CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULL /cc-pVTZ

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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	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	BeH	beryllium monohydride	²Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	TiH	Titanium monohydride	⁴Φ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al	Aluminum atom	²P	K_h
20	Al^-	Aluminum atom anion	³P	K_h
21	Al⁺	Aluminum atom cation	¹S	K_h
22	Sc	Scandium atom	²D	K_h
23	Sc⁺	Scandium cation	³D	K_h
24	Ga	Gallium atom	²P
25	Ga^-	Gallium atom anion	³P	O_h
26	Ga⁺	Gallium atom cation	¹S
27	BH	Boron monohydride	¹Σ	C_∞v
28	BH	Boron monohydride	³Π	C_∞v
29	ScH	Scandium monohydride	¹Σ	C_∞v
30	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
31	GaH	Gallium monohydride	¹Σ	C_∞v
32	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
33	BH₃⁺	boron trihydride cation	²B₂	C_2v
34	BH₃⁺	boron trihydride cation		C_2v
35	AlH₃	aluminum trihydride	¹A₁^'	D_3h
36	AlH₃^-	aluminum trihydride anion		C_3v
37	ScH₃	Scandium trihydride	¹A₁^'	D_3h
38	ScH₃	Scandium trihydride	¹A₁	C_3v
39	BH₄	borohydride	²B₂	C_2v
40	BH₄^-	borohydride anion	¹A₁	T_d
41	C	Carbon atom	³P₀	K_h
42	C^-	Carbon atom anion	²D	K_h
43	Si	Silicon atom	³P	K_h
44	Si	Silicon atom	¹S	K_h
45	Si^-	Silicon atom anion	⁴S	K_h
46	Ge	Germanium atom	³P	K_h
47	Ge^-	Germanium anion	⁴S	K_h
48	Ge⁺	Germanium cation	²P	K_h
49	CH	Methylidyne	²Π_1/2	C_∞v
50	SiH	Silylidyne	²Π	C_∞v
51	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
52	GeH	germylidene	²Π	C_∞v
53	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
54	CH₂	Methylene	³B₁	C_2v
55	CH₂	Methylene	³Σ_G	D_∞h
56	CH₂	Methylene	¹A₁	C_2v
57	CH₂^-	methylene anion	²B₁	C_2v
58	CH₂⁺	methylene cation	²A₁	C_2v
59	CH₂⁺	methylene cation	²Π	D_∞h
60	GeH₂	germylene	¹A₁	C_2v
61	CH₃	Methyl radical	²A₁	D_3h
62	CH₃^-	methyl anion	¹A₁	C_3v
63	CH₃⁺	methyl cation	¹A₁^'	D_3h
64	SiH₃	Silyl radical	²A₁	C_3v
65	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
66	GeH₃	Germyl radical	²A₁	C_3v
67	GeH₃⁺	germyl cation	¹A₁^'	D_3h
68	CH₄	Methane	¹A₁	T_d
69	CH₄^-	Methane anion	²A₁	T_d
70	CH₄^-	Methane anion	²A₁	C_3v
71	SiH₂D₂	silane-d2
72	SiH₄	Silane	¹A₁	T_d
73	GeH₄	Germane	¹A₁	T_d
74	SiH₅⁺	Silane, protonated
75	N	Nitrogen atom	⁴S	K_h
76	P	Phosphorus atom	⁴S	K_h
77	V	Vanadium atom	⁴F	K_h
78	V⁺	Vanadium atom cation	⁵D	K_h
79	As	Arsenic atomic	⁴S	K_h
80	As^-	Arsenic anion	³P	K_h
81	As⁺	Arsenic cation	³P	K_h
82	PH	phosphorus monohydride	³Σ^-	C_∞v
83	AsH	Arsenic monohydride	³Σ	C_∞v
84	NH₂	Amino radical	²B₁	C_2v
85	NH₂⁺	Amino cation	³B₁	C_2v
86	NH₂⁺	Amino cation	¹A₁	C_2v
87	NH₃	Ammonia	¹A₁	C_3v
88	NH₃^-	Ammonia anion	²A₁	C_3v
89	NH₃⁺	ammonia cation	²A₂^"	D_3h
90	PH₃	Phosphine	¹A₁	C_3v
91	PH₃⁺	Phosphine cation	²A₁	C_3v
92	AsH₃	Arsine	¹A₁	C_3v
93	AsH₃⁺	Arsine cation	²A₁	C_3v
94	AsH₄⁺	Arsonium
95	NH₄	Ammonium radical
96	NH₄⁺	ammonium cation	¹A₁	T_d
97	PH₄	Phosphoranyl radical
98	PH₄⁺	phosphonium cation
99	O	Oxygen atom	³S	K_h
100	S	Sulfur atom	³P	K_h
101	S	Sulfur atom
102	S^-	Sulfur atom anion	²P	K_h
103	S⁺	Sulfur atom cation	⁴S	K_h
104	Se	Selenium atom	³P	K_h
105	Se^-	Selenium atom anion	²P	K_h
106	Se⁺	Selenium atom cation	⁴S	K_h
107	OH	Hydroxyl radical	²Π	C_∞v
108	OH^-	hydroxide anion	¹Σ	C_∞v
109	OH⁺	hydoxyl cation	³Σ	C_∞v
110	HS	Mercapto radical	²Π	C_∞v
111	HS^-	mercapto anion	¹Σ	C_∞v
112	HS⁺	sulfur monohydride cation	³Σ	C_∞v
113	CrH	Chromium hydride	⁶Σ	C_∞v
114	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
115	HSe	Selenium monohydride	²Π	C_∞v
116	HSe^-	selenium monohydride anion	¹Σ	C_∞v
117	HSe⁺	selenium monohydride cation	³Σ	C_∞v
118	H₂O	Water	¹A₁	C_2v
119	H₂O^-	water anion	²A₁	C_2v
120	H₂O^-	water anion	²A^'	C_s
121	H₂O⁺	water cation	²B₁	C_2v
122	HDO	Water-d1	¹A₁	C_2v
123	H₂S	Hydrogen sulfide	¹A₁	C_2v
124	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
125	H₂Se	Hydrogen selenide	¹A₁	C_2v
126	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
127	H₃O⁺	hydronium cation	¹A₁	C_3v
128	H₃S⁺	Sulfonium cation	¹A₁	C_3v
129	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
130	F	Fluorine atom	²P	K_h
131	F^-	Fluorine atom anion	¹S	K_h
132	F⁺	Fluorine atom cation	³S	K_h
133	F⁺	Fluorine atom cation	¹D	K_h
134	Cl	Chlorine atom	²P	K_h
135	Cl^-	Chlorine atom anion	¹S	K_h
136	Cl⁺	Chlorine atom cation	³P	K_h
137	Cl⁺	Chlorine atom cation	¹D	K_h
138	Br	Bromine atom	²P	K_h
139	Br^-	Bromine atom anion	¹S	K_h
140	Br⁺	Bromine atom cation	³P	K_h
141	HF	Hydrogen fluoride	¹Σ	C_∞v
142	HF^-	hydrogen fluoride anion	²Σ	C_∞v
143	HF⁺	hydrogen fluoride cation	²Π	C_∞v
144	HCl	Hydrogen chloride	¹Σ	C_∞v
145	HCl^-	hydrogen chloride anion	²Σ	C_∞v
146	HCl⁺	hydrogen chloride cation	²Π	C_∞v
147	HBr	hydrogen bromide	¹Σ	C_∞v
148	HBr^-	hydrogen bromide anion	²Σ	C_∞v
149	HBr⁺	hydrogen bromide cation	²Π	C_∞v
150	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
151	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
152	Ne	Neon atom	¹S	K_h
153	Ne	Neon atom
154	Kr	Krypton atom	¹S	K_h
155	Kr⁺	Krypton cation	²P	K_h
156	HeLi⁺	Helium Lithium cation
157	NeH	neon hydrogen	²Σ	C_∞v
158	ArH⁺	Argon hydride cation	¹Σ	C_∞v
159	KrH⁺	Protonated Krypton	¹Σ	C_∞v
160	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
161	NaLi	lithium sodium	¹Σ	C_∞v
162	Na₂	Sodium diatomic	¹Σ_g	D_∞h
163	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
164	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
165	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
166	BeMg	Beryllium Magnesium	¹Σ	C_∞v
167	LiB	Lithium boride	³Π	C_∞v
168	LiAl	Lithium Aluminum
169	NaAl	Sodium aluminum	¹Σ	C_∞v
170	BeB	Beryllium monoboride	²Π	C_∞v
171	B₂	Boron diatomic	³Σ_g	D_∞h
172	B₂	Boron diatomic	¹Σ_g	D_∞h
173	B₂	Boron diatomic	⁵Σ_u	D_∞h
174	B₂⁺	Boron diatomic cation	²Π	D_∞h
175	BAl	Boron Aluminum	³Σ	C_∞v
176	BGa	Boron Gallium	³Σ	C_∞v
177	AlGa	Aluminum Gallium	³Σ	C_∞v
178	AlGa	Aluminum Gallium	¹Σ	C_∞v
179	Ga₂	Gallium diatomic	³P_iu
180	HBBH	Diborane(2)	³Σ_G	D_∞h
181	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
182	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
183	B₂H₆	Diborane	¹A_g	D_2h
184	B₂H₆⁺	Diborane cation
185	Al₂H₆	dialane	¹A_G	D_2h
186	Ga₂H₆	digallane	¹A_G	D_2h
187	BeC	Beryllium Carbide	³Σ^-	C_∞v
188	BeC	Beryllium Carbide
189	CaC	Calcium monocarbide
190	AlC	Aluminum carbide	⁴Σ	C_∞v
191	BSi	Boron silicide	⁴Σ	C_∞v
192	BSi	Boron silicide	²Σ	C_∞v
193	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
194	C₂	Carbon diatomic	³Σ_g^-
195	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
196	SiC	silicon monocarbide	³Σ	C_∞v
197	SiC	silicon monocarbide	¹Σ	C_∞v
198	GeC	Germanium monocarbide	¹Σ	C_∞v
199	SiGe	Silicon Germanium
200	C₂H	Ethynyl radical	²Σ	C_∞v
201	C₂H^-	Ethynyl anion	¹Σ	C_∞v
202	C₂H₂	Acetylene	¹Σ_g	D_∞h
203	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
204	C₂H₂⁺	acetylene cation
205	H₂CC^-	vinylidene anion
206	HCCH^-	acetylene anion
207	HCCH^-	acetylene anion
208	Si₂H₂	disilyne
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	Si₂H₂	disilyne
212	CH₃Li	methyl lithium	¹A₁	C_3v
213	CH₂BH	methyleneborane	¹A₁	C_2v
214	C₂H₃	vinyl	²A^'	C_s
215	C₂H₃^-	vinyl anion	¹A^'	C_s
216	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
217	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
218	C₂H₄	Ethylene	¹A_g	D_2h
219	C₂H₄^-	Ethylene anion	²A_g	C_2h
220	C₂H₄⁺	Ethylene cation	²B₃	D₂
221	Si₂H₄	Disilene
222	Si₂H₄	Disilene
223	Si₂H₄	Disilene
224	CH₃BH₂	methylborane	¹A^'	C_s
225	C₂H₅	Ethyl radical	²A^'	C_s
226	C₂H₆	Ethane	¹A_1g	D_3d
227	Si₂H₆	disilane	¹E_u	D_3d
228	LiN	Lithium Nitride	³Σ	C_∞v
229	LiP	Lithium monophosphide
230	LiP	Lithium monophosphide
231	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
232	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
233	MgN	Magnesium Nitride
234	MgN	Magnesium Nitride
235	BP	Boron monophosphide	³Π	C_∞v
236	BP	Boron monophosphide	¹Σ	C_∞v
237	AlP	Aluminum monophosphide	³Σ	C_∞v
238	AlP	Aluminum monophosphide	³Π	C_∞v
239	AlP	Aluminum monophosphide	¹Σ	C_∞v
240	GaP	Gallium monophosphide	³Σ	C_∞v
241	GaP	Gallium monophosphide	¹Σ	C_∞v
242	GaAs	Gallium arsenide	³Π
243	GaAs	Gallium arsenide	¹Σ
244	BN	boron nitride	³Π	C_∞v
245	BN	boron nitride	¹Σ	C_∞v
246	CN	Cyano radical	²Σ	C_∞v
247	CN^-	cyanide anion	¹Σ	C_∞v
248	SiP	Silicon monophosphide	²Π	C_∞v
249	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
250	N₂	Nitrogen diatomic
251	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
252	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
253	PN	Phosphorus mononitride	¹Σ	C_∞v
254	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
255	HCN	Hydrogen cyanide	¹Σ	C_∞v
256	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
257	HNC⁺	hydrogen isocyanide cation
258	HCP⁺	Phosphaethyne cation
259	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
260	LiNH₂	lithium amide
261	HBNH	Boranimine	¹Σ	C_∞v
262	H₂NN	Isodiazene
263	N₂H₂	(E)-diazene	¹A_g	C_2h
264	N₂H₂	(Z)-Diazene	¹A₁	C_2v
265	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
266	CH₂NH	Methanimine	¹A^'	C_s
267	CH₂NH⁺	Methanimine cation
268	CHNH₂	aminomethylene
269	CHNH₂⁺	Aminocarbene cation
270	CH₂PH	Phosphaethene	¹A^'	C_s
271	BH₂NH₂	Boranamine
272	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
273	N₂H₄	Hydrazine	¹A	C₂
274	N₂H₄⁺	hydrazine cation	²A_G	C_2h
275	CH₃NH₂	methyl amine	¹A^'	C_s
276	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
277	SiH₃NH₂	Silane, amino
278	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
279	BH₃PH₃	borane phosphine
280	BH₃NH₃	borane ammonia	¹A₁	C_3v
281	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
282	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
283	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
284	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
285	N₂H₇⁺	ammonia ammonium dimer
286	LiO	lithium oxide	²Σ	C_∞v
287	LiS	Lithium monosulfide	²Π	C_∞v
288	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
289	NaO	sodium monoxide	²Σ	C_∞v
290	NaS	Sodium sulfide	²Π	C_∞v
291	LiSe	Lithium monoselenide
292	CaO	Calcium monoxide	¹Σ	C_∞v
293	CaS	Calcium sulfide	¹Σ	C_∞v
294	BO	boron monoxide	²Σ	C_∞v
295	ScO	Scandium monoxide	²Σ	C_∞v
296	GaO	Gallium monoxide	²Σ	C_∞v
297	GaS	Gallium monosulfide
298	CO	Carbon monoxide	¹Σ	C_∞v
299	CO^-	carbon monoxide anion	²Π	C_∞v
300	CO⁺	carbon monoxide cation	²Σ	C_∞v
301	SiO	Silicon monoxide	¹Σ	C_∞v
302	SiS	silicon monosulfide	¹Σ	C_∞v
303	TiO	Titanium monoxide	³Δ	C_∞v
304	CSe	Carbon monoselenide	¹Σ	C_∞v
305	GeO	Germanium monoxide	¹Σ	C_∞v
306	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
307	GeS	Germanium monosulfide	¹Σ	C_∞v
308	SiSe	Silicon Monoselenide
309	SiSe⁺	Silicon Monoselenide cation
310	GeSe	Germanium monoselenide
311	NO	Nitric oxide	²Π	C_∞v
312	NO^-	nitric oxide anion	³Σ	C_∞v
313	NO⁺	nitric oxide cation	¹Σ	C_∞v
314	NS	Mononitrogen monosulfide	²Π	C_∞v
315	PO	Phosphorus monoxide	²Π	C_∞v
316	PS	phosphorus sulfide	²Σ	C_∞v
317	VO	Vanadium monoxide	⁴Σ^-
318	NSe	Nitrogen monoselenide	²Π	C_∞v
319	AsS	Arsenic monosulfide	²Π	C_∞v
320	PSe	Phosphorus monoselenide	²Π	C_∞v
321	AsSe	Arsenic monoselenide	²Π	C_∞v
322	O₂	Oxygen diatomic	³Σ_g	D_∞h
323	O₂^-	oxygen diatomic anion	²Π	D_∞h
324	O₂^--	dioxygen dianion
325	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
326	SO	Sulfur monoxide	³Σ	C_∞v
327	SO	Sulfur monoxide	¹Σ	C_∞v
328	SO⁺	sulfur monoxide cation	²Π	C_∞v
329	S₂	Sulfur diatomic	³Σ_g	D_∞h
330	SeO	Selenium monoxide	³Σ	C_∞v
331	Se₂	Selenium diatomic	³Σ_g	D_∞h
332	LiOH	lithium hydroxide	¹Σ	C_∞v
333	BeOH	beryllium monohydroxide	²A^'	C_s
334	BeOH	beryllium monohydroxide	²Σ	C_∞v
335	HBO	Boron hydride oxide	¹Σ	C_∞v
336	HBS	hydrogen boron sulfide	¹Σ	C_∞v
337	COH	Hydroxymethylidyne
338	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
339	HCO	Formyl radical	²A^'	C_s
340	HCO^-	formyl anion	¹A^'	C_s
341	HCO⁺	Formyl cation	¹Σ	C_∞v
342	HNO	Nitrosyl hydride	¹A^'	C_s
343	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
344	NOH	Hydroxyimidogen	³A^"	C_s
345	NOH⁺	O-protonated nitric oxide	²A^'	C_s
346	HO₂	Hydroperoxy radical	²A^"	C_s
347	HO₂⁺	Hydroperoxy cation	³A^"	C_s
348	HSO⁺	Sulfur Monoxide, S-protonated
349	SOH	Sulfur Hydroxide
350	SOH⁺	Sulfur Monoxide, protonated
351	H₂CO	Formaldehyde	¹A₁	C_2v
352	H₂CO^-	formaldehyde anion	²A^'	C_s
353	H₂CO^-	formaldehyde anion
354	H₂CO⁺	formaldehyde cation	²B₂	C_2v
355	H₂CS	Thioformaldehyde	¹A₁	C_2v
356	H₂CS^-	thioformaldehyde anion
357	H₂CS^-	thioformaldehyde anion
358	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
359	H₂CSe	Selenoformaldehyde
360	H₂NO	nitroxide	²B₁	C_2v
361	H₂NO	nitroxide	²A^'	C_s
362	H₂O₂	Hydrogen peroxide	¹A	C₂
363	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
364	H₂OO	water oxide
365	HOSH	hydrogen thioperoxide
366	H₂S₂	Disulfane	¹A	C₂
367	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
368	H₂Se₂	hydrogen diselenide
369	CH₂OH	Hydroxymethyl radical	²A	C₁
370	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
371	CH₃O^-	methoxy anion	¹A₁	C_3v
372	CH₃O⁺	Methoxy cation	³A₁	C_3v
373	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
374	NH₂OH	hydroxylamine	¹A^'	C_s
375	NH₂OH⁺	Hydroxylamine cation
376	NH₂SH	Thiohydroxylamine
377	NH₂SH	Thiohydroxylamine
378	NH₃S	sulfidoazane
379	CH₃OH	Methyl alcohol	¹A^'	C_s
380	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
381	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
382	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
383	CH₃SH	Methanethiol	¹A^'	C_s
384	CH₃SH⁺	Methanethiol cation	²A^"	C_s
385	SiH₃OH	silanol
386	NH₂OH₂⁺	protonated hydroxylamine
387	NH₃OH⁺	N-protonated hydroxylamine
388	H₂OH₂O	water dimer	¹A^'	C_s
389	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
390	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
391	LiF	lithium fluoride	¹Σ	C_∞v
392	LiCl	lithium chloride	¹Σ	C_∞v
393	NaF	sodium fluoride	¹Σ	C_∞v
394	NaF⁺	sodium fluoride cation	²Σ	C_∞v
395	NaCl	Sodium Chloride	¹Σ	C_∞v
396	LiBr	Lithium Bromide	¹Σ	C_∞v
397	LiF⁺	lithium fluoride cation	²Π	C_∞v
398	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
399	TiCl	Titanium Monochloride	⁴Σ	C_∞v
400	ZnF	Zinc monofluoride	²Σ	C_∞v
401	CaBr	Calcium monobromide
402	BF	Boron monofluoride	¹Σ	C_∞v
403	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
404	AlCl	Aluminum monochloride	¹Σ	C_∞v
405	ScF	Scandium monofluoride	¹Σ	C_∞v
406	GaF	Gallium monofluoride	¹Σ	C_∞v
407	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
408	AlBr	Aluminum monobromide
409	GaCl	Gallium monochloride	¹Σ_G	C_∞v
410	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
411	GaBr	Gallium monobromide
412	CF	Fluoromethylidyne	²Π	C_∞v
413	SiF	silicon monofluoride	²Π	C_∞v
414	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
415	SiCl	Clorosilylidyne	²Π	C_∞v
416	CBr	Carbon monobromide	²Π	C_∞v
417	GeF	Germanium monofluoride	²Π	C_∞v
418	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
419	GeCl	Germanium monochloride	²Π	C_∞v
420	GeCl⁺	Germanium monochloride cation
421	SiBr	Silicon monobromide	²Π	C_∞v
422	SiBr⁺	Silicon monobromide cation
423	NCl	nitrogen monochloride	³Σ	C_∞v
424	AsF	Arsenic monofluoride	³Σ	C_∞v
425	AsCl	Arsenic monochloride	³Σ	C_∞v
426	PBr	Phosphorus monobromide
427	FO	Oxygen monofluoride	²Π	C_∞v
428	ClO	Monochlorine monoxide	²Π	C_∞v
429	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
430	SF	Monosulfur monofluoride	²Π	C_∞v
431	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
432	SCl	sulfur monochloride	²Π	C_∞v
433	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
434	BrO	Bromine monoxide	²Π	C_∞v
435	BrO⁺	Bromine monoxide cation
436	SeF	Selenium monofluoride	²Π	C_∞v
437	SBr	Sulfur monobromide radical
438	SBr⁺	Sulfur monobromide cation
439	SeCl	Selenium monochloride	²Π	C_∞v
440	SeBr	Selenium monobromide
441	BrCl	Bromine monochloride	¹Σ	C_∞v
442	F₂	Fluorine diatomic	¹Σ_g	D_∞h
443	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
444	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
445	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
446	ClF⁺	clorine monofluoride cation	²Π	C_∞v
447	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
448	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
449	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
450	BrF	Bromine monofluoride	¹Σ	C_∞v
451	Br₂	Bromine diatomic	¹Σ_g	D_∞h
452	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
453	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
454	HCF	Fluoromethylene	¹A^'	C_s
455	HCF	Fluoromethylene	³A^"	C_s
456	HSiF	fluorosilylene
457	HSiCl	Chlorosilylene
458	HSiBr	monobromosilylene
459	HOF	Hypofluorous acid	¹A^'	C_s
460	HOCl	hypochlorous acid	¹A^'	C_s
461	HOCl⁺	hypochlorous acid cation
462	HOBr	Hypobromous acid	¹A^'	C_s
463	F₂H⁺	Fluorine, protonated	¹A^'	C_s
464	ClFH⁺	Chlorine fluoride, F-protonated
465	FClH⁺	Chlorine fluoride, Cl-protonated
466	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
467	CH₂Br	bromomethyl radical
468	CH₂F	fluoromethyl radical	²A	C_s
469	CH₂F⁺	fluoromethyl cation
470	CH₂Cl⁺	chloromethyl cation
471	CH₂Cl	chloromethyl radical	²A^'	C_s
472	CH₂Cl	chloromethyl radical	²B₁	C_2v
473	NH₂Cl	chloramine	¹A^'	C_s
474	CH₃F⁺	methyl fluoride cation
475	CD₃F	methylfluoride-d3	¹A₁	C_3v
476	CH₃F	Methyl fluoride	¹A₁	C_3v
477	CH₃Cl	Methyl chloride	¹A₁	C_3v
478	CH₃Cl⁺	Methyl chloride cation
479	SiH₃F	monofluorosilane	¹A₁	C_3v
480	SiH₃Cl	chlorosilane	¹A₁	C₁
481	CH₃Br	methyl bromide	¹A₁	C_3v
482	GeH₃F	monofluorogermane
483	GeH₃Cl	monochlorogermane
484	SiH₃Br	bromosilane	¹A₁	C_3v
485	NH₃Cl⁺	protonated monochloroammonia
486	CH₃ClH⁺	methyl chloride, protonated
487	NH₄Cl	Ammonium chloride
488	LiNe⁺	Lithium Neon cation
489	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
490	Ar₂	Argon diatomic	¹S_g	D_∞h
491	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
492	Li₃	Lithium trimer	²B₂	C_2v
493	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
494	C₃	carbon trimer	¹Σ_g	D_∞h
495	C₃	carbon trimer	¹A₁	C_2v
496	SiC₂	Silicon dicarbide
497	C₃H₃	cyclopropenyl radical	²A^'	C_s
498	C₃H₄	cyclopropene	¹A₁	C_2v
499	CH₂CCH₂	allene	¹A₁	D_2d
500	CH₃CCH	propyne	¹A^'	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_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

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

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

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

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

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

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

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

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

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

100

Sulfur atom

³P

K_h

101

Sulfur atom

102

S^-

Sulfur atom anion

²P

K_h

103

S⁺

Sulfur atom cation

⁴S

K_h

104

Selenium atom

³P

K_h

105

Se^-

Selenium atom anion

²P

K_h

106

Se⁺

Selenium atom cation

⁴S

K_h

107

Hydroxyl radical

²Π

C_∞v

108

OH^-

hydroxide anion

¹Σ

C_∞v

109

OH⁺

hydoxyl cation

³Σ

C_∞v

110

Mercapto radical

²Π

C_∞v

111

HS^-

mercapto anion

¹Σ

C_∞v

112

HS⁺

sulfur monohydride cation

³Σ

C_∞v

113

CrH

Chromium hydride

⁶Σ

C_∞v

114

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

115

HSe

Selenium monohydride

²Π

C_∞v

116

HSe^-

selenium monohydride anion

¹Σ

C_∞v

117

HSe⁺

selenium monohydride cation

³Σ

C_∞v

118

H₂O

Water

¹A₁

C_2v

119

H₂O^-

water anion

²A₁

C_2v

120

H₂O^-

water anion

²A^'

C_s

121

H₂O⁺

water cation

²B₁

C_2v

122

HDO

Water-d1

¹A₁

C_2v

123

H₂S

Hydrogen sulfide

¹A₁

C_2v

124

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

125

H₂Se

Hydrogen selenide

¹A₁

C_2v

126

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

127

H₃O⁺

hydronium cation

¹A₁

C_3v

128

H₃S⁺

Sulfonium cation

¹A₁

C_3v

129

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

130

Fluorine atom

²P

K_h

131

F^-

Fluorine atom anion

¹S

K_h

132

F⁺

Fluorine atom cation

³S

K_h

133

F⁺

Fluorine atom cation

¹D

K_h

134

Chlorine atom

²P

K_h

135

Cl^-

Chlorine atom anion

¹S

K_h

136

Cl⁺

Chlorine atom cation

³P

K_h

137

Cl⁺

Chlorine atom cation

¹D

K_h

138

Bromine atom

²P

K_h

139

Br^-

Bromine atom anion

¹S

K_h

140

Br⁺

Bromine atom cation

³P

K_h

141

Hydrogen fluoride

¹Σ

C_∞v

142

HF^-

hydrogen fluoride anion

²Σ

C_∞v

143

HF⁺

hydrogen fluoride cation

²Π

C_∞v

144

HCl

Hydrogen chloride

¹Σ

C_∞v

145

HCl^-

hydrogen chloride anion

²Σ

C_∞v

146

HCl⁺

hydrogen chloride cation

²Π

C_∞v

147

HBr

hydrogen bromide

¹Σ

C_∞v

148

HBr^-

hydrogen bromide anion

²Σ

C_∞v

149

HBr⁺

hydrogen bromide cation

²Π

C_∞v

150

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

151

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

152

Neon atom

¹S

K_h

153

Neon atom

154

Krypton atom

¹S

K_h

155

Kr⁺

Krypton cation

²P

K_h

156

HeLi⁺

Helium Lithium cation

157

NeH

neon hydrogen

²Σ

C_∞v

158

ArH⁺

Argon hydride cation

¹Σ

C_∞v

159

KrH⁺

Protonated Krypton

¹Σ

C_∞v

160

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

161

NaLi

lithium sodium

¹Σ

C_∞v

162

Na₂

Sodium diatomic

¹Σ_g

D_∞h

163

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

164

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

165

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

166

BeMg

Beryllium Magnesium

¹Σ

C_∞v

167

LiB

Lithium boride

³Π

C_∞v

168

LiAl

Lithium Aluminum

169

NaAl

Sodium aluminum

¹Σ

C_∞v

170

BeB

Beryllium monoboride

²Π

C_∞v

171

B₂

Boron diatomic

³Σ_g

D_∞h

172

B₂

Boron diatomic

¹Σ_g

D_∞h

173

B₂

Boron diatomic

⁵Σ_u

D_∞h

174

B₂⁺

Boron diatomic cation

²Π

D_∞h

175

BAl

Boron Aluminum

³Σ

C_∞v

176

BGa

Boron Gallium

³Σ

C_∞v

177

AlGa

Aluminum Gallium

³Σ

C_∞v

178

AlGa

Aluminum Gallium

¹Σ

C_∞v

179

Ga₂

Gallium diatomic

³P_iu

180

HBBH

Diborane(2)

³Σ_G

D_∞h

181

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

182

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

183

B₂H₆

Diborane

¹A_g

D_2h

184

B₂H₆⁺

Diborane cation

185

Al₂H₆

dialane

¹A_G

D_2h

186

Ga₂H₆

digallane

¹A_G

D_2h

187

BeC

Beryllium Carbide

³Σ^-

C_∞v

188

BeC

Beryllium Carbide

189

CaC

Calcium monocarbide

190

AlC

Aluminum carbide

⁴Σ

C_∞v

191

BSi

Boron silicide

⁴Σ

C_∞v

192

BSi

Boron silicide

²Σ

C_∞v

193

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

194

C₂

Carbon diatomic

³Σ_g^-

195

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

196

SiC

silicon monocarbide

³Σ

C_∞v

197

SiC

silicon monocarbide

¹Σ

C_∞v

198

GeC

Germanium monocarbide

¹Σ

C_∞v

199

SiGe

Silicon Germanium

200

C₂H

Ethynyl radical

²Σ

C_∞v

201

C₂H^-

Ethynyl anion

¹Σ

C_∞v

202

C₂H₂

Acetylene

¹Σ_g

D_∞h

203

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

204

C₂H₂⁺

acetylene cation

205

H₂CC^-

vinylidene anion

206

HCCH^-

acetylene anion

207

HCCH^-

acetylene anion

208

Si₂H₂

disilyne

209

Si₂H₂

disilyne

210

Si₂H₂

disilyne

211

Si₂H₂

disilyne

212

CH₃Li

methyl lithium

¹A₁

C_3v

213

CH₂BH

methyleneborane

¹A₁

C_2v

214

C₂H₃

vinyl

²A^'

C_s

215

C₂H₃^-

vinyl anion

¹A^'

C_s

216

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

217

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

218

C₂H₄

Ethylene

¹A_g

D_2h

219

C₂H₄^-

Ethylene anion

²A_g

C_2h

220

C₂H₄⁺

Ethylene cation

²B₃

D₂

221

Si₂H₄

Disilene

222

Si₂H₄

Disilene

223

Si₂H₄

Disilene

224

CH₃BH₂

methylborane

¹A^'

C_s

225

C₂H₅

Ethyl radical

²A^'

C_s

226

C₂H₆

Ethane

¹A_1g

D_3d

227

Si₂H₆

disilane

¹E_u

D_3d

228

LiN

Lithium Nitride

³Σ

C_∞v

229

LiP

Lithium monophosphide

230

LiP

Lithium monophosphide

231

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

232

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

233

MgN

Magnesium Nitride

234

MgN

Magnesium Nitride

235

Boron monophosphide

³Π

C_∞v

236

Boron monophosphide

¹Σ

C_∞v

237

AlP

Aluminum monophosphide

³Σ

C_∞v

238

AlP

Aluminum monophosphide

³Π

C_∞v

239

AlP

Aluminum monophosphide

¹Σ

C_∞v

240

GaP

Gallium monophosphide

³Σ

C_∞v

241

GaP

Gallium monophosphide

¹Σ

C_∞v

242

GaAs

Gallium arsenide

³Π

243

GaAs

Gallium arsenide

¹Σ

244

boron nitride

³Π

C_∞v

245

boron nitride

¹Σ

C_∞v

246

Cyano radical

²Σ

C_∞v

247

CN^-

cyanide anion

¹Σ

C_∞v

248

SiP

Silicon monophosphide

²Π

C_∞v

249

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

250

N₂

Nitrogen diatomic

251

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

252

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

253

Phosphorus mononitride

¹Σ

C_∞v

254

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

255

HCN

Hydrogen cyanide

¹Σ

C_∞v

256

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

257

HNC⁺

hydrogen isocyanide cation

258

HCP⁺

Phosphaethyne cation

259

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

260

LiNH₂

lithium amide

261

HBNH

Boranimine

¹Σ

C_∞v

262

H₂NN

Isodiazene

263

N₂H₂

(E)-diazene

¹A_g

C_2h

264

N₂H₂

(Z)-Diazene

¹A₁

C_2v

265

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

266

CH₂NH

Methanimine

¹A^'

C_s

267

CH₂NH⁺

Methanimine cation

268

CHNH₂

aminomethylene

269

CHNH₂⁺

Aminocarbene cation

270

CH₂PH

Phosphaethene

¹A^'

C_s

271

BH₂NH₂

Boranamine

272

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

273

N₂H₄

Hydrazine

¹A

C₂

274

N₂H₄⁺

hydrazine cation

²A_G

C_2h

275

CH₃NH₂

methyl amine

¹A^'

C_s

276

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

277

SiH₃NH₂

Silane, amino

278

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

279

BH₃PH₃

borane phosphine

280

BH₃NH₃

borane ammonia

¹A₁

C_3v

281

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

282

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

283

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

284

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

285

N₂H₇⁺

ammonia ammonium dimer

286

LiO

lithium oxide

²Σ

C_∞v

287

LiS

Lithium monosulfide

²Π

C_∞v

288

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

289

NaO

sodium monoxide

²Σ

C_∞v

290

NaS

Sodium sulfide

²Π

C_∞v

291

LiSe

Lithium monoselenide

292

CaO

Calcium monoxide

¹Σ

C_∞v

293

CaS

Calcium sulfide

¹Σ

C_∞v

294

boron monoxide

²Σ

C_∞v

295

ScO

Scandium monoxide

²Σ

C_∞v

296

GaO

Gallium monoxide

²Σ

C_∞v

297

GaS

Gallium monosulfide

298

Carbon monoxide

¹Σ

C_∞v

299

CO^-

carbon monoxide anion

²Π

C_∞v

300

CO⁺

carbon monoxide cation

²Σ

C_∞v

301

SiO

Silicon monoxide

¹Σ

C_∞v

302

SiS

silicon monosulfide

¹Σ

C_∞v

303

TiO

Titanium monoxide

³Δ

C_∞v

304

CSe

Carbon monoselenide

¹Σ

C_∞v

305

GeO

Germanium monoxide

¹Σ

C_∞v

306

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

307

GeS

Germanium monosulfide

¹Σ

C_∞v

308

SiSe

Silicon Monoselenide

309

SiSe⁺

Silicon Monoselenide cation

310

GeSe

Germanium monoselenide

311

Nitric oxide

²Π

C_∞v

312

NO^-

nitric oxide anion

³Σ

C_∞v

313

NO⁺

nitric oxide cation

¹Σ

C_∞v

314

Mononitrogen monosulfide

²Π

C_∞v

315

Phosphorus monoxide

²Π

C_∞v

316

phosphorus sulfide

²Σ

C_∞v

317

Vanadium monoxide

⁴Σ^-

318

NSe

Nitrogen monoselenide

²Π

C_∞v

319

AsS

Arsenic monosulfide

²Π

C_∞v

320

PSe

Phosphorus monoselenide

²Π

C_∞v

321

AsSe

Arsenic monoselenide

²Π

C_∞v

322

O₂

Oxygen diatomic

³Σ_g

D_∞h

323

O₂^-

oxygen diatomic anion

²Π

D_∞h

324

O₂^--

dioxygen dianion

325

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

326

Sulfur monoxide

³Σ

C_∞v

327

Sulfur monoxide

¹Σ

C_∞v

328

SO⁺

sulfur monoxide cation

²Π

C_∞v

329

S₂

Sulfur diatomic

³Σ_g

D_∞h

330

SeO

Selenium monoxide

³Σ

C_∞v

331

Se₂

Selenium diatomic

³Σ_g

D_∞h

332

LiOH

lithium hydroxide

¹Σ

C_∞v

333

BeOH

beryllium monohydroxide

²A^'

C_s

334

BeOH

beryllium monohydroxide

²Σ

C_∞v

335

HBO

Boron hydride oxide

¹Σ

C_∞v

336

HBS

hydrogen boron sulfide

¹Σ

C_∞v

337

COH

Hydroxymethylidyne

338

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

339

HCO

Formyl radical

²A^'

C_s

340

HCO^-

formyl anion

¹A^'

C_s

341

HCO⁺

Formyl cation

¹Σ

C_∞v

342

HNO

Nitrosyl hydride

¹A^'

C_s

343

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

344

NOH

Hydroxyimidogen

³A^"

C_s

345

NOH⁺

O-protonated nitric oxide

²A^'

C_s

346

HO₂

Hydroperoxy radical

²A^"

C_s

347

HO₂⁺

Hydroperoxy cation

³A^"

C_s

348

HSO⁺

Sulfur Monoxide, S-protonated

349

SOH

Sulfur Hydroxide

350

SOH⁺

Sulfur Monoxide, protonated

351

H₂CO

Formaldehyde

¹A₁

C_2v

352

H₂CO^-

formaldehyde anion

²A^'

C_s

353

H₂CO^-

formaldehyde anion

354

H₂CO⁺

formaldehyde cation

²B₂

C_2v

355

H₂CS

Thioformaldehyde

¹A₁

C_2v

356

H₂CS^-

thioformaldehyde anion

357

H₂CS^-

thioformaldehyde anion

358

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

359

H₂CSe

Selenoformaldehyde

360

H₂NO

nitroxide

²B₁

C_2v

361

H₂NO

nitroxide

²A^'

C_s

362

H₂O₂

Hydrogen peroxide

¹A

C₂

363

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

364

H₂OO

water oxide

365

HOSH

hydrogen thioperoxide

366

H₂S₂

Disulfane

¹A

C₂

367

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

368

H₂Se₂

hydrogen diselenide

369

CH₂OH

Hydroxymethyl radical

²A

C₁

370

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

371

CH₃O^-

methoxy anion

¹A₁

C_3v

372

CH₃O⁺

Methoxy cation

³A₁

C_3v

373

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

374

NH₂OH

hydroxylamine

¹A^'

C_s

375

NH₂OH⁺

Hydroxylamine cation

376

NH₂SH

Thiohydroxylamine

377

NH₂SH

Thiohydroxylamine

378

NH₃S

sulfidoazane

379

CH₃OH

Methyl alcohol

¹A^'

C_s

380

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

381

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

382

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

383

CH₃SH

Methanethiol

¹A^'

C_s

384

CH₃SH⁺

Methanethiol cation

²A^"

C_s

385

SiH₃OH

silanol

386

NH₂OH₂⁺

protonated hydroxylamine

387

NH₃OH⁺

N-protonated hydroxylamine

388

H₂OH₂O

water dimer

¹A^'

C_s

389

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

390

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

391

LiF

lithium fluoride

¹Σ

C_∞v

392

LiCl

lithium chloride

¹Σ

C_∞v

393

NaF

sodium fluoride

¹Σ

C_∞v

394

NaF⁺

sodium fluoride cation

²Σ

C_∞v

395

NaCl

Sodium Chloride

¹Σ

C_∞v

396

LiBr

Lithium Bromide

¹Σ

C_∞v

397

LiF⁺

lithium fluoride cation

²Π

C_∞v

398

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

399

TiCl

Titanium Monochloride

⁴Σ

C_∞v

400

ZnF

Zinc monofluoride

²Σ

C_∞v

401

CaBr

Calcium monobromide

402

Boron monofluoride

¹Σ

C_∞v

403

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

404

AlCl

Aluminum monochloride

¹Σ

C_∞v

405

ScF

Scandium monofluoride

¹Σ

C_∞v

406

GaF

Gallium monofluoride

¹Σ

C_∞v

407

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

408

AlBr

Aluminum monobromide

409

GaCl

Gallium monochloride

¹Σ_G

C_∞v

410

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

411

GaBr

Gallium monobromide

412

Fluoromethylidyne

²Π

C_∞v

413

SiF

silicon monofluoride

²Π

C_∞v

414

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

415

SiCl

Clorosilylidyne

²Π

C_∞v

416

CBr

Carbon monobromide

²Π

C_∞v

417

GeF

Germanium monofluoride

²Π

C_∞v

418

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

419

GeCl

Germanium monochloride

²Π

C_∞v

420

GeCl⁺

Germanium monochloride cation

421

SiBr

Silicon monobromide

²Π

C_∞v

422

SiBr⁺

Silicon monobromide cation

423

NCl

nitrogen monochloride

³Σ

C_∞v

424

AsF

Arsenic monofluoride

³Σ

C_∞v

425

AsCl

Arsenic monochloride

³Σ

C_∞v

426

PBr

Phosphorus monobromide

427

Oxygen monofluoride

²Π

C_∞v

428

ClO

Monochlorine monoxide

²Π

C_∞v

429

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

430

Monosulfur monofluoride

²Π

C_∞v

431

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

432

SCl

sulfur monochloride

²Π

C_∞v

433

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

434

BrO

Bromine monoxide

²Π

C_∞v

435

BrO⁺

Bromine monoxide cation

436

SeF

Selenium monofluoride

²Π

C_∞v

437

SBr

Sulfur monobromide radical

438

SBr⁺

Sulfur monobromide cation

439

SeCl

Selenium monochloride

²Π

C_∞v

440

SeBr

Selenium monobromide

441

BrCl

Bromine monochloride

¹Σ

C_∞v

442

F₂

Fluorine diatomic

¹Σ_g

D_∞h

443

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

444

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

445

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

446

ClF⁺

clorine monofluoride cation

²Π

C_∞v

447

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

448

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

449

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

450

BrF

Bromine monofluoride

¹Σ

C_∞v

451

Br₂

Bromine diatomic

¹Σ_g

D_∞h

452

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

453

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

454

HCF

Fluoromethylene

¹A^'

C_s

455

HCF

Fluoromethylene

³A^"

C_s

456

HSiF

fluorosilylene

457

HSiCl

Chlorosilylene

458

HSiBr

monobromosilylene

459

HOF

Hypofluorous acid

¹A^'

C_s

460

HOCl

hypochlorous acid

¹A^'

C_s

461

HOCl⁺

hypochlorous acid cation

462

HOBr

Hypobromous acid

¹A^'

C_s

463

F₂H⁺

Fluorine, protonated

¹A^'

C_s

464

ClFH⁺

Chlorine fluoride, F-protonated

465

FClH⁺

Chlorine fluoride, Cl-protonated

466

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

467

CH₂Br

bromomethyl radical

468

CH₂F

fluoromethyl radical

²A

C_s

469

CH₂F⁺

fluoromethyl cation

470

CH₂Cl⁺

chloromethyl cation

471

CH₂Cl

chloromethyl radical

²A^'

C_s

472

CH₂Cl

chloromethyl radical

²B₁

C_2v

473

NH₂Cl

chloramine

¹A^'

C_s

474

CH₃F⁺

methyl fluoride cation

475

CD₃F

methylfluoride-d3

¹A₁

C_3v

476

CH₃F

Methyl fluoride

¹A₁

C_3v

477

CH₃Cl

Methyl chloride

¹A₁

C_3v

478

CH₃Cl⁺

Methyl chloride cation

479

SiH₃F

monofluorosilane

¹A₁

C_3v

480

SiH₃Cl

chlorosilane

¹A₁

C₁

481

CH₃Br

methyl bromide

¹A₁

C_3v

482

GeH₃F

monofluorogermane

483

GeH₃Cl

monochlorogermane

484

SiH₃Br

bromosilane

¹A₁

C_3v

485

NH₃Cl⁺

protonated monochloroammonia

486

CH₃ClH⁺

methyl chloride, protonated

487

NH₄Cl

Ammonium chloride

488

LiNe⁺

Lithium Neon cation

489

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

490

Ar₂

Argon diatomic

¹S_g

D_∞h

491

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

492

Li₃

Lithium trimer

²B₂

C_2v

493

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

494

C₃

carbon trimer

¹Σ_g

D_∞h

495

C₃

carbon trimer

¹A₁

C_2v

496

SiC₂

Silicon dicarbide

497

C₃H₃

cyclopropenyl radical

²A^'

C_s

498

C₃H₄

cyclopropene

¹A₁

C_2v

499

CH₂CCH₂

allene

¹A₁

D_2d

500

CH₃CCH

propyne

¹A^'

C_3v

501

C₃H₅

Allyl radical

²A₂

C_2v

502

C₃H₅

Allyl radical

²A^"

C_s

503

C₃H₆

Cyclopropane

¹A₁^'

D_3h

504

CH₂CHCH₃

Propene

¹A^'

C_s

505

C₃H₇

n-Propyl radical

²A^"

C₁

506

C₃H₇⁺

cyclopropane, protonated

507

CH₃CHCH₃

Isopropyl radical

²A

C₂

508

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

509

C₃H₈

Propane

¹A₁

C_2v

510

Si₃H₈

trisilane

511

LiCN

lithium cyanide

¹Σ

C*V LiCN

512

LiCN

lithium cyanide

¹A^'

C_s

513

LiCN

lithium cyanide

¹Σ

C*V LiNC

514

NaCN

Sodium Cyanide

¹Σ

C_∞v

515

NaCN

Sodium Cyanide

¹A

C_s

516

NaCN

Sodium Cyanide

¹Σ

C_∞v

517

ZnCN

Zinc monocyanide

²Σ

C_∞v

518

ZnNC

Zinc isocyanide

²Σ

C_∞v

519

AlCN

Aluminum monocyanide

520

AlNC

Aluminum isocyanide

521

CNN

Diazocarbene

522

N₃

azide radical

²Π_g

D_∞h

523

N₃⁺

azide cation

³Σ_g

D_∞h

524

N₃⁺

azide cation

³Σ

C_∞v

525

HCCN

cyanomethylene

³A^"

C_s

526

HCCN

cyanomethylene

³Σ

C_∞v

527

HCCN

cyanomethylene

528

HN₃

hydrogen azide

¹A^'

C_s

529

HN₃⁺

Hydrazoic acid cation

530

HNCNH

diiminomethane

¹A

C₂

531

NH₂CN

cyanamide

¹A₁

C_2v

532

HNNNH⁺

1,2-Triazadienium

533

NH₂NN⁺

hydrazoic acid, protonated

534

CH₃CN

Acetonitrile

¹A₁

C_3v

535

CH₃CN^-

acetonitrile anion

²E

C_3v

536

CH₃CN^-

acetonitrile anion

²A^'

C_s

537

CHNCH₂

2H-Azirine

538

CHNHCH

1H-Azirine

539

H₂CCNH

Ethenimine

540

H₂CNCH

methyleneaminomethylene

541

HCCNH₂

Ethynamine

542

HCNCH₂⁺

2H-Azirine cation

543

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

544

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

545

NH₂CNH⁺

cyanamide, cn protonated

546

NH₃CN⁺

cyanamide, amine protonated

547

CH₂CHNH

vinylazine

²A^"

CS cis

548

CH₂CHNH

vinylazine

²A^"

CS trans

549

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

550

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

551

CH₃CH₂NH₂

Ethylamine

552

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

553

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

554

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

555

Li₂O

dilithium oxide

¹Σ_g

D_∞h

556

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

557

Li₂S

dilithium sulfide

¹A₁

C_2v

558

Na₂O

disodium monoxide

¹Σ_g

Linear

559

Na₂O

disodium monoxide

¹A₁

C_2v

560

Na₂S

Sodium sulfide

561

Na₂S

Sodium sulfide

562

LiO₂

Lithium dioxide

563

NaO₂

Sodium superoxide

564

CCO

Dicarbon monoxide

³Σ

C_∞v

565

CCO

Dicarbon monoxide

¹Π

C_∞v

566

NCO

isocyanato radical

²Π

C_∞v

567

N₂O

Nitrous oxide

¹Σ

C_∞v

568

N₂O^-

Nitrous oxide anion

²A^'

C_s

569

CO₂

Carbon dioxide

¹Σ_g

D_∞h

570

OCS

Carbonyl sulfide

¹Σ

C_∞v

571

CS₂

Carbon disulfide

¹Σ_g

D_∞h

572

CS₂^-

Carbon disulfide anion

²A₁

C_2v

573

TiO₂

Titanium dioxide

¹A₁

C_2v

574

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

575

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

576

OCSe

Carbonyl selenide

¹Σ

C_∞v

577

SCSe

Carbon sulfide selenide

578

CSe₂

Carbon diselenide

¹A₁

D_∞h

579

NO₂

Nitrogen dioxide

²A₁

C_2v

580

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

581

NSO

sulfinyl amidogen

582

SNO

Nitrogen oxide sulfide

583

O₃

Ozone

¹A₁

C_s

584

SO₂

Sulfur dioxide

¹A₁

C_2v

585

SSO

Disulfur monoxide

¹A^'

C_s

586

S₃

Sulfur trimer

¹A₁

C_2v

587

S₃

Sulfur trimer

588

S₃⁺

Sulfur trimer cation

²B₂

C_2v

589

SeO₂

Selenium dioxide

¹A₁

C_2v

590

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

591

HCCO

ketenyl radical

²Π

C_∞v

592

HCCO

ketenyl radical

²A^"

C_s

593

HCNO

fulminic acid

¹Σ

C_∞v

594

HCNO

fulminic acid

¹A^'

C_s

595

HNCS

Isothiocyanic acid

596

HNCS

Isothiocyanic acid

597

HSCN

thiocyanic acid

¹A^'

C_s

598

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

599

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

600

HOCO

Hydrocarboxyl radical

¹A^'

cis

601

HOCO

Hydrocarboxyl radical

¹A^'

trans

602

O₃H⁺

protonated ozone

¹A^'

C_s

603

O₃H⁺

protonated ozone

604

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

605

C₂H₂O

Oxirene

¹A₁

C_2v

606

CH₂CO

Ketene

¹A₁

C_2v

607

CH₂CS

Thioketene

608

Be(OH)₂

Beryllium hydroxide

609

Be(OH)₂

Beryllium hydroxide

610

NH₂NO

Nitrosamide

¹A

C₁

611

H₂COO

Dioxymethyl radical

²A^'

C_s

612

H₂COO⁺

dioxymethyl cation

²A^'

C_s

613

HCOOH

Formic acid

¹A^'

C_s

614

HCOOH

Formic acid

615

HSSSH

trisulfane

¹A^'

C_s

616

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

617

BH₃CO

Borane carbonyl

¹A₁

C_3v

618

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

619

CH₂COH⁺

ketene, protonated

620

CH₂NOH

formaldoxime

¹A^'

C_s

621

CH₃NO

nitrosomethane

¹A^'

C_s

622

CHONH₂

formamide

¹A^'

Planar

623

CHONH₂

formamide

¹A

Non-Planar

624

CNOH₃

1,2-oxaziridine

¹A

C₁

625

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

626

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

627

CHSNH₂

thioformamide

628

NHCHSH

Methanimidothioic acid

629

C₂H₄O

Ethylene oxide

¹A₁

C_2v

630

C₂H₄O⁺

ethylene oxide cation

631

CH₃CHO

Acetaldehyde

¹A^'

C_s

632

CH₃CHO⁺

acetaldehyde cation

633

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

634

C₂H₄S

Thiirane

¹A₁

C_2v

635

CH₂CHSH

Ethenethiol

636

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

637

NH₂CHOH⁺

Formamide, O-protonated

638

CH₃SSH

Hydrogen methyl disulfide

639

HSCH₂SH

Methanedithiol

640

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

641

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

642

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

643

NH₂CH₂OH

aminomethanol

644

CH₃CH₂OH

Ethanol

¹A^'

C_s

645

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

646

CH₃CH₂SH

ethanethiol

¹A^'

C_s

647

CH₃CH₂SH

ethanethiol

¹A

C₁

648

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

649

CH₃SCH₃⁺

dimethyl sulfide cation

650

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

651

CuF₂

Copper difluoride

²Π_g

D_∞h

652

CNF

iso cyanogen fluoride

¹Σ

C_∞v

653

BrCN

Cyanogen bromide

¹Σ

C_∞v

654

FBO

Boron monofluoride monoxide

655

BeBr₂

Beryllium bromide

656

CaBr₂

Calcium dibromide

657

FCO

Carbonyl fluoride

²A^'

C_s

658

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

659

ClCO

carbonyl monochloride

²A^'

C_s

660

BF₂

Boron difluoride radical

²A₁

C_2v

661

FNO

Nitrosyl fluoride

¹A^'

C_s

662

ClNO

Nitrosyl chloride

¹A^'

C_s

663

FNS

Thionitrosyl fluoride

¹A^'

C_s

664

FSN

Thiazyl fluoride

¹A^'

C_s

665

OPCl

Phosphorus oxychloride

666

CF₂

Difluoromethylene

¹A₁

D_∞h

667

CFCl

chlorofluoromethylene

¹A^'

C_s

668

SiF₂

Silicon difluoride

¹A₁

C_2v

669

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

670

GeCl₂

Germanium dichloride

¹A₁

C_2v

671

CBr₂

dibromomethylene

¹A₁

C_2v

672

CBr₂

dibromomethylene

³B₁

C_2v

673

FOO⁺

Fluorine dioxide cation

674

OClO

Chlorine dioxide

²B₁

D_∞h

675

OClO^-

Chlorine dioxide anion

¹A^'

C_s

676

ClSO

Sulfur chloride oxide

²A^"

C_s

677

BrOO

Bromine dioxide

678

OBrO

Bromine dioxide radical

²B₁

C_2v

679

PF₂

Phosphorus difluoride

680

PF₂⁺

Phosphorus difluoride cation

681

FClO

chlorosyl fluoride

¹A^'

C_s

682

ClOF

Chlorine hypofluorite

¹A^'

C_s

683

SF₂

sulfur difluoride

¹A₁

C_2v

684

SeF₂

Selenium difluoride

685

SeCl₂

Selenium Dichloride

686

SBr₂

Sulfur dibromide

687

SeBr₂

Selenium dibromide

688

Br₃^-

tribromide anion

689

SFCl

Sulfur chloride fluoride

690

HCCF

Fluoroacetylene

¹Σ

C_∞v

691

HCCCl

Chloroacetylene

¹Σ

C_∞v

692

HCCBr

bromoacetylene

¹Σ

C_∞v

693

HFCO⁺

formyl fluoride cation

²A^'

C_s

694

CHCl₂

dichloromethyl radical

²B₁

C_2v

695

CHCl₂

dichloromethyl radical

²A^'

C_s

696

CHF₂

difluoromethyl radical

²A

C_s

697

CHF₂⁺

difluoromethyl cation

698

CHFCl

Chlorofluoromethyl radical

699

CHFCl⁺

Chlorofluoromethyl cation

700

CHCl₂⁺

dichloromethyl cation

701

CHBr₂

dibromomethyl radical

702

NHF₂

difluoramine

703

NHCl₂

dichloroamine

704

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

705

SiH₂F₂

difluorosilane

706

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

707

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

708

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

709

CH₂Br₂

dibromomethane

¹A₁

C_2v

710

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

711

CH₃MgBr

Methyl Magnesium Bromide

712

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

713

CH₂FOH

fluoromethanol

714

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

715

CHClCH₃

1-chloroethyl radical

²A

C₁

716

C₂H₅Br

Ethyl bromide

¹A^'

C_s

717

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

718

C₄

Carbon tetramer

³Σ_g

D_∞h

719

C₄

Carbon tetramer

720

C₄H₂

Diacetylene

¹Σ_g

D_∞h

721

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

722

C₄H₄

Tetrahedrane

723

C₄H₆

1-Methylcyclopropene

¹A

C₁

724

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

725

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

726

C₄H₈

methylcyclopropane

¹A^'

C_s

727

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

728

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

729

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

730

Li₃N

trilithium nitride

¹A^'

D_3h

731

Li₃N

trilithium nitride

¹A₁

C_3v

732

C₂N₂

Cyanogen

¹Σ_g

D_∞h

733

As₄

Arsenic tetramer

¹A₁

T_d

734

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

735

H₂CNCN

cyanamide, methylene

736

HNCCNH

Ethenediimine

737

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

738

CH₃N₃

methyl azide

¹A^'

C_s

739

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

740

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

741

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

742

C₂H₅CN

ethyl cyanide

¹A^'

C_s

743

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

744

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

745

H₂NCHCHNH₂

diaminoethylene

746

CH₇N₃

triaminomethane

747

C₄H₈

cyclobutane

¹A₁

D_2d

748

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

749

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

750

N(SiH₃)₃

trisilylamine

751

(CH₃)₃NH⁺

protonated trimethyl amine

752

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

753

C₃O

Tricarbon monoxide

¹Σ

C_∞v

754

ONNO

NO dimer

¹A_g

trans C2H

755

ONNO

NO dimer

¹A₁

cis C2V

756

S₂N₂

Disulfur dinitride

¹A_G

D_2h

757

CS₃^--

Carbonotrithioate

758

NO₃^-

nitrate anion

¹A₁^'

D_3h

759

SO₃

Sulfur trioxide

¹A₁^'

D_3h

760

SO₃^--

Sulfate dianion

761

S₄

Sulfur tetramer

762

S₄

Sulfur tetramer

763

S₄

Sulfur tetramer

764

HNO₃

Nitric acid

¹A^'

C_s

765

NH₂NO₂

nitramide

¹A^'

C_s

766

C₃H₂O

Propadienal

767

C₃H₂O

Propadienal

768

C₂H₂O₂

Ethanedial

¹A_g

C_2h

769

H₂SO₃

Sulfurous acid

¹A^'

C_s

770

C₂H₃NO

Nitrosoethylene

771

CH₃NCO

methylisocyante

772

HOCH₂CN

cyanomethanol

773

CH₃NO₂

Methane, nitro-

¹A^'

C_s

774

NH₂COOH

Carbamic acid

¹A^'

C_s

775

NH₂COOH

Carbamic acid

¹A

C₁

776

H₃AlO₃

Aluminum hydroxide

777

CH₂CHCHO

Acrolein

¹A^'

C_s

778

CH₂CHCHO

Acrolein

779

NH₂CONH₂

Urea

¹A₁

C_2v

780

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

781

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

782

CH₃COCH₂

Acetonyl radical

²A^"

C_s

783

CH₂C(OH)NH₂

1-amino vinyl alchohol

784

CH₃C(OH)=NH

Ethaninidic acid

785

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

786

HCONHCH₃

N-methylformamide

¹A^'

CS cis

787

HCONHCH₃

N-methylformamide

¹A^'

CS trans

788

CH₃CSNH₂

Ethanethioamide

789

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

790

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

791

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

792

C₃H₅OH

Cyclopropanol

¹A

C₁

793

C₃H₆O

2-Propen-1-ol

¹A

C₁

794

C₃H₆O

Acetone enol

¹A^'

C_s

795

C₃H₆O

Oxetane

¹A₁

C_2v

796

C₃H₆O

Oxetane

¹A^'

C_s

797

CH₃CH₂CHO

Propanal

¹A^'

C_s

798

CH₃COCH₃

Acetone

¹A₁

C_2v

799

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

800

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

801

C₃H₇OH

1-Propanol

802

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

803

Li₂F₂

Lithium fluoride dimer

804

FNO₂

Nitryl fluoride

¹A₁

C_2v

805

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

806

ClONO

chlorine nitrite

¹A^'

CS cis

807

CF₂O

Carbonic difluoride

¹A₁

C_2v

808

CF₂O⁺

Carbonic difluoride cation

809

BF₃⁺

boron trifluoride cation

²B₂

C_2v

810

BF₃⁺

boron trifluoride cation

811

BClF₂

Chlorodifluoroborane

812

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

813

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

814

BCl₃⁺

Boron Trichloride cation

815

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

816

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

817

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

818

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

819

CF₂Cl

difluorochloromethyl radical

820

SiF₃

Silicon trifluoride radical

²A₁

C_3v

821

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

822

CFCl₂

dichlorofluoromethyl radical

823

CBr₃

tribromomethyl radical

824

ClO₂F

Chloryl fluoride

¹A^'

C_s

825

ClOOCl

Dichlorine dioxide

¹A

C₂

826

SSCl₂

Thiothionyl chloride

827

NF₃

Nitrogen trifluoride

¹A₁

C_3v

828

NCl₃

nitrogen trichloride

¹A₁

C_3v

829

AsCl₃

Arsenous trichloride

¹A₁

C_3v

830

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

831

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

832

ClF₃

Chlorine trifluoride

¹A₁

C_2v

833

HClO₃

Chloric Acid

¹A^'

C_s

834

HClO₃

Chloric Acid

¹A

C₁

835

CHF₃

Methane, trifluoro-

¹A₁

C_3v

836

SiHF₃

trifluorosilane

837

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

838

CHFClBr

fluorochlorobromomethane

¹A

C₁

839

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

840

CHBr₂F

dibromofluoromethane

841

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

842

AsF₃H⁺

Arsenic trifluoride, protonated

843

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

844

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

845

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

846

CHBrCHBr

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

847

CHBrCHBr

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

848

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

849

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

850

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

851

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

852

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

853

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

854

CH₂BrCH₂Cl

1-bromo-2-chloroethane

855

CH₂BrCH₂Cl

1-bromo-2-chloroethane

856

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

857

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

858

CH₂CHCH₂F

Allyl Fluoride

859

CH₂CHCH₂F

Allyl Fluoride

860

CH₃CHCHF

trans-1-Fluoro-1-propene

861

CH₂FCH₂OH

2-fluoroethanol

862

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

863

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

864

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

865

CH₂FCH₂CH₃

1-Fluoropropane

866

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

867

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

868

B₅H₉

pentaborane9

869

C₅H₄

pentatetraene

870

C₅H₆

Propellane

¹A₁

D_3h

871

C₅H₈

Bicyclo[1.1.1]pentane

872

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

873

CH₂N₄

1H-Tetrazole

¹A^'

C_s

874

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

875

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

876

C₄H₄N

pyrrolide radical

²A₂

C_2v

877

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

878

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

879

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

880

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

881

C₄H₅N

Pyrrole

¹A₁

C_2v

882

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

883

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

884

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

885

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

886

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

887

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

888

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

889

B₂O₃

diboron trioxide

890

B₂O₃

diboron trioxide

891

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

892

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

893

HSO₄^-

bisulfate anion

¹A^'

C_s

894

CHOOCHO

diformyl ether

895

C₃H₃NO

Isoxazole

¹A^'

C_s

896

C₃H₃NO

Oxazole

¹A^'

C_s

897

C₃H₃NS

Thiazole

898

C₄H₄O

Furan

¹A₁

C₂

899

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

900

C₄H₄Se

selenophene

901

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

902

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

903

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

904

CH₂CHSCHCH₂

Divinyl sulfide

905

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

906

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

907

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

908

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

909

C₄H₁₀O

1-Butanol

¹A^'

C_s

910

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

911

C₄H₁₀O

Methyl propyl ether

¹A

C₁

912

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

913

C₄H₉SH

1-Butanethiol

914

BrONO₂

Bromine nitrate

¹A^'

C_s

915

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

916

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

917

TiF₄

Titanium tetrafluoride

¹A₁

T_d

918

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

919

GeF₄

Germanium tetrafluoride

¹A₁

T_d

920

CCl₄

Carbon tetrachloride

¹A₁

T_d

921

CBrCl₂F

bromodichlorofluoromethane

922

CBr₂ClF

dibromochlorofluoromethane

923

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

924

CFBr₃

fluorotribromomethane

¹A₁

C_3v

925

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

926

CBr₄

Carbon tetrabromide

¹A₁

T_d

927

SiBr₄

Silicon tetrabromide

¹A₁

T_d

928

GeBr₄

Germanium tetrabromide

929

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

930

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

931

SeF₄

Selenium tetrafluoride

932

SCl₄

Sulfur tetrachloride

933

CH₂ClCCCl

1,3-dichloropropyne

934

CHCl₂CCH

3,3-dichloropropyne

935

CHCl₂CHO

dichloroacetaldehyde

936

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

937

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

938

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

939

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

940

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

941

CH₂FCH₂CH₂F

1,3-difluoropropane

942

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

943

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

944

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

945

C₂H₂N₂O

Furazan

946

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

947

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

948

C₆H₂

hexatriyne

¹Σ_g

D_∞h

949

C₆H₆

Prismane

950

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

951

C₆H₆

Benzene

¹A_1g

D_6h

952

C₆H₆

Benzvalene

¹A₁

C_2v

953

C₆H₆

Dewar Benzene

954

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

955

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

956

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

957

C₆H₈

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

¹A^'

C_2h

958

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

959

C₆H₁₀

3-Hexyne

¹A₁

C_2v

960

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

961

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

962

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

963

C₆H₁₂

hex-1-ene

¹A^'

C_s

964

N₃P₃

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

965

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

966

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

967

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

968

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

969

C₃H₂O₃

vinylene carbonate

970

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

971

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

972

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

973

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

974

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

975

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

976

C₅H₆O

2H-Pyran

977

C₅H₆O

Pentadienal

978

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

979

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

980

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

981

C₅H₈O

Cyclopentanone

¹A

C₂

982

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

983

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

984

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

985

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

986

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

987

C₄F₂

difluorobutadiyne

988

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

989

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

990

C₂ClF₃

Ethene, chlorotrifluoro-

991

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

992

CFClCClF

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

¹A_G

C_2h

993

CFClCFCl

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

¹A₁

C_2v

994

C₂Br₄

tetrabromoethene

995

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

996

SiF₅^-

silicon pentafluoride anion

997

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

998

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

999

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1000

CHFClCHClF

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

¹A_G

C_i

1001

CHFClCHFCl

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

¹A

C₂

1002

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1003

CHCl₂CHCl₂

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

1004

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1005

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1006

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1007

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1008

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1009

C₄H₈O₂

Butanoic acid

¹A

C₁

1010

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1011

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1012

CH(CN)₃

tricyanomethane

1013

HN=C=C(CN)₂

Dicyanoketenimine

1014

C₅H₄O₂

furfural

¹A^'

OCCO cis

1015

C₅H₄O₂

furfural

¹A^'

OCCO trans

1016

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1017

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1018

C₅H₈O₂

Acetylacetone

¹A

C₂

1019

C₇H₁₀

Norbornene

1020

C₆H₁₂O

Oxepane

1021

F₂CCCF₂

tetrafluoroallene

1022

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1023

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1024

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1025

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1026

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1027

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1028

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1029

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1030

C₈H₆

Calicene

¹A₁

C_2v

1031

C₈H₈

cubane

¹A_1G

O_h

1032

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1033

C₈H₁₆

cyclooctane

¹A₁

D_4d

1034

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1035

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1036

S₄N₄

Tetrasulfur tetranitride

1037

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1038

C₅H₉NO₂

Proline

¹A

C₁

1039

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1040

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1041

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1042

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1043

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1044

C₆H₄Cl₂

1,4-dichlorobenzene

1045

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1046

C₉H₂₀

Nonane

¹A₁

C_2v

1047

C(CN)₄

tetracyanomethane

¹A₁

T_d

1048

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1049

C₃F₆

hexafluoropropene

1050

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1051

C₈H₁₈O

1-Octanol

1052

C₁₀H₈

Azulene

¹A₁

C_2v

1053

C₁₀H₈

naphthalene

¹A_g

D_2h

1054

C₁₀H₁₀

bullvalene

1055

C₁₀H₂₂

Decane

¹A_G

C_2h

1056

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1057

C₁₂H₈

biphenylene

¹A_g

D_2h

1058

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1059

S₂F₁₀

disulphur decafluoride

1060

C₁₃H₁₀

Fluorene

1061

C₁₄H₁₄

Bibenzyl

¹A

C₂

1062

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1063

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1064

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1065

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH⁺	Calcium monohydride cation	cah+
45	ZnH	Zinc monohydride	znh
46	BeH₂	beryllium dihydride	beh2
47	CaH₂	Calcium Hydride	cah2
48	ZnH₂	Zinc hydride	znh2
49	B	Boron atom	b
50	B^-	Boron atom anion	b-
51	B⁺	Boron atom cation	b+
52	BH^-	boron monohydride anion	bh-
53	BH⁺	boron monohydride cation	bh+
54	AlH	aluminum monohydride	alh
55	AlH^-	aluminum monohydride anion	alh-
56	AlH⁺	aluminum monohydride cation	alh+
57	BH₂	boron dihydride	bh2
58	BH₂⁺	Boron dihydride cation	bh2+
59	AlH₂	aluminum dihydride	alh2
60	AlH₂^-	aluminum dihydride anion	alh2-
61	AlH₂⁺	aluminum dihydride cation	alh2+
62	BH₃	boron trihydride	bh3
63	BH₃^-	boron trihydride anion	bh3-
64	AlH₃⁺	aluminum trihydride cation	alh3+
65	GaH₃	Gallium trihydride	gah3
66	AlH₄^-	Aluminum tetrahydride anion	alh4-
67	C^-	Carbon atom anion	c-
68	C⁺	Carbon atom cation	c+
69	Si⁺	Silicon atom cation	si+
70	Ti	Titanium atom	ti
71	Ti^-	Titanium atom anion	ti-
72	Ti⁺	Titanium atom cation	ti+
73	Sn	Tin atom	sn
74	Sn⁺	Tin cation	sn+
75	CH^-	methylidyne anion	ch-
76	CH⁺	Methylidyne cation	ch+
77	SiH^-	silicon monohydride anion	sih-
78	SiH₂	silicon dihydride	sih2
79	SiH₂^-	silicon dihydride anion	sih2-
80	SiH₂⁺	silicon dihydride cation	sih2+
81	SiH₃^-	Silyl anion	sih3-
82	CD₄	methane-d4	cd4
83	CH₂D₂	methane-d2	ch2d2
84	CH₃D	methane-d	ch3d
85	CH₄⁺	Methane cation	ch4+
86	CHD₃	methane-d3	chd3
87	SiH₄⁺	Silane cation	sih4+
88	SnH₄	Stannane	snh4
89	N^-	Nitrogen atom anion	n-
90	N⁺	Nitrogen atom cation	n+
91	P^-	Phosphorus atom anion	p-
92	P⁺	Phosphorus atom cation	p+
93	Sb	Antimony atom	sb
94	NH	Imidogen	nh
95	NH^-	Imidogen anion	nh-
96	NH⁺	imidogen cation	nh+
97	PH^-	phosphorus monohydride anion	ph-
98	PH⁺	phosphorus monohydride cation	ph+
99	SbH	Antimony monohydride	sbh
100	ND₂	Amidogen-d2	nd2
101	NH₂^-	amino anion	nh2-
102	PH₂	Phosphino radical	ph2
103	PH₂^-	Phosphino anion	ph2-
104	PH₂⁺	Phosphino cation	ph2+
105	AsH₂	Arsenic dihydride	ash2
106	AsH₂⁺	Arsenic dihydride cation	ash2+
107	ND₃	Ammonia-d3	nd3
108	SbH₃	Stibine	sbh3
109	O^-	Oxygen atom anion	o-
110	O⁺	Oxygen atom cation	o+
111	Cr	Chromium atom	cr
112	Te	Tellurium atom	te
113	Te⁺	Tellurium atom cation	te+
114	DO	Hydroxyl-d	od
115	DS	Mercapto-d	ds
116	TeH	Telluryl radical	teh
117	D₂O	Deuterium oxide	d2o
118	D₂S	Hydrogen sulfide-d2	d2s
119	H₂Te	Hydrogen Telluride	h2te
120	Mn	Manganese atom	mn
121	I	Iodine atom	iodine
122	I^-	Iodine atom anion	iodine-
123	I⁺	Iodine atom cation	iodine+
124	DF	Hydrofluoric acid-d	df
125	DCl	Hydrochloric acid-d	dcl
126	HI	Hydrogen iodide	hi
127	HI⁺	Hydrogen iodide cation	hi+
128	H₂F⁺	dihydrogen fluoride cation	h2f+
129	H₂I⁺	Iodonium	h2i+
130	Ne^-	Neon atom anion	ne-
131	Ne⁺	Neon atom cation	ne+
132	Ar	Argon atom	ar
133	Ar^-	Argon atom anion	ar-
134	Ar⁺	Argon atom cation	ar+
135	Fe	Iron atom	fe
136	Xe	Xenon atom	xe
137	NeH⁺	neon hydrogen cation	neh+
138	XeH⁺	Xenon, protonated	xeh+
139	Co	Cobalt atom	cobalt
140	Ni	Nickel atom	ni
141	Li₂	Lithium diatomic	li2
142	Li₂^-	lithium diatomic anion	li2-
143	NaLi^-	lithium sodium anion	lina-
144	NaLi⁺	lithium sodium cation	lina+
145	LiK	Lithium Potassium	lik
146	NaK	Sodium Potassium	nak
147	NaK⁺	Sodium Potassium diatomic cation	nak+
148	K₂	Potassium diatomic	k2
149	Cu₂	Copper diatomic	cu2
150	LiBe	Lithium Beryllium	libe
151	LiMg	Lithium magnesium	limg
152	NaBe	Sodium Beryllium	nabe
153	NaMg	Sodium Magnesium	namg
154	Be₂^-	Beryllium diatomic anion	be2-
155	Be₂⁺	Beryllium diatomic cation	be2+
156	Mg₂	Magnesium diatomic	mg2
157	Mg₂^-	magnesium diatomic anion	mg2-
158	Mg₂⁺	magnesium diatomic cation	mg2+
159	Ca₂	Calcium diatomic	ca2
160	B₂^-	Boron diatomic anion	b2-
161	Al₂	Aluminum diatomic	al2
162	Al₂^-	aluminum diatomic anion	al2-
163	Al₂⁺	aluminum diatomic cation	al2+
164	LiBH₄	Lithium borohydride	libh4
165	BC^-	boron monocarbide anion	bc-
166	BC⁺	boron monocarbide cation	bc+
167	C₂^-	carbon diatomic anion	c2-
168	SiC^-	silicon monocarbide anion	sic-
169	SiC⁺	silicon monocarbide cation	sic+
170	Si₂	Silicon diatomic	si2
171	Si₂^-	silcon diatomic anion	si2-
172	Si₂⁺	silcon diatomic cation	si2+
173	Ge₂	Germanium diatomic	ge2
174	C₂H⁺	Ethynyl cation	c2h+
175	ZnCH₂	Zinc methylene	znch2
176	CCH₂	vinylidene	vinylidene
177	CuCH₃	monomethyl copper	cuch3
178	ZnCH₃	Zinc monomethyl	znch3
179	CH₃CH	methylmethylene	ch3ch
180	CH₂SiH₂	silaethylene	ch2sih2
181	C₂H₅^-	Ethyl anion	c2h5-
182	C₂H₅⁺	Ethyl cation	c2h5+
183	C₂H₆⁺	ethane cation	c2h6+
184	CH₃SiH₃	methyl silane	ch3sih3
185	GeH₃CH₃	methyl germane	geh3ch3
186	C₂H₇⁺	Ethane, protonated	c2h7+
187	LiN⁺	Lithium Nitride cation	lin+
188	BeN^-	Beryllium mononitride anion	ben-
189	BN^-	boron nitride anion	bn-
190	AlN^-	aluminum mononitride anion	aln-
191	AlN⁺	aluminum mononitride cation	aln+
192	BN⁺	boron nitride cation	bn+
193	AlN	Aluminum nitride	aln
194	CN⁺	Cyano cation	cn+
195	CP	Carbon monophosphide	cp
196	CP^-	carbon monophosphide anion	cp-
197	CP⁺	carbon monophosphide cation	cp+
198	SiN	Silicon nitride	sin
199	SiN^-	silicon mononitride anion	sin-
200	SiN⁺	silicon mononitride cation	sin+
201	SiP^-	Silicon monophosphide anion	sip-
202	SiP⁺	Silicon monophosphide cation	sip+
203	TiN	Titanium mononitride	tin
204	PN^-	phosphorus nitride anion	pn-
205	PN⁺	phosphorus nitride cation	pn+
206	P₂^-	phosphorus diatomic anion	p2-
207	P₂⁺	phosphorus diatomic cation	p2+
208	AsN	Arsenic mononitride	asn
209	AsP	Arsenic monophosphide	asp
210	SbN	Antimony nitride	sbn
211	As₂	Arsenic diatomic	as2
212	HNB	hydrogen nitrogen boron	hnb
213	HNC	hydrogen isocyanide	hnc
214	HCN^-	Hydrogen cyanide anion	hcn-
215	HCP	Phosphaethyne	hcp
216	NNH	Dinitrogen monohydride	nnh
217	HPO	Hydrogen phosphorus oxide	hpo
218	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
219	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
220	H₂CN⁺	hydrocyanonium cation	h2cn+
221	HCNH⁺	N-protonated HCN	hcnh+
222	P₂H₄	Diphosphine	p2h4
223	CH₃PH₂	Methyl phosphine	ch3ph2
224	CH₃NH₃⁺	protonated methylamine	ch3nh3+
225	LiO^-	lithium oxide anion	lio-
226	LiO⁺	lithium oxide cation	lio+
227	NaO^-	sodium oxide anion	nao-
228	NaO⁺	sodium oxide cation	nao+
229	KO	Potassium monoxide	ko
230	KO⁺	Potassium monoxide cation	ko+
231	CuO	Copper Monoxide	cuo
232	BeO	beryllium oxide	beo
233	BeO^-	Beryllium monoxide anion	beo-
234	BeS	beryllium sulfide	bes
235	MgO	magnesium oxide	mgo
236	MgO^-	magnesium oxide anion	mgo-
237	MgO⁺	magnesium oxide cation	mgo+
238	MgS	magnesium sulfide	mgs
239	MgS^-	magnesium sulfide anion	mgs-
240	MgS⁺	magnesium sulfide cation	mgs+
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	alo
247	AlO^-	Aluminum monoxide anion	alo-
248	AlO⁺	aluminum monoxide cation	alo+
249	BS	boron sulfide	bs
250	BS^-	boron monosulfide anion	bs-
251	BS⁺	boron monosulfide cation	bs+
252	AlS	Aluminum sulfide	als
253	AlS^-	aluminum monosulfide anion	als-
254	AlS⁺	aluminum monosulfide cation	als+
255	BO⁺	boron monoxide cation	bo+
256	CS	carbon monosulfide	cs
257	CS^-	carbon monosulfide anion	cs-
258	CS⁺	carbon monosulfide cation	cs+
259	SiO^-	silicon monoxide anion	sio-
260	SiO⁺	silicon monoxide cation	sio+
261	SiS^-	silicon monosulfide anion	sis-
262	SiS⁺	silicon monosulfide cation	sis+
263	CSe^-	Carbon monoselenide anion	cse-
264	CSe⁺	Carbon monoselenide cation	cse+
265	NS^-	nitrogen sulfide anion	ns-
266	NS⁺	nitrogen sulfide cation	ns+
267	PO^-	phosphorus monoxide anion	po-
268	PO⁺	phosphorus monoxide cation	po+
269	PS^-	phosphorus monosulfide anion	ps-
270	PS⁺	phosphorus monosulfide cation	ps+
271	AsO	Arsenic monoxide	aso
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	ses
278	SeS^-	selenium monosulfide anion	ses-
279	SeS⁺	selenium monosulfide cation	ses+
280	TeO	Tellurium monoxide	teo
281	Se₂^-	selenium diatomic anion	se2-
282	Se₂⁺	selenium diatomic cation	se2+
283	Te₂	Tellurium diatomic	te2
284	NaOH	sodium hydroxide	naoh
285	KOH	Potassium hydroxide	koh
286	MgOH	magnesium hydroxide	mgoh
287	CaOH	Calcium monohydroxide	caoh
288	HCS	Thioformyl radical	hcs
289	HCS^-	Thioformyl anion	hcs-
290	HCS⁺	Thioformyl cation	hcs+
291	HNO^-	Nitrosyl hydride anion	hno-
292	HNS	Sulfur imide	hns
293	HNS^-	Sulfur imide anion	hns-
294	HO₂^-	Hydroperoxy anion	ho2-
295	HS₂	Thiosulfeno radical	hs2
296	HOCH	hydroxycarbene	hoch
297	CH₃O	Methoxy radical	ch3o
298	CH₃S	thiomethoxy	ch3s
299	NH₃O	Ammonia Oxide	nh3o
300	H₂POH	Phosphinous acid	h2poh
301	H₃PO	Phosphine oxide	h3po
302	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
303	CH₃SeH	Methane selenol	ch3seh
304	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
305	H₂ONH₃	Water Ammonia Dimer	h2onh3
306	LiCl^-	lithium chloride anion	licl-
307	LiCl⁺	lithium chloride cation	licl+
308	NaF^-	sodium fluoride anion	naf-
309	KF	Potassium Fluoride	kf
310	NaCl^-	sodium chloride anion	nacl-
311	NaCl⁺	sodium chloride cation	nacl+
312	KCl	Potassium Chloride	kcl
313	CuF	Copper monofluoride	cuf
314	LiBr^-	lithium bromide anion	libr-
315	LiBr⁺	lithium bromide cation	libr+
316	CuCl	Copper monochloride	cucl
317	NaBr	Sodium Bromide	nabr
318	NaBr^-	sodium bromide anion	nabr-
319	NaBr⁺	sodium bromide cation	nabr+
320	KBr	Potassium Bromide	kbr
321	LiI	Lithium Iodide	lii
322	NaI	Sodium Iodide	nai
323	KI	Potassium Iodide	ki
324	LiF^-	lithium fluoride anion	lif-
325	BeF	Beryllium monofluoride	bef
326	BeF^-	Beryllium monofluoride anion	bef-
327	BeF⁺	Beryllium monofluoride cation	bef+
328	BeCl	beryllium monochloride	becl
329	MgF	Magnesium monofluoride	mgf
330	MgF^-	magnesium fluoride anion	mgf-
331	CaF	Calcium monofluoride	caf
332	MgCl	magnesium monochloride	mgcl
333	MgCl^-	magnesium monochloride anion	mgcl-
334	MgCl⁺	magnesium monochloride cation	mgcl+
335	CaCl	calcium monochloride	cacl
336	ZnF^-	Zinc monofluoride anion	znf-
337	ZnF⁺	Zinc monofluoride cation	znf+
338	ZnCl	Zinc monochloride	zncl
339	BeCl^-	beryllium monochloride anion	becl-
340	BeCl⁺	beryllium monochloride cation	becl+
341	BF^-	Boron monofluoride anion	bf-
342	BF⁺	Boron monofluoride cation	bf+
343	AlF^-	Aluminum monofluoride anion	alf-
344	AlF⁺	Aluminum monofluoride cation	alf+
345	BCl	boron monochloride	bcl
346	BCl^-	boron monochloride anion	bcl-
347	BCl⁺	boron monochloride cation	bcl+
348	AlCl^-	aluminum monochloride anion	alcl-
349	AlCl⁺	aluminum monochloride cation	alcl+
350	BBr	Boron monobromide	bbr
351	AlI	Aluminum monoiodide	ali
352	CF^-	carbon monofluoride anion	cf-
353	CF⁺	carbon monofluoride cation	cf+
354	CCl	carbon monochloride	ccl
355	CCl^-	carbon monochloride anion	ccl-
356	CCl⁺	carbon monochloride cation	ccl+
357	SiF^-	silicon monofluoride anion	sif-
358	SiCl^-	silicon monochloride anion	sicl-
359	SiCl⁺	silicon monochloride cation	sicl+
360	NF	nitrogen fluoride	nf
361	NF^-	nitrogen monofluorine anion	nf-
362	NF⁺	nitrogen monofluoirde cation	nf+
363	NCl^-	nitrogen monochloride anion	ncl-
364	NCl⁺	nitrogen monochloride cation	ncl+
365	PF	phosphorus monofluoride	pf
366	PF^-	phosphorus monofluoride anion	pf-
367	PF⁺	phosphorus monofluoride cation	pf+
368	PCl	phosphorus chloride	pcl
369	PCl^-	phosphorus monochloride anion	pcl-
370	PCl⁺	phosphorus monochloride cation	pcl+
371	SbF	Antimony monofluoride	sbf
372	SbCl	Antimony monochloride	sbcl
373	FO^-	flourine oxide anion	fo-
374	FO⁺	fluorine monoxide cation	fo+
375	ClO^-	chlorine monoxide anion	clo-
376	SF^-	sulfur monofluoride anion	sf-
377	SCl^-	sulfur monochloride anion	scl-
378	BrO^-	Bromine monoxide anion	bro-
379	IO	Iodine monoxide	io
380	ClF^-	clorine monofluoride anion	clf-
381	BrF^-	bromine fluoride anion	brf-
382	BrF⁺	bromine fluoride cation	brf+
383	BrCl^-	bromine chloride anion	brcl-
384	BrCl⁺	bromine chloride cation	brcl+
385	IF	Iodine monofluoride	if
386	ICl	Iodine monochloride	icl
387	IBr	Iodine monobromide	ibr
388	I₂	Iodine diatomic	i2
389	I₂⁺	Iodine diatomic cation	i2+
390	HCCl	Chloromethylene	hccl
391	CHBr	bromomethylene	chbr
392	DOCl	Hypochlorous acid-d	docl
393	HOI	Hypoiodous acid	hoi
394	FHF	Hydrogen difluoride	fhf
395	FHF^-	Hydrogen difluoride anion	fhf-
396	NH₂F	monofluoroamine	nh2f
397	H₂F₂	Hydrogen fluoride dimer	h2f2
398	CD₃Cl	methyl chloride d3	cd3cl
399	CH₃I	methyl iodide	ch3i
400	SiH₃I	Silyl Iodide	sih3i
401	Ne₂	Neon diatomic	ne2
402	C₃⁺	carbon trimer cation	c3+
403	C₃H₃	Propargyl radical	propargyl
404	C₃H₃^-	Propargyl anion	c3h3-
405	C₃H₃⁺	cyclopropenyl cation	cpr+
406	C₃H₃⁺	Propargyl cation	c3h3+
407	C₃H₅⁺	Allyl cation	allyl+
408	Zn(CH₃)₂	dimethyl zinc	dmz
409	SiH₂(CH₃)₂	dimethylsilane	dms
410	KCN	Potassium cyanide	kcn
411	CuCN	Copper cyanide	cucn
412	CN₂	3H-Diazirin-3-ylidene	cn2
413	N₃^-	azide anion	n3-
414	HCNN	diazomethyl radical	hcnn
415	CH₂N₂	diazirine	ch2n2
416	CH₂NN	diazomethane	ch2nn
417	CH₃CN⁺	Acetonitrile cation	ch3cn+
418	CH₃NC	methyl isocyanide	ch3nc
419	NHCHNH₂	aminomethanimine	cn2h4
420	C₂H₅N	Aziridine	c2h5n
421	CH₂CHNH₂	aminoethene	aminoethene
422	CH₂NCH₃	N-methylmethanimine	nmm
423	CH₃CHNH	ethanimine	ethanimine
424	NH₂BHNH₂	diaminoborane	nh2bhnh2
425	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
426	CH₃NHCH₃	Dimethylamine	ch3nhch3
427	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
428	Li₂O⁺	dilithium oxide cation	li2o+
429	CNO^-	fulminate	cno-
430	NCO^-	cyanate	nco-
431	SCN	thiocyanato radical	scn
432	SCN^-	thiocyanide anion	scn-
433	BO₂	Boron dioxide	bo2
434	BO₂^-	Boron dioxide anion	bo2-
435	BO₂⁺	Boron dioxide cation	bo2+
436	N₂O⁺	Nitrous oxide cation	n2o+
437	NNS	Nitrogen sulfide	nns
438	PPO	Phosphorus oxide phosphide	ppo
439	CO₂^-	Carbon dioxide anion	co2-
440	CO₂⁺	Carbon dioxide cation	co2+
441	OCS⁺	Carbonyl sulfide cation	cos+
442	SiO₂	silicon dioxide	sio2
443	CS₂⁺	Carbon disulfide cation	cs2+
444	GeS₂	Germanium disulfide	ges2
445	SCTe	Carbon sulfide Telluride	scte
446	NO₂^-	Nitrogen dioxide anion	no2-
447	PO₂	Phosphorus dioxide	po2
448	PO₂^-	Phosphorus dioxide anion	po2-
449	PO₂⁺	Phosphorus dioxide cation	po2+
450	O₃^-	Ozone anion	o3-
451	O₃⁺	Ozone cation	o3+
452	SO₂^-	Sulfur dioxide anion	so2-
453	SO₂⁺	Sulfur dioxide cation	so2+
454	S₃^-	Sulfur trimer anion	s3-
455	TeO₂	Tellurium Dioxide	teo2
456	CS₂H⁺	Carbon disulfide, protonated	cs2h+
457	HNCO	Isocyanic acid	hnco
458	HOCN	cyanic acid	hocn
459	HCO₂^-	formate anion	hco2-
460	HNNO	nitrosoazane	hnno
461	HOCO⁺	Hydrocarboxyl cation	hoco+
462	HNO₂	Nitrous acid	hno2
463	HNO₂⁺	nitrous acid cation	hno2+
464	CH₂CO⁺	Ketene cation	ch2co+
465	HCCOH	ethynol	hccoh
466	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
467	CH₂O₂	Dioxirane	diox
468	H₂O₃	Hydrogen trioxide	h2o3
469	NaOCH₃	Sodium methoxide	naoch3
470	CH₂CHO	Vinyloxy radical	ch2cho
471	CH₃CO	Acetyl radical	ch3co
472	CH₃CO^-	Acetyl anion	ch3co-
473	CH₃CO⁺	acetyl cation	ch3co+
474	CH₂OOH	CH2OOH radical	ch2ooh
475	CH₃OO	methylperoxy radical	ch3oo
476	CH₃OO^-	methylperoxy anion	ch3oo-
477	CH₃OO⁺	methylperoxy cation	ch3oo+
478	CH₂CHOH	ethenol	ch2choh
479	H₂CONH₂⁺	protonated formamide	h2conh2+
480	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
481	CH₂(OH)₂	methanediol	ch2o2h2
482	CH₃OOH	Methyl peroxide	ch3ooh
483	H₂OH₂CO	water formaldehyde dimer	h2oh2co
484	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
485	CH₃CH₂O	Ethoxy radical	ethoxy
486	CH₃OCH₂	methoxymethyl radical	ch3och2
487	CH₃OHH₂O	methanol water dimer	ch3ohh2o
488	H₂OCH₃OH	water methanol dimer	h2och3oh
489	ZnF₂	Zinc difluoride	znf2
490	FCN	Cyanogen fluoride	fcn
491	ClCN	chlorocyanogen	clcn
492	ICN	Cyanogen iodide	icn
493	BeF₂	Beryllium fluoride	bef2
494	MgF₂	Magnesium fluoride	mgf2
495	BeCl₂	Beryllium chloride	becl2
496	MgCl₂	Magnesium dichloride	mgcl2
497	CaCl₂	Calcium Chloride	cacl2
498	ZnCl₂	Zinc dichloride	zncl2
499	CaF₂	Calcium difluoride	caf2
500	BrNO	Nitrosyl bromide	brno

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

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

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

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 cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

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

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

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

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

100

ND₂

Amidogen-d2

nd2

101

NH₂^-

amino anion

nh2-

102

PH₂

Phosphino radical

ph2

103

PH₂^-

Phosphino anion

ph2-

104

PH₂⁺

Phosphino cation

ph2+

105

AsH₂

Arsenic dihydride

ash2

106

AsH₂⁺

Arsenic dihydride cation

ash2+

107

ND₃

Ammonia-d3

nd3

108

SbH₃

Stibine

sbh3

109

O^-

Oxygen atom anion

110

O⁺

Oxygen atom cation

111

Chromium atom

112

Tellurium atom

113

Te⁺

Tellurium atom cation

te+

114

Hydroxyl-d

115

Mercapto-d

116

TeH

Telluryl radical

teh

117

D₂O

Deuterium oxide

d2o

118

D₂S

Hydrogen sulfide-d2

d2s

119

H₂Te

Hydrogen Telluride

h2te

120

Manganese atom

121

Iodine atom

iodine

122

I^-

Iodine atom anion

iodine-

123

I⁺

Iodine atom cation

iodine+

124

Hydrofluoric acid-d

125

DCl

Hydrochloric acid-d

dcl

126

Hydrogen iodide

127

HI⁺

Hydrogen iodide cation

hi+

128

H₂F⁺

dihydrogen fluoride cation

h2f+

129

H₂I⁺

Iodonium

h2i+

130

Ne^-

Neon atom anion

ne-

131

Ne⁺

Neon atom cation

ne+

132

Argon atom

133

Ar^-

Argon atom anion

ar-

134

Ar⁺

Argon atom cation

ar+

135

Iron atom

136

Xenon atom

137

NeH⁺

neon hydrogen cation

neh+

138

XeH⁺

Xenon, protonated

xeh+

139

Cobalt atom

cobalt

140

Nickel atom

141

Li₂

Lithium diatomic

li2

142

Li₂^-

lithium diatomic anion

li2-

143

NaLi^-

lithium sodium anion

lina-

144

NaLi⁺

lithium sodium cation

lina+

145

LiK

Lithium Potassium

lik

146

NaK

Sodium Potassium

nak

147

NaK⁺

Sodium Potassium diatomic cation

nak+

148

K₂

Potassium diatomic

149

Cu₂

Copper diatomic

cu2

150

LiBe

Lithium Beryllium

libe

151

LiMg

Lithium magnesium

limg

152

NaBe

Sodium Beryllium

nabe

153

NaMg

Sodium Magnesium

namg

154

Be₂^-

Beryllium diatomic anion

be2-

155

Be₂⁺

Beryllium diatomic cation

be2+

156

Mg₂

Magnesium diatomic

mg2

157

Mg₂^-

magnesium diatomic anion

mg2-

158

Mg₂⁺

magnesium diatomic cation

mg2+

159

Ca₂

Calcium diatomic

ca2

160

B₂^-

Boron diatomic anion

b2-

161

Al₂

Aluminum diatomic

al2

162

Al₂^-

aluminum diatomic anion

al2-

163

Al₂⁺

aluminum diatomic cation

al2+

164

LiBH₄

Lithium borohydride

libh4

165

BC^-

boron monocarbide anion

bc-

166

BC⁺

boron monocarbide cation

bc+

167

C₂^-

carbon diatomic anion

c2-

168

SiC^-

silicon monocarbide anion

sic-

169

SiC⁺

silicon monocarbide cation

sic+

170

Si₂

Silicon diatomic

si2

171

Si₂^-

silcon diatomic anion

si2-

172

Si₂⁺

silcon diatomic cation

si2+

173

Ge₂

Germanium diatomic

ge2

174

C₂H⁺

Ethynyl cation

c2h+

175

ZnCH₂

Zinc methylene

znch2

176

CCH₂

vinylidene

177

CuCH₃

monomethyl copper

cuch3

178

ZnCH₃

Zinc monomethyl

znch3

179

CH₃CH

methylmethylene

ch3ch

180

CH₂SiH₂

silaethylene

ch2sih2

181

C₂H₅^-

Ethyl anion

c2h5-

182

C₂H₅⁺

Ethyl cation

c2h5+

183

C₂H₆⁺

ethane cation

c2h6+

184

CH₃SiH₃

methyl silane

ch3sih3

185

GeH₃CH₃

methyl germane

geh3ch3

186

C₂H₇⁺

Ethane, protonated

c2h7+

187

LiN⁺

Lithium Nitride cation

lin+

188

BeN^-

Beryllium mononitride anion

ben-

189

BN^-

boron nitride anion

bn-

190

AlN^-

aluminum mononitride anion

aln-

191

AlN⁺

aluminum mononitride cation

aln+

192

BN⁺

boron nitride cation

bn+

193

AlN

Aluminum nitride

aln

194

CN⁺

Cyano cation

cn+

195

Carbon monophosphide

196

CP^-

carbon monophosphide anion

cp-

197

CP⁺

carbon monophosphide cation

cp+

198

SiN

Silicon nitride

sin

199

SiN^-

silicon mononitride anion

sin-

200

SiN⁺

silicon mononitride cation

sin+

201

SiP^-

Silicon monophosphide anion

sip-

202

SiP⁺

Silicon monophosphide cation

sip+

203

TiN

Titanium mononitride

tin

204

PN^-

phosphorus nitride anion

pn-

205

PN⁺

phosphorus nitride cation

pn+

206

P₂^-

phosphorus diatomic anion

p2-

207

P₂⁺

phosphorus diatomic cation

p2+

208

AsN

Arsenic mononitride

asn

209

AsP

Arsenic monophosphide

asp

210

SbN

Antimony nitride

sbn

211

As₂

Arsenic diatomic

as2

212

HNB

hydrogen nitrogen boron

hnb

213

HNC

hydrogen isocyanide

hnc

214

HCN^-

Hydrogen cyanide anion

hcn-

215

HCP

Phosphaethyne

hcp

216

NNH

Dinitrogen monohydride

nnh

217

HPO

Hydrogen phosphorus oxide

hpo

218

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

219

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

220

H₂CN⁺

hydrocyanonium cation

h2cn+

221

HCNH⁺

N-protonated HCN

hcnh+

222

P₂H₄

Diphosphine

p2h4

223

CH₃PH₂

Methyl phosphine

ch3ph2

224

CH₃NH₃⁺

protonated methylamine

ch3nh3+

225

LiO^-

lithium oxide anion

lio-

226

LiO⁺

lithium oxide cation

lio+

227

NaO^-

sodium oxide anion

nao-

228

NaO⁺

sodium oxide cation

nao+

229

Potassium monoxide

230

KO⁺

Potassium monoxide cation

ko+

231

CuO

Copper Monoxide

cuo

232

BeO

beryllium oxide

beo

233

BeO^-

Beryllium monoxide anion

beo-

234

BeS

beryllium sulfide

bes

235

MgO

magnesium oxide

mgo

236

MgO^-

magnesium oxide anion

mgo-

237

MgO⁺

magnesium oxide cation

mgo+

238

MgS

magnesium sulfide

mgs

239

MgS^-

magnesium sulfide anion

mgs-

240

MgS⁺

magnesium sulfide cation

mgs+

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

alo

247

AlO^-

Aluminum monoxide anion

alo-

248

AlO⁺

aluminum monoxide cation

alo+

249

boron sulfide

250

BS^-

boron monosulfide anion

bs-

251

BS⁺

boron monosulfide cation

bs+

252

AlS

Aluminum sulfide

als

253

AlS^-

aluminum monosulfide anion

als-

254

AlS⁺

aluminum monosulfide cation

als+

255

BO⁺

boron monoxide cation

bo+

256

carbon monosulfide

257

CS^-

carbon monosulfide anion

cs-

258

CS⁺

carbon monosulfide cation

cs+

259

SiO^-

silicon monoxide anion

sio-

260

SiO⁺

silicon monoxide cation

sio+

261

SiS^-

silicon monosulfide anion

sis-

262

SiS⁺

silicon monosulfide cation

sis+

263

CSe^-

Carbon monoselenide anion

cse-

264

CSe⁺

Carbon monoselenide cation

cse+

265

NS^-

nitrogen sulfide anion

ns-

266

NS⁺

nitrogen sulfide cation

ns+

267

PO^-

phosphorus monoxide anion

po-

268

PO⁺

phosphorus monoxide cation

po+

269

PS^-

phosphorus monosulfide anion

ps-

270

PS⁺

phosphorus monosulfide cation

ps+

271

AsO

Arsenic monoxide

aso

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

ses

278

SeS^-

selenium monosulfide anion

ses-

279

SeS⁺

selenium monosulfide cation

ses+

280

TeO

Tellurium monoxide

teo

281

Se₂^-

selenium diatomic anion

se2-

282

Se₂⁺

selenium diatomic cation

se2+

283

Te₂

Tellurium diatomic

te2

284

NaOH

sodium hydroxide

naoh

285

KOH

Potassium hydroxide

koh

286

MgOH

magnesium hydroxide

mgoh

287

CaOH

Calcium monohydroxide

caoh

288

HCS

Thioformyl radical

hcs

289

HCS^-

Thioformyl anion

hcs-

290

HCS⁺

Thioformyl cation

hcs+

291

HNO^-

Nitrosyl hydride anion

hno-

292

HNS

Sulfur imide

hns

293

HNS^-

Sulfur imide anion

hns-

294

HO₂^-

Hydroperoxy anion

ho2-

295

HS₂

Thiosulfeno radical

hs2

296

HOCH

hydroxycarbene

hoch

297

CH₃O

Methoxy radical

ch3o

298

CH₃S

thiomethoxy

ch3s

299

NH₃O

Ammonia Oxide

nh3o

300

H₂POH

Phosphinous acid

h2poh

301

H₃PO

Phosphine oxide

h3po

302

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

303

CH₃SeH

Methane selenol

ch3seh

304

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

305

H₂ONH₃

Water Ammonia Dimer

h2onh3

306

LiCl^-

lithium chloride anion

licl-

307

LiCl⁺

lithium chloride cation

licl+

308

NaF^-

sodium fluoride anion

naf-

309

Potassium Fluoride

310

NaCl^-

sodium chloride anion

nacl-

311

NaCl⁺

sodium chloride cation

nacl+

312

KCl

Potassium Chloride

kcl

313

CuF

Copper monofluoride

cuf

314

LiBr^-

lithium bromide anion

libr-

315

LiBr⁺

lithium bromide cation

libr+

316

CuCl

Copper monochloride

cucl

317

NaBr

Sodium Bromide

nabr

318

NaBr^-

sodium bromide anion

nabr-

319

NaBr⁺

sodium bromide cation

nabr+

320

KBr

Potassium Bromide

kbr

321

LiI

Lithium Iodide

lii

322

NaI

Sodium Iodide

nai

323

Potassium Iodide

324

LiF^-

lithium fluoride anion

lif-

325

BeF

Beryllium monofluoride

bef

326

BeF^-

Beryllium monofluoride anion

bef-

327

BeF⁺

Beryllium monofluoride cation

bef+

328

BeCl

beryllium monochloride

becl

329

MgF

Magnesium monofluoride

mgf

330

MgF^-

magnesium fluoride anion

mgf-

331

CaF

Calcium monofluoride

caf

332

MgCl

magnesium monochloride

mgcl

333

MgCl^-

magnesium monochloride anion

mgcl-

334

MgCl⁺

magnesium monochloride cation

mgcl+

335

CaCl

calcium monochloride

cacl

336

ZnF^-

Zinc monofluoride anion

znf-

337

ZnF⁺

Zinc monofluoride cation

znf+

338

ZnCl

Zinc monochloride

zncl

339

BeCl^-

beryllium monochloride anion

becl-

340

BeCl⁺

beryllium monochloride cation

becl+

341

BF^-

Boron monofluoride anion

bf-

342

BF⁺

Boron monofluoride cation

bf+

343

AlF^-

Aluminum monofluoride anion

alf-

344

AlF⁺

Aluminum monofluoride cation

alf+

345

BCl

boron monochloride

bcl

346

BCl^-

boron monochloride anion

bcl-

347

BCl⁺

boron monochloride cation

bcl+

348

AlCl^-

aluminum monochloride anion

alcl-

349

AlCl⁺

aluminum monochloride cation

alcl+

350

BBr

Boron monobromide

bbr

351

AlI

Aluminum monoiodide

ali

352

CF^-

carbon monofluoride anion

cf-

353

CF⁺

carbon monofluoride cation

cf+

354

CCl

carbon monochloride

ccl

355

CCl^-

carbon monochloride anion

ccl-

356

CCl⁺

carbon monochloride cation

ccl+

357

SiF^-

silicon monofluoride anion

sif-

358

SiCl^-

silicon monochloride anion

sicl-

359

SiCl⁺

silicon monochloride cation

sicl+

360

nitrogen fluoride

361

NF^-

nitrogen monofluorine anion

nf-

362

NF⁺

nitrogen monofluoirde cation

nf+

363

NCl^-

nitrogen monochloride anion

ncl-

364

NCl⁺

nitrogen monochloride cation

ncl+

365

phosphorus monofluoride

366

PF^-

phosphorus monofluoride anion

pf-

367

PF⁺

phosphorus monofluoride cation

pf+

368

PCl

phosphorus chloride

pcl

369

PCl^-

phosphorus monochloride anion

pcl-

370

PCl⁺

phosphorus monochloride cation

pcl+

371

SbF

Antimony monofluoride

sbf

372

SbCl

Antimony monochloride

sbcl

373

FO^-

flourine oxide anion

fo-

374

FO⁺

fluorine monoxide cation

fo+

375

ClO^-

chlorine monoxide anion

clo-

376

SF^-

sulfur monofluoride anion

sf-

377

SCl^-

sulfur monochloride anion

scl-

378

BrO^-

Bromine monoxide anion

bro-

379

Iodine monoxide

380

ClF^-

clorine monofluoride anion

clf-

381

BrF^-

bromine fluoride anion

brf-

382

BrF⁺

bromine fluoride cation

brf+

383

BrCl^-

bromine chloride anion

brcl-

384

BrCl⁺

bromine chloride cation

brcl+

385

Iodine monofluoride

386

ICl

Iodine monochloride

icl

387

IBr

Iodine monobromide

ibr

388

I₂

Iodine diatomic

389

I₂⁺

Iodine diatomic cation

i2+

390

HCCl

Chloromethylene

hccl

391

CHBr

bromomethylene

chbr

392

DOCl

Hypochlorous acid-d

docl

393

HOI

Hypoiodous acid

hoi

394

FHF

Hydrogen difluoride

fhf

395

FHF^-

Hydrogen difluoride anion

fhf-

396

NH₂F

monofluoroamine

nh2f

397

H₂F₂

Hydrogen fluoride dimer

h2f2

398

CD₃Cl

methyl chloride d3

cd3cl

399

CH₃I

methyl iodide

ch3i

400

SiH₃I

Silyl Iodide

sih3i

401

Ne₂

Neon diatomic

ne2

402

C₃⁺

carbon trimer cation

c3+

403

C₃H₃

Propargyl radical

propargyl

404

C₃H₃^-

Propargyl anion

c3h3-

405

C₃H₃⁺

cyclopropenyl cation

cpr+

406

C₃H₃⁺

Propargyl cation

c3h3+

407

C₃H₅⁺

Allyl cation

allyl+

408

Zn(CH₃)₂

dimethyl zinc

dmz

409

SiH₂(CH₃)₂

dimethylsilane

dms

410

KCN

Potassium cyanide

kcn

411

CuCN

Copper cyanide

cucn

412

CN₂

3H-Diazirin-3-ylidene

cn2

413

N₃^-

azide anion

n3-

414

HCNN

diazomethyl radical

hcnn

415

CH₂N₂

diazirine

ch2n2

416

CH₂NN

diazomethane

ch2nn

417

CH₃CN⁺

Acetonitrile cation

ch3cn+

418

CH₃NC

methyl isocyanide

ch3nc

419

NHCHNH₂

aminomethanimine

cn2h4

420

C₂H₅N

Aziridine

c2h5n

421

CH₂CHNH₂

aminoethene

422

CH₂NCH₃

N-methylmethanimine

nmm

423

CH₃CHNH

ethanimine

424

NH₂BHNH₂

diaminoborane

nh2bhnh2

425

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

426

CH₃NHCH₃

Dimethylamine

ch3nhch3

427

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

428

Li₂O⁺

dilithium oxide cation

li2o+

429

CNO^-

fulminate

cno-

430

NCO^-

cyanate

nco-

431

SCN

thiocyanato radical

scn

432

SCN^-

thiocyanide anion

scn-

433

BO₂

Boron dioxide

bo2

434

BO₂^-

Boron dioxide anion

bo2-

435

BO₂⁺

Boron dioxide cation

bo2+

436

N₂O⁺

Nitrous oxide cation

n2o+

437

NNS

Nitrogen sulfide

nns

438

PPO

Phosphorus oxide phosphide

ppo

439

CO₂^-

Carbon dioxide anion

co2-

440

CO₂⁺

Carbon dioxide cation

co2+

441

OCS⁺

Carbonyl sulfide cation

cos+

442

SiO₂

silicon dioxide

sio2

443

CS₂⁺

Carbon disulfide cation

cs2+

444

GeS₂

Germanium disulfide

ges2

445

SCTe

Carbon sulfide Telluride

scte

446

NO₂^-

Nitrogen dioxide anion

no2-

447

PO₂

Phosphorus dioxide

po2

448

PO₂^-

Phosphorus dioxide anion

po2-

449

PO₂⁺

Phosphorus dioxide cation

po2+

450

O₃^-

Ozone anion

o3-

451

O₃⁺

Ozone cation

o3+

452

SO₂^-

Sulfur dioxide anion

so2-

453

SO₂⁺

Sulfur dioxide cation

so2+

454

S₃^-

Sulfur trimer anion

s3-

455

TeO₂

Tellurium Dioxide

teo2

456

CS₂H⁺

Carbon disulfide, protonated

cs2h+

457

HNCO

Isocyanic acid

hnco

458

HOCN

cyanic acid

hocn

459

HCO₂^-

formate anion

hco2-

460

HNNO

nitrosoazane

hnno

461

HOCO⁺

Hydrocarboxyl cation

hoco+

462

HNO₂

Nitrous acid

hno2

463

HNO₂⁺

nitrous acid cation

hno2+

464

CH₂CO⁺

Ketene cation

ch2co+

465

HCCOH

ethynol

hccoh

466

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

467

CH₂O₂

Dioxirane

diox

468

H₂O₃

Hydrogen trioxide

h2o3

469

NaOCH₃

Sodium methoxide

naoch3

470

CH₂CHO

Vinyloxy radical

ch2cho

471

CH₃CO

Acetyl radical

ch3co

472

CH₃CO^-

Acetyl anion

ch3co-

473

CH₃CO⁺

acetyl cation

ch3co+

474

CH₂OOH

CH2OOH radical

ch2ooh

475

CH₃OO

methylperoxy radical

ch3oo

476

CH₃OO^-

methylperoxy anion

ch3oo-

477

CH₃OO⁺

methylperoxy cation

ch3oo+

478

CH₂CHOH

ethenol

ch2choh

479

H₂CONH₂⁺

protonated formamide

h2conh2+

480

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

481

CH₂(OH)₂

methanediol

ch2o2h2

482

CH₃OOH

Methyl peroxide

ch3ooh

483

H₂OH₂CO

water formaldehyde dimer

h2oh2co

484

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

485

CH₃CH₂O

Ethoxy radical

ethoxy

486

CH₃OCH₂

methoxymethyl radical

ch3och2

487

CH₃OHH₂O

methanol water dimer

ch3ohh2o

488

H₂OCH₃OH

water methanol dimer

h2och3oh

489

ZnF₂

Zinc difluoride

znf2

490

FCN

Cyanogen fluoride

fcn

491

ClCN

chlorocyanogen

clcn

492

ICN

Cyanogen iodide

icn

493

BeF₂

Beryllium fluoride

bef2

494

MgF₂

Magnesium fluoride

mgf2

495

BeCl₂

Beryllium chloride

becl2

496

MgCl₂

Magnesium dichloride

mgcl2

497

CaCl₂

Calcium Chloride

cacl2

498

ZnCl₂

Zinc dichloride

zncl2

499

CaF₂

Calcium difluoride

caf2

500

BrNO

Nitrosyl bromide

brno

501

INO

Nitrosyl iodide

ino

502

CF₂^-

Difluoromethylene anion

cf2-

503

CF₂⁺

Difluoromethylene cation

cf2+

504

CCl₂

dichloromethylene

ccl2

505

CCl₂^-

dichloromethylene anion

ccl2-

506

CCl₂⁺

dichloromethylene cation

ccl2+

507

SiCl₂

Dichlorosilylene

sicl2

508

GeF₂

Germanium difluoride

gef2

509

FOO

Dioxygen monofluoride radical

foo

510

ClOO

chloroperoxy radical

cloo

511

ClOO⁺

chloroperoxy cation

cloo+

512

OClO⁺

Chlorine dioxide cation

oclo+

513

ClS₂

Sulfur chloride

cls2

514

NF₂

Difluoroamino radical

nf2

515

NF₂⁺

Difluoroamino cation

nf2+

516

F₂O

Difluorine monoxide

f2o

517

SF₂^-

sulfur difluoride anion

sf2-

518

SF₂⁺

sulfur difluoride cation

sf2+

519

Cl₂O

Dichlorine monoxide

cl2o

520

SCl₂

Sulfur dichloride

scl2

521

BrOCl

Bromine hypochlorite

brocl

522

BrOBr

Bromine oxide

brobr

523

F₃^-

trifluoride anion

f3-

524

Cl₃^-

trichloride anion

cl3-

525

I₃^-

triiodide

i3-

526

HCCF⁺

fluoroacetylene cation

hccf+

527

HFCO

formyl fluoride

hfco

528

COHCl

Formyl chloride

cohcl

529

COHBr

Formyl bromide

cohbr

530

BHF₂

Difluoroborane

bhf2

531

BHCl₂

Borane, dichloro-

bhcl2

532

HOClO

Chlorous acid

hoclo

533

CH₂FCl

fluorochloromethane

ch2fcl

534

CH₂FI

fluoroiodomethane

ch2fi

535

CH₂ClI

chloroiodomethane

ch2cli

536

CH₂BrI

bromoiodomethane

ch2bri

537

CH₂I₂

Diiodomethane

ch2i2

538

CH₂CHF⁺

fluoroethene cation

ch2chf+

539

C₂H₃Cl

Ethene, chloro-

ch2chcl

540

C₂H₃Br

vinyl bromide

c2h3br

541

C₂H₃I

Vinyl iodide

c2h3i

542

CH₃OCl

methyl hypochlorite

ch3ocl

543

C₂H₅F

fluoroethane

c2h5f

544

CH₃CH₂Cl

Ethyl chloride

c2h5cl

545

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

546

C₂H₅I

Ethyl iodide

c2h5i

547

KrF₂

Krypton difluoride

krf2

548

XeF₂

Xenon difluoride

xef2

549

C₄⁺

Carbon tetramer cation

c4+

550

C₂H₃CCH

1-Buten-3-yne

c2h3cch

551

C₄H₄

cyclobutadiene

cbd

552

H₂CCCCH₂

Butatriene

h2cccch2

553

C₄H₆

Cyclobutene

c822355

554

C₄H₆

Methylenecyclopropane

c6142730

555

CH₂CCHCH₃

1,2-Butadiene

butad12

556

CH₂CHCHCH₂

1,3-Butadiene

c106990

557

CH₃CCCH₃

2-Butyne

c503173

558

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

559

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

560

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

561

B(CH₃)₃

trimethylborane

bme3

562

Al(CH₃)₃

trimethyl aluminum

tma

563

C(CH₃)₃

Tert-butyl radical

tbutyl

564

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

565

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

566

CH₃CH(CH₃)CH₃

Isobutane

isobutane

567

SiH(CH₃)₃

trimethylsilane

trimsi

568

C₂N₂⁺

Cyanogen cation

c2n2+

569

P₄

Phosphorus tetramer

570

HCCCN

Cyanoacetylene

hcccn

571

C₃H₃N

acrylonitrile

ch2chcn

572

CH₅N₃

Guanidine

guanidine

573

CH₆N₃⁺

guanidinium

ch6n3+

574

C₃H₇N

Cyclopropylamine

cpram

575

C₃H₇N

Azetidine

azet

576

C₂H₈N₂

Ethylenediamine

ethdiam

577

CH₃NHNHCH₃

dimethyl hydrazine

dmh

578

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

579

N(CH₃)₃

Trimethylamine

trimeam

580

As(CH₃)₃

trimethyl arsine

tmas

581

Li₂O₂

dilithium dioxide

li2o2

582

K₂O₂

dipotassium dioxide

k2o2

583

B₂O₂

Diboron dioxide

b2o2

584

CO₃^--

carbonate

co3--

585

NO₃

Nitrogen trioxide

no3

586

NO₃⁺

nitrogen trioxide cation

no3+

587

SO₃^-

Sulfur trioxide anion

so3-

588

SO₃⁺

Sulfur trioxide cation

so3+

589

SeO₃

selenium trioxide

seo3

590

TeO₃

Tellurium trioxide

teo3

591

HCO₃^-

bicarbonate anion

hco3-

592

HSO₃

Hydroxysulfonyl radical

hso3

593

C₂H₂CO

cyclopropenone

c2h2co

594

HCCCHO

2-propynal

hcccho

595

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

596

H₂CO₃

Carbonic acid

h2co3

597

H₂CS₃

thiocarbonic acid

h2cs3

598

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

599

CH₃COO^-

acetate anion

ch3coo-

600

CH₃ONO

Methyl nitrite

ch3ono

601

H₃BO₃

Boric acid

h3bo3

602

H₃CO₃⁺

carbonic acid, protonated

h3co3+

603

C₃H₄O

2-Propyn-1-ol

c107197

604

C₃H₄O

allenol

c9000071

605

C₃H₄O

Cyclopropanone

cpone

606

C₃H₄O

Methylketene

c6004440

607

NH₂CONH₂⁺

Urea cation

urea+

608

NH₂CSNH₂

Thiourea

thiourea

609

C₂H₄O₂

1,3-dioxetane

c2h4o2

610

CH₃COOH

Acetic acid

ch3cooh

611

CH₃OCHO

methyl formate

ch3ocho

612

CHOCH₂OH

hydroxy acetaldehyde

haa

613

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

614

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

615

HCOOHH₂O

Formic acid water dimer

hcoohh2o

616

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

617

CH₃CONH₂

Acetamide

acetamide

618

C₂H₅OO

ethylperoxy radical

c2h5oo

619

C₃H₆O

Propylene oxide

prox

620

C₃H₆S

Thietane

thietane

621

C₃H₆S

Thiirane, methyl-

methiirane

622

CH₃CSCH₃

Thioacetone

ch3csch3

623

C₂H₆O₂

1,2-Ethanediol

ethdiol

624

CH₃OOCH₃

dimethylperoxide

dmp

625

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

626

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

627

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

628

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

629

C₃H₇SH

1-Propanethiol

prsh

630

CH₃CHSHCH₃

2-Propanethiol

isoprsh

631

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

632

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

633

Na₂F₂

Sodium Fluoride Dimer

na2f2

634

Na₂Cl₂

Disodium dichloride

na2cl2

635

C₂F₂

difluoroacetylene

c2f2

636

C₂Cl₂

dichloroacetylene

c2cl2

637

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

638

ClNO₂

Nitryl chloride

clno2

639

BrONO

Bromine nitrite

brono

640

N₂F₂

(Z)-Difluorodiazene

n2f2_z

641

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

642

COFCl

Carbonic chloride fluoride

cofcl

643

CCl₂O

Phosgene

cl2co

644

Cl₂CS

Thiophosgene

cl2cs

645

COBr₂

Carbonic dibromide

cobr2

646

BF₃

Borane, trifluoro-

bf3

647

BF₃^-

Borane, trifluoro- anion

bf3-

648

AlF₃

Aluminum trifluoride

alf3

649

AlF₂Cl

Aluminum chloride difluoride

alclf2

650

AlFCl₂

Aluminum dichloride fluoride

alcl2f

651

AlCl₃

Aluminum trichloride

alcl3

652

BBr₃

Boron tribromide

bbr3

653

AlBr₃

Aluminum Bromide

albr3

654

ClO₃

Chlorine trioxide

clo3

655

ClO₃^-

chlorate anion

clo3-

656

BrO₃^-

Bromate anion

bro3-

657

CF₃

Trifluoromethyl radical

cf3

658

CCl₃

Trichloromethyl radical

ccl3

659

CCl₃^-

Trichloromethyl anion

ccl3-

660

CCl₃⁺

Trichloromethyl cation

ccl3+

661

SiCl₃

trichlorosilyl radical

sicl3

662

SiCl₃⁺

trichlorosilyl cation

sicl3+

663

FOOF

Perfluoroperoxide

foof

664

F₂SO

Thionyl Fluoride

f2so

665

FSSF

Difluorodisulfane

fssf

666

S₂F₂

Thio-thionyl fluoride

s2f2

667

SOCl₂

thionyl chloride

socl2

668

SeOCl₂

selenium oxychloride

seocl2

669

NF₃^-

Nitrogen trifluoride anion

nf3-

670

NF₃⁺

Nitrogen trifluoride cation

nf3+

671

PF₃

Phosphorus trifluoride

pf3

672

AsF₃

Arsenic trifluoride

asf3

673

PCl₃

Phosphorus trichloride

pcl3

674

SbF₃

Antimony Trifluoride

sbf3

675

SbCl₃

Antimony Trichloride

sbcl3

676

PBr₃

Phosphorus tribromide

pbr3

677

AsBr₃

Arsenic tribromide

asbr3

678

NI₃

Nitrogen triiodide

ni3

679

PI₃

Phosphorus triiodide

pi3

680

ClSSCl

Disulfur dichloride

s2cl2

681

SF₃

Sulfur trifluoride

sf3

682

BrF₃

Bromine trifluoride

brf3

683

IF₃

iodone trifluoride

if3

684

CHF₂Cl

difluorochloromethane

chf2cl

685

CHFCl₂

fluorodichloromethane

chfcl2

686

CDCl₃

trichloromethane-d

cdcl3

687

SiHCl₃

Trichlorosilane

sihcl3

688

CHF₂I

difluoroiodomethane

chf2i

689

CHFClI

fluorochloroiodomethane

chfcli

690

CHCl₂I

dichloroiodomethane

chcl2i

691

CHClBr₂

Methane, dibromochloro-

chclbr2

692

CHBr₃

bromoform

chbr3

693

CHI₃

Iodoform

chi3

694

C₂H₂F₂

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

c2h2f2e

695

C₂H₂F₂

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

c2h2f2z

696

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

697

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

698

CHClCHCl

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

chclchcle

699

CHClCHCl

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

chclchclz

700

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

701

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

702

CH₃COF

Acetyl fluoride

ch3cof

703

CH₂ClCHO

chloroacetaldehyde

ch2clcho

704

CH₃COCl

Acetyl Chloride

ch3cocl

705

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

706

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

707

CH₂CFCH₃

2-fluoropropene

2fpro

708

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

709

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

710

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

711

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

712

CH₃CH₂CH₂Br

n-propyl bromide

prbr

713

CH₃CHBrCH₃

i-propyl bromide

iprbr

714

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

715

C₅H₅

cyclopentadienyl radical

c5h5

716

C₅H₅^-

cylopentadienyl anion

c5h5-

717

C₅H₆

1,3-Cyclopentadiene

c542927

718

C₅H₆

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

c78808

719

C₅H₆

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

c2004695

720

C₅H₆

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

c1574409

721

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

722

C₅H₆

Cyclopropylacetylene

c6746947

723

C₅H₇

1,3-pentadienyl radical

pdyl

724

C₅H₇

cyclopentenyl radical

cpyl

725

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

726

C₅H₈

1,2-Pentadiene

c591957

727

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

728

C₅H₈

1,3-Pentadiene, (E)-

c2004708

729

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

730

C₅H₈

1,4-Pentadiene

c591935

731

C₅H₈

1-pentyne

a1pentyne

732

C₅H₈

2,3-Pentadiene

c591968

733

C₅H₈

Cyclobutane, methylene-

c1120565

734

C₅H₈

Cyclopentene

c142290

735

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

736

C₅H₁₀

1-Butene, 2-methyl-

c563462

737

C₅H₁₀

2-Butene, 2-methyl-

c513359

738

C₅H₁₀

2-Pentene, (E)-

c646048

739

C₅H₁₀

2-Pentene, (Z)-

c627203

740

C₅H₁₀

Cyclopentane

c287923

741

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

742

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

743

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

744

C₅H₁₂

Butane, 2-methyl-

buta2

745

C₅H₁₂

Pentane

pentane

746

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

747

Si(CH₃)₄

tetramethylsilane

tms

748

N₂O₃

Dinitrogen trioxide

n2o3

749

C₃H₂N₂

Malononitrile

c3h2n2

750

C₂H₃N₃

1H-1,2,4-Triazole

c288880

751

C₃H₄N₂

1H-Pyrazole

1hpyraz

752

C₄H₅N

(E)-2-Butenenitrile

c627269

753

C₄H₅N

(Z)-2-Butenenitrile

c1190767

754

C₄H₅N

2H-pyrrole

pyrrole2

755

C₄H₅N

3H-pyrrole

pyrrole3

756

C₄H₅N

Cyclopropanecarbonitrile

c5500210

757

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

758

C₃H₆N₂

3-Aminopropionitrile

c151188

759

C₅H₈

Bicyclo[2.1.0]pentane

c185944

760

C₅H₈

Spiropentane

c157404

761

C₄H₉N

Cyclobutylamine

cbam

762

C₄H₉N

Pyrrolidine

pyrrolidine

763

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

764

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

765

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

766

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

767

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

768

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

769

C₃O₂⁺

Carbon suboxide cation

c3o2+

770

CaCO₃

Calcium Carbonate

caco3

771

ONONO

Nitrosyl nitrite

onono

772

PO₄^---

phosphate

po4---

773

SO₄^--

sulfate

so4--

774

HOONO₂

peroxy nitric acid

hoono2

775

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

776

C₃H₂O₂

Propiolic acid

c3h2o2

777

CHOCOOH

oxo acetic acid

oaa

778

H₂SO₄

Sulfuric acid

h2so4

779

H₂SeO₄

Selenic acid

h2seo4

780

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

781

CH₃NO₃

Methyl nitrate

ch3no3

782

H₃PO₄

Phosphoric Acid

h3po4

783

C₄H₄O⁺

Furan cation

furan+

784

C₄H₄S

Thiophene

furans

785

C₃H₄O₂

β–Propiolactone

beta

786

C₃H₄O₂

2-Propenoic acid

propenoic2

787

C₃H₄O₂

Methyl glyoxal

megly

788

C₃H₄O₂

propanedial

789

C₃H₄O₂

propenalol

790

HOCHCCHOH

allenediol

aldiol

791

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

792

C₂H₄O₃

trioxolane124

triox

793

HOCH₂COOH

Hydroxyacetic acid

hac

794

CH₂CHCONH₂

Acrylamide

c79061

795

CH₅N₃S

Hydrazinecarbothioamide

c79196

796

H₂NCH₂COOH

Glycine

glycine

797

C₄H₆O

cis-2-butenal

butenal2c

798

C₄H₆O

Cyclobutanone

cbutone

799

C₄H₆O

Furan, 2,3-dihydro-

furan23h

800

C₄H₆O

Furan, 2,5-dihydro-

furan25h

801

CH₂CHOCHCH₂

Vinyl ether

vinylether

802

CHOCHCHCH₃

2-Butenal

butenal2

803

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

804

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

805

C₂H₆N₂O

Urea, methyl-

c598505

806

C₃H₆O₂

1,3-Dioxolane

dioxolane

807

CH₃COOCH₃

methyl acetate

aame

808

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

809

C₃H₇NO

dimethylformamide

dmf

810

C₃H₇NO

Propanamide

propanam

811

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

812

C₄H₈O

Cyclobutanol

c2919235

813

C₄H₈O

Furan, tetrahydro-

thf

814

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

815

CH₃COCH₂CH₃

2-Butanone

buta2one

816

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

817

CHOCH₂CH₂CH₃

Butanal

butanal

818

C₃H₈O₂

1,3-Propanediol

c504632

819

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

820

C₃H₈O₂

Methane, dimethoxy-

c109875

821

C₃H₈O₂

Propylene glycol

c57556

822

C₃H₈S₂

1,3-Propanedithiol

c109808

823

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

824

C₄H₁₀O

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

butanol2

825

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

826

C₄H₁₀O

Propane, 2-methoxy-

c598538

827

C₄H₁₀O⁺

1-Butanol cation

butanol1+

828

C₂H₅SC₂H₅

Diethyl sulfide

etset

829

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

830

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

831

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

832

FNO₃

Fluorine nitrate

fno3

833

ClONO₂

Chlorine nitrate

clono2

834

TiCl₄

Titanium tetrachloride

ticl4

835

ClO₄^-

perchlorate anion

clo4-

836

BF₄^-

tetrafluoroboron anion

bf4-

837

ClFO₃

Perchloryl fluoride

clfo3

838

SO₂F₂

Sulfuryl fluoride

so2f2

839

SO₂Cl₂

Sulfuryl chloride

so2cl2

840

F₃NO

Nitrogen trifluoride oxide

f3no

841

F₃PO

Phosphoryl fluoride

pf3o

842

Cl₃PO

Phosphoryl chloride

pcl3o

843

CF₄

Carbon tetrafluoride

cf4

844

SiF₄

Silicon tetrafluoride

sif4

845

CFCl₃

Trichloromonofluoromethane

cfcl3

846

CCl₄⁺

Carbon tetrachloride cation

ccl4+

847

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

848

SiCl₄

Silane, tetrachloro-

sicl4

849

CF₃I

trifluoroiodomethane

cf3i

850

CBrCl₃

Methane, bromotrichloro-

cbrcl3

851

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

852

GeCl₄

Germanium Tetrachloride

gecl4

853

CCl₃I

trichloroiodomethane

ccl3i

854

CFClBrI

fluorochlorobromoiodomethane

cfclbri

855

CF₂I₂

difluorodiiodomethane

cf2i2

856

CCl₂I₂

dichlorodiiodomethane

ccl2i2

857

CBr₃I

tribromoiododmethane

cbr3i

858

CI₄

tetraiodomethane

ci4

859

SiI₄

silicon tetraiodide

sii4

860

C₂HF₃

Trifluoroethylene

c2hf3

861

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

862

CHClCCl₂

Trichloroethylene

chclccl2

863

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

864

HClO₄

perchloric acid

hclo4

865

HSO₃F

Fluorosulfonic acid

hso3f

866

CF₃OH

trifluoromethanol

cf3oh

867

CHClCCHCl

1,3-dichloroallene

chclcchcl

868

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

869

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

870

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

871

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

872

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

873

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

874

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

875

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

876

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

877

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

878

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

879

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

880

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

881

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

882

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

883

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

884

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

885

CH₃CClCHCH₃

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

bute2cl2e

886

CH₃CClCHCH₃

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

bute2cl2z

887

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

888

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

889

C₄H₉F

1-fluorobutane

butaf1

890

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

891

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

892

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

893

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

894

XeF₄

Xenon tetrafluoride

xef4

895

C₆H₄

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

c6h4e

896

C₆H₄

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

c6h4z

897

C₆H₄

Benzyne

benzyne

898

C₆H₅

phenyl

899

C₆H₅^-

phenyl anion

phenyl-

900

C₆H₆

2,4-Hexadiyne

hexadiyne

901

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

902

C₆H₆⁺

Benzene cation

c6h6+

903

C₆H₈

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

c821078

904

C₆H₈

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

hexatri135

905

C₆H₈

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

hetr234c

906

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

907

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

908

C₆H₈

3-Methylenecyclopentene

c930267

909

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

910

C₆H₈

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

c30830207

911

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

912

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

913

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

914

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

915

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

916

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

917

C₆H₁₀

1-Hexyne

hexyne1

918

C₆H₁₀

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

hexdi24ee

919

C₆H₁₀

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

hexdi24ez

920

C₆H₁₀

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

hexdi24zz

921

C₆H₁₀

2-Hexyne

c764352

922

C₆H₁₀

cyclohexene

923

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

924

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

925

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

926

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

927

C₆H₁₂

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

dmcb12t

928

C₆H₁₂

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

dmcb13t

929

C₆H₁₂

(E)-2-Hexene

e2hexene

930

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

931

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

932

C₆H₁₂

(Z)-hex-2-ene

z2hexene

933

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

934

C₆H₁₂

3-methylenepentane

c760214

935

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

936

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

937

C₆H₁₂

Cyclohexane

cyclohexane

938

C₆H₁₂

Cyclopentane, methyl-

c96377

939

C₆H₁₂

Ethylcyclobutane

c4806615

940

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

941

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

942

C₆H₁₄

Hexane

hexane

943

C₆H₁₄

Pentane, 2-methyl-

penta2

944

C₆H₁₄

Pentane, 3-methyl-

penta3

945

C₄N₂

2-Butynedinitrile

c4n2

946

C₂H₂N₄

sym-tetrazine

ttz

947

C₃H₃N₃

1,3,5-Triazine

triazine135

948

CH₃N₅

5-Aminotetrazole

c4418615

949

C₄H₄N₂

1,3-Diazine

diazine13

950

C₄H₄N₂

Pyrazine

pyrazine

951

C₄H₄N₂

Pyridazine

pyridazine

952

C₄H₄N₂

Succinonitrile

c110612

953

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

954

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

955

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

956

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

957

C₅H₅N

E-2,4-pentadienenitrile

bdcn

958

C₅H₅N

Pyridine

pyridine

959

B₃N₃H₆

borazine

960

C₆H₆

Fulvene

fulvene

961

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

962

C₅H₇N

(E)-2-Pentenenitrile

c26294984

963

C₅H₇N

(E)-3-Pentenenitrile

c16529661

964

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

965

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

966

C₅H₇N

Cyclobutanecarbonitrile

c4426113

967

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

968

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

969

C₅H₉N

Pentanenitrile

c110598

970

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

971

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

972

C₅H₁₁N

Cyclopentanamine

cypentam

973

C₅H₁₁N

Piperidine

piper

974

C₄H₁₂N₂

1,2-Butanediamine

c4426486

975

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

976

Li₂CO₃

Lithium Carbonate

li2co3

977

Na₂CO₃

Sodium Carbonate

na2co3

978

C₂O₄^--

oxalate anion

c2o4

979

C₂H₃NO₃

Oxamic acid

oxamic

980

C₄H₄O₂

2(5H)-Furanone

furanone

981

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

982

C₂H₄N₂O₂

Oxalamide

oxalamide

983

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

984

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

985

C₄H₅NO

3-Methylisoxazole

isox3m

986

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

987

C₄H₅NS

4-Methylthiazole

c693958

988

C₅H₆O

2-methylfuran

furan2m

989

C₅H₆O

3-Methylfuran

furan3m

990

C₅H₆S

Thiophene, 2-methyl-

c554143

991

C₅H₆S

Thiophene, 3-methyl-

c616444

992

C₄H₆O₂

2,3-Butanedione

c431038

993

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

994

C₄H₆O₂

Crotonic Acid

crot

995

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

996

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

997

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

998

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

999

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1000

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1001

C₄H₆OS

Vinyl sulfoxide

c1115157

1002

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1003

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1004

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1005

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1006

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1007

C₄H₇NO

2-Pyrrolidinone

c616455

1008

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1009

C₄H₇NO

Methacrylamide

c79390

1010

C₄H₇NO

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

c1120645

1011

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1012

C₃H₇ONO

Propyl nitrite

prono

1013

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1014

CH₃CH(NH₂)COOH

Alanine

alanine

1015

CH₃NHCH₂COOH

Sarcosine

sarcosine

1016

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1017

NH₂COOC₂H₅

Urethane

urethane

1018

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1019

C₅H₈O

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

c1487156

1020

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1021

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1022

C₄H₈O₂

1,3-Dioxane

dioxan13

1023

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1024

C₄H₈O₂

1,4-Dioxane

dioxan14

1025

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1026

C₄H₈OS

s-Ethyl thioacetate

c625605

1027

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1028

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1029

C₄H₉NO

Butanamide

c541355

1030

C₄H₉NO

Propanamide, 2-methyl-

c563837

1031

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1032

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1033

C₅H₁₀O

2-Pentanone

mpk

1034

C₅H₁₀O

Cyclopentanol

c96413

1035

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1036

C₅H₁₀O

Pentanal

pal

1037

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1038

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1039

C₅H₁₀S

Cyclopentanethiol

c1679078

1040

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1041

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1042

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1043

C₄H₁₀O₂

1,3-Butanediol

budiol13

1044

C₄H₁₀O₂

1,4-Butanediol

budiol14

1045

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1046

C₄H₁₀OS

Diethyl sulfoxide

c70291

1047

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1048

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1049

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1050

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1051

C₅H₁₂O

1-Pentanol

pentanol1

1052

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1053

C₅H₁₂O

2-Pentanol

peol2

1054

C₅H₁₂O

3-Pentanol

pentan3ol

1055

C₅H₁₂O

Butane, 1-methoxy-

meobu

1056

C₅H₁₂O

Propane, 1-ethoxy-

proet

1057

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1058

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1059

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1060

C₅H₁₂S

1-Pentanethiol

c110667

1061

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1062

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1063

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1064

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1065

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1066

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1067

C₅H₁₂S

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

c6163640

1068

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1069

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1070

B₂F₄

Diboron tetrafluoride

b2f4

1071

C₂F₄

Tetrafluoroethylene

c2f4

1072

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1073

C₂FCl₃

fluorotrichloroethene

c2fcl3

1074

C₂Cl₄

Tetrachloroethylene

c2cl4

1075

AsF₅

Arsenic pentafluoride

asf5

1076

PCl₅

Phosphorus pentachloride

pcl5

1077

SF₅

Sulfur pentafluoride

sf5

1078

SbCl₅

Antimony pentachloride

sbcl5

1079

BrF₅

bromine pentafluoride

brf5

1080

ClF₅

chlorinepentafluoride

clf5

1081

IF₅

pentafluoroiodine

if5

1082

CF₃CHO

trifluoroacetaldehyde

cf3cho

1083

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1084

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1085

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1086

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1087

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1088

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1089

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1090

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1091

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1092

C₄H₈Cl₂

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

c2211678

1093

C₄H₈Cl₂

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

c4028562

1094

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1095

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1096

C₆H₅CH₂

benzyl radical

benzyl

1097

C₆H₅CH₃

toluene

1098

C₇H₈

cycloheptatriene

cht

1099

C₇H₈

Norbornadiene

norbor

1100

C₇H₈

Quadricyclane

qucy

1101

C₇H₁₂

Norbornane

nor

1102

C₇H₁₄

cycloheptane

c7h14

1103

C₇H₁₆

2-methylhexane

2mhex

1104

C₇H₁₆

3-methylhexane

hex3m

1105

C₇H₁₆

heptane

1106

C₆H₇N

2-Methylpyridine

1107

C₆H₅NH₂

aniline

1108

C₆H₁₃N

2-Methylpiperidine

pip2m

1109

C₆H₁₃N

cyclohexanamine

cham

1110

C₆H₁₅N

triethylamine

tea

1111

N₂O₅

Dinitrogen pentoxide

n2o5

1112

C₄H₂O₃

Maleic Anhydride

malan

1113

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1114

C₆H₅O

phenoxy radical

phenoxy

1115

C₅H₅NO

2(1H)-Pyridinone

c72762006

1116

C₅H₅NO

2(3H)-Pyridinone

c9000048

1117

C₅H₅NO

2(5H)-Pyridinone

c9000037

1118

C₅H₅NO

2-Pyridinol

c109104

1119

C₅H₅NO

3(2H)-Pyridinone

c9000004

1120

C₅H₅NO

3(4H)-Pyridinone

c9000026

1121

C₅H₅NO

3(6H)-Pyridinone

c9000015

1122

C₅H₅NO

3-Pyridinol

c109002

1123

C₅H₅NO

4(1H)-Pryidinone

c9000060

1124

C₅H₅NO

4(3H)-Pryidinone

c9000059

1125

C₅H₅NO

4-Pyridinol

c626642

1126

C₆H₅OH

phenol

1127

C₆H₆O

2,4-Cyclohexadienone

c24599573

1128

C₆H₅SH

Benzenethiol

phsh

1129

C₄H₈O₂S

Sulfolane

sulfolane

1130

CH(C₂H₃)₃

trivinyl methane

tvm

1131

C₆H₁₀O

cyclohexanone

chexo

1132

C₆H₁₂O

hexanal

c6h12o

1133

C₃H₇OC₃H₇

di-n-propyl ether

propr

1134

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1135

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1136

CF₃CHCl₂

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

cf3chcl2

1137

CHCl₂CClF₂

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

chcl2cclf2

1138

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1139

C₆H₅F

Fluorobenzene

bzf

1140

C₆H₅Cl

chlorobenzene

bzcl

1141

C₆H₅Br

bromobenzene

bzbr

1142

C₆H₅CCH

phenylacetylene

phac

1143

C₈H₆

benzocyclobutadiene

bcbd

1144

C₈H₆

Pentalene

pentalene

1145

C₆H₅CHCH₂

Styrene

styrene

1146

C₈H₈

cyclooctatetraene

cot

1147

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1148

CH₃C₆H₄CH₃

meta-xylene

mxylene

1149

CH₃C₆H₄CH₃

paraxylene

pxylene

1150

C₈H₁₈

Octane

c8h18

1151

C₆H₅CN

phenyl cyanide

phcn

1152

C₄O₄^--

squarate dianion

c4o4--

1153

S₈

Octasulfur

1154

C₆H₄O₂

parabenzoquinone

pbq

1155

C₄H₄N₂O₂

Uracil

uracil

1156

C₆H₅OCH₃

Anisole

anisole

1157

C₆H₁₂O₂

Methyl pivalate

c598981

1158

C₆H₁₂O₂

Hexanoic acid

hexa

1159

C₄F₄

tetrafluorcyclobutadiene

c4f4

1160

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1161

CF₂ClCF₂Cl

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

cf2clcf2cl

1162

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1163

CF₂ClCFCl₂

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

cf2clcfcl2

1164

CF₃CCl₃

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

cf3ccl3

1165

C₂F₆

hexafluoroethane

c2f6

1166

IF₇

Iodine heptafluoride

if7

1167

C₆H₄F₂

metadifluorobenzene

mdfb

1168

C₆H₄F₂

orthodifluorobenzene

odfb

1169

C₉H₈

Indene

indene

1170

C₉H₈

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

snt

1171

C₉H₁₂

n-propyl benzene

prbz

1172

C₅H₄N₄

purine

1173

C₈H₇N

Indole

indole

1174

C₆H₅NO₂

Nitrobenzene

c6h5no2

1175

C₆H₅COOH

benzoic acid

benzo

1176

CH₃COC₆H₅

acetophenone

acph

1177

C₃Cl₃N₃

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

c3cl3n3

1178

C₁₀H₁₆

adamantane

1179

C₆N₄

Tetracyanoethylene

tcne

1180

C₆N₄^-

tetracyanoethylene anion

tcne-

1181

C₄F₆

perfluorobutadiene

c4f6

1182

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1183

C₃F₈

perfluoropropane

c3f8

1184

Fe(CO)₅

Iron pentacarbonyl

ipc

1185

Fe(C₅H₅)₂

ferrocene

fecp2

1186

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1187

C₁₂H₈

Acenaphthylene

acenaph

1188

C₁₂H₁₀

biphenyl

1189

C₁₂H₁₀

Heptalene

heptalene

1190

C₆F₆

hexafluorobenzene

c6f6

1191

C₁₄H₁₀

Anthracene

anth

1192

C₁₄H₁₀

Phenanthrene

phenanthrene

1193

C₁₆H₁₀

Pyrene

pyrene

1194

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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