CCCBDB List of Species with completed calculations

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List of which calculations are completed at BLYP /aug-cc-pVDZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH⁺	lithium hydride cation	²Σ	C_∞v
21	NaH	sodium hydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	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	B	Boron atom	²P	K_h
33	B	Boron atom	⁴P	K_h
34	B⁺	Boron atom cation	¹S	K_h
35	Al	Aluminum atom	²P	K_h
36	Al^-	Aluminum atom anion	³P	K_h
37	Al⁺	Aluminum atom cation	¹S	K_h
38	Ga	Gallium atom	²P
39	Ga^-	Gallium atom anion	³P	O_h
40	Ga⁺	Gallium atom cation	¹S
41	BH	Boron monohydride	¹Σ	C_∞v
42	BH	Boron monohydride	³Π	C_∞v
43	AlH	aluminum monohydride	¹Σ	C_∞v
44	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
45	GaH	Gallium monohydride	¹Σ	C_∞v
46	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
47	BH₂	boron dihydride	²A₁	C_2v
48	AlH₂	aluminum dihydride	²A₁	C_2v
49	BH₃	boron trihydride	¹A₁^'	D_3h
50	BH₃⁺	boron trihydride cation	²B₂	C_2v
51	BH₃⁺	boron trihydride cation		C_2v
52	AlH₃	aluminum trihydride	¹A₁^'	D_3h
53	AlH₃^-	aluminum trihydride anion		C_3v
54	ScH₃	Scandium trihydride	¹A₁^'	D_3h
55	ScH₃	Scandium trihydride	¹A₁	C_3v
56	BH₄	borohydride	²B₂	C_2v
57	BH₄^-	borohydride anion	¹A₁	T_d
58	C	Carbon atom	³P₀	K_h
59	C	Carbon atom	³P₁	K_h
60	C^-	Carbon atom anion	²D	K_h
61	C⁺	Carbon atom cation	²P	K_h
62	Si	Silicon atom	³P	K_h
63	Si	Silicon atom	¹S	K_h
64	Si^-	Silicon atom anion	⁴S	K_h
65	Si⁺	Silicon atom cation	²P	K_h
66	Ge	Germanium atom	³P	K_h
67	Ge^-	Germanium anion	⁴S	K_h
68	Ge⁺	Germanium cation	²P	K_h
69	CH	Methylidyne	²Π_1/2	C_∞v
70	SiH	Silylidyne	²Π	C_∞v
71	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
72	GeH	germylidene	²Π	C_∞v
73	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
74	CH₂	Methylene	³B₁	C_2v
75	CH₂	Methylene	³Σ_G	D_∞h
76	CH₂^-	methylene anion	²B₁	C_2v
77	CH₂⁺	methylene cation	²A₁	C_2v
78	CH₂⁺	methylene cation	²Π	D_∞h
79	SiH₂	silicon dihydride	¹A₁	C_2v
80	GeH₂	germylene	¹A₁	C_2v
81	CH₃	Methyl radical	²A₁	D_3h
82	SiH₃	Silyl radical	²A₁	C_3v
83	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
84	GeH₃	Germyl radical	²A₁	C_3v
85	GeH₃⁺	germyl cation	¹A₁^'	D_3h
86	CH₄	Methane	¹A₁	T_d
87	CH₄^-	Methane anion	²A₁	T_d
88	CH₄^-	Methane anion	²A₁	C_3v
89	SiH₂D₂	silane-d2
90	SiH₄	Silane	¹A₁	T_d
91	GeH₄	Germane	¹A₁	T_d
92	SiH₅⁺	Silane, protonated
93	N	Nitrogen atom	⁴S	K_h
94	N⁺	Nitrogen atom cation	³P	K_h
95	P	Phosphorus atom	⁴S	K_h
96	V⁺	Vanadium atom cation	⁵D	K_h
97	As	Arsenic atomic	⁴S	K_h
98	As^-	Arsenic anion	³P	K_h
99	As⁺	Arsenic cation	³P	K_h
100	NH	Imidogen	³Σ^-	C_∞v
101	PH	phosphorus monohydride	³Σ^-	C_∞v
102	AsH	Arsenic monohydride	³Σ	C_∞v
103	ND₂	Amidogen-d2	²B₁	C_2v
104	NH₂	Amino radical	²B₁	C_2v
105	NH₂⁺	Amino cation	³B₁	C_2v
106	NH₂⁺	Amino cation	¹A₁	C_2v
107	PH₂	Phosphino radical	²B₁	C_2v
108	ND₃	Ammonia-d3	¹A₁	C_3v
109	NH₃	Ammonia	¹A₁	C_3v
110	NH₃^-	Ammonia anion	²A₁	C_3v
111	PH₃	Phosphine	¹A₁	C_3v
112	PH₃⁺	Phosphine cation	²A₁	C_3v
113	AsH₃	Arsine	¹A₁	C_3v
114	AsH₃⁺	Arsine cation	²A₁	C_3v
115	AsH₄⁺	Arsonium
116	NH₄	Ammonium radical
117	NH₄⁺	ammonium cation	¹A₁	T_d
118	PH₄	Phosphoranyl radical
119	PH₄⁺	phosphonium cation
120	O	Oxygen atom	³S	K_h
121	O⁺	Oxygen atom cation	⁴S	K_h
122	S	Sulfur atom	³P	K_h
123	S	Sulfur atom
124	S^-	Sulfur atom anion	²P	K_h
125	S⁺	Sulfur atom cation	⁴S	K_h
126	Se	Selenium atom	³P	K_h
127	Se^-	Selenium atom anion	²P	K_h
128	Se⁺	Selenium atom cation	⁴S	K_h
129	DO	Hydroxyl-d	²Π	C_∞v
130	OH	Hydroxyl radical	²Π	C_∞v
131	OH^-	hydroxide anion	¹Σ	C_∞v
132	OH⁺	hydoxyl cation	³Σ	C_∞v
133	DS	Mercapto-d	²Π	C_∞v
134	HS	Mercapto radical	²Π	C_∞v
135	HS^-	mercapto anion	¹Σ	C_∞v
136	HS⁺	sulfur monohydride cation	³Σ	C_∞v
137	CrH	Chromium hydride	⁶Σ	C_∞v
138	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
139	HSe	Selenium monohydride	²Π	C_∞v
140	HSe^-	selenium monohydride anion	¹Σ	C_∞v
141	HSe⁺	selenium monohydride cation	³Σ	C_∞v
142	D₂O	Deuterium oxide	¹A₁	C_2v
143	H₂O	Water	¹A₁	C_2v
144	H₂O^-	water anion	²A₁	C_2v
145	H₂O^-	water anion	²A^'	C_s
146	H₂O⁺	water cation	²B₁	C_2v
147	HDO	Water-d1	¹A₁	C_2v
148	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
149	H₂S	Hydrogen sulfide	¹A₁	C_2v
150	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
151	H₂Se	Hydrogen selenide	¹A₁	C_2v
152	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
153	H₃O⁺	hydronium cation	¹A₁	C_3v
154	H₃S⁺	Sulfonium cation	¹A₁	C_3v
155	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
156	F	Fluorine atom	²P	K_h
157	F^-	Fluorine atom anion	¹S	K_h
158	F⁺	Fluorine atom cation	³S	K_h
159	F⁺	Fluorine atom cation	¹D	K_h
160	Cl	Chlorine atom	²P	K_h
161	Cl^-	Chlorine atom anion	¹S	K_h
162	Cl⁺	Chlorine atom cation	³P	K_h
163	Cl⁺	Chlorine atom cation	¹D	K_h
164	Br	Bromine atom	²P	K_h
165	Br^-	Bromine atom anion	¹S	K_h
166	Br⁺	Bromine atom cation	³P	K_h
167	DF	Hydrofluoric acid-d	¹Σ	C_∞v
168	HF	Hydrogen fluoride	¹Σ	C_∞v
169	HF^-	hydrogen fluoride anion	²Σ	C_∞v
170	HF⁺	hydrogen fluoride cation	²Π	C_∞v
171	DCl	Hydrochloric acid-d	¹Σ	C_∞v
172	HCl	Hydrogen chloride	¹Σ	C_∞v
173	HCl^-	hydrogen chloride anion	²Σ	C_∞v
174	HCl⁺	hydrogen chloride cation	²Π	C_∞v
175	HBr	hydrogen bromide	¹Σ	C_∞v
176	HBr^-	hydrogen bromide anion	²Σ	C_∞v
177	HBr⁺	hydrogen bromide cation	²Π	C_∞v
178	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
179	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
180	Ne	Neon atom	¹S	K_h
181	Ne	Neon atom
182	Ne⁺	Neon atom cation	²P	K_h
183	Ar	Argon atom	¹S	K_h
184	Kr	Krypton atom	¹S	K_h
185	Kr⁺	Krypton cation	²P	K_h
186	HeLi⁺	Helium Lithium cation
187	ArH⁺	Argon hydride cation	¹Σ	C_∞v
188	KrH⁺	Protonated Krypton	¹Σ	C_∞v
189	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
190	Li₂	Lithium diatomic	¹Σ_g	D_∞v
191	NaLi	lithium sodium	¹Σ	C_∞v
192	Na₂	Sodium diatomic	¹Σ_g	D_∞h
193	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
194	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
195	Be₂	Beryllium diatomic	³Π_g	D_∞h
196	BeMg	Beryllium Magnesium	¹Σ	C_∞v
197	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
198	LiAl	Lithium Aluminum
199	NaAl	Sodium aluminum	¹Σ	C_∞v
200	BAl	Boron Aluminum	³Σ	C_∞v
201	Al₂	Aluminum diatomic	³Σ_g	D_∞h
202	BGa	Boron Gallium	³Σ	C_∞v
203	AlGa	Aluminum Gallium	³Σ	C_∞v
204	AlGa	Aluminum Gallium	¹Σ	C_∞v
205	HBBH	Diborane(2)	³Σ_G	D_∞h
206	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
207	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
208	B₂H₆	Diborane	¹A_g	D_2h
209	B₂H₆⁺	Diborane cation
210	AlC	Aluminum carbide	⁴Σ	C_∞v
211	BSi	Boron silicide	⁴Σ	C_∞v
212	BSi	Boron silicide	²Σ	C_∞v
213	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
214	Si₂	Silicon diatomic	³Σ_g	D_∞h
215	GeC	Germanium monocarbide	¹Σ	C_∞v
216	SiGe	Silicon Germanium
217	C₂H	Ethynyl radical	²Σ	C_∞v
218	C₂H	Ethynyl radical
219	C₂H^-	Ethynyl anion	¹Σ	C_∞v
220	C₂H₂	Acetylene	¹Σ_g	D_∞h
221	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
222	C₂H₂⁺	acetylene cation
223	H₂CC^-	vinylidene anion
224	HCCH^-	acetylene anion
225	HCCH^-	acetylene anion
226	Si₂H₂	disilyne
227	Si₂H₂	disilyne
228	Si₂H₂	disilyne
229	Si₂H₂	disilyne
230	CH₃Li	methyl lithium	¹A₁	C_3v
231	CH₂BH	methyleneborane	¹A₁	C_2v
232	C₂H₃	vinyl	²A^'	C_s
233	C₂H₃^-	vinyl anion	¹A^'	C_s
234	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
235	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
236	C₂H₄	Ethylene	¹A_g	D_2h
237	C₂H₄⁺	Ethylene cation	²B₃	D₂
238	Si₂H₄	Disilene
239	Si₂H₄	Disilene
240	Si₂H₄	Disilene
241	CH₃BH₂	methylborane	¹A^'	C_s
242	C₂H₅	Ethyl radical	²A^'	C_s
243	C₂H₆	Ethane	¹A_1g	D_3d
244	CH₃SiH₃	methyl silane	¹A₁	C₃
245	Si₂H₆	disilane	¹E_u	D_3d
246	LiN	Lithium Nitride	³Σ	C_∞v
247	LiP	Lithium monophosphide
248	LiP	Lithium monophosphide
249	MgN	Magnesium Nitride
250	MgN	Magnesium Nitride
251	BP	Boron monophosphide	³Π	C_∞v
252	BP	Boron monophosphide	¹Σ	C_∞v
253	GaP	Gallium monophosphide	³Σ	C_∞v
254	GaP	Gallium monophosphide	¹Σ	C_∞v
255	GaAs	Gallium arsenide	³Π
256	GaAs	Gallium arsenide	¹Σ
257	CN	Cyano radical	²Σ	C_∞v
258	CP	Carbon monophosphide	²Σ	C_∞v
259	SiN	Silicon nitride	²Σ	C_∞v
260	SiP	Silicon monophosphide	²Π	C_∞v
261	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
262	N₂	Nitrogen diatomic
263	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
264	PN	Phosphorus mononitride	¹Σ	C_∞v
265	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
266	HCN	Hydrogen cyanide	¹Σ	C_∞v
267	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
268	HNC⁺	hydrogen isocyanide cation
269	HCP	Phosphaethyne	¹Σ	C_∞v
270	HCP⁺	Phosphaethyne cation
271	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
272	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
273	LiNH₂	lithium amide
274	HBNH	Boranimine	¹Σ	C_∞v
275	H₂NN	Isodiazene
276	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
277	CH₂NH	Methanimine	¹A^'	C_s
278	CH₂NH⁺	Methanimine cation
279	CHNH₂	aminomethylene
280	CHNH₂⁺	Aminocarbene cation
281	BH₂NH₂	Boranamine
282	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
283	N₂H₄	Hydrazine	¹A	C₂
284	P₂H₄	Diphosphine	¹A	C₂
285	CH₃NH₂	methyl amine	¹A^'	C_s
286	CH₃PH₂	Methyl phosphine	¹A^'	C_s
287	SiH₃NH₂	Silane, amino
288	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
289	BH₃PH₃	borane phosphine
290	BH₃NH₃	borane ammonia	¹A₁	C_3v
291	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
292	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
293	N₂H₇⁺	ammonia ammonium dimer
294	LiO	lithium oxide	²Σ	C_∞v
295	NaO	sodium monoxide	²Σ	C_∞v
296	LiSe	Lithium monoselenide
297	BeO	beryllium oxide	¹Σ	C_∞v
298	BeS	beryllium sulfide	¹Σ	C_∞v
299	MgO	magnesium oxide	¹Σ⁺	C_∞v
300	MgS	magnesium sulfide	¹Σ	C_∞v
301	BO	boron monoxide	²Σ	C_∞v
302	AlO	Aluminum monoxide	²Σ	C_∞v
303	BS	boron sulfide	²Σ	C_∞v
304	AlS	Aluminum sulfide	²Σ	C_∞v
305	GaO	Gallium monoxide	²Σ	C_∞v
306	GaS	Gallium monosulfide
307	CO	Carbon monoxide	¹Σ	C_∞v
308	CO^-	carbon monoxide anion	²Π	C_∞v
309	CO⁺	carbon monoxide cation	²Σ	C_∞v
310	CS	carbon monosulfide	¹Σ	C_∞v
311	SiO	Silicon monoxide	¹Σ	C_∞v
312	SiS	silicon monosulfide	¹Σ	C_∞v
313	CSe	Carbon monoselenide	¹Σ	C_∞v
314	GeO	Germanium monoxide	¹Σ	C_∞v
315	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
316	GeS	Germanium monosulfide	¹Σ	C_∞v
317	SiSe	Silicon Monoselenide
318	SiSe⁺	Silicon Monoselenide cation
319	GeSe	Germanium monoselenide
320	NO	Nitric oxide	²Π	C_∞v
321	NO^-	nitric oxide anion	³Σ	C_∞v
322	NO⁺	nitric oxide cation	¹Σ	C_∞v
323	NS	Mononitrogen monosulfide	²Π	C_∞v
324	PO	Phosphorus monoxide	²Π	C_∞v
325	PS	phosphorus sulfide	²Σ	C_∞v
326	NSe	Nitrogen monoselenide	²Π	C_∞v
327	AsS	Arsenic monosulfide	²Π	C_∞v
328	PSe	Phosphorus monoselenide	²Π	C_∞v
329	AsSe	Arsenic monoselenide	²Π	C_∞v
330	O₂	Oxygen diatomic	³Σ_g	D_∞h
331	O₂^-	oxygen diatomic anion	²Π	D_∞h
332	O₂^--	dioxygen dianion
333	SO	Sulfur monoxide	³Σ	C_∞v
334	SO	Sulfur monoxide	¹Σ	C_∞v
335	SO⁺	sulfur monoxide cation	²Π	C_∞v
336	S₂	Sulfur diatomic	³Σ_g	D_∞h
337	SeO	Selenium monoxide	³Σ	C_∞v
338	SeS	Selenium monosulfide	³Σ	C_∞v
339	Se₂	Selenium diatomic	³Σ_g	D_∞h
340	LiOH	lithium hydroxide	¹Σ	C_∞v
341	NaOH	sodium hydroxide	¹Σ	C_∞v
342	BeOH	beryllium monohydroxide	²A^'	C_s
343	MgOH	magnesium hydroxide	²A^'	C_s
344	HBO	Boron hydride oxide	¹Σ	C_∞v
345	HBS	hydrogen boron sulfide	¹Σ	C_∞v
346	COH	Hydroxymethylidyne
347	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
348	HCO	Formyl radical	²A^'	C_s
349	HCO^-	formyl anion	¹A^'	C_s
350	HCO⁺	Formyl cation	¹Σ	C_∞v
351	HNO	Nitrosyl hydride	¹A^'	C_s
352	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
353	NOH	Hydroxyimidogen	³A^"	C_s
354	NOH⁺	O-protonated nitric oxide	²A^'	C_s
355	HO₂	Hydroperoxy radical	²A^"	C_s
356	HO₂⁺	Hydroperoxy cation	³A^"	C_s
357	HSO⁺	Sulfur Monoxide, S-protonated
358	SOH	Sulfur Hydroxide
359	SOH⁺	Sulfur Monoxide, protonated
360	H₂CO	Formaldehyde	¹A₁	C_2v
361	H₂CO^-	formaldehyde anion	²A^'	C_s
362	H₂CO^-	formaldehyde anion
363	H₂CO⁺	formaldehyde cation	²B₂	C_2v
364	H₂CS	Thioformaldehyde	¹A₁	C_2v
365	H₂CS^-	thioformaldehyde anion
366	H₂CS^-	thioformaldehyde anion
367	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
368	H₂CSe	Selenoformaldehyde
369	H₂NO	nitroxide	²B₁	C_2v
370	H₂NO	nitroxide	²A^'	C_s
371	H₂O₂	Hydrogen peroxide	¹A	C₂
372	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
373	H₂OO	water oxide
374	HOSH	hydrogen thioperoxide
375	H₂S₂	Disulfane	¹A	C₂
376	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
377	H₂Se₂	hydrogen diselenide
378	CH₂OH	Hydroxymethyl radical	²A	C₁
379	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
380	CH₃O	Methoxy radical	²A^'	C₁
381	CH₃O^-	methoxy anion	¹A₁	C_3v
382	CH₃O⁺	Methoxy cation	³A₁	C_3v
383	CH₃S	thiomethoxy	²A^'	C_3v
384	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
385	NH₂OH	hydroxylamine	¹A^'	C_s
386	NH₂OH⁺	Hydroxylamine cation
387	NH₂SH	Thiohydroxylamine
388	NH₂SH	Thiohydroxylamine
389	NH₃S	sulfidoazane
390	CH₃OH	Methyl alcohol	¹A^'	C_s
391	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
392	CH₃SH	Methanethiol	¹A^'	C_s
393	CH₃SH⁺	Methanethiol cation	²A^"	C_s
394	SiH₃OH	silanol
395	NH₂OH₂⁺	protonated hydroxylamine
396	NH₃OH⁺	N-protonated hydroxylamine
397	H₂OH₂O	water dimer	¹A^'	C_s
398	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
399	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
400	LiF	lithium fluoride	¹Σ	C_∞v
401	LiCl	lithium chloride	¹Σ	C_∞v
402	NaF	sodium fluoride	¹Σ	C_∞v
403	NaF⁺	sodium fluoride cation	²Σ	C_∞v
404	NaCl	Sodium Chloride	¹Σ	C_∞v
405	LiBr	Lithium Bromide	¹Σ	C_∞v
406	LiF⁺	lithium fluoride cation	²Π	C_∞v
407	BeF	Beryllium monofluoride	²Σ	C_∞v
408	BeCl	beryllium monochloride	²Σ	C_∞v
409	MgF	Magnesium monofluoride	²Σ	C_∞v
410	MgCl	magnesium monochloride	²Σ	C_∞v
411	TiCl	Titanium Monochloride	⁴Σ	C_∞v
412	ZnF	Zinc monofluoride	²Σ	C_∞v
413	BF	Boron monofluoride	¹Σ	C_∞v
414	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
415	BCl	boron monochloride	¹Σ	C_∞v
416	GaF	Gallium monofluoride	¹Σ	C_∞v
417	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
418	AlBr	Aluminum monobromide
419	GaCl	Gallium monochloride	¹Σ_G	C_∞v
420	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
421	GaBr	Gallium monobromide
422	CF	Fluoromethylidyne	²Π	C_∞v
423	CCl	carbon monochloride	²Π	C_∞v
424	SiF	silicon monofluoride	²Π	C_∞v
425	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
426	SiCl	Clorosilylidyne	²Π	C_∞v
427	CBr	Carbon monobromide	²Π	C_∞v
428	GeF	Germanium monofluoride	²Π	C_∞v
429	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
430	GeCl	Germanium monochloride	²Π	C_∞v
431	GeCl⁺	Germanium monochloride cation
432	SiBr	Silicon monobromide	²Π	C_∞v
433	SiBr⁺	Silicon monobromide cation
434	NF	nitrogen fluoride	³Σ	C_∞v
435	NCl	nitrogen monochloride	³Σ	C_∞v
436	PF	phosphorus monofluoride	³Σ	C_∞v
437	PCl	phosphorus chloride	³Σ	C_∞v
438	AsCl	Arsenic monochloride	³Σ	C_∞v
439	PBr	Phosphorus monobromide
440	FO	Oxygen monofluoride	²Π	C_∞v
441	ClO	Monochlorine monoxide	²Π	C_∞v
442	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
443	SF	Monosulfur monofluoride	²Π	C_∞v
444	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
445	SCl	sulfur monochloride	²Π	C_∞v
446	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
447	BrO	Bromine monoxide	²Π	C_∞v
448	BrO⁺	Bromine monoxide cation
449	SBr	Sulfur monobromide radical
450	SBr⁺	Sulfur monobromide cation
451	SeCl	Selenium monochloride	²Π	C_∞v
452	SeBr	Selenium monobromide
453	BrCl	Bromine monochloride	¹Σ	C_∞v
454	F₂	Fluorine diatomic	¹Σ_g	D_∞h
455	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
456	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
457	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
458	ClF⁺	clorine monofluoride cation	²Π	C_∞v
459	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
460	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
461	BrF	Bromine monofluoride	¹Σ	C_∞v
462	Br₂	Bromine diatomic	¹Σ_g	D_∞h
463	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
464	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
465	HCF	Fluoromethylene	¹A^'	C_s
466	HCF	Fluoromethylene	³A^"	C_s
467	HSiF	fluorosilylene
468	HSiCl	Chlorosilylene
469	HSiBr	monobromosilylene
470	HOF	Hypofluorous acid	¹A^'	C_s
471	DOCl	Hypochlorous acid-d	¹A^'	C_s
472	HOCl	hypochlorous acid	¹A^'	C_s
473	HOCl⁺	hypochlorous acid cation
474	F₂H⁺	Fluorine, protonated	¹A^'	C_s
475	ClFH⁺	Chlorine fluoride, F-protonated
476	FClH⁺	Chlorine fluoride, Cl-protonated
477	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
478	CH₂Br	bromomethyl radical
479	CH₂F	fluoromethyl radical	²A	C_s
480	CH₂F⁺	fluoromethyl cation
481	CH₂Cl⁺	chloromethyl cation
482	CH₂Cl	chloromethyl radical	²A^'	C_s
483	CH₂Cl	chloromethyl radical	²B₁	C_2v
484	NH₂Cl	chloramine	¹A^'	C_s
485	CH₃F⁺	methyl fluoride cation
486	CH₃F	Methyl fluoride	¹A₁	C_3v
487	CH₃Cl	Methyl chloride	¹A₁	C_3v
488	CH₃Cl⁺	Methyl chloride cation
489	SiH₃F	monofluorosilane	¹A₁	C_3v
490	SiH₃Cl	chlorosilane	¹A₁	C₁
491	CH₃Br	methyl bromide	¹A₁	C_3v
492	GeH₃F	monofluorogermane
493	GeH₃Cl	monochlorogermane
494	SiH₃Br	bromosilane	¹A₁	C_3v
495	NH₃Cl⁺	protonated monochloroammonia
496	CH₃ClH⁺	methyl chloride, protonated
497	NH₄Cl	Ammonium chloride
498	LiNe⁺	Lithium Neon cation
499	Ar₂	Argon diatomic	¹S_g	D_∞h
500	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

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 anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium 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

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

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

Boron monohydride

³Π

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

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

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

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

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

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

100

Imidogen

³Σ^-

C_∞v

101

phosphorus monohydride

³Σ^-

C_∞v

102

AsH

Arsenic monohydride

³Σ

C_∞v

103

ND₂

Amidogen-d2

²B₁

C_2v

104

NH₂

Amino radical

²B₁

C_2v

105

NH₂⁺

Amino cation

³B₁

C_2v

106

NH₂⁺

Amino cation

¹A₁

C_2v

107

PH₂

Phosphino radical

²B₁

C_2v

108

ND₃

Ammonia-d3

¹A₁

C_3v

109

NH₃

Ammonia

¹A₁

C_3v

110

NH₃^-

Ammonia anion

²A₁

C_3v

111

PH₃

Phosphine

¹A₁

C_3v

112

PH₃⁺

Phosphine cation

²A₁

C_3v

113

AsH₃

Arsine

¹A₁

C_3v

114

AsH₃⁺

Arsine cation

²A₁

C_3v

115

AsH₄⁺

Arsonium

116

NH₄

Ammonium radical

117

NH₄⁺

ammonium cation

¹A₁

T_d

118

PH₄

Phosphoranyl radical

119

PH₄⁺

phosphonium cation

120

Oxygen atom

³S

K_h

121

O⁺

Oxygen atom cation

⁴S

K_h

122

Sulfur atom

³P

K_h

123

Sulfur atom

124

S^-

Sulfur atom anion

²P

K_h

125

S⁺

Sulfur atom cation

⁴S

K_h

126

Selenium atom

³P

K_h

127

Se^-

Selenium atom anion

²P

K_h

128

Se⁺

Selenium atom cation

⁴S

K_h

129

Hydroxyl-d

²Π

C_∞v

130

Hydroxyl radical

²Π

C_∞v

131

OH^-

hydroxide anion

¹Σ

C_∞v

132

OH⁺

hydoxyl cation

³Σ

C_∞v

133

Mercapto-d

²Π

C_∞v

134

Mercapto radical

²Π

C_∞v

135

HS^-

mercapto anion

¹Σ

C_∞v

136

HS⁺

sulfur monohydride cation

³Σ

C_∞v

137

CrH

Chromium hydride

⁶Σ

C_∞v

138

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

139

HSe

Selenium monohydride

²Π

C_∞v

140

HSe^-

selenium monohydride anion

¹Σ

C_∞v

141

HSe⁺

selenium monohydride cation

³Σ

C_∞v

142

D₂O

Deuterium oxide

¹A₁

C_2v

143

H₂O

Water

¹A₁

C_2v

144

H₂O^-

water anion

²A₁

C_2v

145

H₂O^-

water anion

²A^'

C_s

146

H₂O⁺

water cation

²B₁

C_2v

147

HDO

Water-d1

¹A₁

C_2v

148

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

149

H₂S

Hydrogen sulfide

¹A₁

C_2v

150

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

151

H₂Se

Hydrogen selenide

¹A₁

C_2v

152

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

153

H₃O⁺

hydronium cation

¹A₁

C_3v

154

H₃S⁺

Sulfonium cation

¹A₁

C_3v

155

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

156

Fluorine atom

²P

K_h

157

F^-

Fluorine atom anion

¹S

K_h

158

F⁺

Fluorine atom cation

³S

K_h

159

F⁺

Fluorine atom cation

¹D

K_h

160

Chlorine atom

²P

K_h

161

Cl^-

Chlorine atom anion

¹S

K_h

162

Cl⁺

Chlorine atom cation

³P

K_h

163

Cl⁺

Chlorine atom cation

¹D

K_h

164

Bromine atom

²P

K_h

165

Br^-

Bromine atom anion

¹S

K_h

166

Br⁺

Bromine atom cation

³P

K_h

167

Hydrofluoric acid-d

¹Σ

C_∞v

168

Hydrogen fluoride

¹Σ

C_∞v

169

HF^-

hydrogen fluoride anion

²Σ

C_∞v

170

HF⁺

hydrogen fluoride cation

²Π

C_∞v

171

DCl

Hydrochloric acid-d

¹Σ

C_∞v

172

HCl

Hydrogen chloride

¹Σ

C_∞v

173

HCl^-

hydrogen chloride anion

²Σ

C_∞v

174

HCl⁺

hydrogen chloride cation

²Π

C_∞v

175

HBr

hydrogen bromide

¹Σ

C_∞v

176

HBr^-

hydrogen bromide anion

²Σ

C_∞v

177

HBr⁺

hydrogen bromide cation

²Π

C_∞v

178

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

179

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

180

Neon atom

¹S

K_h

181

Neon atom

182

Ne⁺

Neon atom cation

²P

K_h

183

Argon atom

¹S

K_h

184

Krypton atom

¹S

K_h

185

Kr⁺

Krypton cation

²P

K_h

186

HeLi⁺

Helium Lithium cation

187

ArH⁺

Argon hydride cation

¹Σ

C_∞v

188

KrH⁺

Protonated Krypton

¹Σ

C_∞v

189

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

190

Li₂

Lithium diatomic

¹Σ_g

D_∞v

191

NaLi

lithium sodium

¹Σ

C_∞v

192

Na₂

Sodium diatomic

¹Σ_g

D_∞h

193

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

194

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

195

Be₂

Beryllium diatomic

³Π_g

D_∞h

196

BeMg

Beryllium Magnesium

¹Σ

C_∞v

197

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

198

LiAl

Lithium Aluminum

199

NaAl

Sodium aluminum

¹Σ

C_∞v

200

BAl

Boron Aluminum

³Σ

C_∞v

201

Al₂

Aluminum diatomic

³Σ_g

D_∞h

202

BGa

Boron Gallium

³Σ

C_∞v

203

AlGa

Aluminum Gallium

³Σ

C_∞v

204

AlGa

Aluminum Gallium

¹Σ

C_∞v

205

HBBH

Diborane(2)

³Σ_G

D_∞h

206

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

207

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

208

B₂H₆

Diborane

¹A_g

D_2h

209

B₂H₆⁺

Diborane cation

210

AlC

Aluminum carbide

⁴Σ

C_∞v

211

BSi

Boron silicide

⁴Σ

C_∞v

212

BSi

Boron silicide

²Σ

C_∞v

213

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

214

Si₂

Silicon diatomic

³Σ_g

D_∞h

215

GeC

Germanium monocarbide

¹Σ

C_∞v

216

SiGe

Silicon Germanium

217

C₂H

Ethynyl radical

²Σ

C_∞v

218

C₂H

Ethynyl radical

219

C₂H^-

Ethynyl anion

¹Σ

C_∞v

220

C₂H₂

Acetylene

¹Σ_g

D_∞h

221

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

222

C₂H₂⁺

acetylene cation

223

H₂CC^-

vinylidene anion

224

HCCH^-

acetylene anion

225

HCCH^-

acetylene anion

226

Si₂H₂

disilyne

227

Si₂H₂

disilyne

228

Si₂H₂

disilyne

229

Si₂H₂

disilyne

230

CH₃Li

methyl lithium

¹A₁

C_3v

231

CH₂BH

methyleneborane

¹A₁

C_2v

232

C₂H₃

vinyl

²A^'

C_s

233

C₂H₃^-

vinyl anion

¹A^'

C_s

234

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

235

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

236

C₂H₄

Ethylene

¹A_g

D_2h

237

C₂H₄⁺

Ethylene cation

²B₃

D₂

238

Si₂H₄

Disilene

239

Si₂H₄

Disilene

240

Si₂H₄

Disilene

241

CH₃BH₂

methylborane

¹A^'

C_s

242

C₂H₅

Ethyl radical

²A^'

C_s

243

C₂H₆

Ethane

¹A_1g

D_3d

244

CH₃SiH₃

methyl silane

¹A₁

C₃

245

Si₂H₆

disilane

¹E_u

D_3d

246

LiN

Lithium Nitride

³Σ

C_∞v

247

LiP

Lithium monophosphide

248

LiP

Lithium monophosphide

249

MgN

Magnesium Nitride

250

MgN

Magnesium Nitride

251

Boron monophosphide

³Π

C_∞v

252

Boron monophosphide

¹Σ

C_∞v

253

GaP

Gallium monophosphide

³Σ

C_∞v

254

GaP

Gallium monophosphide

¹Σ

C_∞v

255

GaAs

Gallium arsenide

³Π

256

GaAs

Gallium arsenide

¹Σ

257

Cyano radical

²Σ

C_∞v

258

Carbon monophosphide

²Σ

C_∞v

259

SiN

Silicon nitride

²Σ

C_∞v

260

SiP

Silicon monophosphide

²Π

C_∞v

261

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

262

N₂

Nitrogen diatomic

263

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

264

Phosphorus mononitride

¹Σ

C_∞v

265

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

266

HCN

Hydrogen cyanide

¹Σ

C_∞v

267

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

268

HNC⁺

hydrogen isocyanide cation

269

HCP

Phosphaethyne

¹Σ

C_∞v

270

HCP⁺

Phosphaethyne cation

271

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

272

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

273

LiNH₂

lithium amide

274

HBNH

Boranimine

¹Σ

C_∞v

275

H₂NN

Isodiazene

276

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

277

CH₂NH

Methanimine

¹A^'

C_s

278

CH₂NH⁺

Methanimine cation

279

CHNH₂

aminomethylene

280

CHNH₂⁺

Aminocarbene cation

281

BH₂NH₂

Boranamine

282

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

283

N₂H₄

Hydrazine

¹A

C₂

284

P₂H₄

Diphosphine

¹A

C₂

285

CH₃NH₂

methyl amine

¹A^'

C_s

286

CH₃PH₂

Methyl phosphine

¹A^'

C_s

287

SiH₃NH₂

Silane, amino

288

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

289

BH₃PH₃

borane phosphine

290

BH₃NH₃

borane ammonia

¹A₁

C_3v

291

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

292

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

293

N₂H₇⁺

ammonia ammonium dimer

294

LiO

lithium oxide

²Σ

C_∞v

295

NaO

sodium monoxide

²Σ

C_∞v

296

LiSe

Lithium monoselenide

297

BeO

beryllium oxide

¹Σ

C_∞v

298

BeS

beryllium sulfide

¹Σ

C_∞v

299

MgO

magnesium oxide

¹Σ⁺

C_∞v

300

MgS

magnesium sulfide

¹Σ

C_∞v

301

boron monoxide

²Σ

C_∞v

302

AlO

Aluminum monoxide

²Σ

C_∞v

303

boron sulfide

²Σ

C_∞v

304

AlS

Aluminum sulfide

²Σ

C_∞v

305

GaO

Gallium monoxide

²Σ

C_∞v

306

GaS

Gallium monosulfide

307

Carbon monoxide

¹Σ

C_∞v

308

CO^-

carbon monoxide anion

²Π

C_∞v

309

CO⁺

carbon monoxide cation

²Σ

C_∞v

310

carbon monosulfide

¹Σ

C_∞v

311

SiO

Silicon monoxide

¹Σ

C_∞v

312

SiS

silicon monosulfide

¹Σ

C_∞v

313

CSe

Carbon monoselenide

¹Σ

C_∞v

314

GeO

Germanium monoxide

¹Σ

C_∞v

315

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

316

GeS

Germanium monosulfide

¹Σ

C_∞v

317

SiSe

Silicon Monoselenide

318

SiSe⁺

Silicon Monoselenide cation

319

GeSe

Germanium monoselenide

320

Nitric oxide

²Π

C_∞v

321

NO^-

nitric oxide anion

³Σ

C_∞v

322

NO⁺

nitric oxide cation

¹Σ

C_∞v

323

Mononitrogen monosulfide

²Π

C_∞v

324

Phosphorus monoxide

²Π

C_∞v

325

phosphorus sulfide

²Σ

C_∞v

326

NSe

Nitrogen monoselenide

²Π

C_∞v

327

AsS

Arsenic monosulfide

²Π

C_∞v

328

PSe

Phosphorus monoselenide

²Π

C_∞v

329

AsSe

Arsenic monoselenide

²Π

C_∞v

330

O₂

Oxygen diatomic

³Σ_g

D_∞h

331

O₂^-

oxygen diatomic anion

²Π

D_∞h

332

O₂^--

dioxygen dianion

333

Sulfur monoxide

³Σ

C_∞v

334

Sulfur monoxide

¹Σ

C_∞v

335

SO⁺

sulfur monoxide cation

²Π

C_∞v

336

S₂

Sulfur diatomic

³Σ_g

D_∞h

337

SeO

Selenium monoxide

³Σ

C_∞v

338

SeS

Selenium monosulfide

³Σ

C_∞v

339

Se₂

Selenium diatomic

³Σ_g

D_∞h

340

LiOH

lithium hydroxide

¹Σ

C_∞v

341

NaOH

sodium hydroxide

¹Σ

C_∞v

342

BeOH

beryllium monohydroxide

²A^'

C_s

343

MgOH

magnesium hydroxide

²A^'

C_s

344

HBO

Boron hydride oxide

¹Σ

C_∞v

345

HBS

hydrogen boron sulfide

¹Σ

C_∞v

346

COH

Hydroxymethylidyne

347

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

348

HCO

Formyl radical

²A^'

C_s

349

HCO^-

formyl anion

¹A^'

C_s

350

HCO⁺

Formyl cation

¹Σ

C_∞v

351

HNO

Nitrosyl hydride

¹A^'

C_s

352

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

353

NOH

Hydroxyimidogen

³A^"

C_s

354

NOH⁺

O-protonated nitric oxide

²A^'

C_s

355

HO₂

Hydroperoxy radical

²A^"

C_s

356

HO₂⁺

Hydroperoxy cation

³A^"

C_s

357

HSO⁺

Sulfur Monoxide, S-protonated

358

SOH

Sulfur Hydroxide

359

SOH⁺

Sulfur Monoxide, protonated

360

H₂CO

Formaldehyde

¹A₁

C_2v

361

H₂CO^-

formaldehyde anion

²A^'

C_s

362

H₂CO^-

formaldehyde anion

363

H₂CO⁺

formaldehyde cation

²B₂

C_2v

364

H₂CS

Thioformaldehyde

¹A₁

C_2v

365

H₂CS^-

thioformaldehyde anion

366

H₂CS^-

thioformaldehyde anion

367

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

368

H₂CSe

Selenoformaldehyde

369

H₂NO

nitroxide

²B₁

C_2v

370

H₂NO

nitroxide

²A^'

C_s

371

H₂O₂

Hydrogen peroxide

¹A

C₂

372

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

373

H₂OO

water oxide

374

HOSH

hydrogen thioperoxide

375

H₂S₂

Disulfane

¹A

C₂

376

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

377

H₂Se₂

hydrogen diselenide

378

CH₂OH

Hydroxymethyl radical

²A

C₁

379

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

380

CH₃O

Methoxy radical

²A^'

C₁

381

CH₃O^-

methoxy anion

¹A₁

C_3v

382

CH₃O⁺

Methoxy cation

³A₁

C_3v

383

CH₃S

thiomethoxy

²A^'

C_3v

384

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

385

NH₂OH

hydroxylamine

¹A^'

C_s

386

NH₂OH⁺

Hydroxylamine cation

387

NH₂SH

Thiohydroxylamine

388

NH₂SH

Thiohydroxylamine

389

NH₃S

sulfidoazane

390

CH₃OH

Methyl alcohol

¹A^'

C_s

391

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

392

CH₃SH

Methanethiol

¹A^'

C_s

393

CH₃SH⁺

Methanethiol cation

²A^"

C_s

394

SiH₃OH

silanol

395

NH₂OH₂⁺

protonated hydroxylamine

396

NH₃OH⁺

N-protonated hydroxylamine

397

H₂OH₂O

water dimer

¹A^'

C_s

398

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

399

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

400

LiF

lithium fluoride

¹Σ

C_∞v

401

LiCl

lithium chloride

¹Σ

C_∞v

402

NaF

sodium fluoride

¹Σ

C_∞v

403

NaF⁺

sodium fluoride cation

²Σ

C_∞v

404

NaCl

Sodium Chloride

¹Σ

C_∞v

405

LiBr

Lithium Bromide

¹Σ

C_∞v

406

LiF⁺

lithium fluoride cation

²Π

C_∞v

407

BeF

Beryllium monofluoride

²Σ

C_∞v

408

BeCl

beryllium monochloride

²Σ

C_∞v

409

MgF

Magnesium monofluoride

²Σ

C_∞v

410

MgCl

magnesium monochloride

²Σ

C_∞v

411

TiCl

Titanium Monochloride

⁴Σ

C_∞v

412

ZnF

Zinc monofluoride

²Σ

C_∞v

413

Boron monofluoride

¹Σ

C_∞v

414

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

415

BCl

boron monochloride

¹Σ

C_∞v

416

GaF

Gallium monofluoride

¹Σ

C_∞v

417

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

418

AlBr

Aluminum monobromide

419

GaCl

Gallium monochloride

¹Σ_G

C_∞v

420

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

421

GaBr

Gallium monobromide

422

Fluoromethylidyne

²Π

C_∞v

423

CCl

carbon monochloride

²Π

C_∞v

424

SiF

silicon monofluoride

²Π

C_∞v

425

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

426

SiCl

Clorosilylidyne

²Π

C_∞v

427

CBr

Carbon monobromide

²Π

C_∞v

428

GeF

Germanium monofluoride

²Π

C_∞v

429

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

430

GeCl

Germanium monochloride

²Π

C_∞v

431

GeCl⁺

Germanium monochloride cation

432

SiBr

Silicon monobromide

²Π

C_∞v

433

SiBr⁺

Silicon monobromide cation

434

nitrogen fluoride

³Σ

C_∞v

435

NCl

nitrogen monochloride

³Σ

C_∞v

436

phosphorus monofluoride

³Σ

C_∞v

437

PCl

phosphorus chloride

³Σ

C_∞v

438

AsCl

Arsenic monochloride

³Σ

C_∞v

439

PBr

Phosphorus monobromide

440

Oxygen monofluoride

²Π

C_∞v

441

ClO

Monochlorine monoxide

²Π

C_∞v

442

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

443

Monosulfur monofluoride

²Π

C_∞v

444

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

445

SCl

sulfur monochloride

²Π

C_∞v

446

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

447

BrO

Bromine monoxide

²Π

C_∞v

448

BrO⁺

Bromine monoxide cation

449

SBr

Sulfur monobromide radical

450

SBr⁺

Sulfur monobromide cation

451

SeCl

Selenium monochloride

²Π

C_∞v

452

SeBr

Selenium monobromide

453

BrCl

Bromine monochloride

¹Σ

C_∞v

454

F₂

Fluorine diatomic

¹Σ_g

D_∞h

455

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

456

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

457

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

458

ClF⁺

clorine monofluoride cation

²Π

C_∞v

459

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

460

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

461

BrF

Bromine monofluoride

¹Σ

C_∞v

462

Br₂

Bromine diatomic

¹Σ_g

D_∞h

463

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

464

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

465

HCF

Fluoromethylene

¹A^'

C_s

466

HCF

Fluoromethylene

³A^"

C_s

467

HSiF

fluorosilylene

468

HSiCl

Chlorosilylene

469

HSiBr

monobromosilylene

470

HOF

Hypofluorous acid

¹A^'

C_s

471

DOCl

Hypochlorous acid-d

¹A^'

C_s

472

HOCl

hypochlorous acid

¹A^'

C_s

473

HOCl⁺

hypochlorous acid cation

474

F₂H⁺

Fluorine, protonated

¹A^'

C_s

475

ClFH⁺

Chlorine fluoride, F-protonated

476

FClH⁺

Chlorine fluoride, Cl-protonated

477

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

478

CH₂Br

bromomethyl radical

479

CH₂F

fluoromethyl radical

²A

C_s

480

CH₂F⁺

fluoromethyl cation

481

CH₂Cl⁺

chloromethyl cation

482

CH₂Cl

chloromethyl radical

²A^'

C_s

483

CH₂Cl

chloromethyl radical

²B₁

C_2v

484

NH₂Cl

chloramine

¹A^'

C_s

485

CH₃F⁺

methyl fluoride cation

486

CH₃F

Methyl fluoride

¹A₁

C_3v

487

CH₃Cl

Methyl chloride

¹A₁

C_3v

488

CH₃Cl⁺

Methyl chloride cation

489

SiH₃F

monofluorosilane

¹A₁

C_3v

490

SiH₃Cl

chlorosilane

¹A₁

C₁

491

CH₃Br

methyl bromide

¹A₁

C_3v

492

GeH₃F

monofluorogermane

493

GeH₃Cl

monochlorogermane

494

SiH₃Br

bromosilane

¹A₁

C_3v

495

NH₃Cl⁺

protonated monochloroammonia

496

CH₃ClH⁺

methyl chloride, protonated

497

NH₄Cl

Ammonium chloride

498

LiNe⁺

Lithium Neon cation

499

Ar₂

Argon diatomic

¹S_g

D_∞h

500

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

501

C₃

carbon trimer

¹Σ_g

D_∞h

502

C₃

carbon trimer

¹A₁

C_2v

503

SiC₂

Silicon dicarbide

504

C₃H₃

Propargyl radical

²B₁

C_s

505

C₃H₄

cyclopropene

¹A₁

C_2v

506

CH₂CCH₂

allene

¹A₁

D_2d

507

CH₃CCH

propyne

¹A^'

C_3v

508

C₃H₅

Allyl radical

²A₂

C_2v

509

C₃H₆

Cyclopropane

¹A₁^'

D_3h

510

CH₂CHCH₃

Propene

¹A^'

C_s

511

C₃H₇

n-Propyl radical

²A^"

C₁

512

C₃H₇⁺

cyclopropane, protonated

513

CH₃CHCH₃

Isopropyl radical

²A

C₂

514

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

515

C₃H₈

Propane

¹A₁

C_2v

516

Si₃H₈

trisilane

517

LiCN

lithium cyanide

¹Σ

C*V LiCN

518

ZnCN

Zinc monocyanide

²Σ

C_∞v

519

ZnNC

Zinc isocyanide

²Σ

C_∞v

520

AlCN

Aluminum monocyanide

521

AlNC

Aluminum isocyanide

522

CNN

Diazocarbene

523

N₃

azide radical

²Π_g

D_∞h

524

N₃⁺

azide cation

³Σ_g

D_∞h

525

N₃⁺

azide cation

³Σ

C_∞v

526

HN₃

hydrogen azide

¹A^'

C_s

527

HN₃⁺

Hydrazoic acid cation

528

HNCNH

diiminomethane

¹A

C₂

529

HNNNH⁺

1,2-Triazadienium

530

NH₂NN⁺

hydrazoic acid, protonated

531

CH₃CN

Acetonitrile

¹A₁

C_3v

532

CH₃CN^-

acetonitrile anion

²E

C_3v

533

CH₃CN^-

acetonitrile anion

²A^'

C_s

534

CHNCH₂

2H-Azirine

535

CHNHCH

1H-Azirine

536

H₂CCNH

Ethenimine

537

H₂CNCH

methyleneaminomethylene

538

HCCNH₂

Ethynamine

539

HCNCH₂⁺

2H-Azirine cation

540

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

541

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

542

NH₂CNH⁺

cyanamide, cn protonated

543

NH₃CN⁺

cyanamide, amine protonated

544

C₂H₅N

Aziridine

¹A^'

C₁

545

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

546

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

547

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

548

CH₃CH₂NH₂

Ethylamine

549

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

550

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

551

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

552

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

553

Li₂O

dilithium oxide

¹Σ_g

D_∞h

554

Na₂O

disodium monoxide

¹Σ_g

Linear

555

Na₂O

disodium monoxide

¹A₁

C_2v

556

Na₂S

Sodium sulfide

557

Na₂S

Sodium sulfide

558

LiO₂

Lithium dioxide

559

NaO₂

Sodium superoxide

560

NCO

isocyanato radical

²Π

C_∞v

561

BO₂

Boron dioxide

²A^'

D_∞h

562

N₂O

Nitrous oxide

¹Σ

C_∞v

563

N₂O^-

Nitrous oxide anion

²A^'

C_s

564

CO₂

Carbon dioxide

¹Σ_g

D_∞h

565

OCS

Carbonyl sulfide

¹Σ

C_∞v

566

SiO₂

silicon dioxide

¹Σ_g

D_∞h

567

CS₂

Carbon disulfide

¹Σ_g

D_∞h

568

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

569

OCSe

Carbonyl selenide

¹Σ

C_∞v

570

SCSe

Carbon sulfide selenide

571

NO₂

Nitrogen dioxide

²A₁

C_2v

572

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

573

NSO

sulfinyl amidogen

574

PO₂

Phosphorus dioxide

²A₁

C_2v

575

SNO

Nitrogen oxide sulfide

576

O₃

Ozone

¹A₁

C_s

577

SO₂

Sulfur dioxide

¹A₁

C_2v

578

SSO

Disulfur monoxide

¹A^'

C_s

579

S₃

Sulfur trimer

¹A₁

C_2v

580

S₃

Sulfur trimer

581

SeO₂

Selenium dioxide

¹A₁

C_2v

582

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

583

HCCO

ketenyl radical

²Π

C_∞v

584

HCCO

ketenyl radical

²A^"

C_s

585

HCNO

fulminic acid

¹Σ

C_∞v

586

HNCO

Isocyanic acid

¹A^'

C_s

587

HNCS

Isothiocyanic acid

588

HSCN

thiocyanic acid

¹A^'

C_s

589

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

590

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

591

HOCO

Hydrocarboxyl radical

¹A^'

cis

592

HOCO

Hydrocarboxyl radical

¹A^'

trans

593

HNO₂

Nitrous acid

¹A^'

C_s

594

O₃H⁺

protonated ozone

¹A^'

C_s

595

O₃H⁺

protonated ozone

596

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

597

C₂H₂O

Oxirene

¹A₁

C_2v

598

CH₂CO

Ketene

¹A₁

C_2v

599

CH₂CS

Thioketene

600

Be(OH)₂

Beryllium hydroxide

601

NH₂NO

Nitrosamide

¹A

C₁

602

H₂COO

Dioxymethyl radical

²A^'

C_s

603

H₂COO⁺

dioxymethyl cation

²A^'

C_s

604

HCOOH

Formic acid

¹A^'

C_s

605

HCOOH

Formic acid

606

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

607

BH₃CO

Borane carbonyl

¹A₁

C_3v

608

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

609

CH₂COH⁺

ketene, protonated

610

CH₃CO

Acetyl radical

²A^'

C_s

611

CH₂NOH

formaldoxime

¹A^'

C_s

612

CH₃NO

nitrosomethane

¹A^'

C_s

613

CHONH₂

formamide

¹A^'

Planar

614

CNOH₃

1,2-oxaziridine

¹A

C₁

615

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

616

CHSNH₂

thioformamide

617

NHCHSH

Methanimidothioic acid

618

C₂H₄O

Ethylene oxide

¹A₁

C_2v

619

C₂H₄O⁺

ethylene oxide cation

620

CH₃CHO

Acetaldehyde

¹A^'

C_s

621

CH₃CHO⁺

acetaldehyde cation

622

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

623

C₂H₄S

Thiirane

¹A₁

C_2v

624

CH₂CHSH

Ethenethiol

625

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

626

NH₂CHOH⁺

Formamide, O-protonated

627

CH₃OOH

Methyl peroxide

¹A

C₁

628

CH₃SSH

Hydrogen methyl disulfide

629

HSCH₂SH

Methanedithiol

630

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

631

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

632

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

633

NH₂CH₂OH

aminomethanol

634

CH₃CH₂OH

Ethanol

¹A^'

C_s

635

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

636

CH₃CH₂SH

ethanethiol

¹A^'

C_s

637

CH₃CH₂SH

ethanethiol

¹A

C₁

638

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

639

CH₃SCH₃⁺

dimethyl sulfide cation

640

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

641

CuF₂

Copper difluoride

²Π_g

D_∞h

642

CNF

iso cyanogen fluoride

¹Σ

C_∞v

643

ClCN

chlorocyanogen

¹Σ

C_∞v

644

BrCN

Cyanogen bromide

¹Σ

C_∞v

645

FBO

Boron monofluoride monoxide

646

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

647

BeBr₂

Beryllium bromide

648

BF₂

Boron difluoride radical

²A₁

C_2v

649

FNO

Nitrosyl fluoride

¹A^'

C_s

650

ClNO

Nitrosyl chloride

¹A^'

C_s

651

FNS

Thionitrosyl fluoride

¹A^'

C_s

652

FSN

Thiazyl fluoride

¹A^'

C_s

653

OPCl

Phosphorus oxychloride

654

CF₂

Difluoromethylene

¹A₁

D_∞h

655

CFCl

chlorofluoromethylene

¹A^'

C_s

656

SiF₂

Silicon difluoride

¹A₁

C_2v

657

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

658

CCl₂

dichloromethylene

¹A₁

C_2v

659

SiCl₂

Dichlorosilylene

¹A₁

C_2v

660

GeCl₂

Germanium dichloride

¹A₁

C_2v

661

CBr₂

dibromomethylene

¹A₁

C_2v

662

CBr₂

dibromomethylene

³B₁

C_2v

663

FOO

Dioxygen monofluoride radical

²A^"

C_s

664

FOO⁺

Fluorine dioxide cation

665

ClOO

chloroperoxy radical

²A^"

C_s

666

OClO

Chlorine dioxide

²B₁

D_∞h

667

OClO^-

Chlorine dioxide anion

¹A^'

C_s

668

ClSO

Sulfur chloride oxide

²A^"

C_s

669

ClS₂

Sulfur chloride

²A^"

C_s

670

BrOO

Bromine dioxide

671

NF₂

Difluoroamino radical

²B₁

C_2v

672

PF₂

Phosphorus difluoride

673

PF₂⁺

Phosphorus difluoride cation

674

FClO

chlorosyl fluoride

¹A^'

C_s

675

F₂O

Difluorine monoxide

¹A₁

C_2v

676

ClOF

Chlorine hypofluorite

¹A^'

C_s

677

SF₂

sulfur difluoride

¹A₁

C_2v

678

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

679

SeF₂

Selenium difluoride

680

SeCl₂

Selenium Dichloride

681

SBr₂

Sulfur dibromide

682

SeBr₂

Selenium dibromide

683

Br₃^-

tribromide anion

684

SFCl

Sulfur chloride fluoride

685

HCCF

Fluoroacetylene

¹Σ

C_∞v

686

HCCBr

bromoacetylene

¹Σ

C_∞v

687

BHF₂

Difluoroborane

¹A₁

C_2v

688

BHCl₂

Borane, dichloro-

¹A₁

C_2v

689

CHCl₂

dichloromethyl radical

²B₁

C_2v

690

CHCl₂

dichloromethyl radical

²A^'

C_s

691

CHF₂

difluoromethyl radical

²A

C_s

692

CHF₂⁺

difluoromethyl cation

693

CHFCl

Chlorofluoromethyl radical

694

CHFCl⁺

Chlorofluoromethyl cation

695

CHCl₂⁺

dichloromethyl cation

696

CHBr₂

dibromomethyl radical

697

NHF₂

difluoramine

698

NHCl₂

dichloroamine

699

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

700

SiH₂F₂

difluorosilane

701

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

702

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

703

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

704

CH₂Br₂

dibromomethane

¹A₁

C_2v

705

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

706

CH₃MgBr

Methyl Magnesium Bromide

707

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

708

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

709

CH₂FOH

fluoromethanol

710

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

711

CHClCH₃

1-chloroethyl radical

²A

C₁

712

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

713

C₂H₅Br

Ethyl bromide

¹A^'

C_s

714

C₄

Carbon tetramer

³Σ_g

D_∞h

715

C₄

Carbon tetramer

716

C₄H₂

Diacetylene

¹Σ_g

D_∞h

717

C₄H₂

Diacetylene

¹A_G

C_∞v

718

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

719

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

720

C₄H₄

Tetrahedrane

721

H₂CCCCH₂

Butatriene

¹A_g

D_2h

722

C₄H₆

1-Methylcyclopropene

¹A

C₁

723

C₄H₆

Cyclobutene

¹A₁

C_2v

724

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

725

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

726

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

727

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

728

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

729

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

730

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

731

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

732

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

733

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

734

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

735

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

736

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

737

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

738

C₂N₂

Cyanogen

¹Σ_g

D_∞h

739

P₄

Phosphorus tetramer

¹A₁

T_d

740

As₄

Arsenic tetramer

¹A₁

T_d

741

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

742

H₂CNCN

cyanamide, methylene

743

HNCCNH

Ethenediimine

744

C₃H₃N

acrylonitrile

¹A^'

C_s

745

CH₃N₃

methyl azide

¹A^'

C_s

746

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

747

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

748

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

749

C₂H₅CN

ethyl cyanide

¹A^'

C_s

750

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

751

H₂NCHCHNH₂

diaminoethylene

752

C₃H₇N

Cyclopropylamine

¹A^'

C₁

753

CH₇N₃

triaminomethane

754

C₄H₈

cyclobutane

¹A₁

D_2d

755

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

756

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

757

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

758

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

759

N(SiH₃)₃

trisilylamine

760

(CH₃)₃NH⁺

protonated trimethyl amine

761

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

762

Na₂O₂

disodium dioxide

763

C₃O

Tricarbon monoxide

¹Σ

C_∞v

764

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

765

ONNO

NO dimer

¹A_g

trans C2H

766

ONNO

NO dimer

¹A₁

cis C2V

767

S₂N₂

Disulfur dinitride

¹A_G

D_2h

768

CS₃^--

Carbonotrithioate

769

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

770

NO₃^-

nitrate anion

¹A₁^'

D_3h

771

SO₃

Sulfur trioxide

¹A₁^'

D_3h

772

SO₃^--

Sulfate dianion

773

S₄

Sulfur tetramer

774

S₄

Sulfur tetramer

775

S₄

Sulfur tetramer

776

HNO₃

Nitric acid

¹A^'

C_s

777

NH₂NO₂

nitramide

¹A^'

C_s

778

C₃H₂O

Propadienal

779

C₃H₂O

Propadienal

780

C₂H₂O₂

Ethanedial

¹A_g

C_2h

781

C₂H₃NO

Nitrosoethylene

782

CH₃NCO

methylisocyante

783

HOCH₂CN

cyanomethanol

784

CH₃NO₂

Methane, nitro-

¹A^'

C_s

785

CH₃ONO

Methyl nitrite

¹A^'

C₁

786

H₃AlO₃

Aluminum hydroxide

787

C₃H₄O

Cyclopropanone

¹A₁

C_2v

788

CH₂CHCHO

Acrolein

¹A^'

C_s

789

CH₂CHCHO

Acrolein

790

NH₂CONH₂

Urea

¹A

C₂

791

NH₂CONH₂

Urea

¹A₁

C_2v

792

NH₂CSNH₂

Thiourea

¹A

C₂

793

CH₃COOH

Acetic acid

¹A^'

C_s

794

CH₃OCHO

methyl formate

¹A^'

C_s

795

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

796

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

797

CH₃COCH₂

Acetonyl radical

²A^"

C_s

798

CH₂C(OH)NH₂

1-amino vinyl alchohol

799

CH₃C(OH)=NH

Ethaninidic acid

800

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

801

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

802

CH₃CONH₂

Acetamide

¹A^'

C₁

803

HCONHCH₃

N-methylformamide

¹A^'

CS cis

804

HCONHCH₃

N-methylformamide

¹A^'

CS trans

805

CH₃CSNH₂

Ethanethioamide

806

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

807

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

808

C₃H₅OH

Cyclopropanol

¹A

C₁

809

C₃H₆O

Acetone enol

¹A^'

C_s

810

C₃H₆O

Oxetane

¹A₁

C_2v

811

C₃H₆O

Oxetane

¹A^'

C_s

812

C₃H₆O

Propylene oxide

¹A

C₁

813

CH₃CH₂CHO

Propanal

¹A^'

C_s

814

CH₃COCH₃

Acetone

¹A₁

C_2v

815

C₃H₆S

Thietane

¹A^'

C_s

816

C₃H₆S

Thiirane, methyl-

¹A

C₁

817

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

818

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

819

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

820

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

821

C₃H₇OH

1-Propanol

822

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

823

C₃H₇SH

1-Propanethiol

¹A^'

C_s

824

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

825

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

826

Li₂F₂

Lithium fluoride dimer

827

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

828

FNO₂

Nitryl fluoride

¹A₁

C_2v

829

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

830

ClNO₂

Nitryl chloride

¹A₁

C_2v

831

ClONO

chlorine nitrite

¹A^'

CS cis

832

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

833

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

834

CF₂O

Carbonic difluoride

¹A₁

C_2v

835

CF₂O⁺

Carbonic difluoride cation

836

CCl₂O

Phosgene

¹A₁

C_2v

837

BF₃

Borane, trifluoro-

¹A^'

D_3h

838

BF₃⁺

boron trifluoride cation

839

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

840

BClF₂

Chlorodifluoroborane

841

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

842

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

843

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

844

BCl₃⁺

Boron Trichloride cation

845

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

846

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

847

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

848

CF₃

Trifluoromethyl radical

²A₁

C_3v

849

CF₂Cl

difluorochloromethyl radical

850

SiF₃

Silicon trifluoride radical

²A₁

C_3v

851

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

852

CFCl₂

dichlorofluoromethyl radical

853

CCl₃

Trichloromethyl radical

²A₁

C₃

854

CBr₃

tribromomethyl radical

855

ClO₂F

Chloryl fluoride

¹A^'

C_s

856

ClOOCl

Dichlorine dioxide

¹A

C₂

857

SSCl₂

Thiothionyl chloride

858

SeOCl₂

selenium oxychloride

¹A^'

C_s

859

NF₃

Nitrogen trifluoride

¹A₁

C_3v

860

PF₃

Phosphorus trifluoride

¹A₁

C_3v

861

NCl₃

nitrogen trichloride

¹A₁

C_3v

862

PCl₃

Phosphorus trichloride

¹A₁

C_3v

863

AsCl₃

Arsenous trichloride

¹A₁

C_3v

864

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

865

ClSSCl

Disulfur dichloride

¹A

C₂

866

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

867

ClF₃

Chlorine trifluoride

¹A₁

C_2v

868

BrF₃

Bromine trifluoride

¹A₁

C_2v

869

HClO₃

Chloric Acid

¹A^'

C_s

870

HClO₃

Chloric Acid

¹A

C₁

871

CHF₃

Methane, trifluoro-

¹A₁

C_3v

872

SiHF₃

trifluorosilane

873

CHCl₃

Chloroform

¹A₁

C_3v

874

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

875

SiHCl₃

Trichlorosilane

¹A₁

C_3v

876

CHFClBr

fluorochlorobromomethane

¹A

C₁

877

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

878

CHBr₂F

dibromofluoromethane

879

CHBr₃

bromoform

¹A₁

C_3v

880

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

881

AsF₃H⁺

Arsenic trifluoride, protonated

882

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

883

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

884

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

885

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

886

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

887

CHClCHCl

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

¹A_g

C_2h

888

CHClCHCl

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

¹A₁

C_2v

889

CHBrCHBr

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

890

CHBrCHBr

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

891

CH₃COF

Acetyl fluoride

¹A^'

NULL

892

CH₃COCl

Acetyl Chloride

¹A^'

C_s

893

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

894

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

895

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

896

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

897

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

898

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

899

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

900

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

901

CH₂BrCH₂Cl

1-bromo-2-chloroethane

902

CH₂BrCH₂Cl

1-bromo-2-chloroethane

903

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

904

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

905

CH₂CHCH₂F

Allyl Fluoride

906

CH₂CHCH₂F

Allyl Fluoride

907

CH₃CHCHF

trans-1-Fluoro-1-propene

908

CH₂FCH₂OH

2-fluoroethanol

909

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

910

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

911

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

912

CH₂FCH₂CH₃

1-Fluoropropane

913

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

914

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

915

B₅H₉

pentaborane9

916

C₅H₄

pentatetraene

917

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

918

C₅H₆

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

¹A^'

C_s

919

C₅H₆

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

¹A^'

C_s

920

C₅H₆

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

¹A^'

C_s

921

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

922

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

923

C₅H₆

Propellane

¹A₁

D_3h

924

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

925

C₅H₈

1,2-Pentadiene

¹A^'

C₁

926

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

927

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

928

C₅H₈

1,4-Pentadiene

¹A

C₂

929

C₅H₈

2,3-Pentadiene

¹A

C₁

930

C₅H₈

Bicyclo[1.1.1]pentane

931

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

932

C₅H₈

Cyclopentene

¹A^'

C_s

933

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

934

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

935

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

936

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

937

C₅H₁₀

Cyclopentane

¹A

C₁

938

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

939

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

940

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

941

C₅H₁₂

Pentane

¹A₁

C_2v

942

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

943

C₃H₂N₂

Malononitrile

¹A₁

C_s

944

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

945

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

946

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

947

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

948

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

949

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

950

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

951

C₄H₅N

Pyrrole

¹A₁

C_2v

952

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

953

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

954

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

955

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

956

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

957

C₅H₈

Spiropentane

¹A₁

D_2d

958

C₄H₉N

Cyclobutylamine

¹A^'

C_s

959

C₄H₉N

Pyrrolidine

¹A^'

C_s

960

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

961

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

962

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

963

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

964

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

965

C₃O₂

Carbon suboxide

¹A₁

C_2v

966

B₂O₃

diboron trioxide

967

B₂O₃

diboron trioxide

968

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

969

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

970

CHOOCHO

diformyl ether

971

H₂SO₄

Sulfuric acid

¹A

C₁

972

C₃H₃NO

Isoxazole

¹A^'

C_s

973

C₃H₃NS

Thiazole

974

CH₃NO₃

Methyl nitrate

¹A^'

C_s

975

C₄H₄O

Furan

¹A₁

C₂

976

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

977

C₄H₄S

Thiophene

¹A₁

C_2v

978

C₄H₄Se

selenophene

979

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

980

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

981

CH₂CHCONH₂

Acrylamide

¹A

C_s

982

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

983

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

984

H₂NCH₂COOH

Glycine

¹A^'

C_s

985

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

986

C₄H₆O

Cyclobutanone

¹A₁

C_2v

987

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

988

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

989

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

990

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

991

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

992

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

993

CH₂CHSCHCH₂

Divinyl sulfide

994

C₂H₆N₂O

Urea, methyl-

¹A

C₁

995

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

996

CH₃COOCH₃

methyl acetate

¹A^'

C_s

997

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

998

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

999

C₃H₇NO

Propanamide

¹A^'

C₁

1000

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1001

C₄H₈O

Cyclobutanol

¹A^'

C₁

1002

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1003

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1004

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1005

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1006

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1007

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1008

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1009

C₃H₈O₂

Propylene glycol

¹A

C₁

1010

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1011

C₄H₁₀O

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

¹A

C₁

1012

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1013

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1014

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1015

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1016

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1017

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1018

C₄H₉SH

1-Butanethiol

1019

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1020

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1021

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1022

FNO₃

Fluorine nitrate

¹A^'

C_s

1023

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1024

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1025

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1026

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1027

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1028

CF₄

Carbon tetrafluoride

¹A₁

T_d

1029

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1030

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1031

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1032

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1033

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1034

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1035

CCl₄

Carbon tetrachloride

¹A₁

T_d

1036

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1037

CBrCl₂F

bromodichlorofluoromethane

1038

CBr₂ClF

dibromochlorofluoromethane

1039

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1040

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1041

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1042

CBr₄

Carbon tetrabromide

¹A₁

T_d

1043

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1044

GeBr₄

Germanium tetrabromide

1045

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1046

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1047

SeF₄

Selenium tetrafluoride

1048

SCl₄

Sulfur tetrachloride

1049

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1050

HSO₃F

Fluorosulfonic acid

¹A

C₁

1051

CH₂ClCCCl

1,3-dichloropropyne

1052

CHCl₂CCH

3,3-dichloropropyne

1053

CHCl₂CHO

dichloroacetaldehyde

1054

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1055

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1056

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1057

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1058

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1059

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1060

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1061

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1062

CH₂FCH₂CH₂F

1,3-difluoropropane

1063

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1064

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1065

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1066

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1067

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1068

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1069

CH₃CClCHCH₃

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

¹A^'

C_s

1070

CH₃CClCHCH₃

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

¹A^'

C_s

1071

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1072

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1073

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1074

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1075

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1076

C₂H₂N₂O

Furazan

1077

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1078

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1079

C₆H₄

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

¹A_g

C_s

1080

C₆H₄

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

¹A₁

C_2v

1081

C₆H₅

phenyl

²A₁

C_2v

1082

C₆H₆

Prismane

1083

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1084

C₆H₆

Benzene

¹A_1g

D_6h

1085

C₆H₆

Benzvalene

¹A₁

C_2v

1086

C₆H₆

Dewar Benzene

1087

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1088

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1089

C₆H₈

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

¹A_g

C_s

1090

C₆H₈

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

¹A₁

C_2v

1091

C₆H₈

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

¹A₁

C_2v

1092

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1093

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1094

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1095

C₆H₈

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

¹A_g

D_2h

1096

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1097

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1098

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1099

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1100

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1101

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1102

C₆H₁₀

1-Hexyne

¹A^'

C_s

1103

C₆H₁₀

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

¹A_g

C_2h

1104

C₆H₁₀

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

¹A^'

C_s

1105

C₆H₁₀

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

¹A^'

C_s

1106

C₆H₁₀

2-Hexyne

¹A^'

C₁

1107

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1108

C₆H₁₀

cyclohexene

¹A

C₂

1109

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1110

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1111

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1112

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1113

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1114

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1115

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1116

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1117

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1118

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1119

C₆H₁₄

Hexane

¹A_g

C_2h

1120

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1121

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1122

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1123

N₃P₃

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

1124

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1125

CH₃N₅

5-Aminotetrazole

¹A

C₁

1126

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1127

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1128

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1129

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1130

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1131

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1132

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1133

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1134

C₅H₅N

Pyridine

¹A₁

C_2v

1135

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1136

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1137

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1138

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1139

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1140

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1141

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1142

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1143

C₅H₉N

Pentanenitrile

¹A^'

C_s

1144

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1145

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1146

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1147

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1148

C₅H₁₁N

Piperidine

¹A^'

NH axial

1149

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1150

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1151

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1152

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1153

C₃H₂O₃

vinylene carbonate

1154

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1155

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1156

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1157

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1158

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1159

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1160

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1161

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1162

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1163

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1164

C₄H₅NS

4-Methylthiazole

¹A

C₁

1165

C₅H₆O

2H-Pyran

1166

C₅H₆O

Pentadienal

1167

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1168

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1169

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1170

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1171

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1172

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1173

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1174

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1175

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1176

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1177

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1178

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1179

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1180

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1181

C₄H₇NO

Methacrylamide

¹A

C₁

1182

C₄H₇NO

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

¹A^'

C₁

1183

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1184

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1185

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1186

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1187

NH₂COOC₂H₅

Urethane

¹A

C₁

1188

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1189

C₅H₈O

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

¹A

C₁

1190

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1191

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1192

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1193

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1194

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1195

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1196

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1197

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1198

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1199

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1200

C₄H₉NO

Butanamide

¹A

C₁

1201

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1202

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1203

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1204

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1205

C₅H₁₀O

Cyclopentanol

¹A

C₁

1206

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1207

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1208

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1209

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1210

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1211

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1212

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1213

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1214

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1215

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1216

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1217

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1218

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1219

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1220

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1221

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1222

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1223

C₅H₁₂O

2-Pentanol

¹A

C₁

1224

C₅H₁₂O

3-Pentanol

¹A

C₁

1225

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1226

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1227

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1228

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1229

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1230

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1231

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1232

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1233

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1234

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1235

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1236

C₅H₁₂S

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

¹A^'

C₁

1237

C₄F₂

difluorobutadiyne

1238

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1239

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1240

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1241

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1242

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1243

C₂ClF₃

Ethene, chlorotrifluoro-

1244

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1245

CFClCClF

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

¹A_G

C_2h

1246

CFClCFCl

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

¹A₁

C_2v

1247

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1248

C₂Br₄

tetrabromoethene

1249

SiF₅^-

silicon pentafluoride anion

1250

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1251

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1252

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1253

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1254

BrF₅

bromine pentafluoride

¹A₁

C_4v

1255

CHFClCHClF

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

¹A_G

C_i

1256

CHFClCHFCl

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

¹A

C₂

1257

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1258

CHCl₂CHCl₂

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

1259

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1260

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1261

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1262

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1263

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1264

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1265

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1266

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1267

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1268

C₄H₈Cl₂

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

¹A_g

C_i

1269

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1270

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1271

C₄H₈O₂

Butanoic acid

¹A

C₁

1272

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1273

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1274

C₆H₅CH₃

toluene

¹A^'

C_s

1275

CH(CN)₃

tricyanomethane

1276

HN=C=C(CN)₂

Dicyanoketenimine

1277

C₆H₅NH₂

aniline

¹A^'

C_s

1278

C₅H₄O₂

furfural

¹A^'

OCCO cis

1279

C₅H₄O₂

furfural

¹A^'

OCCO trans

1280

C₆H₅OH

phenol

¹A^'

C_s

1281

C₇H₁₀

Norbornene

1282

C₆H₁₂O

Oxepane

1283

F₂CCCF₂

tetrafluoroallene

1284

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1285

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1286

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1287

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1288

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1289

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1290

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1291

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1292

C₈H₈

cubane

¹A_1G

O_h

1293

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1294

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1295

S₄N₄

Tetrasulfur tetranitride

1296

S₈

Octasulfur

¹A₁

D_4d

1297

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1298

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1299

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1300

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1301

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1302

C₆H₄Cl₂

1,4-dichlorobenzene

1303

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1304

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1305

C₃F₆

hexafluoropropene

1306

C₈H₁₈O

1-Octanol

1307

C₁₀H₈

naphthalene

¹A_g

D_2h

1308

C₁₀H₁₀

bullvalene

1309

C₁₀H₁₆

adamantane

¹A₁

T_d

1310

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1311

S₂F₁₀

disulphur decafluoride

1312

C₁₃H₁₀

Fluorene

1313

C₁₄H₁₄

Bibenzyl

¹A

C₂

1314

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1315

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H₃⁺	hydrogen trimer cation	h3+
5	He^-	Helium atom anion	he-
6	HeH	Helium hydride	heh
7	Na^-	Sodium atom anion	na-
8	K	Potassium atom	k
9	K^-	Potassium atom anion	k-
10	K⁺	Potassium atom cation	k+
11	Cu	Copper atom	cu
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	LiH^-	lithium hydride anion	lih-
15	NaH^-	sodium hydride anion	nah-
16	NaH⁺	sodium hydride cation	nah+
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca	Calcium atom	ca
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn	Zinc atom	zn
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	CaH₂	Calcium Hydride	cah2
37	ZnH₂	Zinc hydride	znh2
38	B^-	Boron atom anion	b-
39	Sc	Scandium atom	sc
40	Sc⁺	Scandium cation	sc+
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH^-	aluminum monohydride anion	alh-
44	AlH⁺	aluminum monohydride cation	alh+
45	ScH	Scandium monohydride	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 cation	alh3+
52	GaH₃	Gallium trihydride	gah3
53	AlH₄^-	Aluminum tetrahydride anion	alh4-
54	C^-	Carbon atom anion	c-
55	Ti	Titanium atom	ti
56	Ti^-	Titanium atom anion	ti-
57	Ti⁺	Titanium atom cation	ti+
58	Sn	Tin atom	sn
59	Sn⁺	Tin cation	sn+
60	CH^-	methylidyne anion	ch-
61	CH⁺	Methylidyne cation	ch+
62	SiH^-	silicon monohydride anion	sih-
63	SiH₂^-	silicon dihydride anion	sih2-
64	SiH₂⁺	silicon dihydride cation	sih2+
65	GeH₂^-	germylene anion	geh2-
66	CH₃^-	methyl anion	ch3-
67	CH₃⁺	methyl cation	ch3+
68	SiH₃^-	Silyl anion	sih3-
69	CD₄	methane-d4	cd4
70	CH₂D₂	methane-d2	ch2d2
71	CH₃D	methane-d	ch3d
72	CH₄⁺	Methane cation	ch4+
73	CHD₃	methane-d3	chd3
74	SiH₄⁺	Silane cation	sih4+
75	SnH₄	Stannane	snh4
76	N^-	Nitrogen atom anion	n-
77	P^-	Phosphorus atom anion	p-
78	P⁺	Phosphorus atom cation	p+
79	V	Vanadium atom	v
80	Sb	Antimony atom	sb
81	NH^-	Imidogen anion	nh-
82	NH⁺	imidogen cation	nh+
83	PH^-	phosphorus monohydride anion	ph-
84	PH⁺	phosphorus monohydride cation	ph+
85	AsH⁺	Arsenic monohydride cation	ash+
86	SbH	Antimony monohydride	sbh
87	NH₂^-	amino anion	nh2-
88	PH₂^-	Phosphino anion	ph2-
89	PH₂⁺	Phosphino cation	ph2+
90	AsH₂	Arsenic dihydride	ash2
91	AsH₂⁺	Arsenic dihydride cation	ash2+
92	NH₃⁺	ammonia cation	nh3+
93	SbH₃	Stibine	sbh3
94	O^-	Oxygen atom anion	o-
95	Cr	Chromium atom	cr
96	Te	Tellurium atom	te
97	Te⁺	Tellurium atom cation	te+
98	TeH	Telluryl radical	teh
99	H₂S^-	Hydrogen sulfide anion	h2s-
100	H₂Te	Hydrogen Telluride	h2te
101	Mn	Manganese atom	mn
102	I	Iodine atom	iodine
103	I^-	Iodine atom anion	iodine-
104	I⁺	Iodine atom cation	iodine+
105	HI	Hydrogen iodide	hi
106	HI⁺	Hydrogen iodide cation	hi+
107	H₂F⁺	dihydrogen fluoride cation	h2f+
108	H₂I⁺	Iodonium	h2i+
109	Ne^-	Neon atom anion	ne-
110	Ar^-	Argon atom anion	ar-
111	Ar⁺	Argon atom cation	ar+
112	Fe	Iron atom	fe
113	Xe	Xenon atom	xe
114	NeH	neon hydrogen	neh
115	NeH⁺	neon hydrogen cation	neh+
116	XeH⁺	Xenon, protonated	xeh+
117	Co	Cobalt atom	cobalt
118	Ni	Nickel atom	ni
119	Li₂^-	lithium diatomic anion	li2-
120	Li₂⁺	lithium diatomic cation	li2+
121	NaLi^-	lithium sodium anion	lina-
122	NaLi⁺	lithium sodium cation	lina+
123	LiK	Lithium Potassium	lik
124	NaK	Sodium Potassium	nak
125	NaK⁺	Sodium Potassium diatomic cation	nak+
126	K₂	Potassium diatomic	k2
127	Cu₂	Copper diatomic	cu2
128	LiBe	Lithium Beryllium	libe
129	LiMg	Lithium magnesium	limg
130	NaBe	Sodium Beryllium	nabe
131	NaMg	Sodium Magnesium	namg
132	Be₂	Beryllium diatomic	be2
133	Be₂^-	Beryllium diatomic anion	be2-
134	Be₂⁺	Beryllium diatomic cation	be2+
135	Mg₂^-	magnesium diatomic anion	mg2-
136	Mg₂⁺	magnesium diatomic cation	mg2+
137	Ca₂	Calcium diatomic	ca2
138	LiB	Lithium boride	lib
139	BeB	Beryllium monoboride	beb
140	B₂	Boron diatomic	b2
141	B₂^-	Boron diatomic anion	b2-
142	B₂⁺	Boron diatomic cation	b2+
143	Al₂^-	aluminum diatomic anion	al2-
144	Al₂⁺	aluminum diatomic cation	al2+
145	Ga₂	Gallium diatomic	ga2
146	LiBH₄	Lithium borohydride	libh4
147	Al₂H₆	dialane	al2h6
148	Ga₂H₆	digallane	ga2h6
149	LiC	Lithium Carbide	lic
150	BeC	Beryllium Carbide	bec
151	CaC	Calcium monocarbide	cac
152	BC	boron monocarbide	bc
153	BC^-	boron monocarbide anion	bc-
154	BC⁺	boron monocarbide cation	bc+
155	C₂^-	carbon diatomic anion	c2-
156	C₂⁺	carbon diatomic cation	c2+
157	SiC	silicon monocarbide	sic
158	SiC^-	silicon monocarbide anion	sic-
159	SiC⁺	silicon monocarbide cation	sic+
160	Si₂^-	silcon diatomic anion	si2-
161	Si₂⁺	silcon diatomic cation	si2+
162	Ge₂	Germanium diatomic	ge2
163	C₂H⁺	Ethynyl cation	c2h+
164	ZnCH₂	Zinc methylene	znch2
165	CCH₂	vinylidene	vinylidene
166	CuCH₃	monomethyl copper	cuch3
167	ZnCH₃	Zinc monomethyl	znch3
168	C₂H₄^-	Ethylene anion	c2h4-
169	CH₃CH	methylmethylene	ch3ch
170	CH₂SiH₂	silaethylene	ch2sih2
171	C₂H₅^-	Ethyl anion	c2h5-
172	C₂H₅⁺	Ethyl cation	c2h5+
173	C₂H₆⁺	ethane cation	c2h6+
174	GeH₃CH₃	methyl germane	geh3ch3
175	C₂H₇⁺	Ethane, protonated	c2h7+
176	LiN⁺	Lithium Nitride cation	lin+
177	BeN	Beryllium mononitride	ben
178	BeN^-	Beryllium mononitride anion	ben-
179	BeN⁺	Beryllium mononitride cation	ben+
180	BN^-	boron nitride anion	bn-
181	AlN^-	aluminum mononitride anion	aln-
182	AlN⁺	aluminum mononitride cation	aln+
183	AlP	Aluminum monophosphide	alp
184	GaN	Gallium mononitride	gan
185	BN	boron nitride	bn
186	BN⁺	boron nitride cation	bn+
187	AlN	Aluminum nitride	aln
188	CN^-	cyanide anion	cn-
189	CN⁺	Cyano cation	cn+
190	CP^-	carbon monophosphide anion	cp-
191	CP⁺	carbon monophosphide cation	cp+
192	SiN^-	silicon mononitride anion	sin-
193	SiN⁺	silicon mononitride cation	sin+
194	SiP^-	Silicon monophosphide anion	sip-
195	SiP⁺	Silicon monophosphide cation	sip+
196	TiN	Titanium mononitride	tin
197	N₂⁺	diatomic nitrogen cation	n2+
198	PN^-	phosphorus nitride anion	pn-
199	PN⁺	phosphorus nitride cation	pn+
200	P₂^-	phosphorus diatomic anion	p2-
201	P₂⁺	phosphorus diatomic cation	p2+
202	AsN	Arsenic mononitride	asn
203	AsP	Arsenic monophosphide	asp
204	SbN	Antimony nitride	sbn
205	As₂	Arsenic diatomic	as2
206	HNB	hydrogen nitrogen boron	hnb
207	HNC	hydrogen isocyanide	hnc
208	HCN^-	Hydrogen cyanide anion	hcn-
209	NNH	Dinitrogen monohydride	nnh
210	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
211	CNH₂	Aminomethylidyne radical	cnh2
212	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
213	H₂CN	Dihydrogen cyanide radical	h2cn
214	H₂CN⁺	hydrocyanonium cation	h2cn+
215	HCNH	methyleneazane	hcnh
216	HCNH⁺	N-protonated HCN	hcnh+
217	N₂H₂	(Z)-Diazene	n2h2z
218	CH₂PH	Phosphaethene	ch3p
219	N₂H₄⁺	hydrazine cation	n2h4+
220	CH₃NH₂⁺	methyl amine cation	ch3nh2+
221	CH₃NH₃⁺	protonated methylamine	ch3nh3+
222	NH₃NH₃	Ammonia Dimer	nh3nh3
223	LiO^-	lithium oxide anion	lio-
224	LiO⁺	lithium oxide cation	lio+
225	LiS	Lithium monosulfide	lis
226	LiS⁺	Lithium sulfide cation	lis+
227	NaO^-	sodium oxide anion	nao-
228	NaO⁺	sodium oxide cation	nao+
229	KO	Potassium monoxide	ko
230	KO⁺	Potassium monoxide cation	ko+
231	NaS	Sodium sulfide	nas
232	CuO	Copper Monoxide	cuo
233	BeO^-	Beryllium monoxide anion	beo-
234	BeO⁺	Beryllium monoxide cation	beo+
235	MgO^-	magnesium oxide anion	mgo-
236	MgO⁺	magnesium oxide cation	mgo+
237	CaO	Calcium monoxide	cao
238	MgS^-	magnesium sulfide anion	mgs-
239	MgS⁺	magnesium sulfide cation	mgs+
240	CaS	Calcium sulfide	cas
241	ZnO	zinc monoxide	zno
242	ZnS	Zinc sulfide	zns
243	BeS^-	Beryllium monosulfide anion	bes-
244	BeS⁺	Beryllium monosulfide cation	bes+
245	BO^-	boron monoxide anion	bo-
246	AlO^-	Aluminum monoxide anion	alo-
247	AlO⁺	aluminum monoxide cation	alo+
248	BS^-	boron monosulfide anion	bs-
249	BS⁺	boron monosulfide cation	bs+
250	AlS^-	aluminum monosulfide anion	als-
251	AlS⁺	aluminum monosulfide cation	als+
252	ScO	Scandium monoxide	sco
253	BO⁺	boron monoxide cation	bo+
254	CS^-	carbon monosulfide anion	cs-
255	CS⁺	carbon monosulfide cation	cs+
256	SiO^-	silicon monoxide anion	sio-
257	SiO⁺	silicon monoxide cation	sio+
258	SiS^-	silicon monosulfide anion	sis-
259	SiS⁺	silicon monosulfide cation	sis+
260	TiO	Titanium monoxide	tio
261	CSe^-	Carbon monoselenide anion	cse-
262	CSe⁺	Carbon monoselenide cation	cse+
263	NS^-	nitrogen sulfide anion	ns-
264	NS⁺	nitrogen sulfide cation	ns+
265	PO^-	phosphorus monoxide anion	po-
266	PO⁺	phosphorus monoxide cation	po+
267	PS^-	phosphorus monosulfide anion	ps-
268	PS⁺	phosphorus monosulfide cation	ps+
269	VO	Vanadium monoxide	vo
270	AsO	Arsenic monoxide	aso
271	O₂⁺	diatomic oxygen cation	o2+
272	SO^-	sulfur monoxide anion	so-
273	S₂^-	sulfur diatomic anion	s2-
274	S₂⁺	sulfur diatomic cation	s2+
275	SeO^-	selenium monoxide anion	seo-
276	SeO⁺	selenium monoxide cation	seo+
277	SeS^-	selenium monosulfide anion	ses-
278	SeS⁺	selenium monosulfide cation	ses+
279	TeO	Tellurium monoxide	teo
280	Se₂^-	selenium diatomic anion	se2-
281	Se₂⁺	selenium diatomic cation	se2+
282	Te₂	Tellurium diatomic	te2
283	KOH	Potassium hydroxide	koh
284	CaOH	Calcium monohydroxide	caoh
285	HCS	Thioformyl radical	hcs
286	HCS^-	Thioformyl anion	hcs-
287	HCS⁺	Thioformyl cation	hcs+
288	HNO^-	Nitrosyl hydride anion	hno-
289	HNS	Sulfur imide	hns
290	HNS^-	Sulfur imide anion	hns-
291	HO₂^-	Hydroperoxy anion	ho2-
292	HS₂	Thiosulfeno radical	hs2
293	HOCH	hydroxycarbene	hoch
294	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
295	NH₃O	Ammonia Oxide	nh3o
296	H₂POH	Phosphinous acid	h2poh
297	H₃PO	Phosphine oxide	h3po
298	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
299	CH₃OH^-	Methyl alcohol anion	ch3oh-
300	CH₃SeH	Methane selenol	ch3seh
301	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
302	H₂ONH₃	Water Ammonia Dimer	h2onh3
303	LiCl^-	lithium chloride anion	licl-
304	LiCl⁺	lithium chloride cation	licl+
305	NaF^-	sodium fluoride anion	naf-
306	KF	Potassium Fluoride	kf
307	NaCl^-	sodium chloride anion	nacl-
308	NaCl⁺	sodium chloride cation	nacl+
309	KCl	Potassium Chloride	kcl
310	CuF	Copper monofluoride	cuf
311	LiBr^-	lithium bromide anion	libr-
312	LiBr⁺	lithium bromide cation	libr+
313	CuCl	Copper monochloride	cucl
314	NaBr	Sodium Bromide	nabr
315	NaBr^-	sodium bromide anion	nabr-
316	NaBr⁺	sodium bromide cation	nabr+
317	KBr	Potassium Bromide	kbr
318	LiI	Lithium Iodide	lii
319	NaI	Sodium Iodide	nai
320	KI	Potassium Iodide	ki
321	LiF^-	lithium fluoride anion	lif-
322	BeF^-	Beryllium monofluoride anion	bef-
323	BeF⁺	Beryllium monofluoride cation	bef+
324	MgF^-	magnesium fluoride anion	mgf-
325	MgF⁺	magnesium fluoride cation	mgf+
326	CaF	Calcium monofluoride	caf
327	MgCl^-	magnesium monochloride anion	mgcl-
328	MgCl⁺	magnesium monochloride cation	mgcl+
329	CaCl	calcium monochloride	cacl
330	ZnF^-	Zinc monofluoride anion	znf-
331	ZnF⁺	Zinc monofluoride cation	znf+
332	ZnCl	Zinc monochloride	zncl
333	CaBr	Calcium monobromide	cabr
334	BeCl^-	beryllium monochloride anion	becl-
335	BeCl⁺	beryllium monochloride cation	becl+
336	BF^-	Boron monofluoride anion	bf-
337	BF⁺	Boron monofluoride cation	bf+
338	AlF^-	Aluminum monofluoride anion	alf-
339	AlF⁺	Aluminum monofluoride cation	alf+
340	BCl^-	boron monochloride anion	bcl-
341	BCl⁺	boron monochloride cation	bcl+
342	AlCl	Aluminum monochloride	alcl
343	AlCl^-	aluminum monochloride anion	alcl-
344	AlCl⁺	aluminum monochloride cation	alcl+
345	ScF	Scandium monofluoride	scf
346	BBr	Boron monobromide	bbr
347	AlI	Aluminum monoiodide	ali
348	CF^-	carbon monofluoride anion	cf-
349	CF⁺	carbon monofluoride cation	cf+
350	CCl^-	carbon monochloride anion	ccl-
351	CCl⁺	carbon monochloride cation	ccl+
352	SiF^-	silicon monofluoride anion	sif-
353	SiCl^-	silicon monochloride anion	sicl-
354	SiCl⁺	silicon monochloride cation	sicl+
355	NF^-	nitrogen monofluorine anion	nf-
356	NF⁺	nitrogen monofluoirde cation	nf+
357	NCl^-	nitrogen monochloride anion	ncl-
358	NCl⁺	nitrogen monochloride cation	ncl+
359	PF^-	phosphorus monofluoride anion	pf-
360	PF⁺	phosphorus monofluoride cation	pf+
361	PCl^-	phosphorus monochloride anion	pcl-
362	PCl⁺	phosphorus monochloride cation	pcl+
363	AsF	Arsenic monofluoride	asf
364	NBr	nitrogen monobromide	nbr
365	SbF	Antimony monofluoride	sbf
366	SbCl	Antimony monochloride	sbcl
367	FO^-	flourine oxide anion	fo-
368	FO⁺	fluorine monoxide cation	fo+
369	ClO^-	chlorine monoxide anion	clo-
370	SF^-	sulfur monofluoride anion	sf-
371	SCl^-	sulfur monochloride anion	scl-
372	BrO^-	Bromine monoxide anion	bro-
373	SeF	Selenium monofluoride	sef
374	IO	Iodine monoxide	io
375	ClF^-	clorine monofluoride anion	clf-
376	Cl₂^-	chlorine diatomic anion	cl2-
377	BrF^-	bromine fluoride anion	brf-
378	BrF⁺	bromine fluoride cation	brf+
379	BrCl^-	bromine chloride anion	brcl-
380	BrCl⁺	bromine chloride cation	brcl+
381	IF	Iodine monofluoride	if
382	ICl	Iodine monochloride	icl
383	IBr	Iodine monobromide	ibr
384	I₂	Iodine diatomic	i2
385	I₂⁺	Iodine diatomic cation	i2+
386	HCCl	Chloromethylene	hccl
387	CHBr	bromomethylene	chbr
388	HOBr	Hypobromous acid	hobr
389	HOBr⁺	Hypobromous acid cation	hobr+
390	HOI	Hypoiodous acid	hoi
391	FHF	Hydrogen difluoride	fhf
392	FHF^-	Hydrogen difluoride anion	fhf-
393	NH₂F	monofluoroamine	nh2f
394	H₂F₂	Hydrogen fluoride dimer	h2f2
395	CD₃F	methylfluoride-d3	cd3f
396	CD₃Cl	methyl chloride d3	cd3cl
397	CH₃I	methyl iodide	ch3i
398	SiH₃I	Silyl Iodide	sih3i
399	Ne₂	Neon diatomic	ne2
400	Ne₂⁺	Neon diatomic cation	ne2+
401	Li₃	Lithium trimer	li3
402	Li₃⁺	Lithium trimer cation	li3+
403	C₃⁺	carbon trimer cation	c3+
404	C₃H₃	cyclopropenyl radical	cpr
405	C₃H₃^-	Propargyl anion	c3h3-
406	C₃H₃⁺	cyclopropenyl cation	cpr+
407	C₃H₃⁺	Propargyl cation	c3h3+
408	C₃H₅⁺	Allyl cation	allyl+
409	CH₃CHCH	1-propenyl radical	ch3chch
410	Zn(CH₃)₂	dimethyl zinc	dmz
411	SiH₂(CH₃)₂	dimethylsilane	dms
412	NaCN	Sodium Cyanide	nacn
413	KCN	Potassium cyanide	kcn
414	CuCN	Copper cyanide	cucn
415	CN₂	3H-Diazirin-3-ylidene	cn2
416	NCN	Cyanoimidogen	ncn
417	N₃^-	azide anion	n3-
418	HCCN	cyanomethylene	hccn
419	HCNN	diazomethyl radical	hcnn
420	CH₂N₂	diazirine	ch2n2
421	CH₂NN	diazomethane	ch2nn
422	NH₂CN	cyanamide	cyanamide
423	CH₃CN⁺	Acetonitrile cation	ch3cn+
424	CH₃NC	methyl isocyanide	ch3nc
425	CH₂CHNH	vinylazine	ch2chnh
426	CH₃CHN	methylmethaniminyl radical	ch3chn
427	NHCHNH₂	aminomethanimine	cn2h4
428	CH₂CHNH₂	aminoethene	aminoethene
429	CH₂NCH₃	N-methylmethanimine	nmm
430	CH₃CHNH	ethanimine	ethanimine
431	NH₂BHNH₂	diaminoborane	nh2bhnh2
432	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
433	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
434	Li₂O⁺	dilithium oxide cation	li2o+
435	Li₂S	dilithium sulfide	li2s
436	CCO	Dicarbon monoxide	cco
437	CNO^-	fulminate	cno-
438	NCO^-	cyanate	nco-
439	SCN	thiocyanato radical	scn
440	SCN^-	thiocyanide anion	scn-
441	BO₂^-	Boron dioxide anion	bo2-
442	BO₂⁺	Boron dioxide cation	bo2+
443	N₂O⁺	Nitrous oxide cation	n2o+
444	NNS	Nitrogen sulfide	nns
445	PPO	Phosphorus oxide phosphide	ppo
446	CO₂^-	Carbon dioxide anion	co2-
447	CO₂⁺	Carbon dioxide cation	co2+
448	OCS⁺	Carbonyl sulfide cation	cos+
449	CS₂^-	Carbon disulfide anion	cs2-
450	CS₂⁺	Carbon disulfide cation	cs2+
451	TiO₂	Titanium dioxide	tio2
452	SiS₂	Silicon disulfide	sis2
453	GeS₂	Germanium disulfide	ges2
454	CSe₂	Carbon diselenide	cse2
455	SCTe	Carbon sulfide Telluride	scte
456	NO₂^-	Nitrogen dioxide anion	no2-
457	PO₂^-	Phosphorus dioxide anion	po2-
458	PO₂⁺	Phosphorus dioxide cation	po2+
459	AsO₂	Aresenic dioxide	aso2
460	O₃^-	Ozone anion	o3-
461	O₃⁺	Ozone cation	o3+
462	SO₂^-	Sulfur dioxide anion	so2-
463	SO₂⁺	Sulfur dioxide cation	so2+
464	S₃^-	Sulfur trimer anion	s3-
465	S₃⁺	Sulfur trimer cation	s3+
466	TeO₂	Tellurium Dioxide	teo2
467	CS₂H⁺	Carbon disulfide, protonated	cs2h+
468	HOCN	cyanic acid	hocn
469	HCO₂^-	formate anion	hco2-
470	HNNO	nitrosoazane	hnno
471	HCOO	formate neutral radical	hcoo
472	HOCO⁺	Hydrocarboxyl cation	hoco+
473	HNO₂⁺	nitrous acid cation	hno2+
474	CH₂CO⁺	Ketene cation	ch2co+
475	HCCOH	ethynol	hccoh
476	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
477	CH₂O₂	Dioxirane	diox
478	H₂O₃	Hydrogen trioxide	h2o3
479	HSSSH	trisulfane	hsssh
480	NaOCH₃	Sodium methoxide	naoch3
481	CH₂CHO	Vinyloxy radical	ch2cho
482	CH₃CO^-	Acetyl anion	ch3co-
483	CH₃CO⁺	acetyl cation	ch3co+
484	CH₂OOH	CH2OOH radical	ch2ooh
485	CH₃OO	methylperoxy radical	ch3oo
486	CH₃OO^-	methylperoxy anion	ch3oo-
487	CH₃OO⁺	methylperoxy cation	ch3oo+
488	CH₂CHOH	ethenol	ch2choh
489	H₂CONH₂⁺	protonated formamide	h2conh2+
490	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
491	CH₂(OH)₂	methanediol	ch2o2h2
492	H₂OH₂CO	water formaldehyde dimer	h2oh2co
493	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
494	CH₃OCH₂	methoxymethyl radical	ch3och2
495	CH₃OHH₂O	methanol water dimer	ch3ohh2o
496	H₂OCH₃OH	water methanol dimer	h2och3oh
497	ZnF₂	Zinc difluoride	znf2
498	FCN	Cyanogen fluoride	fcn
499	ICN	Cyanogen iodide	icn
500	BeF₂	Beryllium fluoride	bef2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

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+

Zinc atom

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

CaH₂

Calcium Hydride

cah2

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

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

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-

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 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 cation

nh3+

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂S^-

Hydrogen sulfide anion

h2s-

100

H₂Te

Hydrogen Telluride

h2te

101

Manganese atom

102

Iodine atom

iodine

103

I^-

Iodine atom anion

iodine-

104

I⁺

Iodine atom cation

iodine+

105

Hydrogen iodide

106

HI⁺

Hydrogen iodide cation

hi+

107

H₂F⁺

dihydrogen fluoride cation

h2f+

108

H₂I⁺

Iodonium

h2i+

109

Ne^-

Neon atom anion

ne-

110

Ar^-

Argon atom anion

ar-

111

Ar⁺

Argon atom cation

ar+

112

Iron atom

113

Xenon atom

114

NeH

neon hydrogen

neh

115

NeH⁺

neon hydrogen cation

neh+

116

XeH⁺

Xenon, protonated

xeh+

117

Cobalt atom

cobalt

118

Nickel atom

119

Li₂^-

lithium diatomic anion

li2-

120

Li₂⁺

lithium diatomic cation

li2+

121

NaLi^-

lithium sodium anion

lina-

122

NaLi⁺

lithium sodium cation

lina+

123

LiK

Lithium Potassium

lik

124

NaK

Sodium Potassium

nak

125

NaK⁺

Sodium Potassium diatomic cation

nak+

126

K₂

Potassium diatomic

127

Cu₂

Copper diatomic

cu2

128

LiBe

Lithium Beryllium

libe

129

LiMg

Lithium magnesium

limg

130

NaBe

Sodium Beryllium

nabe

131

NaMg

Sodium Magnesium

namg

132

Be₂

Beryllium diatomic

be2

133

Be₂^-

Beryllium diatomic anion

be2-

134

Be₂⁺

Beryllium diatomic cation

be2+

135

Mg₂^-

magnesium diatomic anion

mg2-

136

Mg₂⁺

magnesium diatomic cation

mg2+

137

Ca₂

Calcium diatomic

ca2

138

LiB

Lithium boride

lib

139

BeB

Beryllium monoboride

beb

140

B₂

Boron diatomic

141

B₂^-

Boron diatomic anion

b2-

142

B₂⁺

Boron diatomic cation

b2+

143

Al₂^-

aluminum diatomic anion

al2-

144

Al₂⁺

aluminum diatomic cation

al2+

145

Ga₂

Gallium diatomic

ga2

146

LiBH₄

Lithium borohydride

libh4

147

Al₂H₆

dialane

al2h6

148

Ga₂H₆

digallane

ga2h6

149

LiC

Lithium Carbide

lic

150

BeC

Beryllium Carbide

bec

151

CaC

Calcium monocarbide

cac

152

boron monocarbide

153

BC^-

boron monocarbide anion

bc-

154

BC⁺

boron monocarbide cation

bc+

155

C₂^-

carbon diatomic anion

c2-

156

C₂⁺

carbon diatomic cation

c2+

157

SiC

silicon monocarbide

sic

158

SiC^-

silicon monocarbide anion

sic-

159

SiC⁺

silicon monocarbide cation

sic+

160

Si₂^-

silcon diatomic anion

si2-

161

Si₂⁺

silcon diatomic cation

si2+

162

Ge₂

Germanium diatomic

ge2

163

C₂H⁺

Ethynyl cation

c2h+

164

ZnCH₂

Zinc methylene

znch2

165

CCH₂

vinylidene

166

CuCH₃

monomethyl copper

cuch3

167

ZnCH₃

Zinc monomethyl

znch3

168

C₂H₄^-

Ethylene anion

c2h4-

169

CH₃CH

methylmethylene

ch3ch

170

CH₂SiH₂

silaethylene

ch2sih2

171

C₂H₅^-

Ethyl anion

c2h5-

172

C₂H₅⁺

Ethyl cation

c2h5+

173

C₂H₆⁺

ethane cation

c2h6+

174

GeH₃CH₃

methyl germane

geh3ch3

175

C₂H₇⁺

Ethane, protonated

c2h7+

176

LiN⁺

Lithium Nitride cation

lin+

177

BeN

Beryllium mononitride

ben

178

BeN^-

Beryllium mononitride anion

ben-

179

BeN⁺

Beryllium mononitride cation

ben+

180

BN^-

boron nitride anion

bn-

181

AlN^-

aluminum mononitride anion

aln-

182

AlN⁺

aluminum mononitride cation

aln+

183

AlP

Aluminum monophosphide

alp

184

GaN

Gallium mononitride

gan

185

boron nitride

186

BN⁺

boron nitride cation

bn+

187

AlN

Aluminum nitride

aln

188

CN^-

cyanide anion

cn-

189

CN⁺

Cyano cation

cn+

190

CP^-

carbon monophosphide anion

cp-

191

CP⁺

carbon monophosphide cation

cp+

192

SiN^-

silicon mononitride anion

sin-

193

SiN⁺

silicon mononitride cation

sin+

194

SiP^-

Silicon monophosphide anion

sip-

195

SiP⁺

Silicon monophosphide cation

sip+

196

TiN

Titanium mononitride

tin

197

N₂⁺

diatomic nitrogen cation

n2+

198

PN^-

phosphorus nitride anion

pn-

199

PN⁺

phosphorus nitride cation

pn+

200

P₂^-

phosphorus diatomic anion

p2-

201

P₂⁺

phosphorus diatomic cation

p2+

202

AsN

Arsenic mononitride

asn

203

AsP

Arsenic monophosphide

asp

204

SbN

Antimony nitride

sbn

205

As₂

Arsenic diatomic

as2

206

HNB

hydrogen nitrogen boron

hnb

207

HNC

hydrogen isocyanide

hnc

208

HCN^-

Hydrogen cyanide anion

hcn-

209

NNH

Dinitrogen monohydride

nnh

210

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

211

CNH₂

Aminomethylidyne radical

cnh2

212

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

213

H₂CN

Dihydrogen cyanide radical

h2cn

214

H₂CN⁺

hydrocyanonium cation

h2cn+

215

HCNH

methyleneazane

hcnh

216

HCNH⁺

N-protonated HCN

hcnh+

217

N₂H₂

(Z)-Diazene

n2h2z

218

CH₂PH

Phosphaethene

ch3p

219

N₂H₄⁺

hydrazine cation

n2h4+

220

CH₃NH₂⁺

methyl amine cation

ch3nh2+

221

CH₃NH₃⁺

protonated methylamine

ch3nh3+

222

NH₃NH₃

Ammonia Dimer

nh3nh3

223

LiO^-

lithium oxide anion

lio-

224

LiO⁺

lithium oxide cation

lio+

225

LiS

Lithium monosulfide

lis

226

LiS⁺

Lithium sulfide cation

lis+

227

NaO^-

sodium oxide anion

nao-

228

NaO⁺

sodium oxide cation

nao+

229

Potassium monoxide

230

KO⁺

Potassium monoxide cation

ko+

231

NaS

Sodium sulfide

nas

232

CuO

Copper Monoxide

cuo

233

BeO^-

Beryllium monoxide anion

beo-

234

BeO⁺

Beryllium monoxide cation

beo+

235

MgO^-

magnesium oxide anion

mgo-

236

MgO⁺

magnesium oxide cation

mgo+

237

CaO

Calcium monoxide

cao

238

MgS^-

magnesium sulfide anion

mgs-

239

MgS⁺

magnesium sulfide cation

mgs+

240

CaS

Calcium sulfide

cas

241

ZnO

zinc monoxide

zno

242

ZnS

Zinc sulfide

zns

243

BeS^-

Beryllium monosulfide anion

bes-

244

BeS⁺

Beryllium monosulfide cation

bes+

245

BO^-

boron monoxide anion

bo-

246

AlO^-

Aluminum monoxide anion

alo-

247

AlO⁺

aluminum monoxide cation

alo+

248

BS^-

boron monosulfide anion

bs-

249

BS⁺

boron monosulfide cation

bs+

250

AlS^-

aluminum monosulfide anion

als-

251

AlS⁺

aluminum monosulfide cation

als+

252

ScO

Scandium monoxide

sco

253

BO⁺

boron monoxide cation

bo+

254

CS^-

carbon monosulfide anion

cs-

255

CS⁺

carbon monosulfide cation

cs+

256

SiO^-

silicon monoxide anion

sio-

257

SiO⁺

silicon monoxide cation

sio+

258

SiS^-

silicon monosulfide anion

sis-

259

SiS⁺

silicon monosulfide cation

sis+

260

TiO

Titanium monoxide

tio

261

CSe^-

Carbon monoselenide anion

cse-

262

CSe⁺

Carbon monoselenide cation

cse+

263

NS^-

nitrogen sulfide anion

ns-

264

NS⁺

nitrogen sulfide cation

ns+

265

PO^-

phosphorus monoxide anion

po-

266

PO⁺

phosphorus monoxide cation

po+

267

PS^-

phosphorus monosulfide anion

ps-

268

PS⁺

phosphorus monosulfide cation

ps+

269

Vanadium monoxide

270

AsO

Arsenic monoxide

aso

271

O₂⁺

diatomic oxygen cation

o2+

272

SO^-

sulfur monoxide anion

so-

273

S₂^-

sulfur diatomic anion

s2-

274

S₂⁺

sulfur diatomic cation

s2+

275

SeO^-

selenium monoxide anion

seo-

276

SeO⁺

selenium monoxide cation

seo+

277

SeS^-

selenium monosulfide anion

ses-

278

SeS⁺

selenium monosulfide cation

ses+

279

TeO

Tellurium monoxide

teo

280

Se₂^-

selenium diatomic anion

se2-

281

Se₂⁺

selenium diatomic cation

se2+

282

Te₂

Tellurium diatomic

te2

283

KOH

Potassium hydroxide

koh

284

CaOH

Calcium monohydroxide

caoh

285

HCS

Thioformyl radical

hcs

286

HCS^-

Thioformyl anion

hcs-

287

HCS⁺

Thioformyl cation

hcs+

288

HNO^-

Nitrosyl hydride anion

hno-

289

HNS

Sulfur imide

hns

290

HNS^-

Sulfur imide anion

hns-

291

HO₂^-

Hydroperoxy anion

ho2-

292

HS₂

Thiosulfeno radical

hs2

293

HOCH

hydroxycarbene

hoch

294

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

295

NH₃O

Ammonia Oxide

nh3o

296

H₂POH

Phosphinous acid

h2poh

297

H₃PO

Phosphine oxide

h3po

298

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

299

CH₃OH^-

Methyl alcohol anion

ch3oh-

300

CH₃SeH

Methane selenol

ch3seh

301

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

302

H₂ONH₃

Water Ammonia Dimer

h2onh3

303

LiCl^-

lithium chloride anion

licl-

304

LiCl⁺

lithium chloride cation

licl+

305

NaF^-

sodium fluoride anion

naf-

306

Potassium Fluoride

307

NaCl^-

sodium chloride anion

nacl-

308

NaCl⁺

sodium chloride cation

nacl+

309

KCl

Potassium Chloride

kcl

310

CuF

Copper monofluoride

cuf

311

LiBr^-

lithium bromide anion

libr-

312

LiBr⁺

lithium bromide cation

libr+

313

CuCl

Copper monochloride

cucl

314

NaBr

Sodium Bromide

nabr

315

NaBr^-

sodium bromide anion

nabr-

316

NaBr⁺

sodium bromide cation

nabr+

317

KBr

Potassium Bromide

kbr

318

LiI

Lithium Iodide

lii

319

NaI

Sodium Iodide

nai

320

Potassium Iodide

321

LiF^-

lithium fluoride anion

lif-

322

BeF^-

Beryllium monofluoride anion

bef-

323

BeF⁺

Beryllium monofluoride cation

bef+

324

MgF^-

magnesium fluoride anion

mgf-

325

MgF⁺

magnesium fluoride cation

mgf+

326

CaF

Calcium monofluoride

caf

327

MgCl^-

magnesium monochloride anion

mgcl-

328

MgCl⁺

magnesium monochloride cation

mgcl+

329

CaCl

calcium monochloride

cacl

330

ZnF^-

Zinc monofluoride anion

znf-

331

ZnF⁺

Zinc monofluoride cation

znf+

332

ZnCl

Zinc monochloride

zncl

333

CaBr

Calcium monobromide

cabr

334

BeCl^-

beryllium monochloride anion

becl-

335

BeCl⁺

beryllium monochloride cation

becl+

336

BF^-

Boron monofluoride anion

bf-

337

BF⁺

Boron monofluoride cation

bf+

338

AlF^-

Aluminum monofluoride anion

alf-

339

AlF⁺

Aluminum monofluoride cation

alf+

340

BCl^-

boron monochloride anion

bcl-

341

BCl⁺

boron monochloride cation

bcl+

342

AlCl

Aluminum monochloride

alcl

343

AlCl^-

aluminum monochloride anion

alcl-

344

AlCl⁺

aluminum monochloride cation

alcl+

345

ScF

Scandium monofluoride

scf

346

BBr

Boron monobromide

bbr

347

AlI

Aluminum monoiodide

ali

348

CF^-

carbon monofluoride anion

cf-

349

CF⁺

carbon monofluoride cation

cf+

350

CCl^-

carbon monochloride anion

ccl-

351

CCl⁺

carbon monochloride cation

ccl+

352

SiF^-

silicon monofluoride anion

sif-

353

SiCl^-

silicon monochloride anion

sicl-

354

SiCl⁺

silicon monochloride cation

sicl+

355

NF^-

nitrogen monofluorine anion

nf-

356

NF⁺

nitrogen monofluoirde cation

nf+

357

NCl^-

nitrogen monochloride anion

ncl-

358

NCl⁺

nitrogen monochloride cation

ncl+

359

PF^-

phosphorus monofluoride anion

pf-

360

PF⁺

phosphorus monofluoride cation

pf+

361

PCl^-

phosphorus monochloride anion

pcl-

362

PCl⁺

phosphorus monochloride cation

pcl+

363

AsF

Arsenic monofluoride

asf

364

NBr

nitrogen monobromide

nbr

365

SbF

Antimony monofluoride

sbf

366

SbCl

Antimony monochloride

sbcl

367

FO^-

flourine oxide anion

fo-

368

FO⁺

fluorine monoxide cation

fo+

369

ClO^-

chlorine monoxide anion

clo-

370

SF^-

sulfur monofluoride anion

sf-

371

SCl^-

sulfur monochloride anion

scl-

372

BrO^-

Bromine monoxide anion

bro-

373

SeF

Selenium monofluoride

sef

374

Iodine monoxide

375

ClF^-

clorine monofluoride anion

clf-

376

Cl₂^-

chlorine diatomic anion

cl2-

377

BrF^-

bromine fluoride anion

brf-

378

BrF⁺

bromine fluoride cation

brf+

379

BrCl^-

bromine chloride anion

brcl-

380

BrCl⁺

bromine chloride cation

brcl+

381

Iodine monofluoride

382

ICl

Iodine monochloride

icl

383

IBr

Iodine monobromide

ibr

384

I₂

Iodine diatomic

385

I₂⁺

Iodine diatomic cation

i2+

386

HCCl

Chloromethylene

hccl

387

CHBr

bromomethylene

chbr

388

HOBr

Hypobromous acid

hobr

389

HOBr⁺

Hypobromous acid cation

hobr+

390

HOI

Hypoiodous acid

hoi

391

FHF

Hydrogen difluoride

fhf

392

FHF^-

Hydrogen difluoride anion

fhf-

393

NH₂F

monofluoroamine

nh2f

394

H₂F₂

Hydrogen fluoride dimer

h2f2

395

CD₃F

methylfluoride-d3

cd3f

396

CD₃Cl

methyl chloride d3

cd3cl

397

CH₃I

methyl iodide

ch3i

398

SiH₃I

Silyl Iodide

sih3i

399

Ne₂

Neon diatomic

ne2

400

Ne₂⁺

Neon diatomic cation

ne2+

401

Li₃

Lithium trimer

li3

402

Li₃⁺

Lithium trimer cation

li3+

403

C₃⁺

carbon trimer cation

c3+

404

C₃H₃

cyclopropenyl radical

cpr

405

C₃H₃^-

Propargyl anion

c3h3-

406

C₃H₃⁺

cyclopropenyl cation

cpr+

407

C₃H₃⁺

Propargyl cation

c3h3+

408

C₃H₅⁺

Allyl cation

allyl+

409

CH₃CHCH

1-propenyl radical

ch3chch

410

Zn(CH₃)₂

dimethyl zinc

dmz

411

SiH₂(CH₃)₂

dimethylsilane

dms

412

NaCN

Sodium Cyanide

nacn

413

KCN

Potassium cyanide

kcn

414

CuCN

Copper cyanide

cucn

415

CN₂

3H-Diazirin-3-ylidene

cn2

416

NCN

Cyanoimidogen

ncn

417

N₃^-

azide anion

n3-

418

HCCN

cyanomethylene

hccn

419

HCNN

diazomethyl radical

hcnn

420

CH₂N₂

diazirine

ch2n2

421

CH₂NN

diazomethane

ch2nn

422

NH₂CN

cyanamide

423

CH₃CN⁺

Acetonitrile cation

ch3cn+

424

CH₃NC

methyl isocyanide

ch3nc

425

CH₂CHNH

vinylazine

ch2chnh

426

CH₃CHN

methylmethaniminyl radical

ch3chn

427

NHCHNH₂

aminomethanimine

cn2h4

428

CH₂CHNH₂

aminoethene

429

CH₂NCH₃

N-methylmethanimine

nmm

430

CH₃CHNH

ethanimine

431

NH₂BHNH₂

diaminoborane

nh2bhnh2

432

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

433

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

434

Li₂O⁺

dilithium oxide cation

li2o+

435

Li₂S

dilithium sulfide

li2s

436

CCO

Dicarbon monoxide

cco

437

CNO^-

fulminate

cno-

438

NCO^-

cyanate

nco-

439

SCN

thiocyanato radical

scn

440

SCN^-

thiocyanide anion

scn-

441

BO₂^-

Boron dioxide anion

bo2-

442

BO₂⁺

Boron dioxide cation

bo2+

443

N₂O⁺

Nitrous oxide cation

n2o+

444

NNS

Nitrogen sulfide

nns

445

PPO

Phosphorus oxide phosphide

ppo

446

CO₂^-

Carbon dioxide anion

co2-

447

CO₂⁺

Carbon dioxide cation

co2+

448

OCS⁺

Carbonyl sulfide cation

cos+

449

CS₂^-

Carbon disulfide anion

cs2-

450

CS₂⁺

Carbon disulfide cation

cs2+

451

TiO₂

Titanium dioxide

tio2

452

SiS₂

Silicon disulfide

sis2

453

GeS₂

Germanium disulfide

ges2

454

CSe₂

Carbon diselenide

cse2

455

SCTe

Carbon sulfide Telluride

scte

456

NO₂^-

Nitrogen dioxide anion

no2-

457

PO₂^-

Phosphorus dioxide anion

po2-

458

PO₂⁺

Phosphorus dioxide cation

po2+

459

AsO₂

Aresenic dioxide

aso2

460

O₃^-

Ozone anion

o3-

461

O₃⁺

Ozone cation

o3+

462

SO₂^-

Sulfur dioxide anion

so2-

463

SO₂⁺

Sulfur dioxide cation

so2+

464

S₃^-

Sulfur trimer anion

s3-

465

S₃⁺

Sulfur trimer cation

s3+

466

TeO₂

Tellurium Dioxide

teo2

467

CS₂H⁺

Carbon disulfide, protonated

cs2h+

468

HOCN

cyanic acid

hocn

469

HCO₂^-

formate anion

hco2-

470

HNNO

nitrosoazane

hnno

471

HCOO

formate neutral radical

hcoo

472

HOCO⁺

Hydrocarboxyl cation

hoco+

473

HNO₂⁺

nitrous acid cation

hno2+

474

CH₂CO⁺

Ketene cation

ch2co+

475

HCCOH

ethynol

hccoh

476

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

477

CH₂O₂

Dioxirane

diox

478

H₂O₃

Hydrogen trioxide

h2o3

479

HSSSH

trisulfane

hsssh

480

NaOCH₃

Sodium methoxide

naoch3

481

CH₂CHO

Vinyloxy radical

ch2cho

482

CH₃CO^-

Acetyl anion

ch3co-

483

CH₃CO⁺

acetyl cation

ch3co+

484

CH₂OOH

CH2OOH radical

ch2ooh

485

CH₃OO

methylperoxy radical

ch3oo

486

CH₃OO^-

methylperoxy anion

ch3oo-

487

CH₃OO⁺

methylperoxy cation

ch3oo+

488

CH₂CHOH

ethenol

ch2choh

489

H₂CONH₂⁺

protonated formamide

h2conh2+

490

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

491

CH₂(OH)₂

methanediol

ch2o2h2

492

H₂OH₂CO

water formaldehyde dimer

h2oh2co

493

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

494

CH₃OCH₂

methoxymethyl radical

ch3och2

495

CH₃OHH₂O

methanol water dimer

ch3ohh2o

496

H₂OCH₃OH

water methanol dimer

h2och3oh

497

ZnF₂

Zinc difluoride

znf2

498

FCN

Cyanogen fluoride

fcn

499

ICN

Cyanogen iodide

icn

500

BeF₂

Beryllium fluoride

bef2

501

MgF₂

Magnesium fluoride

mgf2

502

BeCl₂

Beryllium chloride

becl2

503

CaCl₂

Calcium Chloride

cacl2

504

ZnCl₂

Zinc dichloride

zncl2

505

CaBr₂

Calcium dibromide

cabr2

506

CaF₂

Calcium difluoride

caf2

507

FCO

Carbonyl fluoride

fco

508

FCO⁺

Carbonyl fluoride cation

fco+

509

ClCO

carbonyl monochloride

clco

510

BrNO

Nitrosyl bromide

brno

511

INO

Nitrosyl iodide

ino

512

CF₂^-

Difluoromethylene anion

cf2-

513

CF₂⁺

Difluoromethylene cation

cf2+

514

CCl₂^-

dichloromethylene anion

ccl2-

515

CCl₂⁺

dichloromethylene cation

ccl2+

516

GeF₂

Germanium difluoride

gef2

517

ClOO⁺

chloroperoxy cation

cloo+

518

OClO⁺

Chlorine dioxide cation

oclo+

519

OBrO

Bromine dioxide radical

obro

520

NF₂⁺

Difluoroamino cation

nf2+

521

SF₂^-

sulfur difluoride anion

sf2-

522

SF₂⁺

sulfur difluoride cation

sf2+

523

SCl₂

Sulfur dichloride

scl2

524

BrOCl

Bromine hypochlorite

brocl

525

BrOBr

Bromine oxide

brobr

526

F₃^-

trifluoride anion

f3-

527

Cl₃^-

trichloride anion

cl3-

528

I₃^-

triiodide

i3-

529

HCCF⁺

fluoroacetylene cation

hccf+

530

HCCCl

Chloroacetylene

hcccl

531

HFCO

formyl fluoride

hfco

532

HFCO⁺

formyl fluoride cation

hfco+

533

COHCl

Formyl chloride

cohcl

534

COHBr

Formyl bromide

cohbr

535

HOClO

Chlorous acid

hoclo

536

CH₂FCl

fluorochloromethane

ch2fcl

537

CH₂FI

fluoroiodomethane

ch2fi

538

CH₂ClI

chloroiodomethane

ch2cli

539

CH₂BrI

bromoiodomethane

ch2bri

540

CH₂I₂

Diiodomethane

ch2i2

541

CH₂CHF⁺

fluoroethene cation

ch2chf+

542

C₂H₃Br

vinyl bromide

c2h3br

543

C₂H₃I

Vinyl iodide

c2h3i

544

CH₃OCl

methyl hypochlorite

ch3ocl

545

C₂H₅F

fluoroethane

c2h5f

546

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

547

C₂H₅I

Ethyl iodide

c2h5i

548

KrF₂

Krypton difluoride

krf2

549

XeF₂

Xenon difluoride

xef2

550

B₄H₁₀

Tetraborane(10)

b4h10

551

C₄⁺

Carbon tetramer cation

c4+

552

C₄H₄

cyclobutadiene

cbd

553

CHCCH₂CH₃

1-Butyne

c107006

554

CH₃CHCHCH₂

methylallyl radical

c4h7

555

C₄H₈

methylcyclopropane

mcp

556

B(CH₃)₃

trimethylborane

bme3

557

Al(CH₃)₃

trimethyl aluminum

tma

558

SiH(CH₃)₃

trimethylsilane

trimsi

559

Li₃N

trilithium nitride

li3n

560

C₂N₂⁺

Cyanogen cation

c2n2+

561

HCCCN

Cyanoacetylene

hcccn

562

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

563

CH₅N₃

Guanidine

guanidine

564

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

565

CH₆N₃⁺

guanidinium

ch6n3+

566

C₃H₇N

Azetidine

azet

567

CH₃NHNHCH₃

dimethyl hydrazine

dmh

568

P(CH₃)₃

trimethylphosphine

tmp

569

As(CH₃)₃

trimethyl arsine

tmas

570

Li₂O₂

dilithium dioxide

li2o2

571

K₂O₂

dipotassium dioxide

k2o2

572

CO₃

Carbon trioxide

co3

573

CO₃^--

carbonate

co3--

574

NO₃⁺

nitrogen trioxide cation

no3+

575

SO₃^-

Sulfur trioxide anion

so3-

576

SO₃⁺

Sulfur trioxide cation

so3+

577

SeO₃

selenium trioxide

seo3

578

TeO₃

Tellurium trioxide

teo3

579

HCO₃^-

bicarbonate anion

hco3-

580

HSO₃

Hydroxysulfonyl radical

hso3

581

C₂H₂CO

cyclopropenone

c2h2co

582

HCCCHO

2-propynal

hcccho

583

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

584

H₂CO₃

Carbonic acid

h2co3

585

H₂CS₃

thiocarbonic acid

h2cs3

586

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

587

H₂SO₃

Sulfurous acid

h2so3

588

CH₃COO^-

acetate anion

ch3coo-

589

NH₂COOH

Carbamic acid

nh2cooh

590

H₃BO₃

Boric acid

h3bo3

591

H₃CO₃⁺

carbonic acid, protonated

h3co3+

592

C₃H₄O

2-Propyn-1-ol

c107197

593

C₃H₄O

allenol

c9000071

594

C₃H₄O

Methylketene

c6004440

595

NH₂CONH₂⁺

Urea cation

urea+

596

C₂H₄O₂

1,3-dioxetane

c2h4o2

597

CHOCH₂OH

hydroxy acetaldehyde

haa

598

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

599

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

600

HCOOHH₂O

Formic acid water dimer

hcoohh2o

601

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

602

C₂H₅OO

ethylperoxy radical

c2h5oo

603

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

604

C₃H₆O

2-Propen-1-ol

c107186

605

CH₃COCH₃^-

acetone anion

ch3coch3-

606

CH₃CSCH₃

Thioacetone

ch3csch3

607

CH₃OOCH₃

dimethylperoxide

dmp

608

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

609

HOCH₂CH₂NH₂

monoethanolamine

mea

610

CH₃OC₂H₅

Ethane, methoxy-

etome

611

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

612

Na₂F₂

Sodium Fluoride Dimer

na2f2

613

C₂F₂

difluoroacetylene

c2f2

614

C₂Cl₂

dichloroacetylene

c2cl2

615

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

616

BrONO

Bromine nitrite

brono

617

COFCl

Carbonic chloride fluoride

cofcl

618

Cl₂CS

Thiophosgene

cl2cs

619

COBr₂

Carbonic dibromide

cobr2

620

BF₃^-

Borane, trifluoro- anion

bf3-

621

ScF₃

Scandium trifluoride

ScF3

622

BBr₃

Boron tribromide

bbr3

623

AlBr₃

Aluminum Bromide

albr3

624

ClO₃

Chlorine trioxide

clo3

625

ClO₃^-

chlorate anion

clo3-

626

BrO₃^-

Bromate anion

bro3-

627

CF₃^-

Trifluoromethyl anion

cf3-

628

CF₃⁺

Trifluoromethyl cation

cf3+

629

CCl₃^-

Trichloromethyl anion

ccl3-

630

CCl₃⁺

Trichloromethyl cation

ccl3+

631

SiCl₃

trichlorosilyl radical

sicl3

632

SiCl₃⁺

trichlorosilyl cation

sicl3+

633

FOOF

Perfluoroperoxide

foof

634

F₂SO

Thionyl Fluoride

f2so

635

FSSF

Difluorodisulfane

fssf

636

S₂F₂

Thio-thionyl fluoride

s2f2

637

SOCl₂

thionyl chloride

socl2

638

NF₃^-

Nitrogen trifluoride anion

nf3-

639

NF₃⁺

Nitrogen trifluoride cation

nf3+

640

AsF₃

Arsenic trifluoride

asf3

641

SbF₃

Antimony Trifluoride

sbf3

642

SbCl₃

Antimony Trichloride

sbcl3

643

PBr₃

Phosphorus tribromide

pbr3

644

AsBr₃

Arsenic tribromide

asbr3

645

NI₃

Nitrogen triiodide

ni3

646

PI₃

Phosphorus triiodide

pi3

647

SF₃

Sulfur trifluoride

sf3

648

IF₃

iodone trifluoride

if3

649

CHF₂Cl

difluorochloromethane

chf2cl

650

CHFCl₂

fluorodichloromethane

chfcl2

651

CDCl₃

trichloromethane-d

cdcl3

652

CHF₂I

difluoroiodomethane

chf2i

653

CHFClI

fluorochloroiodomethane

chfcli

654

CHCl₂I

dichloroiodomethane

chcl2i

655

CHClBr₂

Methane, dibromochloro-

chclbr2

656

CHI₃

Iodoform

chi3

657

C₂H₂F₂

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

c2h2f2e

658

C₂H₂F₂

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

c2h2f2z

659

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

660

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

661

CH₂ClCHO

chloroacetaldehyde

ch2clcho

662

CH₂CFCH₃

2-fluoropropene

2fpro

663

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

664

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

665

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

666

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

667

CH₃CH₂CH₂Br

n-propyl bromide

prbr

668

CH₃CHBrCH₃

i-propyl bromide

iprbr

669

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

670

C₅H₅

cyclopentadienyl radical

c5h5

671

C₅H₅^-

cylopentadienyl anion

c5h5-

672

C₅H₇

1,3-pentadienyl radical

pdyl

673

C₅H₇

cyclopentenyl radical

cpyl

674

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

675

C₅H₈

1-pentyne

a1pentyne

676

C₅H₈

Ethenylcyclopropane

c693867

677

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

678

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

679

Si(CH₃)₄

tetramethylsilane

tms

680

CH₂N₄

1H-Tetrazole

1htz

681

C₃H₃N₂

imidazolyl radical

682

C₃H₃N₂^-

imidizolyl anion

im-

683

C₂H₃N₃

1H-1,2,4-Triazole

c288880

684

C₄H₄N

pyrrolide radical

c4h4n

685

C₄H₄N^-

pyrrolide anion

c4h4n-

686

C₄H₅N

2H-pyrrole

pyrrole2

687

C₄H₅N

3H-pyrrole

pyrrole3

688

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

689

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

690

CH₃CH₂CH₂CN

Butanenitrile

c109740

691

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

692

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

693

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

694

C₃O₂⁺

Carbon suboxide cation

c3o2+

695

CaCO₃

Calcium Carbonate

caco3

696

ONONO

Nitrosyl nitrite

onono

697

PO₄^---

phosphate

po4---

698

SO₄^--

sulfate

so4--

699

HOONO₂

peroxy nitric acid

hoono2

700

HSO₄^-

bisulfate anion

hso4-

701

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

702

C₃H₂O₂

Propiolic acid

c3h2o2

703

CHOCOOH

oxo acetic acid

oaa

704

H₂SeO₄

Selenic acid

h2seo4

705

C₃H₃NO

Oxazole

oxazole

706

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

707

H₃PO₄

Phosphoric Acid

h3po4

708

C₄H₄O⁺

Furan cation

furan+

709

C₃H₄O₂

Methyl glyoxal

megly

710

C₃H₄O₂

propanedial

711

C₃H₄O₂

propenalol

712

HOCHCCHOH

allenediol

aldiol

713

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

714

C₂H₄O₃

trioxolane124

triox

715

HOCH₂COOH

Hydroxyacetic acid

hac

716

C₄H₆O

cis-2-butenal

butenal2c

717

C₄H₆O

Furan, 2,5-dihydro-

furan25h

718

CH₃CH₂COOH

Propanoic Acid

propanoic

719

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

720

C₃H₇NO

dimethylformamide

dmf

721

C₄H₈O

Furan, tetrahydro-

thf

722

C₃H₈O₂

1,3-Propanediol

c504632

723

C₄H₁₀O

1-Butanol

butanol1

724

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

725

C₄H₁₀O⁺

1-Butanol cation

butanol1+

726

ClONO₂

Chlorine nitrate

clono2

727

BrONO₂

Bromine nitrate

brono2

728

TiCl₄

Titanium tetrachloride

ticl4

729

ClO₄^-

perchlorate anion

clo4-

730

BF₄^-

tetrafluoroboron anion

bf4-

731

SO₂F₂

Sulfuryl fluoride

so2f2

732

TiF₄

Titanium tetrafluoride

tif4

733

CCl₄⁺

Carbon tetrachloride cation

ccl4+

734

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

735

CF₃I

trifluoroiodomethane

cf3i

736

CBrCl₃

Methane, bromotrichloro-

cbrcl3

737

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

738

GeCl₄

Germanium Tetrachloride

gecl4

739

CCl₃I

trichloroiodomethane

ccl3i

740

CFClBrI

fluorochlorobromoiodomethane

cfclbri

741

CF₂I₂

difluorodiiodomethane

cf2i2

742

CCl₂I₂

dichlorodiiodomethane

ccl2i2

743

CBr₃I

tribromoiododmethane

cbr3i

744

CI₄

tetraiodomethane

ci4

745

SiI₄

silicon tetraiodide

sii4

746

C₂HF₃

Trifluoroethylene

c2hf3

747

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

748

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

749

HClO₄

perchloric acid

hclo4

750

CF₃OH

trifluoromethanol

cf3oh

751

CHClCCHCl

1,3-dichloroallene

chclcchcl

752

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

753

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

754

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

755

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

756

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

757

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

758

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

759

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

760

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

761

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

762

C₄H₉F

1-fluorobutane

butaf1

763

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

764

XeF₄

Xenon tetrafluoride

xef4

765

C₆H₂

hexatriyne

c6h2

766

C₆H₄

Benzyne

benzyne

767

C₆H₅^-

phenyl anion

phenyl-

768

C₆H₆

2,4-Hexadiyne

hexadiyne

769

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

770

C₆H₆

Trimethylenecycopropane

tmcp

771

C₆H₆⁺

Benzene cation

c6h6+

772

C₆H₈

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

c59660650

773

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

774

C₆H₁₀

1,5-Hexadiene

c592427

775

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

776

C₆H₁₂

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

dmcb12t

777

C₆H₁₂

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

dmcb13t

778

C₆H₁₂

(E)-2-Hexene

e2hexene

779

C₆H₁₂

(E)-hex-3-ene

e3hexene

780

C₆H₁₂

(Z)-hex-2-ene

z2hexene

781

C₆H₁₂

(Z)-hex-3-ene

z3hexene

782

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

783

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

784

C₆H₁₂

3-methylenepentane

c760214

785

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

786

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

787

C₆H₁₂

hex-1-ene

hexene1

788

C₄H₂N₂

Fumaronitrile

c4h2n2

789

C₂H₂N₄

sym-tetrazine

ttz

790

C₅H₅N

E-2,4-pentadienenitrile

bdcn

791

B₃N₃H₆

borazine

792

C₆H₆

Fulvene

fulvene

793

C₅H₇N

Cyclobutanecarbonitrile

c4426113

794

Li₂CO₃

Lithium Carbonate

li2co3

795

Na₂CO₃

Sodium Carbonate

na2co3

796

C₂O₄^--

oxalate anion

c2o4

797

C₄H₄O₂

2(5H)-Furanone

furanone

798

C₂H₄CO₃

Ethylene carbonate

etco3

799

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

800

C₅H₆O

2-methylfuran

furan2m

801

C₅H₆O

3-Methylfuran

furan3m

802

C₄H₆O₂

2,3-Butanedione

c431038

803

C₄H₆O₂

Crotonic Acid

crot

804

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

805

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

806

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

807

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

808

C₄H₆OS

Vinyl sulfoxide

c1115157

809

C₄H₇NO

Ethoxyacetonitrile

etoaccn

810

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

811

C₃H₇ONO

Propyl nitrite

prono

812

C₅H₈O

Cyclopentanone

c120923

813

C₅H₈O

Methyl cyclopropyl ketone

c765435

814

C₄H₈O₂

1,3-Dioxane

dioxan13

815

C₅H₁₀O

2-methylbutyraldehyde

2meba

816

C₅H₁₀O

2-Pentanone

mpk

817

C₅H₁₀O

Pentanal

pal

818

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

819

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

820

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

821

C₂FCl₃

fluorotrichloroethene

c2fcl3

822

CF₃OF

Trifluoromethylhypofluorite

cf3of

823

AsF₅

Arsenic pentafluoride

asf5

824

SF₅

Sulfur pentafluoride

sf5

825

SbCl₅

Antimony pentachloride

sbcl5

826

ClF₅

chlorinepentafluoride

clf5

827

IF₅

pentafluoroiodine

if5

828

CF₃CHO

trifluoroacetaldehyde

cf3cho

829

CCl₃CHO

trichloroacetaldehyde

ccl3cho

830

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

831

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

832

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

833

CF₃COOH

trifluoroacetic acid

cf3cooh

834

C₄H₈Cl₂

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

c2211678

835

C₆H₅CH₂

benzyl radical

benzyl

836

C₇H₈

cycloheptatriene

cht

837

C₇H₈

Norbornadiene

norbor

838

C₇H₈

Quadricyclane

qucy

839

C₇H₁₂

Norbornane

nor

840

C₇H₁₄

cycloheptane

c7h14

841

C₇H₁₆

2-methylhexane

2mhex

842

C₇H₁₆

3-methylhexane

hex3m

843

C₇H₁₆

heptane

844

C₆H₇N

2-Methylpyridine

845

C₆H₁₃N

2-Methylpiperidine

pip2m

846

C₆H₁₃N

cyclohexanamine

cham

847

C₆H₁₅N

triethylamine

tea

848

N₂O₅

Dinitrogen pentoxide

n2o5

849

C₄H₂O₃

Maleic Anhydride

malan

850

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

851

C₆H₅O

phenoxy radical

phenoxy

852

C₅H₅NO

2(1H)-Pyridinone

c72762006

853

C₅H₅NO

2(3H)-Pyridinone

c9000048

854

C₅H₅NO

2(5H)-Pyridinone

c9000037

855

C₅H₅NO

2-Pyridinol

c109104

856

C₅H₅NO

3(2H)-Pyridinone

c9000004

857

C₅H₅NO

3(4H)-Pyridinone

c9000026

858

C₅H₅NO

3(6H)-Pyridinone

c9000015

859

C₅H₅NO

3-Pyridinol

c109002

860

C₅H₅NO

4(1H)-Pryidinone

c9000060

861

C₅H₅NO

4(3H)-Pryidinone

c9000059

862

C₅H₅NO

4-Pyridinol

c626642

863

C₆H₆O

2,4-Cyclohexadienone

c24599573

864

C₆H₆O

2,5-Cyclohexadienone

c5664335

865

C₆H₅SH

Benzenethiol

phsh

866

HO₂CCHNH₂CH₂OH

Serine

serine

867

C₅H₈O₂

Acetylacetone

acac

868

C₄H₈O₂S

Sulfolane

sulfolane

869

CH(C₂H₃)₃

trivinyl methane

tvm

870

C₆H₁₀O

cyclohexanone

chexo

871

C₆H₁₂O

hexanal

c6h12o

872

C₃H₇OC₃H₇

di-n-propyl ether

propr

873

CF₃COCl

trifluoroacetyl chloride

cf3cocl

874

PF₆^-

Hexafluorophosphate ion

pf6-

875

SeF₆

Selenium hexafluoride

sef6

876

SF₅Cl

sulfur chloropentafluoride

sf5cl

877

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

878

CF₃CHCl₂

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

cf3chcl2

879

CHCl₂CClF₂

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

chcl2cclf2

880

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

881

C₆H₅Br

bromobenzene

bzbr

882

C₈H₆

Calicene

calicene

883

C₆H₅CCH

phenylacetylene

phac

884

C₈H₆

benzocyclobutadiene

bcbd

885

C₈H₆

Pentalene

pentalene

886

CH₃C₆H₄CH₃

meta-xylene

mxylene

887

CH₃C₆H₄CH₃

paraxylene

pxylene

888

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

889

C₈H₁₆

cyclooctane

cyclooct

890

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

891

C₈H₁₈

Octane

c8h18

892

C₆H₅CN

phenyl cyanide

phcn

893

C₆H₁₂N₂

Triethylenediamine

ted

894

C₄O₄^--

squarate dianion

c4o4--

895

C₆H₄O₂

parabenzoquinone

pbq

896

C₄H₄N₂O₂

Uracil

uracil

897

C₆H₅OCH₃

Anisole

anisole

898

C₅H₉NO₂

Proline

proline

899

C₆H₁₂O₂

Methyl pivalate

c598981

900

C₆H₁₂O₂

Hexanoic acid

hexa

901

C₄F₄

tetrafluorcyclobutadiene

c4f4

902

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

903

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

904

CF₂ClCF₂Cl

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

cf2clcf2cl

905

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

906

CF₂ClCFCl₂

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

cf2clcfcl2

907

CF₃CCl₃

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

cf3ccl3

908

IF₇

Iodine heptafluoride

if7

909

C₆H₄F₂

metadifluorobenzene

mdfb

910

C₆H₄F₂

orthodifluorobenzene

odfb

911

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

912

C₉H₈

Indene

indene

913

C₉H₈

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

snt

914

C₉H₁₂

n-propyl benzene

prbz

915

C₉H₂₀

Nonane

nonane

916

C(CN)₄

tetracyanomethane

c5n4

917

C₅H₄N₄

purine

918

C₈H₇N

Indole

indole

919

C₃H₃N₃O₃

cyanuric acid

cyanuric

920

C₆H₅COOH

benzoic acid

benzo

921

CH₃COC₆H₅

acetophenone

acph

922

C₃Cl₃N₃

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

c3cl3n3

923

C₆H₃F₃

Benzene trifluoride 123

bzf3a

924

C₁₀H₈

Azulene

azu

925

C₆N₄

Tetracyanoethylene

tcne

926

C₆N₄^-

tetracyanoethylene anion

tcne-

927

C₁₀H₂₂

Decane

decane

928

C₄F₆

perfluorobutadiene

c4f6

929

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

930

C₃F₈

perfluoropropane

c3f8

931

Fe(CO)₅

Iron pentacarbonyl

ipc

932

Fe(C₅H₅)₂

ferrocene

fecp2

933

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

934

C₁₂H₈

Acenaphthylene

acenaph

935

C₁₂H₈

biphenylene

biph

936

C₁₂H₁₀

biphenyl

937

C₁₂H₁₀

Heptalene

heptalene

938

C₆H₁₂O₆

Inositol

inositol

939

C₆F₆

hexafluorobenzene

c6f6

940

C₁₄H₁₀

Anthracene

anth

941

C₁₄H₁₀

Phenanthrene

phenanthrene

942

C₁₂H₁₀N₂

azobenzene

943

C₁₆H₁₀

Pyrene

pyrene

944

C₁₈H₁₂

Tetracene

tetracene

945

C₂₄H₁₂

Coronene

coronene

946

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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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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