation	sih2+
71	GeH₂^-	germylene anion	geh2-
72	CH₃^-	methyl anion	ch3-
73	CH₃⁺	methyl cation	ch3+
74	SiH₃^-	Silyl anion	sih3-
75	CD₄	methane-d4	cd4
76	CH₂D₂	methane-d2	ch2d2
77	CH₃D	methane-d	ch3d
78	CH₄^-	Methane anion	ch4-
79	CH₄⁺	Methane cation	ch4+
80	CHD₃	methane-d3	chd3
81	SiH₄⁺	Silane cation	sih4+
82	SnH₄	Stannane	snh4
83	N^-	Nitrogen atom anion	n-
84	P^-	Phosphorus atom anion	p-
85	P⁺	Phosphorus atom cation	p+
86	V	Vanadium atom	v
87	Sb	Antimony atom	sb
88	NH^-	Imidogen anion	nh-
89	NH⁺	imidogen cation	nh+
90	PH^-	phosphorus monohydride anion	ph-
91	PH⁺	phosphorus monohydride cation	ph+
92	AsH⁺	Arsenic monohydride cation	ash+
93	SbH	Antimony monohydride	sbh
94	NH₂^-	amino anion	nh2-
95	PH₂^-	Phosphino anion	ph2-
96	PH₂⁺	Phosphino cation	ph2+
97	AsH₂	Arsenic dihydride	ash2
98	AsH₂⁺	Arsenic dihydride cation	ash2+
99	NH₃^-	Ammonia anion	nh3-
100	NH₃⁺	ammonia cation	nh3+
101	SbH₃	Stibine	sbh3
102	NH₄⁺	ammonium cation	nh4+
103	PH₄⁺	phosphonium cation	ph4+
104	O^-	Oxygen atom anion	o-
105	S^-	Sulfur atom anion	s-
106	S⁺	Sulfur atom cation	s+
107	Cr	Chromium atom	cr
108	Te	Tellurium atom	te
109	Te⁺	Tellurium atom cation	te+
110	OH^-	hydroxide anion	oh-
111	TeH	Telluryl radical	teh
112	H₂S^-	Hydrogen sulfide anion	h2s-
113	H₂Te	Hydrogen Telluride	h2te
114	H₃O⁺	hydronium cation	h3o+
115	F^-	Fluorine atom anion	f-
116	Cl^-	Chlorine atom anion	cl-
117	Mn	Manganese atom	mn
118	I	Iodine atom	iodine
119	I^-	Iodine atom anion	iodine-
120	I⁺	Iodine atom cation	iodine+
121	HI	Hydrogen iodide	hi
122	HI⁺	Hydrogen iodide cation	hi+
123	H₂F⁺	dihydrogen fluoride cation	h2f+
124	H₂I⁺	Iodonium	h2i+
125	Ne^-	Neon atom anion	ne-
126	Ar^-	Argon atom anion	ar-
127	Ar⁺	Argon atom cation	ar+
128	Fe	Iron atom	fe
129	Xe	Xenon atom	xe
130	NeH	neon hydrogen	neh
131	NeH⁺	neon hydrogen cation	neh+
132	XeH⁺	Xenon, protonated	xeh+
133	H₂Ar	H2 Ar dimer	h2ar
134	Co	Cobalt atom	cobalt
135	Ni	Nickel atom	ni
136	Li₂^-	lithium diatomic anion	li2-
137	Li₂⁺	lithium diatomic cation	li2+
138	NaLi^-	lithium sodium anion	lina-
139	NaLi⁺	lithium sodium cation	lina+
140	LiK	Lithium Potassium	lik
141	Na₂⁺	sodium diatomic cation	na2+
142	NaK	Sodium Potassium	nak
143	NaK⁺	Sodium Potassium diatomic cation	nak+
144	K₂	Potassium diatomic	k2
145	Cu₂	Copper diatomic	cu2
146	LiBe	Lithium Beryllium	libe
147	LiMg	Lithium magnesium	limg
148	NaBe	Sodium Beryllium	nabe
149	NaMg	Sodium Magnesium	namg
150	Be₂^-	Beryllium diatomic anion	be2-
151	Be₂⁺	Beryllium diatomic cation	be2+
152	BeMg	Beryllium Magnesium	bemg
153	Mg₂^-	magnesium diatomic anion	mg2-
154	Mg₂⁺	magnesium diatomic cation	mg2+
155	Ca₂	Calcium diatomic	ca2
156	LiB	Lithium boride	lib
157	NaAl	Sodium aluminum	naal
158	BeB	Beryllium monoboride	beb
159	B₂	Boron diatomic	b2
160	B₂^-	Boron diatomic anion	b2-
161	B₂⁺	Boron diatomic cation	b2+
162	BAl	Boron Aluminum	bal
163	Al₂^-	aluminum diatomic anion	al2-
164	Al₂⁺	aluminum diatomic cation	al2+
165	BGa	Boron Gallium	bga
166	AlGa	Aluminum Gallium	alga
167	Ga₂	Gallium diatomic	ga2
168	LiBH₄	Lithium borohydride	libh4
169	HBHHBH	Diborane(4) C2V	hbhhbh
170	Al₂H₆	dialane	al2h6
171	Ga₂H₆	digallane	ga2h6
172	LiC	Lithium Carbide	lic
173	BeC	Beryllium Carbide	bec
174	BC	boron monocarbide	bc
175	BC^-	boron monocarbide anion	bc-
176	BC⁺	boron monocarbide cation	bc+
177	AlC	Aluminum carbide	alc
178	C₂^-	carbon diatomic anion	c2-
179	C₂⁺	carbon diatomic cation	c2+
180	SiC	silicon monocarbide	sic
181	SiC^-	silicon monocarbide anion	sic-
182	SiC⁺	silicon monocarbide cation	sic+
183	Si₂^-	silcon diatomic anion	si2-
184	Si₂⁺	silcon diatomic cation	si2+
185	Ge₂	Germanium diatomic	ge2
186	C₂H⁺	Ethynyl cation	c2h+
187	ZnCH₂	Zinc methylene	znch2
188	CCH₂	vinylidene	vinylidene
189	CuCH₃	monomethyl copper	cuch3
190	ZnCH₃	Zinc monomethyl	znch3
191	CH₂BH	methyleneborane	ch2bh
192	C₂H₃^-	vinyl anion	c2h3-
193	C₂H₄^-	Ethylene anion	c2h4-
194	CH₃CH	methylmethylene	ch3ch
195	CH₂SiH₂	silaethylene	ch2sih2
196	CH₃BH₂	methylborane	ch3bh2
197	C₂H₅^-	Ethyl anion	c2h5-
198	C₂H₅⁺	Ethyl cation	c2h5+
199	C₂H₆⁺	ethane cation	c2h6+
200	GeH₃CH₃	methyl germane	geh3ch3
201	C₂H₇⁺	Ethane, protonated	c2h7+
202	LiN⁺	Lithium Nitride cation	lin+
203	BeN	Beryllium mononitride	ben
204	BeN^-	Beryllium mononitride anion	ben-
205	BeN⁺	Beryllium mononitride cation	ben+
206	BN^-	boron nitride anion	bn-
207	AlN^-	aluminum mononitride anion	aln-
208	AlN⁺	aluminum mononitride cation	aln+
209	BP	Boron monophosphide	bp
210	AlP	Aluminum monophosphide	alp
211	GaN	Gallium mononitride	gan
212	GaP	Gallium monophosphide	gap
213	BN	boron nitride	bn
214	BN⁺	boron nitride cation	bn+
215	AlN	Aluminum nitride	aln
216	CN^-	cyanide anion	cn-
217	CN⁺	Cyano cation	cn+
218	CP^-	carbon monophosphide anion	cp-
219	CP⁺	carbon monophosphide cation	cp+
220	SiN^-	silicon mononitride anion	sin-
221	SiN⁺	silicon mononitride cation	sin+
222	SiP^-	Silicon monophosphide anion	sip-
223	SiP⁺	Silicon monophosphide cation	sip+
224	TiN	Titanium mononitride	tin
225	N₂^-	nitrogen diatomic anion	n2-
226	N₂⁺	diatomic nitrogen cation	n2+
227	PN^-	phosphorus nitride anion	pn-
228	PN⁺	phosphorus nitride cation	pn+
229	P₂^-	phosphorus diatomic anion	p2-
230	P₂⁺	phosphorus diatomic cation	p2+
231	AsN	Arsenic mononitride	asn
232	AsP	Arsenic monophosphide	asp
233	SbN	Antimony nitride	sbn
234	As₂	Arsenic diatomic	as2
235	HNB	hydrogen nitrogen boron	hnb
236	HCN^-	Hydrogen cyanide anion	hcn-
237	HCP	Phosphaethyne	hcp
238	NNH	Dinitrogen monohydride	nnh
239	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
240	CNH₂	Aminomethylidyne radical	cnh2
241	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
242	H₂CN	Dihydrogen cyanide radical	h2cn
243	H₂CN⁺	hydrocyanonium cation	h2cn+
244	HCNH	methyleneazane	hcnh
245	HCNH⁺	N-protonated HCN	hcnh+
246	N₂H₂	(E)-diazene	n2h2
247	N₂H₂	(Z)-Diazene	n2h2z
248	CH₂PH	Phosphaethene	ch3p
249	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
250	N₂H₄⁺	hydrazine cation	n2h4+
251	CH₃NH₂⁺	methyl amine cation	ch3nh2+
252	N₂H₅⁺	protonated hydrazine	n2h5+
253	CH₃NH₃⁺	protonated methylamine	ch3nh3+
254	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
255	NH₃NH₃	Ammonia Dimer	nh3nh3
256	LiO^-	lithium oxide anion	lio-
257	LiO⁺	lithium oxide cation	lio+
258	LiS	Lithium monosulfide	lis
259	LiS⁺	Lithium sulfide cation	lis+
260	NaO^-	sodium oxide anion	nao-
261	NaO⁺	sodium oxide cation	nao+
262	KO	Potassium monoxide	ko
263	KO⁺	Potassium monoxide cation	ko+
264	NaS	Sodium sulfide	nas
265	CuO	Copper Monoxide	cuo
266	BeO^-	Beryllium monoxide anion	beo-
267	BeO⁺	Beryllium monoxide cation	beo+
268	MgO^-	magnesium oxide anion	mgo-
269	MgO⁺	magnesium oxide cation	mgo+
270	MgS^-	magnesium sulfide anion	mgs-
271	MgS⁺	magnesium sulfide cation	mgs+
272	ZnO	zinc monoxide	zno
273	ZnS	Zinc sulfide	zns
274	BeS^-	Beryllium monosulfide anion	bes-
275	BeS⁺	Beryllium monosulfide cation	bes+
276	BO^-	boron monoxide anion	bo-
277	AlO^-	Aluminum monoxide anion	alo-
278	AlO⁺	aluminum monoxide cation	alo+
279	BS^-	boron monosulfide anion	bs-
280	BS⁺	boron monosulfide cation	bs+
281	AlS^-	aluminum monosulfide anion	als-
282	AlS⁺	aluminum monosulfide cation	als+
283	ScO	Scandium monoxide	sco
284	BO⁺	boron monoxide cation	bo+
285	CS^-	carbon monosulfide anion	cs-
286	CS⁺	carbon monosulfide cation	cs+
287	SiO^-	silicon monoxide anion	sio-
288	SiO⁺	silicon monoxide cation	sio+
289	SiS^-	silicon monosulfide anion	sis-
290	SiS⁺	silicon monosulfide cation	sis+
291	TiO	Titanium monoxide	tio
292	CSe^-	Carbon monoselenide anion	cse-
293	CSe⁺	Carbon monoselenide cation	cse+
294	GeO⁺	Germanium monoxide cation	geo+
295	GeS	Germanium monosulfide	ges
296	NS^-	nitrogen sulfide anion	ns-
297	NS⁺	nitrogen sulfide cation	ns+
298	PO^-	phosphorus monoxide anion	po-
299	PO⁺	phosphorus monoxide cation	po+
300	PS^-	phosphorus monosulfide anion	ps-
301	PS⁺	phosphorus monosulfide cation	ps+
302	VO	Vanadium monoxide	vo
303	AsO	Arsenic monoxide	aso
304	O₂^-	oxygen diatomic anion	o2-
305	O₂⁺	diatomic oxygen cation	o2+
306	SO^-	sulfur monoxide anion	so-
307	S₂^-	sulfur diatomic anion	s2-
308	S₂⁺	sulfur diatomic cation	s2+
309	SeO^-	selenium monoxide anion	seo-
310	SeO⁺	selenium monoxide cation	seo+
311	SeS	Selenium monosulfide	ses
312	SeS^-	selenium monosulfide anion	ses-
313	SeS⁺	selenium monosulfide cation	ses+
314	TeO	Tellurium monoxide	teo
315	Se₂^-	selenium diatomic anion	se2-
316	Se₂⁺	selenium diatomic cation	se2+
317	Te₂	Tellurium diatomic	te2
318	CaOH	Calcium monohydroxide	caoh
319	COH⁺	Carbon Monoxide, protonated	coh+
320	HCS	Thioformyl radical	hcs
321	HCS^-	Thioformyl anion	hcs-
322	HCS⁺	Thioformyl cation	hcs+
323	HNO^-	Nitrosyl hydride anion	hno-
324	NOH	Hydroxyimidogen	noh
325	NOH⁺	O-protonated nitric oxide	noh+
326	HNS	Sulfur imide	hns
327	HNS^-	Sulfur imide anion	hns-
328	HO₂^-	Hydroperoxy anion	ho2-
329	HO₂⁺	Hydroperoxy cation	ho2+
330	HS₂	Thiosulfeno radical	hs2
331	HOCH	hydroxycarbene	hoch
332	H₂CS⁺	thioformaldehyde cation	h2cs+
333	H₂NO	nitroxide	h2no
334	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
335	H₂S₂⁺	hydrogen disulfide cation	h2s2+
336	CH₃O⁺	Methoxy cation	ch3o+
337	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
338	NH₃O	Ammonia Oxide	nh3o
339	H₂POH	Phosphinous acid	h2poh
340	H₃PO	Phosphine oxide	h3po
341	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
342	CH₃OH^-	Methyl alcohol anion	ch3oh-
343	CH₃SH⁺	Methanethiol cation	ch3sh+
344	CH₃SeH	Methane selenol	ch3seh
345	H₂OH₂O	water dimer	h2oh2o
346	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
347	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
348	H₂ONH₃	Water Ammonia Dimer	h2onh3
349	LiCl^-	lithium chloride anion	licl-
350	LiCl⁺	lithium chloride cation	licl+
351	NaF^-	sodium fluoride anion	naf-
352	KF	Potassium Fluoride	kf
353	NaCl^-	sodium chloride anion	nacl-
354	NaCl⁺	sodium chloride cation	nacl+
355	KCl	Potassium Chloride	kcl
356	CuF	Copper monofluoride	cuf
357	LiBr^-	lithium bromide anion	libr-
358	LiBr⁺	lithium bromide cation	libr+
359	CuCl	Copper monochloride	cucl
360	NaBr	Sodium Bromide	nabr
361	NaBr^-	sodium bromide anion	nabr-
362	NaBr⁺	sodium bromide cation	nabr+
363	KBr	Potassium Bromide	kbr
364	LiI	Lithium Iodide	lii
365	NaI	Sodium Iodide	nai
366	KI	Potassium Iodide	ki
367	LiF^-	lithium fluoride anion	lif-
368	BeF^-	Beryllium monofluoride anion	bef-
369	BeF⁺	Beryllium monofluoride cation	bef+
370	MgF^-	magnesium fluoride anion	mgf-
371	MgF⁺	magnesium fluoride cation	mgf+
372	CaF	Calcium monofluoride	caf
373	MgCl^-	magnesium monochloride anion	mgcl-
374	MgCl⁺	magnesium monochloride cation	mgcl+
375	CaCl	calcium monochloride	cacl
376	TiCl	Titanium Monochloride	ticl
377	ZnF	Zinc monofluoride	znf
378	ZnF^-	Zinc monofluoride anion	znf-
379	ZnF⁺	Zinc monofluoride cation	znf+
380	ZnCl	Zinc monochloride	zncl
381	BeCl^-	beryllium monochloride anion	becl-
382	BeCl⁺	beryllium monochloride cation	becl+
383	BF^-	Boron monofluoride anion	bf-
384	BF⁺	Boron monofluoride cation	bf+
385	AlF^-	Aluminum monofluoride anion	alf-
386	AlF⁺	Aluminum monofluoride cation	alf+
387	BCl^-	boron monochloride anion	bcl-
388	BCl⁺	boron monochloride cation	bcl+
389	AlCl	Aluminum monochloride	alcl
390	AlCl^-	aluminum monochloride anion	alcl-
391	AlCl⁺	aluminum monochloride cation	alcl+
392	ScF	Scandium monofluoride	scf
393	BBr	Boron monobromide	bbr
394	GaF⁺	Gallium monofluoride cation	gaf+
395	GaCl⁺	Gallium monochloride cation	gacl+
396	AlI	Aluminum monoiodide	ali
397	CF^-	carbon monofluoride anion	cf-
398	CF⁺	carbon monofluoride cation	cf+
399	CCl^-	carbon monochloride anion	ccl-
400	CCl⁺	carbon monochloride cation	ccl+
401	SiF^-	silicon monofluoride anion	sif-
402	SiF⁺	silicon monofluoride cation	sif+
403	SiCl^-	silicon monochloride anion	sicl-
404	SiCl⁺	silicon monochloride cation	sicl+
405	GeF⁺	Germanium monofluoride cation	gef+
406	NF^-	nitrogen monofluorine anion	nf-
407	NF⁺	nitrogen monofluoirde cation	nf+
408	NCl^-	nitrogen monochloride anion	ncl-
409	NCl⁺	nitrogen monochloride cation	ncl+
410	PF^-	phosphorus monofluoride anion	pf-
411	PF⁺	phosphorus monofluoride cation	pf+
412	PCl^-	phosphorus monochloride anion	pcl-
413	PCl⁺	phosphorus monochloride cation	pcl+
414	AsF	Arsenic monofluoride	asf
415	NBr	nitrogen monobromide	nbr
416	AsCl	Arsenic monochloride	ascl
417	SbF	Antimony monofluoride	sbf
418	SbCl	Antimony monochloride	sbcl
419	FO^-	flourine oxide anion	fo-
420	FO⁺	fluorine monoxide cation	fo+
421	ClO^-	chlorine monoxide anion	clo-
422	SF^-	sulfur monofluoride anion	sf-
423	SCl^-	sulfur monochloride anion	scl-
424	BrO^-	Bromine monoxide anion	bro-
425	SeF	Selenium monofluoride	sef
426	SeCl	Selenium monochloride	secl
427	IO	Iodine monoxide	io
428	F₂^-	flourine diatomic anion	f2-
429	ClF^-	clorine monofluoride anion	clf-
430	Cl₂^-	chlorine diatomic anion	cl2-
431	BrF^-	bromine fluoride anion	brf-
432	BrF⁺	bromine fluoride cation	brf+
433	BrCl^-	bromine chloride anion	brcl-
434	BrCl⁺	bromine chloride cation	brcl+
435	IF	Iodine monofluoride	if
436	ICl	Iodine monochloride	icl
437	IBr	Iodine monobromide	ibr
438	I₂	Iodine diatomic	i2
439	I₂⁺	Iodine diatomic cation	i2+
440	HCCl	Chloromethylene	hccl
441	CHBr	bromomethylene	chbr
442	HOBr	Hypobromous acid	hobr
443	HOBr⁺	Hypobromous acid cation	hobr+
444	HOI	Hypoiodous acid	hoi
445	FHF	Hydrogen difluoride	fhf
446	FHF^-	Hydrogen difluoride anion	fhf-
447	NH₂F	monofluoroamine	nh2f
448	CD₃F	methylfluoride-d3	cd3f
449	CD₃Cl	methyl chloride d3	cd3cl
450	SiH₃Br	bromosilane	sih3br
451	CH₃I	methyl iodide	ch3i
452	SiH₃I	Silyl Iodide	sih3i
453	Ne₂	Neon diatomic	ne2
454	Ne₂⁺	Neon diatomic cation	ne2+
455	Ar₂⁺	Argon diatomic cation	ar2+
456	Li₃	Lithium trimer	li3
457	Li₃⁺	Lithium trimer cation	li3+
458	C₃⁺	carbon trimer cation	c3+
459	C₃H₃	cyclopropenyl radical	cpr
460	C₃H₃^-	Propargyl anion	c3h3-
461	C₃H₃⁺	cyclopropenyl cation	cpr+
462	C₃H₃⁺	Propargyl cation	c3h3+
463	C₃H₅⁺	Allyl cation	allyl+
464	CH₃CHCH	1-propenyl radical	ch3chch
465	Zn(CH₃)₂	dimethyl zinc	dmz
466	C₃H₇⁺	cyclopropane, protonated	c3h7+
467	SiH₂(CH₃)₂	dimethylsilane	dms
468	NaCN	Sodium Cyanide	nacn
469	CuCN	Copper cyanide	cucn
470	CN₂	3H-Diazirin-3-ylidene	cn2
471	NCN	Cyanoimidogen	ncn
472	N₃^-	azide anion	n3-
473	N₃⁺	azide cation	n3+
474	HCCN	cyanomethylene	hccn
475	HCNN	diazomethyl radical	hcnn
476	CH₂N₂	diazirine	ch2n2
477	CH₂NN	diazomethane	ch2nn
478	NH₂CN	cyanamide	cyanamide
479	CH₃CN⁺	Acetonitrile cation	ch3cn+
480	CH₃NC	methyl isocyanide	ch3nc
481	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
482	NCNH₃⁺	Cyanamide, protonated	ncnh3+
483	CH₂CHNH	vinylazine	ch2chnh
484	CH₃CHN	methylmethaniminyl radical	ch3chn
485	NHCHNH₂	aminomethanimine	cn2h4
486	CH₂CHNH₂	aminoethene	aminoethene
487	CH₂NCH₃	N-methylmethanimine	nmm
488	CH₃CHNH	ethanimine	ethanimine
489	NH₂BHNH₂	diaminoborane	nh2bhnh2
490	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
491	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
492	CH₃PHCH₃	dimethylphosphine	ch3phch3
493	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
494	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
495	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
496	Li₂O⁺	dilithium oxide cation	li2o+
497	Li₂S	dilithium sulfide	li2s
498	CCO	Dicarbon monoxide	cco
499	CNO^-	fulminate	cno-
500	NCO^-	cyanate	nco-

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-

Calcium atom

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

alh3

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

Titanium atom

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-

100

NH₃⁺

ammonia cation

nh3+

101

SbH₃

Stibine

sbh3

102

NH₄⁺

ammonium cation

nh4+

103

PH₄⁺

phosphonium cation

ph4+

104

O^-

Oxygen atom anion

105

S^-

Sulfur atom anion

106

S⁺

Sulfur atom cation

107

Chromium atom

108

Tellurium atom

109

Te⁺

Tellurium atom cation

te+

110

OH^-

hydroxide anion

oh-

111

TeH

Telluryl radical

teh

112

H₂S^-

Hydrogen sulfide anion

h2s-

113

H₂Te

Hydrogen Telluride

h2te

114

H₃O⁺

hydronium cation

h3o+

115

F^-

Fluorine atom anion

116

Cl^-

Chlorine atom anion

cl-

117

Manganese atom

118

Iodine atom

iodine

119

I^-

Iodine atom anion

iodine-

120

I⁺

Iodine atom cation

iodine+

121

Hydrogen iodide

122

HI⁺

Hydrogen iodide cation

hi+

123

H₂F⁺

dihydrogen fluoride cation

h2f+

124

H₂I⁺

Iodonium

h2i+

125

Ne^-

Neon atom anion

ne-

126

Ar^-

Argon atom anion

ar-

127

Ar⁺

Argon atom cation

ar+

128

Iron atom

129

Xenon atom

130

NeH

neon hydrogen

neh

131

NeH⁺

neon hydrogen cation

neh+

132

XeH⁺

Xenon, protonated

xeh+

133

H₂Ar

H2 Ar dimer

h2ar

134

Cobalt atom

cobalt

135

Nickel atom

136

Li₂^-

lithium diatomic anion

li2-

137

Li₂⁺

lithium diatomic cation

li2+

138

NaLi^-

lithium sodium anion

lina-

139

NaLi⁺

lithium sodium cation

lina+

140

LiK

Lithium Potassium

lik

141

Na₂⁺

sodium diatomic cation

na2+

142

NaK

Sodium Potassium

nak

143

NaK⁺

Sodium Potassium diatomic cation

nak+

144

K₂

Potassium diatomic

145

Cu₂

Copper diatomic

cu2

146

LiBe

Lithium Beryllium

libe

147

LiMg

Lithium magnesium

limg

148

NaBe

Sodium Beryllium

nabe

149

NaMg

Sodium Magnesium

namg

150

Be₂^-

Beryllium diatomic anion

be2-

151

Be₂⁺

Beryllium diatomic cation

be2+

152

BeMg

Beryllium Magnesium

bemg

153

Mg₂^-

magnesium diatomic anion

mg2-

154

Mg₂⁺

magnesium diatomic cation

mg2+

155

Ca₂

Calcium diatomic

ca2

156

LiB

Lithium boride

lib

157

NaAl

Sodium aluminum

naal

158

BeB

Beryllium monoboride

beb

159

B₂

Boron diatomic

160

B₂^-

Boron diatomic anion

b2-

161

B₂⁺

Boron diatomic cation

b2+

162

BAl

Boron Aluminum

bal

163

Al₂^-

aluminum diatomic anion

al2-

164

Al₂⁺

aluminum diatomic cation

al2+

165

BGa

Boron Gallium

bga

166

AlGa

Aluminum Gallium

alga

167

Ga₂

Gallium diatomic

ga2

168

LiBH₄

Lithium borohydride

libh4

169

HBHHBH

Diborane(4) C2V

hbhhbh

170

Al₂H₆

dialane

al2h6

171

Ga₂H₆

digallane

ga2h6

172

LiC

Lithium Carbide

lic

173

BeC

Beryllium Carbide

bec

174

boron monocarbide

175

BC^-

boron monocarbide anion

bc-

176

BC⁺

boron monocarbide cation

bc+

177

AlC

Aluminum carbide

alc

178

C₂^-

carbon diatomic anion

c2-

179

C₂⁺

carbon diatomic cation

c2+

180

SiC

silicon monocarbide

sic

181

SiC^-

silicon monocarbide anion

sic-

182

SiC⁺

silicon monocarbide cation

sic+

183

Si₂^-

silcon diatomic anion

si2-

184

Si₂⁺

silcon diatomic cation

si2+

185

Ge₂

Germanium diatomic

ge2

186

C₂H⁺

Ethynyl cation

c2h+

187

ZnCH₂

Zinc methylene

znch2

188

CCH₂

vinylidene

189

CuCH₃

monomethyl copper

cuch3

190

ZnCH₃

Zinc monomethyl

znch3

191

CH₂BH

methyleneborane

ch2bh

192

C₂H₃^-

vinyl anion

c2h3-

193

C₂H₄^-

Ethylene anion

c2h4-

194

CH₃CH

methylmethylene

ch3ch

195

CH₂SiH₂

silaethylene

ch2sih2

196

CH₃BH₂

methylborane

ch3bh2

197

C₂H₅^-

Ethyl anion

c2h5-

198

C₂H₅⁺

Ethyl cation

c2h5+

199

C₂H₆⁺

ethane cation

c2h6+

200

GeH₃CH₃

methyl germane

geh3ch3

201

C₂H₇⁺

Ethane, protonated

c2h7+

202

LiN⁺

Lithium Nitride cation

lin+

203

BeN

Beryllium mononitride

ben

204

BeN^-

Beryllium mononitride anion

ben-

205

BeN⁺

Beryllium mononitride cation

ben+

206

BN^-

boron nitride anion

bn-

207

AlN^-

aluminum mononitride anion

aln-

208

AlN⁺

aluminum mononitride cation

aln+

209

Boron monophosphide

210

AlP

Aluminum monophosphide

alp

211

GaN

Gallium mononitride

gan

212

GaP

Gallium monophosphide

gap

213

boron nitride

214

BN⁺

boron nitride cation

bn+

215

AlN

Aluminum nitride

aln

216

CN^-

cyanide anion

cn-

217

CN⁺

Cyano cation

cn+

218

CP^-

carbon monophosphide anion

cp-

219

CP⁺

carbon monophosphide cation

cp+

220

SiN^-

silicon mononitride anion

sin-

221

SiN⁺

silicon mononitride cation

sin+

222

SiP^-

Silicon monophosphide anion

sip-

223

SiP⁺

Silicon monophosphide cation

sip+

224

TiN

Titanium mononitride

tin

225

N₂^-

nitrogen diatomic anion

n2-

226

N₂⁺

diatomic nitrogen cation

n2+

227

PN^-

phosphorus nitride anion

pn-

228

PN⁺

phosphorus nitride cation

pn+

229

P₂^-

phosphorus diatomic anion

p2-

230

P₂⁺

phosphorus diatomic cation

p2+

231

AsN

Arsenic mononitride

asn

232

AsP

Arsenic monophosphide

asp

233

SbN

Antimony nitride

sbn

234

As₂

Arsenic diatomic

as2

235

HNB

hydrogen nitrogen boron

hnb

236

HCN^-

Hydrogen cyanide anion

hcn-

237

HCP

Phosphaethyne

hcp

238

NNH

Dinitrogen monohydride

nnh

239

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

240

CNH₂

Aminomethylidyne radical

cnh2

241

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

242

H₂CN

Dihydrogen cyanide radical

h2cn

243

H₂CN⁺

hydrocyanonium cation

h2cn+

244

HCNH

methyleneazane

hcnh

245

HCNH⁺

N-protonated HCN

hcnh+

246

N₂H₂

(E)-diazene

n2h2

247

N₂H₂

(Z)-Diazene

n2h2z

248

CH₂PH

Phosphaethene

ch3p

249

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

250

N₂H₄⁺

hydrazine cation

n2h4+

251

CH₃NH₂⁺

methyl amine cation

ch3nh2+

252

N₂H₅⁺

protonated hydrazine

n2h5+

253

CH₃NH₃⁺

protonated methylamine

ch3nh3+

254

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

255

NH₃NH₃

Ammonia Dimer

nh3nh3

256

LiO^-

lithium oxide anion

lio-

257

LiO⁺

lithium oxide cation

lio+

258

LiS

Lithium monosulfide

lis

259

LiS⁺

Lithium sulfide cation

lis+

260

NaO^-

sodium oxide anion

nao-

261

NaO⁺

sodium oxide cation

nao+

262

Potassium monoxide

263

KO⁺

Potassium monoxide cation

ko+

264

NaS

Sodium sulfide

nas

265

CuO

Copper Monoxide

cuo

266

BeO^-

Beryllium monoxide anion

beo-

267

BeO⁺

Beryllium monoxide cation

beo+

268

MgO^-

magnesium oxide anion

mgo-

269

MgO⁺

magnesium oxide cation

mgo+

270

MgS^-

magnesium sulfide anion

mgs-

271

MgS⁺

magnesium sulfide cation

mgs+

272

ZnO

zinc monoxide

zno

273

ZnS

Zinc sulfide

zns

274

BeS^-

Beryllium monosulfide anion

bes-

275

BeS⁺

Beryllium monosulfide cation

bes+

276

BO^-

boron monoxide anion

bo-

277

AlO^-

Aluminum monoxide anion

alo-

278

AlO⁺

aluminum monoxide cation

alo+

279

BS^-

boron monosulfide anion

bs-

280

BS⁺

boron monosulfide cation

bs+

281

AlS^-

aluminum monosulfide anion

als-

282

AlS⁺

aluminum monosulfide cation

als+

283

ScO

Scandium monoxide

sco

284

BO⁺

boron monoxide cation

bo+

285

CS^-

carbon monosulfide anion

cs-

286

CS⁺

carbon monosulfide cation

cs+

287

SiO^-

silicon monoxide anion

sio-

288

SiO⁺

silicon monoxide cation

sio+

289

SiS^-

silicon monosulfide anion

sis-

290

SiS⁺

silicon monosulfide cation

sis+

291

TiO

Titanium monoxide

tio

292

CSe^-

Carbon monoselenide anion

cse-

293

CSe⁺

Carbon monoselenide cation

cse+

294

GeO⁺

Germanium monoxide cation

geo+

295

GeS

Germanium monosulfide

ges

296

NS^-

nitrogen sulfide anion

ns-

297

NS⁺

nitrogen sulfide cation

ns+

298

PO^-

phosphorus monoxide anion

po-

299

PO⁺

phosphorus monoxide cation

po+

300

PS^-

phosphorus monosulfide anion

ps-

301

PS⁺

phosphorus monosulfide cation

ps+

302

Vanadium monoxide

303

AsO

Arsenic monoxide

aso

304

O₂^-

oxygen diatomic anion

o2-

305

O₂⁺

diatomic oxygen cation

o2+

306

SO^-

sulfur monoxide anion

so-

307

S₂^-

sulfur diatomic anion

s2-

308

S₂⁺

sulfur diatomic cation

s2+

309

SeO^-

selenium monoxide anion

seo-

310

SeO⁺

selenium monoxide cation

seo+

311

SeS

Selenium monosulfide

ses

312

SeS^-

selenium monosulfide anion

ses-

313

SeS⁺

selenium monosulfide cation

ses+

314

TeO

Tellurium monoxide

teo

315

Se₂^-

selenium diatomic anion

se2-

316

Se₂⁺

selenium diatomic cation

se2+

317

Te₂

Tellurium diatomic

te2

318

CaOH

Calcium monohydroxide

caoh

319

COH⁺

Carbon Monoxide, protonated

coh+

320

HCS

Thioformyl radical

hcs

321

HCS^-

Thioformyl anion

hcs-

322

HCS⁺

Thioformyl cation

hcs+

323

HNO^-

Nitrosyl hydride anion

hno-

324

NOH

Hydroxyimidogen

noh

325

NOH⁺

O-protonated nitric oxide

noh+

326

HNS

Sulfur imide

hns

327

HNS^-

Sulfur imide anion

hns-

328

HO₂^-

Hydroperoxy anion

ho2-

329

HO₂⁺

Hydroperoxy cation

ho2+

330

HS₂

Thiosulfeno radical

hs2

331

HOCH

hydroxycarbene

hoch

332

H₂CS⁺

thioformaldehyde cation

h2cs+

333

H₂NO

nitroxide

h2no

334

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

335

H₂S₂⁺

hydrogen disulfide cation

h2s2+

336

CH₃O⁺

Methoxy cation

ch3o+

337

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

338

NH₃O

Ammonia Oxide

nh3o

339

H₂POH

Phosphinous acid

h2poh

340

H₃PO

Phosphine oxide

h3po

341

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

342

CH₃OH^-

Methyl alcohol anion

ch3oh-

343

CH₃SH⁺

Methanethiol cation

ch3sh+

344

CH₃SeH

Methane selenol

ch3seh

345

H₂OH₂O

water dimer

h2oh2o

346

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

347

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

348

H₂ONH₃

Water Ammonia Dimer

h2onh3

349

LiCl^-

lithium chloride anion

licl-

350

LiCl⁺

lithium chloride cation

licl+

351

NaF^-

sodium fluoride anion

naf-

352

Potassium Fluoride

353

NaCl^-

sodium chloride anion

nacl-

354

NaCl⁺

sodium chloride cation

nacl+

355

KCl

Potassium Chloride

kcl

356

CuF

Copper monofluoride

cuf

357

LiBr^-

lithium bromide anion

libr-

358

LiBr⁺

lithium bromide cation

libr+

359

CuCl

Copper monochloride

cucl

360

NaBr

Sodium Bromide

nabr

361

NaBr^-

sodium bromide anion

nabr-

362

NaBr⁺

sodium bromide cation

nabr+

363

KBr

Potassium Bromide

kbr

364

LiI

Lithium Iodide

lii

365

NaI

Sodium Iodide

nai

366

Potassium Iodide

367

LiF^-

lithium fluoride anion

lif-

368

BeF^-

Beryllium monofluoride anion

bef-

369

BeF⁺

Beryllium monofluoride cation

bef+

370

MgF^-

magnesium fluoride anion

mgf-

371

MgF⁺

magnesium fluoride cation

mgf+

372

CaF

Calcium monofluoride

caf

373

MgCl^-

magnesium monochloride anion

mgcl-

374

MgCl⁺

magnesium monochloride cation

mgcl+

375

CaCl

calcium monochloride

cacl

376

TiCl

Titanium Monochloride

ticl

377

ZnF

Zinc monofluoride

znf

378

ZnF^-

Zinc monofluoride anion

znf-

379

ZnF⁺

Zinc monofluoride cation

znf+

380

ZnCl

Zinc monochloride

zncl

381

BeCl^-

beryllium monochloride anion

becl-

382

BeCl⁺

beryllium monochloride cation

becl+

383

BF^-

Boron monofluoride anion

bf-

384

BF⁺

Boron monofluoride cation

bf+

385

AlF^-

Aluminum monofluoride anion

alf-

386

AlF⁺

Aluminum monofluoride cation

alf+

387

BCl^-

boron monochloride anion

bcl-

388

BCl⁺

boron monochloride cation

bcl+

389

AlCl

Aluminum monochloride

alcl

390

AlCl^-

aluminum monochloride anion

alcl-

391

AlCl⁺

aluminum monochloride cation

alcl+

392

ScF

Scandium monofluoride

scf

393

BBr

Boron monobromide

bbr

394

GaF⁺

Gallium monofluoride cation

gaf+

395

GaCl⁺

Gallium monochloride cation

gacl+

396

AlI

Aluminum monoiodide

ali

397

CF^-

carbon monofluoride anion

cf-

398

CF⁺

carbon monofluoride cation

cf+

399

CCl^-

carbon monochloride anion

ccl-

400

CCl⁺

carbon monochloride cation

ccl+

401

SiF^-

silicon monofluoride anion

sif-

402

SiF⁺

silicon monofluoride cation

sif+

403

SiCl^-

silicon monochloride anion

sicl-

404

SiCl⁺

silicon monochloride cation

sicl+

405

GeF⁺

Germanium monofluoride cation

gef+

406

NF^-

nitrogen monofluorine anion

nf-

407

NF⁺

nitrogen monofluoirde cation

nf+

408

NCl^-

nitrogen monochloride anion

ncl-

409

NCl⁺

nitrogen monochloride cation

ncl+

410

PF^-

phosphorus monofluoride anion

pf-

411

PF⁺

phosphorus monofluoride cation

pf+

412

PCl^-

phosphorus monochloride anion

pcl-

413

PCl⁺

phosphorus monochloride cation

pcl+

414

AsF

Arsenic monofluoride

asf

415

NBr

nitrogen monobromide

nbr

416

AsCl

Arsenic monochloride

ascl

417

SbF

Antimony monofluoride

sbf

418

SbCl

Antimony monochloride

sbcl

419

FO^-

flourine oxide anion

fo-

420

FO⁺

fluorine monoxide cation

fo+

421

ClO^-

chlorine monoxide anion

clo-

422

SF^-

sulfur monofluoride anion

sf-

423

SCl^-

sulfur monochloride anion

scl-

424

BrO^-

Bromine monoxide anion

bro-

425

SeF

Selenium monofluoride

sef

426

SeCl

Selenium monochloride

secl

427

Iodine monoxide

428

F₂^-

flourine diatomic anion

f2-

429

ClF^-

clorine monofluoride anion

clf-

430

Cl₂^-

chlorine diatomic anion

cl2-

431

BrF^-

bromine fluoride anion

brf-

432

BrF⁺

bromine fluoride cation

brf+

433

BrCl^-

bromine chloride anion

brcl-

434

BrCl⁺

bromine chloride cation

brcl+

435

Iodine monofluoride

436

ICl

Iodine monochloride

icl

437

IBr

Iodine monobromide

ibr

438

I₂

Iodine diatomic

439

I₂⁺

Iodine diatomic cation

i2+

440

HCCl

Chloromethylene

hccl

441

CHBr

bromomethylene

chbr

442

HOBr

Hypobromous acid

hobr

443

HOBr⁺

Hypobromous acid cation

hobr+

444

HOI

Hypoiodous acid

hoi

445

FHF

Hydrogen difluoride

fhf

446

FHF^-

Hydrogen difluoride anion

fhf-

447

NH₂F

monofluoroamine

nh2f

448

CD₃F

methylfluoride-d3

cd3f

449

CD₃Cl

methyl chloride d3

cd3cl

450

SiH₃Br

bromosilane

sih3br

451

CH₃I

methyl iodide

ch3i

452

SiH₃I

Silyl Iodide

sih3i

453

Ne₂

Neon diatomic

ne2

454

Ne₂⁺

Neon diatomic cation

ne2+

455

Ar₂⁺

Argon diatomic cation

ar2+

456

Li₃

Lithium trimer

li3

457

Li₃⁺

Lithium trimer cation

li3+

458

C₃⁺

carbon trimer cation

c3+

459

C₃H₃

cyclopropenyl radical

cpr

460

C₃H₃^-

Propargyl anion

c3h3-

461

C₃H₃⁺

cyclopropenyl cation

cpr+

462

C₃H₃⁺

Propargyl cation

c3h3+

463

C₃H₅⁺

Allyl cation

allyl+

464

CH₃CHCH

1-propenyl radical

ch3chch

465

Zn(CH₃)₂

dimethyl zinc

dmz

466

C₃H₇⁺

cyclopropane, protonated

c3h7+

467

SiH₂(CH₃)₂

dimethylsilane

dms

468

NaCN

Sodium Cyanide

nacn

469

CuCN

Copper cyanide

cucn

470

CN₂

3H-Diazirin-3-ylidene

cn2

471

NCN

Cyanoimidogen

ncn

472

N₃^-

azide anion

n3-

473

N₃⁺

azide cation

n3+

474

HCCN

cyanomethylene

hccn

475

HCNN

diazomethyl radical

hcnn

476

CH₂N₂

diazirine

ch2n2

477

CH₂NN

diazomethane

ch2nn

478

NH₂CN

cyanamide

479

CH₃CN⁺

Acetonitrile cation

ch3cn+

480

CH₃NC

methyl isocyanide

ch3nc

481

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

482

NCNH₃⁺

Cyanamide, protonated

ncnh3+

483

CH₂CHNH

vinylazine

ch2chnh

484

CH₃CHN

methylmethaniminyl radical

ch3chn

485

NHCHNH₂

aminomethanimine

cn2h4

486

CH₂CHNH₂

aminoethene

487

CH₂NCH₃

N-methylmethanimine

nmm

488

CH₃CHNH

ethanimine

489

NH₂BHNH₂

diaminoborane

nh2bhnh2

490

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

491

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

492

CH₃PHCH₃

dimethylphosphine

ch3phch3

493

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

494

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

495

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

496

Li₂O⁺

dilithium oxide cation

li2o+

497

Li₂S

dilithium sulfide

li2s

498

CCO

Dicarbon monoxide

cco

499

CNO^-

fulminate

cno-

500

NCO^-

cyanate

nco-

501

SCN

thiocyanato radical

scn

502

SCN^-

thiocyanide anion

scn-

503

BO₂^-

Boron dioxide anion

bo2-

504

BO₂⁺

Boron dioxide cation

bo2+

505

N₂O^-

Nitrous oxide anion

n2o-

506

N₂O⁺

Nitrous oxide cation

n2o+

507

NNS

Nitrogen sulfide

nns

508

PPO

Phosphorus oxide phosphide

ppo

509

CO₂^-

Carbon dioxide anion

co2-

510

CO₂⁺

Carbon dioxide cation

co2+

511

OCS⁺

Carbonyl sulfide cation

cos+

512

CS₂^-

Carbon disulfide anion

cs2-

513

CS₂⁺

Carbon disulfide cation

cs2+

514

TiO₂

Titanium dioxide

tio2

515

SiS₂

Silicon disulfide

sis2

516

GeS₂

Germanium disulfide

ges2

517

CSe₂

Carbon diselenide

cse2

518

SCTe

Carbon sulfide Telluride

scte

519

NO₂^-

Nitrogen dioxide anion

no2-

520

NO₂⁺

Nitrogen dioxide cation

no2+

521

PO₂^-

Phosphorus dioxide anion

po2-

522

PO₂⁺

Phosphorus dioxide cation

po2+

523

AsO₂

Aresenic dioxide

aso2

524

O₃^-

Ozone anion

o3-

525

O₃⁺

Ozone cation

o3+

526

SO₂^-

Sulfur dioxide anion

so2-

527

SO₂⁺

Sulfur dioxide cation

so2+

528

S₃^-

Sulfur trimer anion

s3-

529

S₃⁺

Sulfur trimer cation

s3+

530

SeO₂⁺

Selenium dioxide cation

seo2+

531

TeO₂

Tellurium Dioxide

teo2

532

CS₂H⁺

Carbon disulfide, protonated

cs2h+

533

HOCN

cyanic acid

hocn

534

HCO₂^-

formate anion

hco2-

535

HNNO

nitrosoazane

hnno

536

HNNO⁺

Nitrous oxide, N-protonated

hnno+

537

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

538

HCOO

formate neutral radical

hcoo

539

HOCO⁺

Hydrocarboxyl cation

hoco+

540

HNO₂⁺

nitrous acid cation

hno2+

541

SO₂H⁺

protonated sulfur dioxide

so2h+

542

CH₂CO⁺

Ketene cation

ch2co+

543

HCCOH

ethynol

hccoh

544

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

545

NH₂NO

Nitrosamide

nh2no

546

CH₂O₂

Dioxirane

diox

547

H₂O₃

Hydrogen trioxide

h2o3

548

HSSSH

trisulfane

hsssh

549

NaOCH₃

Sodium methoxide

naoch3

550

CH₂BOH

hydroxy(methylene)borane

ch2boh

551

CH₃BO

Borane, methyloxo-

ch3bo

552

CH₂CHO

Vinyloxy radical

ch2cho

553

CH₃CO^-

Acetyl anion

ch3co-

554

CH₃CO⁺

acetyl cation

ch3co+

555

CH₂NOH

formaldoxime

ch2noh

556

CH₃NO

nitrosomethane

ch3no

557

CNOH₃

1,2-oxaziridine

cnoh3

558

CH₂OOH

CH2OOH radical

ch2ooh

559

CH₃OO

methylperoxy radical

ch3oo

560

CH₃OO^-

methylperoxy anion

ch3oo-

561

CH₃OO⁺

methylperoxy cation

ch3oo+

562

CH₂CHOH

ethenol

ch2choh

563

H₂CONH₂⁺

protonated formamide

h2conh2+

564

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

565

CH₂(OH)₂

methanediol

ch2o2h2

566

CH₃OOH

Methyl peroxide

ch3ooh

567

H₂OH₂CO

water formaldehyde dimer

h2oh2co

568

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

569

CH₃CH₂O

Ethoxy radical

ethoxy

570

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

571

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

572

CH₃OCH₂

methoxymethyl radical

ch3och2

573

CH₃SeCH₃

dimethylselenide

dmse

574

CH₃OHH₂O

methanol water dimer

ch3ohh2o

575

H₂OCH₃OH

water methanol dimer

h2och3oh

576

CuF₂

Copper difluoride

cuf2

577

ZnF₂

Zinc difluoride

znf2

578

FCN

Cyanogen fluoride

fcn

579

ICN

Cyanogen iodide

icn

580

BeF₂

Beryllium fluoride

bef2

581

MgF₂

Magnesium fluoride

mgf2

582

BeCl₂

Beryllium chloride

becl2

583

MgCl₂

Magnesium dichloride

mgcl2

584

CaCl₂

Calcium Chloride

cacl2

585

ZnCl₂

Zinc dichloride

zncl2

586

CaF₂

Calcium difluoride

caf2

587

FCO

Carbonyl fluoride

fco

588

FCO⁺

Carbonyl fluoride cation

fco+

589

ClCO

carbonyl monochloride

clco

590

FNS

Thionitrosyl fluoride

fns

591

BrNO

Nitrosyl bromide

brno

592

INO

Nitrosyl iodide

ino

593

CF₂^-

Difluoromethylene anion

cf2-

594

CF₂⁺

Difluoromethylene cation

cf2+

595

SiF₂⁺

Silicon difluoride cation

sif2+

596

CCl₂^-

dichloromethylene anion

ccl2-

597

CCl₂⁺

dichloromethylene cation

ccl2+

598

GeF₂

Germanium difluoride

gef2

599

ClOO⁺

chloroperoxy cation

cloo+

600

OClO⁺

Chlorine dioxide cation

oclo+

601

ClSO

Sulfur chloride oxide

clso

602

NF₂⁺

Difluoroamino cation

nf2+

603

SF₂^-

sulfur difluoride anion

sf2-

604

SF₂⁺

sulfur difluoride cation

sf2+

605

SCl₂

Sulfur dichloride

scl2

606

BrOCl

Bromine hypochlorite

brocl

607

BrOBr

Bromine oxide

brobr

608

F₃^-

trifluoride anion

f3-

609

Cl₃^-

trichloride anion

cl3-

610

I₃^-

triiodide

i3-

611

HCCF⁺

fluoroacetylene cation

hccf+

612

HCCCl

Chloroacetylene

hcccl

613

HFCO

formyl fluoride

hfco

614

HFCO⁺

formyl fluoride cation

hfco+

615

COHCl

Formyl chloride

cohcl

616

COHBr

Formyl bromide

cohbr

617

CHCl₂

dichloromethyl radical

chcl2

618

HOClO

Chlorous acid

hoclo

619

CH₂FCl

fluorochloromethane

ch2fcl

620

CH₂BrF

Methane, bromofluoro-

ch2fbr

621

CH₂FI

fluoroiodomethane

ch2fi

622

CH₂ClI

chloroiodomethane

ch2cli

623

CH₂BrI

bromoiodomethane

ch2bri

624

CH₂I₂

Diiodomethane

ch2i2

625

CH₂CHF⁺

fluoroethene cation

ch2chf+

626

C₂H₃Br

vinyl bromide

c2h3br

627

C₂H₃I

Vinyl iodide

c2h3i

628

CH₃OCl

methyl hypochlorite

ch3ocl

629

C₂H₅F

fluoroethane

c2h5f

630

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

631

C₂H₅I

Ethyl iodide

c2h5i

632

KrF₂

Krypton difluoride

krf2

633

XeF₂

Xenon difluoride

xef2

634

B₄H₁₀

Tetraborane(10)

b4h10

635

C₄⁺

Carbon tetramer cation

c4+

636

C₄H₄

cyclobutadiene

cbd

637

CHCCH₂CH₃

1-Butyne

c107006

638

CH₃CHCHCH₂

methylallyl radical

c4h7

639

C₄H₈

methylcyclopropane

mcp

640

B(CH₃)₃

trimethylborane

bme3

641

Al(CH₃)₃

trimethyl aluminum

tma

642

SiH(CH₃)₃

trimethylsilane

trimsi

643

Li₃N

trilithium nitride

li3n

644

C₂N₂⁺

Cyanogen cation

c2n2+

645

HCCCN

Cyanoacetylene

hcccn

646

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

647

CH₃N₃

methyl azide

ch3n3

648

NH₂CCNH₂

Diaminoacetylene

daa

649

NH₂CH₂CN

Aminoacetonitrile

aan

650

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

651

CH₅N₃

Guanidine

guanidine

652

C₄H₆

Bicyclo[1.1.0]butane

c157335

653

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

654

CH₆N₃⁺

guanidinium

ch6n3+

655

C₃H₇N

Azetidine

azet

656

CH₃NHNHCH₃

dimethyl hydrazine

dmh

657

P(CH₃)₃

trimethylphosphine

tmp

658

As(CH₃)₃

trimethyl arsine

tmas

659

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

660

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

661

Li₂O₂

dilithium dioxide

li2o2

662

C₃O

Tricarbon monoxide

c3o

663

CO₃

Carbon trioxide

co3

664

CO₃^--

carbonate

co3--

665

NO₃

Nitrogen trioxide

no3

666

NO₃^-

nitrate anion

no3-

667

NO₃⁺

nitrogen trioxide cation

no3+

668

SO₃^-

Sulfur trioxide anion

so3-

669

SO₃⁺

Sulfur trioxide cation

so3+

670

SeO₃

selenium trioxide

seo3

671

TeO₃

Tellurium trioxide

teo3

672

HCO₃^-

bicarbonate anion

hco3-

673

HSO₃

Hydroxysulfonyl radical

hso3

674

NH₂NO₂

nitramide

nh2no2

675

C₂H₂CO

cyclopropenone

c2h2co

676

HCCCHO

2-propynal

hcccho

677

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

678

H₂CO₃

Carbonic acid

h2co3

679

H₂CS₃

thiocarbonic acid

h2cs3

680

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

681

H₂SO₃

Sulfurous acid

h2so3

682

CH₃COO^-

acetate anion

ch3coo-

683

NH₂COOH

Carbamic acid

nh2cooh

684

H₃BO₃

Boric acid

h3bo3

685

H₃CO₃⁺

carbonic acid, protonated

h3co3+

686

C₃H₄O

2-Propyn-1-ol

c107197

687

C₃H₄O

allenol

c9000071

688

C₃H₄O

Methylketene

c6004440

689

NH₂CONH₂⁺

Urea cation

urea+

690

C₂H₄O₂

1,3-dioxetane

c2h4o2

691

CHOCH₂OH

hydroxy acetaldehyde

haa

692

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

693

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

694

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

695

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

696

HCOOHH₂O

Formic acid water dimer

hcoohh2o

697

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

698

CH₃COCH₂

Acetonyl radical

ch3coch2

699

HCONHCH₃

N-methylformamide

nmfa

700

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

701

H₂NCOHNH₂⁺

urea, protonated

ureah+

702

C₂H₅OO

ethylperoxy radical

c2h5oo

703

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

704

C₃H₅OH

Cyclopropanol

cproh

705

C₃H₆O

2-Propen-1-ol

c107186

706

C₃H₆O

Oxetane

oxetane

707

CH₃COCH₃^-

acetone anion

ch3coch3-

708

CH₃CSCH₃

Thioacetone

ch3csch3

709

CH₃OOCH₃

dimethylperoxide

dmp

710

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

711

HOCH₂CH₂NH₂

monoethanolamine

mea

712

CH₃OC₂H₅

Ethane, methoxy-

etome

713

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

714

Na₂F₂

Sodium Fluoride Dimer

na2f2

715

C₂F₂

difluoroacetylene

c2f2

716

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

717

FNO₂

Nitryl fluoride

fno2

718

FONO

Nitrosyl hypofluorite

fono

719

ClONO

chlorine nitrite

clono

720

BrONO

Bromine nitrite

brono

721

COFCl

Carbonic chloride fluoride

cofcl

722

Cl₂CS

Thiophosgene

cl2cs

723

COBr₂

Carbonic dibromide

cobr2

724

BF₃^-

Borane, trifluoro- anion

bf3-

725

ScF₃

Scandium trifluoride

ScF3

726

BBr₃

Boron tribromide

bbr3

727

AlBr₃

Aluminum Bromide

albr3

728

ClO₃

Chlorine trioxide

clo3

729

ClO₃^-

chlorate anion

clo3-

730

BrO₃^-

Bromate anion

bro3-

731

CF₃^-

Trifluoromethyl anion

cf3-

732

CF₃⁺

Trifluoromethyl cation

cf3+

733

SiF₃

Silicon trifluoride radical

sif3

734

SiF₃⁺

Silicon trifluoride cation

sif3+

735

CCl₃^-

Trichloromethyl anion

ccl3-

736

CCl₃⁺

Trichloromethyl cation

ccl3+

737

SiCl₃

trichlorosilyl radical

sicl3

738

SiCl₃⁺

trichlorosilyl cation

sicl3+

739

FOOF

Perfluoroperoxide

foof

740

F₂SO

Thionyl Fluoride

f2so

741

ClOOCl

Dichlorine dioxide

cloocl

742

FSSF

Difluorodisulfane

fssf

743

S₂F₂

Thio-thionyl fluoride

s2f2

744

SOCl₂

thionyl chloride

socl2

745

SeOCl₂

selenium oxychloride

seocl2

746

NF₃^-

Nitrogen trifluoride anion

nf3-

747

NF₃⁺

Nitrogen trifluoride cation

nf3+

748

AsF₃

Arsenic trifluoride

asf3

749

SbF₃

Antimony Trifluoride

sbf3

750

AsCl₃

Arsenous trichloride

ascl3

751

SbCl₃

Antimony Trichloride

sbcl3

752

PBr₃

Phosphorus tribromide

pbr3

753

AsBr₃

Arsenic tribromide

asbr3

754

NI₃

Nitrogen triiodide

ni3

755

PI₃

Phosphorus triiodide

pi3

756

ClSSCl

Disulfur dichloride

s2cl2

757

SF₃

Sulfur trifluoride

sf3

758

ClF₃

Chlorine trifluoride

clf3

759

BrF₃

Bromine trifluoride

brf3

760

IF₃

iodone trifluoride

if3

761

CHF₂Cl

difluorochloromethane

chf2cl

762

CHFCl₂

fluorodichloromethane

chfcl2

763

CDCl₃

trichloromethane-d

cdcl3

764

CHF₂I

difluoroiodomethane

chf2i

765

CHFClI

fluorochloroiodomethane

chfcli

766

CHCl₂I

dichloroiodomethane

chcl2i

767

CHClBr₂

Methane, dibromochloro-

chclbr2

768

CHBr₃

bromoform

chbr3

769

CHI₃

Iodoform

chi3

770

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

771

C₂H₂F₂

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

c2h2f2e

772

C₂H₂F₂

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

c2h2f2z

773

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

774

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

775

CH₂ClCHO

chloroacetaldehyde

ch2clcho

776

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

777

CH₂CFCH₃

2-fluoropropene

2fpro

778

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

779

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

780

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

781

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

782

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

783

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

784

CH₃CH₂CH₂Br

n-propyl bromide

prbr

785

CH₃CHBrCH₃

i-propyl bromide

iprbr

786

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

787

C₅H₅

cyclopentadienyl radical

c5h5

788

C₅H₅^-

cylopentadienyl anion

c5h5-

789

C₅H₇

1,3-pentadienyl radical

pdyl

790

C₅H₇

cyclopentenyl radical

cpyl

791

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

792

C₅H₈

1,4-Pentadiene

c591935

793

C₅H₈

1-pentyne

a1pentyne

794

C₅H₈

Ethenylcyclopropane

c693867

795

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

796

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

797

Si(CH₃)₄

tetramethylsilane

tms

798

CH₂N₄

1H-Tetrazole

1htz

799

C₃H₃N₂

imidazolyl radical

800

C₃H₃N₂^-

imidizolyl anion

im-

801

C₂H₃N₃

1H-1,2,4-Triazole

c288880

802

C₄H₄N

pyrrolide radical

c4h4n

803

C₄H₄N^-

pyrrolide anion

c4h4n-

804

C₃H₄N₂

4H-Imidazole

imid4h

805

C₄H₅N

2H-pyrrole

pyrrole2

806

C₄H₅N

3H-pyrrole

pyrrole3

807

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

808

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

809

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

810

C₄H₆N⁺

pyrrole, protonated

ppyr

811

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

812

CH₃CH₂CH₂CN

Butanenitrile

c109740

813

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

814

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

815

NH(C₂H₅)₂

diethylamine

dea

816

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

817

C₃O₂⁺

Carbon suboxide cation

c3o2+

818

MgCO₃

Magnesium Carbonate

mgco3

819

BeCO₃

Beryllium Carbonate

beco3

820

CaCO₃

Calcium Carbonate

caco3

821

ONONO

Nitrosyl nitrite

onono

822

PO₄^---

phosphate

po4---

823

SO₄^--

sulfate

so4--

824

HOONO₂

peroxy nitric acid

hoono2

825

HSO₄^-

bisulfate anion

hso4-

826

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

827

C₃H₂O₂

Propiolic acid

c3h2o2

828

CHOCOOH

oxo acetic acid

oaa

829

H₂SeO₄

Selenic acid

h2seo4

830

C₃H₃NO

Oxazole

oxazole

831

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

832

H₃PO₄

Phosphoric Acid

h3po4

833

C₄H₄O⁺

Furan cation

furan+

834

C₃H₄O₂

Methyl glyoxal

megly

835

C₃H₄O₂

propanedial

836

C₃H₄O₂

propenalol

837

HOCHCCHOH

allenediol

aldiol

838

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

839

C₂H₄O₃

trioxolane124

triox

840

HOCH₂COOH

Hydroxyacetic acid

hac

841

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

842

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

843

C₄H₆O

cis-2-butenal

butenal2c

844

C₄H₆O

Furan, 2,5-dihydro-

furan25h

845

CH₃CH₂COOH

Propanoic Acid

propanoic

846

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

847

C₃H₇NO

dimethylformamide

dmf

848

C₄H₈O

Furan, tetrahydro-

thf

849

C₃H₈O₂

1,3-Propanediol

c504632

850

C₄H₁₀O

1-Butanol

butanol1

851

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

852

C₄H₁₀O⁺

1-Butanol cation

butanol1+

853

ClONO₂

Chlorine nitrate

clono2

854

BrONO₂

Bromine nitrate

brono2

855

TiCl₄

Titanium tetrachloride

ticl4

856

ClO₄^-

perchlorate anion

clo4-

857

BF₄^-

tetrafluoroboron anion

bf4-

858

SO₂F₂

Sulfuryl fluoride

so2f2

859

TiF₄

Titanium tetrafluoride

tif4

860

CCl₄⁺

Carbon tetrachloride cation

ccl4+

861

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

862

CF₃I

trifluoroiodomethane

cf3i

863

CBrCl₃

Methane, bromotrichloro-

cbrcl3

864

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

865

GeCl₄

Germanium Tetrachloride

gecl4

866

CCl₃I

trichloroiodomethane

ccl3i

867

CFBr₃

fluorotribromomethane

cfbr3

868

CFClBrI

fluorochlorobromoiodomethane

cfclbri

869

CF₂I₂

difluorodiiodomethane

cf2i2

870

CCl₂I₂

dichlorodiiodomethane

ccl2i2

871

SiBr₄

Silicon tetrabromide

sibr4

872

CBr₃I

tribromoiododmethane

cbr3i

873

CI₄

tetraiodomethane

ci4

874

SiI₄

silicon tetraiodide

sii4

875

ClOF₃

Chlorine trifluoride oxide

clof3

876

C₂HF₃

Trifluoroethylene

c2hf3

877

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

878

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

879

HClO₄

perchloric acid

hclo4

880

CF₃OH

trifluoromethanol

cf3oh

881

CHClCCHCl

1,3-dichloroallene

chclcchcl

882

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

883

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

884

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

885

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

886

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

887

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

888

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

889

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

890

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

891

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

892

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

893

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

894

C₄H₉F

1-fluorobutane

butaf1

895

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

896

XeF₄

Xenon tetrafluoride

xef4

897

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

898

NH₃BF₃

Amminetrifluoroboron

nh3bf3

899

C₆H₂

hexatriyne

c6h2

900

C₆H₄

Benzyne

benzyne

901

C₆H₅^-

phenyl anion

phenyl-

902

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

903

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

904

C₆H₆

Trimethylenecycopropane

tmcp

905

C₆H₆⁺

Benzene cation

c6h6+

906

C₆H₇⁺

benzene, protonated

c6h7+

907

C₆H₈

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

c59660650

908

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

909

C₆H₁₀

1,5-Hexadiene

c592427

910

C₆H₁₀

3-Hexyne

hexyne3

911

C₆H₁₀

cyclohexene

912

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

913

C₆H₁₂

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

dmcb12t

914

C₆H₁₂

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

dmcb13t

915

C₆H₁₂

(E)-2-Hexene

e2hexene

916

C₆H₁₂

(E)-hex-3-ene

e3hexene

917

C₆H₁₂

(Z)-hex-2-ene

z2hexene

918

C₆H₁₂

(Z)-hex-3-ene

z3hexene

919

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

920

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

921

C₆H₁₂

3-methylenepentane

c760214

922

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

923

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

924

C₆H₁₂

hex-1-ene

hexene1

925

C₄H₂N₂

Fumaronitrile

c4h2n2

926

C₂H₂N₄

sym-tetrazine

ttz

927

C₅H₅N

E-2,4-pentadienenitrile

bdcn

928

B₃N₃H₆

borazine

929

C₆H₆

Fulvene

fulvene

930

C₅H₆N⁺

Pyridinium

c5h6n

931

C₅H₇N

Cyclobutanecarbonitrile

c4426113

932

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

933

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

934

Li₂CO₃

Lithium Carbonate

li2co3

935

Na₂CO₃

Sodium Carbonate

na2co3

936

C₂O₄^--

oxalate anion

c2o4

937

MgSO₄

Magnesium Sulfate

mgso4

938

C₂H₂O₄

Oxalic Acid

oxalic

939

C₄H₄O₂

2(5H)-Furanone

furanone

940

C₂H₄N₂S₂

Ethanedithioamide

c79403

941

C₂H₄CO₃

Ethylene carbonate

etco3

942

C₂H₄O₄

Formic acid dimer

fadimer

943

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

944

C₅H₆O

2-methylfuran

furan2m

945

C₅H₆O

3-Methylfuran

furan3m

946

C₄H₆O₂

2,3-Butanedione

c431038

947

C₄H₆O₂

Crotonic Acid

crot

948

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

949

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

950

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

951

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

952

C₄H₆OS

Vinyl sulfoxide

c1115157

953

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

954

C₄H₇NO

Ethoxyacetonitrile

etoaccn

955

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

956

C₃H₇ONO

Propyl nitrite

prono

957

CH₃CH(NH₂)COOH

Alanine

alanine

958

CH₃NHCH₂COOH

Sarcosine

sarcosine

959

NH₂CH₂CH₂COOH

β–alanine

betaalanine

960

C₅H₈O

Cyclopentanone

c120923

961

C₅H₈O

Methyl cyclopropyl ketone

c765435

962

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

963

C₄H₈O₂

1,3-Dioxane

dioxan13

964

C₅H₁₀O

2-methylbutyraldehyde

2meba

965

C₅H₁₀O

2-Pentanone

mpk

966

C₅H₁₀O

Pentanal

pal

967

C₅H₁₂O

3-Pentanol

pentan3ol

968

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

969

ClCOClCO

Oxalyl chloride

oxcl

970

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

971

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

972

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

973

CFClCClF

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

cfclcclf

974

CFClCFCl

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

cfclcfcl

975

C₂FCl₃

fluorotrichloroethene

c2fcl3

976

CF₃OF

Trifluoromethylhypofluorite

cf3of

977

SOF₄

Sulfur tetrafluoride oxide

sof4

978

AsF₅

Arsenic pentafluoride

asf5

979

SF₅

Sulfur pentafluoride

sf5

980

SF₅⁺

pentafluoro sulfur cation

sf5+

981

SbCl₅

Antimony pentachloride

sbcl5

982

BrF₅

bromine pentafluoride

brf5

983

ClF₅

chlorinepentafluoride

clf5

984

IF₅

pentafluoroiodine

if5

985

CF₃CHO

trifluoroacetaldehyde

cf3cho

986

CCl₃CHO

trichloroacetaldehyde

ccl3cho

987

CHFClCHClF

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

chfclchclf

988

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

989

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

990

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

991

CHFClCHFCl

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

chfclchfcl

992

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

993

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

994

CF₃COOH

trifluoroacetic acid

cf3cooh

995

C₄H₃ClO

Furan, 2-chloro

fur2cl

996

C₄H₃ClO

Furan,3-chloro

fur3cl

997

C₄H₈Cl₂

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

c2211678

998

C₄H₈O₂

Butanoic acid

bua

999

C₆H₅CH₂

benzyl radical

benzyl

1000

C₇H₈

cycloheptatriene

cht

1001

C₇H₈

Norbornadiene

norbor

1002

C₇H₈

Quadricyclane

qucy

1003

C₇H₁₂

Norbornane

nor

1004

C₇H₁₄

cycloheptane

c7h14

1005

C₇H₁₆

2-methylhexane

2mhex

1006

C₇H₁₆

3-methylhexane

hex3m

1007

C₇H₁₆

heptane

1008

C₆H₇N

2-Methylpyridine

1009

C₆H₁₃N

2-Methylpiperidine

pip2m

1010

C₆H₁₃N

cyclohexanamine

cham

1011

C₆H₁₅N

triethylamine

tea

1012

N₂O₅

Dinitrogen pentoxide

n2o5

1013

C₄H₂O₃

Maleic Anhydride

malan

1014

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1015

C₆H₅O

phenoxy radical

phenoxy

1016

C₅H₅NO

2(1H)-Pyridinone

c72762006

1017

C₅H₅NO

2(3H)-Pyridinone

c9000048

1018

C₅H₅NO

2(5H)-Pyridinone

c9000037

1019

C₅H₅NO

2-Pyridinol

c109104

1020

C₅H₅NO

3(2H)-Pyridinone

c9000004

1021

C₅H₅NO

3(4H)-Pyridinone

c9000026

1022

C₅H₅NO

3(6H)-Pyridinone

c9000015

1023

C₅H₅NO

3-Pyridinol

c109002

1024

C₅H₅NO

4(1H)-Pryidinone

c9000060

1025

C₅H₅NO

4(3H)-Pryidinone

c9000059

1026

C₅H₅NO

4-Pyridinol

c626642

1027

C₆H₆O

2,4-Cyclohexadienone

c24599573

1028

C₆H₆O

2,5-Cyclohexadienone

c5664335

1029

C₆H₅SH

Benzenethiol

phsh

1030

HO₂CCHNH₂CH₂OH

Serine

serine

1031

C₅H₈O₂

Acetylacetone

acac

1032

C₄H₈O₂S

Sulfolane

sulfolane

1033

C₇H₁₀

Norbornene

norbornene

1034

CH(C₂H₃)₃

trivinyl methane

tvm

1035

C₆H₁₀O

cyclohexanone

chexo

1036

C₆H₁₂O

hexanal

c6h12o

1037

C₃H₇OC₃H₇

di-n-propyl ether

propr

1038

CF₃COO^-

trifluoro acetate anion

cf3coo-

1039

CF₃COF

trifluoroacetyl fluoride

cf3cof

1040

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1041

PF₆

Hexafluorophosphate neutral

pf6

1042

PF₆^-

Hexafluorophosphate ion

pf6-

1043

SeF₆

Selenium hexafluoride

sef6

1044

SF₅Cl

sulfur chloropentafluoride

sf5cl

1045

CF₃CHF₂

pentafluoroethane

cf3chf2

1046

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1047

CF₃CHCl₂

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

cf3chcl2

1048

CHCl₂CClF₂

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

chcl2cclf2

1049

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1050

C₆H₅F

Fluorobenzene

bzf

1051

C₆H₅Br

bromobenzene

bzbr

1052

C₈H₆

Calicene

calicene

1053

C₆H₅CCH

phenylacetylene

phac

1054

C₈H₆

benzocyclobutadiene

bcbd

1055

C₈H₆

Pentalene

pentalene

1056

C₈H₈

cyclooctatetraene

cot

1057

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1058

CH₃C₆H₄CH₃

meta-xylene

mxylene

1059

CH₃C₆H₄CH₃

paraxylene

pxylene

1060

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1061

C₈H₁₆

cyclooctane

cyclooct

1062

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1063

C₈H₁₈

Octane

c8h18

1064

C₆H₅CN

phenyl cyanide

phcn

1065

C₆H₁₂N₂

Triethylenediamine

ted

1066

C₄O₄^--

squarate dianion

c4o4--

1067

C₆H₄O₂

parabenzoquinone

pbq

1068

C₄H₄N₂O₂

Uracil

uracil

1069

C₆H₅OCH₃

Anisole

anisole

1070

C₅H₉NO₂

Proline

proline

1071

C₆H₁₂O₂

Methyl pivalate

c598981

1072

C₆H₁₂O₂

Hexanoic acid

hexa

1073

C₄F₄

tetrafluorcyclobutadiene

c4f4

1074

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1075

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1076

CF₂ClCF₂Cl

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

cf2clcf2cl

1077

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1078

CF₂ClCFCl₂

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

cf2clcfcl2

1079

CF₃CCl₃

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

cf3ccl3

1080

C₂Cl₆

hexachloroethane

c2cl6

1081

IF₇

Iodine heptafluoride

if7

1082

C₆H₄F₂

metadifluorobenzene

mdfb

1083

C₆H₄F₂

orthodifluorobenzene

odfb

1084

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1085

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1086

C₉H₈

Indene

indene

1087

C₉H₈

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

snt

1088

C₉H₁₂

n-propyl benzene

prbz

1089

C₉H₂₀

Nonane

nonane

1090

C(CN)₄

tetracyanomethane

c5n4

1091

C₅H₄N₄

purine

1092

C₈H₇N

Indole

indole

1093

C₃H₃N₃O₃

cyanuric acid

cyanuric

1094

C₆H₅COOH

benzoic acid

benzo

1095

CH₃COC₆H₅

acetophenone

acph

1096

C₃Cl₃N₃

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

c3cl3n3

1097

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1098

C₁₀H₈

Azulene

azu

1099

C₁₀H₁₆

adamantane

1100

C₆N₄

Tetracyanoethylene

tcne

1101

C₆N₄^-

tetracyanoethylene anion

tcne-

1102

C₁₀H₂₂

Decane

decane

1103

C₄F₆

perfluorobutadiene

c4f6

1104

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1105

C₃F₈

perfluoropropane

c3f8

1106

Fe(CO)₅

Iron pentacarbonyl

ipc

1107

Fe(C₅H₅)₂

ferrocene

fecp2

1108

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1109

C₁₂H₈

Acenaphthylene

acenaph

1110

C₁₂H₈

biphenylene

biph

1111

C₁₂H₁₀

biphenyl

1112

C₁₂H₁₀

Heptalene

heptalene

1113

C₆H₁₂O₆

Inositol

inositol

1114

C₆F₆

hexafluorobenzene

c6f6

1115

S₂F₁₀

disulphur decafluoride

s2f10

1116

C₁₄H₁₀

Anthracene

anth

1117

C₁₄H₁₀

Phenanthrene

phenanthrene

1118

C₁₂H₁₀N₂

azobenzene

1119

C₆H₅COC₆H₅

benzophenone

1120

C₁₆H₁₀

Pyrene

pyrene

1121

C₁₈H₁₂

Tetracene

tetracene

1122

C₁₉H₁₆

Triphenylmethane

tpm

1123

C₂₄H₁₂

Coronene

coronene

1124

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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