CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /6-31G

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

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

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

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

Boron atom

²P

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

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

100

AsH₃⁺

Arsine cation

²A₁

C_3v

101

AsH₄⁺

Arsonium

102

NH₄

Ammonium radical

103

NH₄⁺

ammonium cation

¹A₁

T_d

104

PH₄

Phosphoranyl radical

105

PH₄⁺

phosphonium cation

106

Oxygen atom

³S

K_h

107

Sulfur atom

³P

K_h

108

Sulfur atom

109

S^-

Sulfur atom anion

²P

K_h

110

S⁺

Sulfur atom cation

⁴S

K_h

111

Selenium atom

³P

K_h

112

Se^-

Selenium atom anion

²P

K_h

113

Se⁺

Selenium atom cation

⁴S

K_h

114

Hydroxyl radical

²Π

C_∞v

115

OH^-

hydroxide anion

¹Σ

C_∞v

116

OH⁺

hydoxyl cation

³Σ

C_∞v

117

Mercapto radical

²Π

C_∞v

118

HS^-

mercapto anion

¹Σ

C_∞v

119

HS⁺

sulfur monohydride cation

³Σ

C_∞v

120

CrH

Chromium hydride

⁶Σ

C_∞v

121

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

122

HSe

Selenium monohydride

²Π

C_∞v

123

HSe^-

selenium monohydride anion

¹Σ

C_∞v

124

HSe⁺

selenium monohydride cation

³Σ

C_∞v

125

H₂O

Water

¹A₁

C_2v

126

H₂O^-

water anion

²A₁

C_2v

127

H₂O^-

water anion

²A^'

C_s

128

H₂O⁺

water cation

²B₁

C_2v

129

HDO

Water-d1

¹A₁

C_2v

130

H₂S

Hydrogen sulfide

¹A₁

C_2v

131

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

132

H₂Se

Hydrogen selenide

¹A₁

C_2v

133

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

134

H₃O⁺

hydronium cation

¹A₁

C_3v

135

H₃S⁺

Sulfonium cation

¹A₁

C_3v

136

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

137

Fluorine atom

²P

K_h

138

F^-

Fluorine atom anion

¹S

K_h

139

F⁺

Fluorine atom cation

³S

K_h

140

F⁺

Fluorine atom cation

¹D

K_h

141

Chlorine atom

²P

K_h

142

Cl^-

Chlorine atom anion

¹S

K_h

143

Cl⁺

Chlorine atom cation

³P

K_h

144

Cl⁺

Chlorine atom cation

¹D

K_h

145

Bromine atom

²P

K_h

146

Br^-

Bromine atom anion

¹S

K_h

147

Br⁺

Bromine atom cation

³P

K_h

148

Hydrogen fluoride

¹Σ

C_∞v

149

HF^-

hydrogen fluoride anion

²Σ

C_∞v

150

HF⁺

hydrogen fluoride cation

²Π

C_∞v

151

HCl

Hydrogen chloride

¹Σ

C_∞v

152

HCl^-

hydrogen chloride anion

²Σ

C_∞v

153

HCl⁺

hydrogen chloride cation

²Π

C_∞v

154

HBr

hydrogen bromide

¹Σ

C_∞v

155

HBr^-

hydrogen bromide anion

²Σ

C_∞v

156

HBr⁺

hydrogen bromide cation

²Π

C_∞v

157

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

158

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

159

Neon atom

¹S

K_h

160

Neon atom

161

Krypton atom

¹S

K_h

162

Kr⁺

Krypton cation

²P

K_h

163

HeLi⁺

Helium Lithium cation

164

NeH

neon hydrogen

²Σ

C_∞v

165

ArH⁺

Argon hydride cation

¹Σ

C_∞v

166

KrH⁺

Protonated Krypton

¹Σ

C_∞v

167

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

168

NaLi

lithium sodium

¹Σ

C_∞v

169

Na₂

Sodium diatomic

¹Σ_g

D_∞h

170

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

171

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

172

NaK⁺

Sodium Potassium diatomic cation

173

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

174

BeMg

Beryllium Magnesium

¹Σ

C_∞v

175

LiB

Lithium boride

³Π

C_∞v

176

LiAl

Lithium Aluminum

177

NaAl

Sodium aluminum

¹Σ

C_∞v

178

BeB

Beryllium monoboride

²Π

C_∞v

179

B₂

Boron diatomic

³Σ_g

D_∞h

180

B₂

Boron diatomic

¹Σ_g

D_∞h

181

B₂

Boron diatomic

⁵Σ_u

D_∞h

182

B₂⁺

Boron diatomic cation

²Π

D_∞h

183

BAl

Boron Aluminum

³Σ

C_∞v

184

BGa

Boron Gallium

³Σ

C_∞v

185

AlGa

Aluminum Gallium

³Σ

C_∞v

186

AlGa

Aluminum Gallium

¹Σ

C_∞v

187

Ga₂

Gallium diatomic

³P_iu

188

HBBH

Diborane(2)

³Σ_G

D_∞h

189

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

190

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

191

B₂H₆

Diborane

¹A_g

D_2h

192

B₂H₆⁺

Diborane cation

193

Al₂H₆

dialane

¹A_G

D_2h

194

Ga₂H₆

digallane

¹A_G

D_2h

195

BeC

Beryllium Carbide

³Σ^-

C_∞v

196

BeC

Beryllium Carbide

197

CaC

Calcium monocarbide

198

AlC

Aluminum carbide

⁴Σ

C_∞v

199

BSi

Boron silicide

⁴Σ

C_∞v

200

BSi

Boron silicide

²Σ

C_∞v

201

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

202

C₂

Carbon diatomic

³Σ_g^-

203

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

204

SiC

silicon monocarbide

³Σ

C_∞v

205

SiC

silicon monocarbide

¹Σ

C_∞v

206

GeC

Germanium monocarbide

¹Σ

C_∞v

207

SiGe

Silicon Germanium

208

C₂H

Ethynyl radical

²Σ

C_∞v

209

C₂H^-

Ethynyl anion

¹Σ

C_∞v

210

C₂H₂

Acetylene

¹Σ_g

D_∞h

211

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

212

C₂H₂⁺

acetylene cation

213

H₂CC^-

vinylidene anion

214

HCCH^-

acetylene anion

215

HCCH^-

acetylene anion

216

Si₂H₂

disilyne

217

Si₂H₂

disilyne

218

Si₂H₂

disilyne

219

Si₂H₂

disilyne

220

CH₃Li

methyl lithium

¹A₁

C_3v

221

CH₂BH

methyleneborane

¹A₁

C_2v

222

C₂H₃

vinyl

²A^'

C_s

223

C₂H₃^-

vinyl anion

¹A^'

C_s

224

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

225

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

226

C₂H₄

Ethylene

¹A_g

D_2h

227

C₂H₄^-

Ethylene anion

²A_g

C_2h

228

C₂H₄⁺

Ethylene cation

²B₃

D₂

229

Si₂H₄

Disilene

230

Si₂H₄

Disilene

231

Si₂H₄

Disilene

232

CH₃BH₂

methylborane

¹A^'

C_s

233

C₂H₅

Ethyl radical

²A^'

C_s

234

C₂H₅^-

Ethyl anion

¹A^'

C_s

235

C₂H₆

Ethane

¹A_1g

D_3d

236

C₂H₆⁺

ethane cation

²A_g

C_i

237

Si₂H₆

disilane

¹E_u

D_3d

238

LiN

Lithium Nitride

³Σ

C_∞v

239

LiP

Lithium monophosphide

240

LiP

Lithium monophosphide

241

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

242

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

243

MgN

Magnesium Nitride

244

MgN

Magnesium Nitride

245

Boron monophosphide

³Π

C_∞v

246

Boron monophosphide

¹Σ

C_∞v

247

AlP

Aluminum monophosphide

³Σ

C_∞v

248

AlP

Aluminum monophosphide

³Π

C_∞v

249

AlP

Aluminum monophosphide

¹Σ

C_∞v

250

GaP

Gallium monophosphide

³Σ

C_∞v

251

GaP

Gallium monophosphide

¹Σ

C_∞v

252

GaAs

Gallium arsenide

³Π

253

GaAs

Gallium arsenide

¹Σ

254

boron nitride

³Π

C_∞v

255

boron nitride

¹Σ

C_∞v

256

Cyano radical

²Σ

C_∞v

257

CN^-

cyanide anion

¹Σ

C_∞v

258

SiP

Silicon monophosphide

²Π

C_∞v

259

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

260

N₂

Nitrogen diatomic

261

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

262

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

263

Phosphorus mononitride

¹Σ

C_∞v

264

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

265

HCN

Hydrogen cyanide

¹Σ

C_∞v

266

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

267

HNC⁺

hydrogen isocyanide cation

268

HCP⁺

Phosphaethyne cation

269

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

270

LiNH₂

lithium amide

271

HBNH

Boranimine

¹Σ

C_∞v

272

H₂NN

Isodiazene

273

N₂H₂

(E)-diazene

¹A_g

C_2h

274

N₂H₂

(Z)-Diazene

¹A₁

C_2v

275

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

276

CH₂NH

Methanimine

¹A^'

C_s

277

CH₂NH⁺

Methanimine cation

278

CHNH₂

aminomethylene

279

CHNH₂⁺

Aminocarbene cation

280

CH₂PH

Phosphaethene

¹A^'

C_s

281

BH₂NH₂

Boranamine

282

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

283

N₂H₄

Hydrazine

¹A

C₂

284

N₂H₄⁺

hydrazine cation

²A_G

C_2h

285

CH₃NH₂

methyl amine

¹A^'

C_s

286

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

287

SiH₃NH₂

Silane, amino

288

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

289

BH₃PH₃

borane phosphine

290

BH₃NH₃

borane ammonia

¹A₁

C_3v

291

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

292

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

293

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

294

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

295

N₂H₇⁺

ammonia ammonium dimer

296

LiO

lithium oxide

²Σ

C_∞v

297

LiS

Lithium monosulfide

²Π

C_∞v

298

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

299

NaO

sodium monoxide

²Σ

C_∞v

300

Potassium monoxide

²Σ

C_∞v

301

KO⁺

Potassium monoxide cation

³Σ

C_∞v

302

NaS

Sodium sulfide

²Π

C_∞v

303

LiSe

Lithium monoselenide

304

CaO

Calcium monoxide

¹Σ

C_∞v

305

CaS

Calcium sulfide

¹Σ

C_∞v

306

boron monoxide

²Σ

C_∞v

307

ScO

Scandium monoxide

²Σ

C_∞v

308

GaS

Gallium monosulfide

309

Carbon monoxide

¹Σ

C_∞v

310

CO^-

carbon monoxide anion

²Π

C_∞v

311

CO⁺

carbon monoxide cation

²Σ

C_∞v

312

SiO

Silicon monoxide

¹Σ

C_∞v

313

SiS

silicon monosulfide

¹Σ

C_∞v

314

TiO

Titanium monoxide

³Δ

C_∞v

315

CSe

Carbon monoselenide

¹Σ

C_∞v

316

GeO

Germanium monoxide

¹Σ

C_∞v

317

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

318

GeS

Germanium monosulfide

¹Σ

C_∞v

319

SiSe

Silicon Monoselenide

320

SiSe⁺

Silicon Monoselenide cation

321

GeSe

Germanium monoselenide

322

Nitric oxide

²Π

C_∞v

323

NO^-

nitric oxide anion

³Σ

C_∞v

324

NO⁺

nitric oxide cation

¹Σ

C_∞v

325

Mononitrogen monosulfide

²Π

C_∞v

326

Phosphorus monoxide

²Π

C_∞v

327

phosphorus sulfide

²Σ

C_∞v

328

Vanadium monoxide

⁴Σ^-

329

NSe

Nitrogen monoselenide

²Π

C_∞v

330

AsS

Arsenic monosulfide

²Π

C_∞v

331

PSe

Phosphorus monoselenide

²Π

C_∞v

332

AsSe

Arsenic monoselenide

²Π

C_∞v

333

O₂

Oxygen diatomic

³Σ_g

D_∞h

334

O₂^-

oxygen diatomic anion

²Π

D_∞h

335

O₂^--

dioxygen dianion

336

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

337

Sulfur monoxide

³Σ

C_∞v

338

Sulfur monoxide

¹Σ

C_∞v

339

SO⁺

sulfur monoxide cation

²Π

C_∞v

340

S₂

Sulfur diatomic

³Σ_g

D_∞h

341

SeO

Selenium monoxide

³Σ

C_∞v

342

Se₂

Selenium diatomic

³Σ_g

D_∞h

343

LiOH

lithium hydroxide

¹Σ

C_∞v

344

KOH

Potassium hydroxide

¹Σ

C_∞v

345

BeOH

beryllium monohydroxide

²A^'

C_s

346

BeOH

beryllium monohydroxide

²Σ

C_∞v

347

HBO

Boron hydride oxide

¹Σ

C_∞v

348

HBS

hydrogen boron sulfide

¹Σ

C_∞v

349

COH

Hydroxymethylidyne

350

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

351

HCO

Formyl radical

²A^'

C_s

352

HCO^-

formyl anion

¹A^'

C_s

353

HCO⁺

Formyl cation

¹Σ

C_∞v

354

HNO

Nitrosyl hydride

¹A^'

C_s

355

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

356

NOH

Hydroxyimidogen

³A^"

C_s

357

NOH⁺

O-protonated nitric oxide

²A^'

C_s

358

HO₂

Hydroperoxy radical

²A^"

C_s

359

HO₂⁺

Hydroperoxy cation

³A^"

C_s

360

HSO⁺

Sulfur Monoxide, S-protonated

361

SOH

Sulfur Hydroxide

362

SOH⁺

Sulfur Monoxide, protonated

363

H₂CO

Formaldehyde

¹A₁

C_2v

364

H₂CO^-

formaldehyde anion

²A^'

C_s

365

H₂CO^-

formaldehyde anion

366

H₂CO⁺

formaldehyde cation

²B₂

C_2v

367

H₂CS

Thioformaldehyde

¹A₁

C_2v

368

H₂CS^-

thioformaldehyde anion

369

H₂CS^-

thioformaldehyde anion

370

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

371

H₂CSe

Selenoformaldehyde

372

H₂NO

nitroxide

²B₁

C_2v

373

H₂NO

nitroxide

²A^'

C_s

374

H₂O₂

Hydrogen peroxide

¹A

C₂

375

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

376

H₂OO

water oxide

377

HOSH

hydrogen thioperoxide

378

H₂S₂

Disulfane

¹A

C₂

379

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

380

H₂Se₂

hydrogen diselenide

381

CH₂OH

Hydroxymethyl radical

²A

C₁

382

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

383

CH₃O^-

methoxy anion

¹A₁

C_3v

384

CH₃O⁺

Methoxy cation

³A₁

C_3v

385

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

386

NH₂OH

hydroxylamine

¹A^'

C_s

387

NH₂OH⁺

Hydroxylamine cation

388

NH₂SH

Thiohydroxylamine

389

NH₂SH

Thiohydroxylamine

390

NH₃S

sulfidoazane

391

CH₃OH

Methyl alcohol

¹A^'

C_s

392

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

393

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

394

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

395

CH₃SH

Methanethiol

¹A^'

C_s

396

CH₃SH⁺

Methanethiol cation

²A^"

C_s

397

SiH₃OH

silanol

398

NH₂OH₂⁺

protonated hydroxylamine

399

NH₃OH⁺

N-protonated hydroxylamine

400

H₂OH₂O

water dimer

¹A^'

C_s

401

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

402

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

403

LiF

lithium fluoride

¹Σ

C_∞v

404

LiCl

lithium chloride

¹Σ

C_∞v

405

NaF

sodium fluoride

¹Σ

C_∞v

406

NaF⁺

sodium fluoride cation

²Σ

C_∞v

407

NaCl

Sodium Chloride

¹Σ

C_∞v

408

LiBr

Lithium Bromide

¹Σ

C_∞v

409

LiF⁺

lithium fluoride cation

²Π

C_∞v

410

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

411

TiCl

Titanium Monochloride

⁴Σ

C_∞v

412

ZnF

Zinc monofluoride

²Σ

C_∞v

413

CaBr

Calcium monobromide

414

Boron monofluoride

¹Σ

C_∞v

415

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

416

AlCl

Aluminum monochloride

¹Σ

C_∞v

417

ScF

Scandium monofluoride

¹Σ

C_∞v

418

GaF

Gallium monofluoride

¹Σ

C_∞v

419

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

420

AlBr

Aluminum monobromide

421

GaCl

Gallium monochloride

¹Σ_G

C_∞v

422

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

423

GaBr

Gallium monobromide

424

Fluoromethylidyne

²Π

C_∞v

425

SiF

silicon monofluoride

²Π

C_∞v

426

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

427

SiCl

Clorosilylidyne

²Π

C_∞v

428

CBr

Carbon monobromide

²Π

C_∞v

429

GeF

Germanium monofluoride

²Π

C_∞v

430

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

431

GeCl

Germanium monochloride

²Π

C_∞v

432

GeCl⁺

Germanium monochloride cation

433

SiBr

Silicon monobromide

²Π

C_∞v

434

SiBr⁺

Silicon monobromide cation

435

NCl

nitrogen monochloride

³Σ

C_∞v

436

AsF

Arsenic monofluoride

³Σ

C_∞v

437

AsCl

Arsenic monochloride

³Σ

C_∞v

438

PBr

Phosphorus monobromide

439

Oxygen monofluoride

²Π

C_∞v

440

ClO

Monochlorine monoxide

²Π

C_∞v

441

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

442

Monosulfur monofluoride

²Π

C_∞v

443

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

444

SCl

sulfur monochloride

²Π

C_∞v

445

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

446

BrO

Bromine monoxide

²Π

C_∞v

447

BrO⁺

Bromine monoxide cation

448

SeF

Selenium monofluoride

²Π

C_∞v

449

SBr

Sulfur monobromide radical

450

SBr⁺

Sulfur monobromide cation

451

SeCl

Selenium monochloride

²Π

C_∞v

452

SeBr

Selenium monobromide

453

BrCl

Bromine monochloride

¹Σ

C_∞v

454

F₂

Fluorine diatomic

¹Σ_g

D_∞h

455

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

456

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

457

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

458

ClF⁺

clorine monofluoride cation

²Π

C_∞v

459

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

460

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

461

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

462

BrF

Bromine monofluoride

¹Σ

C_∞v

463

Br₂

Bromine diatomic

¹Σ_g

D_∞h

464

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

465

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

466

HCF

Fluoromethylene

¹A^'

C_s

467

HCF

Fluoromethylene

³A^"

C_s

468

HSiF

fluorosilylene

469

HSiCl

Chlorosilylene

470

HSiBr

monobromosilylene

471

HOF

Hypofluorous acid

¹A^'

C_s

472

HOCl

hypochlorous acid

¹A^'

C_s

473

HOCl⁺

hypochlorous acid cation

474

HOBr

Hypobromous acid

¹A^'

C_s

475

F₂H⁺

Fluorine, protonated

¹A^'

C_s

476

ClFH⁺

Chlorine fluoride, F-protonated

477

FClH⁺

Chlorine fluoride, Cl-protonated

478

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

479

CH₂Br

bromomethyl radical

480

CH₂F

fluoromethyl radical

²A

C_s

481

CH₂F⁺

fluoromethyl cation

482

CH₂Cl⁺

chloromethyl cation

483

CH₂Cl

chloromethyl radical

²A^'

C_s

484

CH₂Cl

chloromethyl radical

²B₁

C_2v

485

NH₂Cl

chloramine

¹A^'

C_s

486

CH₃F⁺

methyl fluoride cation

487

CD₃F

methylfluoride-d3

¹A₁

C_3v

488

CH₃F

Methyl fluoride

¹A₁

C_3v

489

CH₃Cl

Methyl chloride

¹A₁

C_3v

490

CH₃Cl⁺

Methyl chloride cation

491

SiH₃F

monofluorosilane

¹A₁

C_3v

492

SiH₃Cl

chlorosilane

¹A₁

C₁

493

CH₃Br

methyl bromide

¹A₁

C_3v

494

GeH₃F

monofluorogermane

495

GeH₃Cl

monochlorogermane

496

SiH₃Br

bromosilane

¹A₁

C_3v

497

NH₃Cl⁺

protonated monochloroammonia

498

CH₃ClH⁺

methyl chloride, protonated

499

NH₄Cl

Ammonium chloride

500

LiNe⁺

Lithium Neon cation

501

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

502

Ar₂

Argon diatomic

¹S_g

D_∞h

503

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

504

Li₃

Lithium trimer

²B₂

C_2v

505

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

506

C₃

carbon trimer

¹Σ_g

D_∞h

507

C₃

carbon trimer

¹A₁

C_2v

508

SiC₂

Silicon dicarbide

509

C₃H₃

cyclopropenyl radical

²A^'

C_s

510

C₃H₄

cyclopropene

¹A₁

C_2v

511

CH₂CCH₂

allene

¹A₁

D_2d

512

CH₃CCH

propyne

¹A^'

C_3v

513

C₃H₅

Allyl radical

²A₂

C_2v

514

C₃H₅

Allyl radical

²A^"

C_s

515

C₃H₆

Cyclopropane

¹A₁^'

D_3h

516

CH₂CHCH₃

Propene

¹A^'

C_s

517

C₃H₇

n-Propyl radical

²A^"

C₁

518

C₃H₇⁺

cyclopropane, protonated

519

CH₃CHCH₃

Isopropyl radical

²A

C₂

520

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

521

C₃H₈

Propane

¹A₁

C_2v

522

Si₃H₈

trisilane

523

LiCN

lithium cyanide

¹Σ

C*V LiCN

524

LiCN

lithium cyanide

¹A^'

C_s

525

LiCN

lithium cyanide

¹Σ

C*V LiNC

526

NaCN

Sodium Cyanide

¹Σ

C_∞v

527

NaCN

Sodium Cyanide

¹A

C_s

528

NaCN

Sodium Cyanide

¹Σ

C_∞v

529

KCN

Potassium cyanide

¹Σ

C_∞v

530

KCN

Potassium cyanide

¹Σ

C_∞v

531

KCN

Potassium cyanide

¹A^'

C_s

532

ZnCN

Zinc monocyanide

²Σ

C_∞v

533

ZnNC

Zinc isocyanide

²Σ

C_∞v

534

AlCN

Aluminum monocyanide

535

AlNC

Aluminum isocyanide

536

CNN

Diazocarbene

537

N₃

azide radical

²Π_g

D_∞h

538

N₃⁺

azide cation

³Σ_g

D_∞h

539

N₃⁺

azide cation

³Σ

C_∞v

540

HCCN

cyanomethylene

³A^"

C_s

541

HCCN

cyanomethylene

³Σ

C_∞v

542

HCCN

cyanomethylene

543

HN₃

hydrogen azide

¹A^'

C_s

544

HN₃⁺

Hydrazoic acid cation

545

HNCNH

diiminomethane

¹A

C₂

546

NH₂CN

cyanamide

¹A₁

C_2v

547

HNNNH⁺

1,2-Triazadienium

548

NH₂NN⁺

hydrazoic acid, protonated

549

CH₃CN

Acetonitrile

¹A₁

C_3v

550

CH₃CN^-

acetonitrile anion

²E

C_3v

551

CH₃CN^-

acetonitrile anion

²A^'

C_s

552

CHNCH₂

2H-Azirine

553

CHNHCH

1H-Azirine

554

H₂CCNH

Ethenimine

555

H₂CNCH

methyleneaminomethylene

556

HCCNH₂

Ethynamine

557

HCNCH₂⁺

2H-Azirine cation

558

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

559

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

560

NH₂CNH⁺

cyanamide, cn protonated

561

NH₃CN⁺

cyanamide, amine protonated

562

CH₂CHNH

vinylazine

²A^"

CS cis

563

CH₂CHNH

vinylazine

²A^"

CS trans

564

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

565

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

566

CH₃CH₂NH₂

Ethylamine

567

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

568

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

569

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

570

Li₂O

dilithium oxide

¹Σ_g

D_∞h

571

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

572

Li₂S

dilithium sulfide

¹A₁

C_2v

573

Na₂O

disodium monoxide

¹Σ_g

Linear

574

Na₂O

disodium monoxide

¹A₁

C_2v

575

Na₂S

Sodium sulfide

576

Na₂S

Sodium sulfide

577

LiO₂

Lithium dioxide

578

NaO₂

Sodium superoxide

579

CCO

Dicarbon monoxide

³Σ

C_∞v

580

CCO

Dicarbon monoxide

¹Π

C_∞v

581

NCO

isocyanato radical

²Π

C_∞v

582

N₂O

Nitrous oxide

¹Σ

C_∞v

583

N₂O^-

Nitrous oxide anion

²A^'

C_s

584

CO₂

Carbon dioxide

¹Σ_g

D_∞h

585

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

586

OCS

Carbonyl sulfide

¹Σ

C_∞v

587

CS₂

Carbon disulfide

¹Σ_g

D_∞h

588

CS₂^-

Carbon disulfide anion

²A₁

C_2v

589

TiO₂

Titanium dioxide

¹A₁

C_2v

590

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

591

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

592

OCSe

Carbonyl selenide

¹Σ

C_∞v

593

SCSe

Carbon sulfide selenide

594

CSe₂

Carbon diselenide

¹A₁

D_∞h

595

NO₂

Nitrogen dioxide

²A₁

C_2v

596

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

597

NSO

sulfinyl amidogen

598

SNO

Nitrogen oxide sulfide

599

O₃

Ozone

¹A₁

C_s

600

SO₂

Sulfur dioxide

¹A₁

C_2v

601

SSO

Disulfur monoxide

¹A^'

C_s

602

S₃

Sulfur trimer

¹A₁

C_2v

603

S₃

Sulfur trimer

604

S₃⁺

Sulfur trimer cation

²B₂

C_2v

605

SeO₂

Selenium dioxide

¹A₁

C_2v

606

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

607

HCCO

ketenyl radical

²Π

C_∞v

608

HCCO

ketenyl radical

²A^"

C_s

609

HCNO

fulminic acid

¹Σ

C_∞v

610

HCNO

fulminic acid

¹A^'

C_s

611

HNCS

Isothiocyanic acid

612

HNCS

Isothiocyanic acid

613

HSCN

thiocyanic acid

¹A^'

C_s

614

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

615

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

616

HOCO

Hydrocarboxyl radical

¹A^'

cis

617

HOCO

Hydrocarboxyl radical

¹A^'

trans

618

O₃H⁺

protonated ozone

¹A^'

C_s

619

O₃H⁺

protonated ozone

620

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

621

C₂H₂O

Oxirene

¹A₁

C_2v

622

CH₂CO

Ketene

¹A₁

C_2v

623

CH₂CS

Thioketene

624

Be(OH)₂

Beryllium hydroxide

625

Be(OH)₂

Beryllium hydroxide

626

Be(OH)₂

Beryllium hydroxide

627

NH₂NO

Nitrosamide

¹A

C₁

628

H₂COO

Dioxymethyl radical

²A^'

C_s

629

H₂COO⁺

dioxymethyl cation

²A^'

C_s

630

HCOOH

Formic acid

¹A^'

C_s

631

HCOOH

Formic acid

632

HSSSH

trisulfane

¹A^'

C_s

633

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

634

BH₃CO

Borane carbonyl

¹A₁

C_3v

635

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

636

CH₂COH⁺

ketene, protonated

637

CH₂NOH

formaldoxime

¹A^'

C_s

638

CH₃NO

nitrosomethane

¹A^'

C_s

639

CHONH₂

formamide

¹A^'

Planar

640

CHONH₂

formamide

¹A

Non-Planar

641

CNOH₃

1,2-oxaziridine

¹A

C₁

642

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

643

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

644

CHSNH₂

thioformamide

645

NHCHSH

Methanimidothioic acid

646

C₂H₄O

Ethylene oxide

¹A₁

C_2v

647

C₂H₄O⁺

ethylene oxide cation

648

CH₃CHO

Acetaldehyde

¹A^'

C_s

649

CH₃CHO⁺

acetaldehyde cation

650

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

651

C₂H₄S

Thiirane

¹A₁

C_2v

652

CH₂CHSH

Ethenethiol

653

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

654

NH₂CHOH⁺

Formamide, O-protonated

655

CH₃SSH

Hydrogen methyl disulfide

656

HSCH₂SH

Methanedithiol

657

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

658

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

659

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

660

NH₂CH₂OH

aminomethanol

661

CH₃CH₂OH

Ethanol

¹A^'

C_s

662

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

663

CH₃CH₂SH

ethanethiol

¹A^'

C_s

664

CH₃CH₂SH

ethanethiol

¹A

C₁

665

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

666

CH₃SCH₃⁺

dimethyl sulfide cation

667

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

668

CuF₂

Copper difluoride

²Π_g

D_∞h

669

CNF

iso cyanogen fluoride

¹Σ

C_∞v

670

BrCN

Cyanogen bromide

¹Σ

C_∞v

671

FBO

Boron monofluoride monoxide

672

BeBr₂

Beryllium bromide

673

CaBr₂

Calcium dibromide

674

FCO

Carbonyl fluoride

²A^'

C_s

675

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

676

ClCO

carbonyl monochloride

²A^'

C_s

677

BF₂

Boron difluoride radical

²A₁

C_2v

678

FNO

Nitrosyl fluoride

¹A^'

C_s

679

ClNO

Nitrosyl chloride

¹A^'

C_s

680

FNS

Thionitrosyl fluoride

¹A^'

C_s

681

FSN

Thiazyl fluoride

¹A^'

C_s

682

OPCl

Phosphorus oxychloride

683

CF₂

Difluoromethylene

¹A₁

D_∞h

684

CFCl

chlorofluoromethylene

¹A^'

C_s

685

SiF₂

Silicon difluoride

¹A₁

C_2v

686

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

687

GeCl₂

Germanium dichloride

¹A₁

C_2v

688

CBr₂

dibromomethylene

¹A₁

C_2v

689

CBr₂

dibromomethylene

³B₁

C_2v

690

FOO⁺

Fluorine dioxide cation

691

OClO

Chlorine dioxide

²B₁

D_∞h

692

OClO^-

Chlorine dioxide anion

¹A^'

C_s

693

ClSO

Sulfur chloride oxide

²A^"

C_s

694

BrOO

Bromine dioxide

695

OBrO

Bromine dioxide radical

²B₁

C_2v

696

PF₂

Phosphorus difluoride

697

PF₂⁺

Phosphorus difluoride cation

698

FClO

chlorosyl fluoride

¹A^'

C_s

699

ClOF

Chlorine hypofluorite

¹A^'

C_s

700

SF₂

sulfur difluoride

¹A₁

C_2v

701

SeF₂

Selenium difluoride

702

SeCl₂

Selenium Dichloride

703

SBr₂

Sulfur dibromide

704

SeBr₂

Selenium dibromide

705

Br₃^-

tribromide anion

706

SFCl

Sulfur chloride fluoride

707

HCCF

Fluoroacetylene

¹Σ

C_∞v

708

HCCCl

Chloroacetylene

¹Σ

C_∞v

709

HCCBr

bromoacetylene

¹Σ

C_∞v

710

HFCO⁺

formyl fluoride cation

²A^'

C_s

711

CHCl₂

dichloromethyl radical

²B₁

C_2v

712

CHCl₂

dichloromethyl radical

²A^'

C_s

713

CHF₂

difluoromethyl radical

²A

C_s

714

CHF₂⁺

difluoromethyl cation

715

CHFCl

Chlorofluoromethyl radical

716

CHFCl⁺

Chlorofluoromethyl cation

717

CHCl₂⁺

dichloromethyl cation

718

CHBr₂

dibromomethyl radical

719

NHF₂

difluoramine

720

NHCl₂

dichloroamine

721

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

722

SiH₂F₂

difluorosilane

723

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

724

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

725

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

726

CH₂Br₂

dibromomethane

¹A₁

C_2v

727

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

728

CH₃MgBr

Methyl Magnesium Bromide

729

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

730

CH₂FOH

fluoromethanol

731

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

732

CHClCH₃

1-chloroethyl radical

²A

C₁

733

C₂H₅Br

Ethyl bromide

¹A^'

C_s

734

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

735

C₄

Carbon tetramer

³Σ_g

D_∞h

736

C₄

Carbon tetramer

737

C₄H₂

Diacetylene

¹Σ_g

D_∞h

738

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

739

C₄H₄

Tetrahedrane

740

C₄H₆

1-Methylcyclopropene

¹A

C₁

741

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

742

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

743

C₄H₈

methylcyclopropane

¹A^'

C_s

744

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

745

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

746

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

747

Li₃N

trilithium nitride

¹A^'

D_3h

748

Li₃N

trilithium nitride

¹A₁

C_3v

749

C₂N₂

Cyanogen

¹Σ_g

D_∞h

750

As₄

Arsenic tetramer

¹A₁

T_d

751

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

752

H₂CNCN

cyanamide, methylene

753

HNCCNH

Ethenediimine

754

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

755

CH₃N₃

methyl azide

¹A^'

C_s

756

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

757

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

758

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

759

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

760

C₂H₅CN

ethyl cyanide

¹A^'

C_s

761

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

762

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

763

H₂NCHCHNH₂

diaminoethylene

764

CH₇N₃

triaminomethane

765

C₄H₈

cyclobutane

¹A₁

D_2d

766

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

767

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

768

N(SiH₃)₃

trisilylamine

769

(CH₃)₃NH⁺

protonated trimethyl amine

770

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

771

K₂O₂

dipotassium dioxide

772

C₃O

Tricarbon monoxide

¹Σ

C_∞v

773

ONNO

NO dimer

¹A_g

trans C2H

774

ONNO

NO dimer

¹A₁

cis C2V

775

S₂N₂

Disulfur dinitride

¹A_G

D_2h

776

CS₃^--

Carbonotrithioate

777

NO₃^-

nitrate anion

¹A₁^'

D_3h

778

SO₃

Sulfur trioxide

¹A₁^'

D_3h

779

SO₃^--

Sulfate dianion

780

S₄

Sulfur tetramer

781

S₄

Sulfur tetramer

782

S₄

Sulfur tetramer

783

HNO₃

Nitric acid

¹A^'

C_s

784

NH₂NO₂

nitramide

¹A^'

C_s

785

C₃H₂O

Propadienal

786

C₃H₂O

Propadienal

787

C₂H₂O₂

Ethanedial

¹A_g

C_2h

788

H₂SO₃

Sulfurous acid

¹A^'

C_s

789

C₂H₃NO

Nitrosoethylene

790

CH₃NCO

methylisocyante

791

HOCH₂CN

cyanomethanol

792

CH₃NO₂

Methane, nitro-

¹A^'

C_s

793

NH₂COOH

Carbamic acid

¹A^'

C_s

794

NH₂COOH

Carbamic acid

¹A

C₁

795

H₃AlO₃

Aluminum hydroxide

796

CH₂CHCHO

Acrolein

¹A^'

C_s

797

CH₂CHCHO

Acrolein

798

NH₂CONH₂

Urea

¹A₁

C_2v

799

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

800

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

801

CH₃COCH₂

Acetonyl radical

²A^"

C_s

802

CH₂C(OH)NH₂

1-amino vinyl alchohol

803

CH₃C(OH)=NH

Ethaninidic acid

804

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

805

HCONHCH₃

N-methylformamide

¹A^'

CS cis

806

HCONHCH₃

N-methylformamide

¹A^'

CS trans

807

CH₃CSNH₂

Ethanethioamide

808

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

809

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

810

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

811

C₃H₅OH

Cyclopropanol

¹A

C₁

812

C₃H₆O

2-Propen-1-ol

¹A

C₁

813

C₃H₆O

Acetone enol

¹A^'

C_s

814

C₃H₆O

Oxetane

¹A₁

C_2v

815

C₃H₆O

Oxetane

¹A^'

C_s

816

CH₃CH₂CHO

Propanal

¹A^'

C_s

817

CH₃COCH₃

Acetone

¹A₁

C_2v

818

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

819

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

820

C₃H₇OH

1-Propanol

821

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

822

Li₂F₂

Lithium fluoride dimer

823

FNO₂

Nitryl fluoride

¹A₁

C_2v

824

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

825

ClONO

chlorine nitrite

¹A^'

CS cis

826

CF₂O

Carbonic difluoride

¹A₁

C_2v

827

CF₂O⁺

Carbonic difluoride cation

828

BF₃⁺

boron trifluoride cation

²B₂

C_2v

829

BF₃⁺

boron trifluoride cation

830

BClF₂

Chlorodifluoroborane

831

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

832

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

833

BCl₃⁺

Boron Trichloride cation

834

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

835

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

836

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

837

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

838

CF₂Cl

difluorochloromethyl radical

839

SiF₃

Silicon trifluoride radical

²A₁

C_3v

840

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

841

CFCl₂

dichlorofluoromethyl radical

842

CBr₃

tribromomethyl radical

843

ClO₂F

Chloryl fluoride

¹A^'

C_s

844

ClOOCl

Dichlorine dioxide

¹A

C₂

845

SSCl₂

Thiothionyl chloride

846

NF₃

Nitrogen trifluoride

¹A₁

C_3v

847

NCl₃

nitrogen trichloride

¹A₁

C_3v

848

AsCl₃

Arsenous trichloride

¹A₁

C_3v

849

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

850

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

851

ClF₃

Chlorine trifluoride

¹A₁

C_2v

852

HClO₃

Chloric Acid

¹A^'

C_s

853

HClO₃

Chloric Acid

¹A

C₁

854

CHF₃

Methane, trifluoro-

¹A₁

C_3v

855

SiHF₃

trifluorosilane

856

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

857

CHFClBr

fluorochlorobromomethane

¹A

C₁

858

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

859

CHBr₂F

dibromofluoromethane

860

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

861

AsF₃H⁺

Arsenic trifluoride, protonated

862

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

863

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

864

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

865

CHBrCHBr

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

866

CHBrCHBr

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

867

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

868

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

869

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

870

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

871

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

872

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

873

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

874

CH₂BrCH₂Cl

1-bromo-2-chloroethane

875

CH₂BrCH₂Cl

1-bromo-2-chloroethane

876

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

877

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

878

CH₂CHCH₂F

Allyl Fluoride

879

CH₂CHCH₂F

Allyl Fluoride

880

CH₃CHCHF

trans-1-Fluoro-1-propene

881

CH₂FCH₂OH

2-fluoroethanol

882

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

883

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

884

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

885

CH₂FCH₂CH₃

1-Fluoropropane

886

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

887

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

888

B₅H₉

pentaborane9

889

C₅H₄

pentatetraene

890

C₅H₆

Propellane

¹A₁

D_3h

891

C₅H₈

Bicyclo[1.1.1]pentane

892

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

893

CH₂N₄

1H-Tetrazole

¹A^'

C_s

894

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

895

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

896

C₄H₄N

pyrrolide radical

²A₂

C_2v

897

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

898

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

899

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

900

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

901

C₄H₅N

Pyrrole

¹A₁

C_2v

902

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

903

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

904

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

905

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

906

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

907

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

908

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

909

B₂O₃

diboron trioxide

910

B₂O₃

diboron trioxide

911

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

912

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

913

HSO₄^-

bisulfate anion

¹A^'

C_s

914

CHOOCHO

diformyl ether

915

C₃H₃NO

Isoxazole

¹A^'

C_s

916

C₃H₃NO

Oxazole

¹A^'

C_s

917

C₃H₃NS

Thiazole

918

C₄H₄O

Furan

¹A₁

C₂

919

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

920

C₄H₄Se

selenophene

921

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

922

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

923

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

924

CH₂CHSCHCH₂

Divinyl sulfide

925

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

926

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

927

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

928

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

929

C₄H₁₀O

1-Butanol

¹A^'

C_s

930

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

931

C₄H₁₀O

Methyl propyl ether

¹A

C₁

932

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

933

C₄H₉SH

1-Butanethiol

934

BrONO₂

Bromine nitrate

¹A^'

C_s

935

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

936

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

937

TiF₄

Titanium tetrafluoride

¹A₁

T_d

938

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

939

GeF₄

Germanium tetrafluoride

¹A₁

T_d

940

CCl₄

Carbon tetrachloride

¹A₁

T_d

941

CBrCl₂F

bromodichlorofluoromethane

942

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

943

CBr₂ClF

dibromochlorofluoromethane

944

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

945

CFBr₃

fluorotribromomethane

¹A₁

C_3v

946

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

947

CBr₄

Carbon tetrabromide

¹A₁

T_d

948

SiBr₄

Silicon tetrabromide

¹A₁

T_d

949

GeBr₄

Germanium tetrabromide

950

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

951

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

952

SeF₄

Selenium tetrafluoride

953

SCl₄

Sulfur tetrachloride

954

CH₂ClCCCl

1,3-dichloropropyne

955

CHCl₂CCH

3,3-dichloropropyne

956

CHCl₂CHO

dichloroacetaldehyde

957

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

958

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

959

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

960

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

961

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

962

CH₂FCH₂CH₂F

1,3-difluoropropane

963

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

964

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

965

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

966

C₂H₂N₂O

Furazan

967

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

968

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

969

C₆H₂

hexatriyne

¹Σ_g

D_∞h

970

C₆H₆

Prismane

971

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

972

C₆H₆

Benzene

¹A_1g

D_6h

973

C₆H₆

Benzvalene

¹A₁

C_2v

974

C₆H₆

Dewar Benzene

975

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

976

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

977

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

978

C₆H₈

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

¹A^'

C_2h

979

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

980

C₆H₁₀

3-Hexyne

¹A₁

C_2v

981

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

982

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

983

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

984

C₆H₁₂

hex-1-ene

¹A^'

C_s

985

N₃P₃

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

986

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

987

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

988

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

989

C₃H₂O₃

vinylene carbonate

990

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

991

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

992

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

993

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

994

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

995

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

996

C₅H₆O

2H-Pyran

997

C₅H₆O

Pentadienal

998

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

999

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1000

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1001

C₅H₈O

Cyclopentanone

¹A

C₂

1002

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1003

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1004

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1005

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1006

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1007

C₄F₂

difluorobutadiyne

1008

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1009

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1010

C₂ClF₃

Ethene, chlorotrifluoro-

1011

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1012

CFClCClF

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

¹A_G

C_2h

1013

CFClCFCl

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

¹A₁

C_2v

1014

C₂Br₄

tetrabromoethene

1015

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1016

SiF₅^-

silicon pentafluoride anion

1017

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1018

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1019

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1020

CHFClCHClF

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

¹A_G

C_i

1021

CHFClCHFCl

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

¹A

C₂

1022

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1023

CHCl₂CHCl₂

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

1024

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1025

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1026

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1027

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1028

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1029

C₄H₈O₂

Butanoic acid

¹A

C₁

1030

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1031

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1032

CH(CN)₃

tricyanomethane

1033

HN=C=C(CN)₂

Dicyanoketenimine

1034

C₅H₄O₂

furfural

¹A^'

OCCO cis

1035

C₅H₄O₂

furfural

¹A^'

OCCO trans

1036

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1037

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1038

C₅H₈O₂

Acetylacetone

¹A

C₂

1039

C₇H₁₀

Norbornene

1040

C₆H₁₂O

Oxepane

1041

F₂CCCF₂

tetrafluoroallene

1042

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1043

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1044

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1045

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1046

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1047

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1048

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1049

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1050

C₈H₆

Calicene

¹A₁

C_2v

1051

C₈H₈

cubane

¹A_1G

O_h

1052

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1053

C₈H₁₆

cyclooctane

¹A₁

D_4d

1054

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1055

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1056

S₄N₄

Tetrasulfur tetranitride

1057

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1058

C₅H₉NO₂

Proline

¹A

C₁

1059

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1060

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1061

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1062

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1063

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1064

C₆H₄Cl₂

1,4-dichlorobenzene

1065

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1066

C₉H₂₀

Nonane

¹A₁

C_2v

1067

C(CN)₄

tetracyanomethane

¹A₁

T_d

1068

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1069

C₃F₆

hexafluoropropene

1070

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1071

C₈H₁₈O

1-Octanol

1072

C₁₀H₈

Azulene

¹A₁

C_2v

1073

C₁₀H₈

naphthalene

¹A_g

D_2h

1074

C₁₀H₁₀

bullvalene

1075

C₁₀H₂₂

Decane

¹A_G

C_2h

1076

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1077

C₁₂H₈

biphenylene

¹A_g

D_2h

1078

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1079

S₂F₁₀

disulphur decafluoride

1080

C₁₃H₁₀

Fluorene

1081

C₁₄H₁₄

Bibenzyl

¹A

C₂

1082

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1083

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1084

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1085

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1086

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	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 cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Be⁺	Beryllium atom cation	be+
24	Mg^-	Magnesium atom anion	mg-
25	Mg⁺	Magnesium atom cation	mg+
26	Ca	Calcium atom	ca
27	Ca^-	Calcium atom anion	ca-
28	Ca⁺	Calcium atom cation	ca+
29	Zn	Zinc atom	zn
30	Zn^-	Zinc atom anion	zn-
31	Zn⁺	Zinc atom cation	zn+
32	BeH^-	berylium monohydride anion	beh-
33	BeH⁺	beryllium monohydride cation	beh+
34	MgH^-	magnesium monohydride anion	mgh-
35	MgH⁺	magnesium monohydride cation	mgh+
36	CaH⁺	Calcium monohydride cation	cah+
37	ZnH	Zinc monohydride	znh
38	BeH₂	beryllium dihydride	beh2
39	CaH₂	Calcium Hydride	cah2
40	ZnH₂	Zinc hydride	znh2
41	B^-	Boron atom anion	b-
42	B⁺	Boron atom cation	b+
43	BH^-	boron monohydride anion	bh-
44	BH⁺	boron monohydride cation	bh+
45	AlH	aluminum monohydride	alh
46	AlH^-	aluminum monohydride anion	alh-
47	AlH⁺	aluminum monohydride cation	alh+
48	BH₂	boron dihydride	bh2
49	BH₂⁺	Boron dihydride cation	bh2+
50	AlH₂	aluminum dihydride	alh2
51	AlH₂^-	aluminum dihydride anion	alh2-
52	AlH₂⁺	aluminum dihydride cation	alh2+
53	BH₃	boron trihydride	bh3
54	BH₃^-	boron trihydride anion	bh3-
55	AlH₃⁺	aluminum trihydride cation	alh3+
56	GaH₃	Gallium trihydride	gah3
57	AlH₄^-	Aluminum tetrahydride anion	alh4-
58	C^-	Carbon atom anion	c-
59	C⁺	Carbon atom cation	c+
60	Si⁺	Silicon atom cation	si+
61	Ti	Titanium atom	ti
62	Ti^-	Titanium atom anion	ti-
63	Ti⁺	Titanium atom cation	ti+
64	Sn	Tin atom	sn
65	Sn⁺	Tin cation	sn+
66	CH^-	methylidyne anion	ch-
67	CH⁺	Methylidyne cation	ch+
68	SiH₂	silicon dihydride	sih2
69	SiH₂^-	silicon dihydride anion	sih2-
70	SiH₂⁺	silicon dihydride cation	sih2+
71	SiH₃^-	Silyl anion	sih3-
72	CD₄	methane-d4	cd4
73	CH₂D₂	methane-d2	ch2d2
74	CH₃D	methane-d	ch3d
75	CH₄⁺	Methane cation	ch4+
76	CHD₃	methane-d3	chd3
77	SiH₄⁺	Silane cation	sih4+
78	SnH₄	Stannane	snh4
79	N^-	Nitrogen atom anion	n-
80	N⁺	Nitrogen atom cation	n+
81	P^-	Phosphorus atom anion	p-
82	P⁺	Phosphorus atom cation	p+
83	Sb	Antimony atom	sb
84	NH	Imidogen	nh
85	NH^-	Imidogen anion	nh-
86	NH⁺	imidogen cation	nh+
87	PH^-	phosphorus monohydride anion	ph-
88	PH⁺	phosphorus monohydride cation	ph+
89	SbH	Antimony monohydride	sbh
90	ND₂	Amidogen-d2	nd2
91	NH₂^-	amino anion	nh2-
92	PH₂	Phosphino radical	ph2
93	PH₂^-	Phosphino anion	ph2-
94	PH₂⁺	Phosphino cation	ph2+
95	AsH₂	Arsenic dihydride	ash2
96	AsH₂⁺	Arsenic dihydride cation	ash2+
97	ND₃	Ammonia-d3	nd3
98	SbH₃	Stibine	sbh3
99	O^-	Oxygen atom anion	o-
100	O⁺	Oxygen atom cation	o+
101	Cr	Chromium atom	cr
102	Te	Tellurium atom	te
103	Te⁺	Tellurium atom cation	te+
104	DO	Hydroxyl-d	od
105	DS	Mercapto-d	ds
106	TeH	Telluryl radical	teh
107	D₂O	Deuterium oxide	d2o
108	D₂S	Hydrogen sulfide-d2	d2s
109	H₂Te	Hydrogen Telluride	h2te
110	Mn	Manganese atom	mn
111	I	Iodine atom	iodine
112	I^-	Iodine atom anion	iodine-
113	I⁺	Iodine atom cation	iodine+
114	DF	Hydrofluoric acid-d	df
115	DCl	Hydrochloric acid-d	dcl
116	HI	Hydrogen iodide	hi
117	HI⁺	Hydrogen iodide cation	hi+
118	H₂F⁺	dihydrogen fluoride cation	h2f+
119	H₂I⁺	Iodonium	h2i+
120	Ne^-	Neon atom anion	ne-
121	Ar	Argon atom	ar
122	Ar^-	Argon atom anion	ar-
123	Ar⁺	Argon atom cation	ar+
124	Fe	Iron atom	fe
125	Xe	Xenon atom	xe
126	NeH⁺	neon hydrogen cation	neh+
127	XeH⁺	Xenon, protonated	xeh+
128	Co	Cobalt atom	cobalt
129	Ni	Nickel atom	ni
130	Li₂	Lithium diatomic	li2
131	Li₂^-	lithium diatomic anion	li2-
132	NaLi^-	lithium sodium anion	lina-
133	NaLi⁺	lithium sodium cation	lina+
134	LiK	Lithium Potassium	lik
135	NaK	Sodium Potassium	nak
136	K₂	Potassium diatomic	k2
137	Cu₂	Copper diatomic	cu2
138	Be₂^-	Beryllium diatomic anion	be2-
139	Be₂⁺	Beryllium diatomic cation	be2+
140	Mg₂	Magnesium diatomic	mg2
141	Mg₂^-	magnesium diatomic anion	mg2-
142	Mg₂⁺	magnesium diatomic cation	mg2+
143	Ca₂	Calcium diatomic	ca2
144	B₂^-	Boron diatomic anion	b2-
145	Al₂	Aluminum diatomic	al2
146	Al₂^-	aluminum diatomic anion	al2-
147	Al₂⁺	aluminum diatomic cation	al2+
148	LiBH₄	Lithium borohydride	libh4
149	BC^-	boron monocarbide anion	bc-
150	BC⁺	boron monocarbide cation	bc+
151	C₂^-	carbon diatomic anion	c2-
152	SiC^-	silicon monocarbide anion	sic-
153	SiC⁺	silicon monocarbide cation	sic+
154	Si₂	Silicon diatomic	si2
155	Si₂^-	silcon diatomic anion	si2-
156	Si₂⁺	silcon diatomic cation	si2+
157	C₂H⁺	Ethynyl cation	c2h+
158	ZnCH₂	Zinc methylene	znch2
159	CCH₂	vinylidene	vinylidene
160	CuCH₃	monomethyl copper	cuch3
161	ZnCH₃	Zinc monomethyl	znch3
162	CH₃CH	methylmethylene	ch3ch
163	CH₂SiH₂	silaethylene	ch2sih2
164	C₂H₅⁺	Ethyl cation	c2h5+
165	CH₃SiH₃	methyl silane	ch3sih3
166	GeH₃CH₃	methyl germane	geh3ch3
167	C₂H₇⁺	Ethane, protonated	c2h7+
168	LiN⁺	Lithium Nitride cation	lin+
169	BeN^-	Beryllium mononitride anion	ben-
170	BN^-	boron nitride anion	bn-
171	AlN^-	aluminum mononitride anion	aln-
172	AlN⁺	aluminum mononitride cation	aln+
173	BN⁺	boron nitride cation	bn+
174	AlN	Aluminum nitride	aln
175	CN⁺	Cyano cation	cn+
176	CP	Carbon monophosphide	cp
177	CP^-	carbon monophosphide anion	cp-
178	CP⁺	carbon monophosphide cation	cp+
179	SiN	Silicon nitride	sin
180	SiN^-	silicon mononitride anion	sin-
181	SiN⁺	silicon mononitride cation	sin+
182	SiP^-	Silicon monophosphide anion	sip-
183	SiP⁺	Silicon monophosphide cation	sip+
184	TiN	Titanium mononitride	tin
185	PN^-	phosphorus nitride anion	pn-
186	PN⁺	phosphorus nitride cation	pn+
187	P₂^-	phosphorus diatomic anion	p2-
188	P₂⁺	phosphorus diatomic cation	p2+
189	AsN	Arsenic mononitride	asn
190	AsP	Arsenic monophosphide	asp
191	SbN	Antimony nitride	sbn
192	As₂	Arsenic diatomic	as2
193	HNB	hydrogen nitrogen boron	hnb
194	HNC	hydrogen isocyanide	hnc
195	HCN^-	Hydrogen cyanide anion	hcn-
196	HCP	Phosphaethyne	hcp
197	NNH	Dinitrogen monohydride	nnh
198	HPO	Hydrogen phosphorus oxide	hpo
199	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
200	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
201	H₂CN⁺	hydrocyanonium cation	h2cn+
202	HCNH⁺	N-protonated HCN	hcnh+
203	P₂H₄	Diphosphine	p2h4
204	CH₃PH₂	Methyl phosphine	ch3ph2
205	CH₃NH₃⁺	protonated methylamine	ch3nh3+
206	LiO^-	lithium oxide anion	lio-
207	LiO⁺	lithium oxide cation	lio+
208	NaO^-	sodium oxide anion	nao-
209	NaO⁺	sodium oxide cation	nao+
210	CuO	Copper Monoxide	cuo
211	BeO	beryllium oxide	beo
212	BeO^-	Beryllium monoxide anion	beo-
213	BeS	beryllium sulfide	bes
214	MgO	magnesium oxide	mgo
215	MgO^-	magnesium oxide anion	mgo-
216	MgO⁺	magnesium oxide cation	mgo+
217	MgS	magnesium sulfide	mgs
218	MgS^-	magnesium sulfide anion	mgs-
219	MgS⁺	magnesium sulfide cation	mgs+
220	ZnO	zinc monoxide	zno
221	ZnS	Zinc sulfide	zns
222	BeS^-	Beryllium monosulfide anion	bes-
223	BeS⁺	Beryllium monosulfide cation	bes+
224	BO^-	boron monoxide anion	bo-
225	AlO	Aluminum monoxide	alo
226	AlO^-	Aluminum monoxide anion	alo-
227	AlO⁺	aluminum monoxide cation	alo+
228	BS	boron sulfide	bs
229	BS^-	boron monosulfide anion	bs-
230	BS⁺	boron monosulfide cation	bs+
231	AlS	Aluminum sulfide	als
232	AlS^-	aluminum monosulfide anion	als-
233	AlS⁺	aluminum monosulfide cation	als+
234	BO⁺	boron monoxide cation	bo+
235	CS	carbon monosulfide	cs
236	CS^-	carbon monosulfide anion	cs-
237	CS⁺	carbon monosulfide cation	cs+
238	SiO^-	silicon monoxide anion	sio-
239	SiO⁺	silicon monoxide cation	sio+
240	SiS^-	silicon monosulfide anion	sis-
241	SiS⁺	silicon monosulfide cation	sis+
242	CSe^-	Carbon monoselenide anion	cse-
243	CSe⁺	Carbon monoselenide cation	cse+
244	NS⁺	nitrogen sulfide cation	ns+
245	PO^-	phosphorus monoxide anion	po-
246	PO⁺	phosphorus monoxide cation	po+
247	PS^-	phosphorus monosulfide anion	ps-
248	PS⁺	phosphorus monosulfide cation	ps+
249	AsO	Arsenic monoxide	aso
250	SO^-	sulfur monoxide anion	so-
251	S₂^-	sulfur diatomic anion	s2-
252	S₂⁺	sulfur diatomic cation	s2+
253	SeO^-	selenium monoxide anion	seo-
254	SeO⁺	selenium monoxide cation	seo+
255	SeS	Selenium monosulfide	ses
256	SeS^-	selenium monosulfide anion	ses-
257	SeS⁺	selenium monosulfide cation	ses+
258	TeO	Tellurium monoxide	teo
259	Se₂^-	selenium diatomic anion	se2-
260	Se₂⁺	selenium diatomic cation	se2+
261	Te₂	Tellurium diatomic	te2
262	NaOH	sodium hydroxide	naoh
263	MgOH	magnesium hydroxide	mgoh
264	CaOH	Calcium monohydroxide	caoh
265	HCS	Thioformyl radical	hcs
266	HCS^-	Thioformyl anion	hcs-
267	HCS⁺	Thioformyl cation	hcs+
268	HNO^-	Nitrosyl hydride anion	hno-
269	HNS	Sulfur imide	hns
270	HO₂^-	Hydroperoxy anion	ho2-
271	HOCH	hydroxycarbene	hoch
272	CH₃O	Methoxy radical	ch3o
273	CH₃S	thiomethoxy	ch3s
274	NH₃O	Ammonia Oxide	nh3o
275	H₂POH	Phosphinous acid	h2poh
276	H₃PO	Phosphine oxide	h3po
277	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
278	CH₃SeH	Methane selenol	ch3seh
279	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
280	H₂ONH₃	Water Ammonia Dimer	h2onh3
281	LiCl^-	lithium chloride anion	licl-
282	LiCl⁺	lithium chloride cation	licl+
283	NaF^-	sodium fluoride anion	naf-
284	KF	Potassium Fluoride	kf
285	NaCl^-	sodium chloride anion	nacl-
286	NaCl⁺	sodium chloride cation	nacl+
287	KCl	Potassium Chloride	kcl
288	CuF	Copper monofluoride	cuf
289	LiBr^-	lithium bromide anion	libr-
290	LiBr⁺	lithium bromide cation	libr+
291	CuCl	Copper monochloride	cucl
292	NaBr	Sodium Bromide	nabr
293	NaBr^-	sodium bromide anion	nabr-
294	NaBr⁺	sodium bromide cation	nabr+
295	KBr	Potassium Bromide	kbr
296	LiI	Lithium Iodide	lii
297	NaI	Sodium Iodide	nai
298	KI	Potassium Iodide	ki
299	LiF^-	lithium fluoride anion	lif-
300	BeF	Beryllium monofluoride	bef
301	BeF^-	Beryllium monofluoride anion	bef-
302	BeF⁺	Beryllium monofluoride cation	bef+
303	BeCl	beryllium monochloride	becl
304	MgF	Magnesium monofluoride	mgf
305	MgF^-	magnesium fluoride anion	mgf-
306	CaF	Calcium monofluoride	caf
307	MgCl	magnesium monochloride	mgcl
308	MgCl^-	magnesium monochloride anion	mgcl-
309	MgCl⁺	magnesium monochloride cation	mgcl+
310	CaCl	calcium monochloride	cacl
311	ZnF^-	Zinc monofluoride anion	znf-
312	ZnF⁺	Zinc monofluoride cation	znf+
313	ZnCl	Zinc monochloride	zncl
314	BeCl^-	beryllium monochloride anion	becl-
315	BeCl⁺	beryllium monochloride cation	becl+
316	BF^-	Boron monofluoride anion	bf-
317	BF⁺	Boron monofluoride cation	bf+
318	AlF^-	Aluminum monofluoride anion	alf-
319	AlF⁺	Aluminum monofluoride cation	alf+
320	BCl	boron monochloride	bcl
321	BCl^-	boron monochloride anion	bcl-
322	BCl⁺	boron monochloride cation	bcl+
323	AlCl^-	aluminum monochloride anion	alcl-
324	AlCl⁺	aluminum monochloride cation	alcl+
325	BBr	Boron monobromide	bbr
326	AlI	Aluminum monoiodide	ali
327	CF^-	carbon monofluoride anion	cf-
328	CF⁺	carbon monofluoride cation	cf+
329	CCl	carbon monochloride	ccl
330	CCl^-	carbon monochloride anion	ccl-
331	CCl⁺	carbon monochloride cation	ccl+
332	SiCl^-	silicon monochloride anion	sicl-
333	SiCl⁺	silicon monochloride cation	sicl+
334	NF	nitrogen fluoride	nf
335	NF^-	nitrogen monofluorine anion	nf-
336	NF⁺	nitrogen monofluoirde cation	nf+
337	NCl^-	nitrogen monochloride anion	ncl-
338	NCl⁺	nitrogen monochloride cation	ncl+
339	PF	phosphorus monofluoride	pf
340	PF^-	phosphorus monofluoride anion	pf-
341	PF⁺	phosphorus monofluoride cation	pf+
342	PCl	phosphorus chloride	pcl
343	PCl^-	phosphorus monochloride anion	pcl-
344	PCl⁺	phosphorus monochloride cation	pcl+
345	SbF	Antimony monofluoride	sbf
346	SbCl	Antimony monochloride	sbcl
347	FO^-	flourine oxide anion	fo-
348	FO⁺	fluorine monoxide cation	fo+
349	ClO^-	chlorine monoxide anion	clo-
350	SF^-	sulfur monofluoride anion	sf-
351	SCl^-	sulfur monochloride anion	scl-
352	BrO^-	Bromine monoxide anion	bro-
353	IO	Iodine monoxide	io
354	ClF^-	clorine monofluoride anion	clf-
355	BrF^-	bromine fluoride anion	brf-
356	BrF⁺	bromine fluoride cation	brf+
357	BrCl^-	bromine chloride anion	brcl-
358	BrCl⁺	bromine chloride cation	brcl+
359	IF	Iodine monofluoride	if
360	ICl	Iodine monochloride	icl
361	IBr	Iodine monobromide	ibr
362	I₂	Iodine diatomic	i2
363	I₂⁺	Iodine diatomic cation	i2+
364	HCCl	Chloromethylene	hccl
365	CHBr	bromomethylene	chbr
366	DOCl	Hypochlorous acid-d	docl
367	HOI	Hypoiodous acid	hoi
368	FHF	Hydrogen difluoride	fhf
369	FHF^-	Hydrogen difluoride anion	fhf-
370	NH₂F	monofluoroamine	nh2f
371	H₂F₂	Hydrogen fluoride dimer	h2f2
372	CD₃Cl	methyl chloride d3	cd3cl
373	CH₃I	methyl iodide	ch3i
374	SiH₃I	Silyl Iodide	sih3i
375	Ne₂	Neon diatomic	ne2
376	C₃⁺	carbon trimer cation	c3+
377	C₃H₃	Propargyl radical	propargyl
378	C₃H₃^-	Propargyl anion	c3h3-
379	C₃H₃⁺	cyclopropenyl cation	cpr+
380	C₃H₃⁺	Propargyl cation	c3h3+
381	C₃H₅⁺	Allyl cation	allyl+
382	Zn(CH₃)₂	dimethyl zinc	dmz
383	SiH₂(CH₃)₂	dimethylsilane	dms
384	CuCN	Copper cyanide	cucn
385	CN₂	3H-Diazirin-3-ylidene	cn2
386	N₃^-	azide anion	n3-
387	HCNN	diazomethyl radical	hcnn
388	CH₂N₂	diazirine	ch2n2
389	CH₂NN	diazomethane	ch2nn
390	CH₃CN⁺	Acetonitrile cation	ch3cn+
391	CH₃NC	methyl isocyanide	ch3nc
392	NHCHNH₂	aminomethanimine	cn2h4
393	C₂H₅N	Aziridine	c2h5n
394	CH₂CHNH₂	aminoethene	aminoethene
395	CH₂NCH₃	N-methylmethanimine	nmm
396	CH₃CHNH	ethanimine	ethanimine
397	NH₂BHNH₂	diaminoborane	nh2bhnh2
398	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
399	CH₃NHCH₃	Dimethylamine	ch3nhch3
400	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
401	CNO^-	fulminate	cno-
402	NCO^-	cyanate	nco-
403	SCN	thiocyanato radical	scn
404	SCN^-	thiocyanide anion	scn-
405	BO₂	Boron dioxide	bo2
406	BO₂^-	Boron dioxide anion	bo2-
407	BO₂⁺	Boron dioxide cation	bo2+
408	N₂O⁺	Nitrous oxide cation	n2o+
409	NNS	Nitrogen sulfide	nns
410	PPO	Phosphorus oxide phosphide	ppo
411	CO₂^-	Carbon dioxide anion	co2-
412	OCS⁺	Carbonyl sulfide cation	cos+
413	SiO₂	silicon dioxide	sio2
414	CS₂⁺	Carbon disulfide cation	cs2+
415	GeS₂	Germanium disulfide	ges2
416	SCTe	Carbon sulfide Telluride	scte
417	NO₂^-	Nitrogen dioxide anion	no2-
418	PO₂	Phosphorus dioxide	po2
419	PO₂^-	Phosphorus dioxide anion	po2-
420	PO₂⁺	Phosphorus dioxide cation	po2+
421	O₃^-	Ozone anion	o3-
422	O₃⁺	Ozone cation	o3+
423	SO₂^-	Sulfur dioxide anion	so2-
424	SO₂⁺	Sulfur dioxide cation	so2+
425	TeO₂	Tellurium Dioxide	teo2
426	CS₂H⁺	Carbon disulfide, protonated	cs2h+
427	HNCO	Isocyanic acid	hnco
428	HOCN	cyanic acid	hocn
429	HCO₂^-	formate anion	hco2-
430	HNNO	nitrosoazane	hnno
431	HOCO⁺	Hydrocarboxyl cation	hoco+
432	HNO₂	Nitrous acid	hno2
433	HNO₂⁺	nitrous acid cation	hno2+
434	CH₂CO⁺	Ketene cation	ch2co+
435	HCCOH	ethynol	hccoh
436	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
437	CH₂O₂	Dioxirane	diox
438	H₂O₃	Hydrogen trioxide	h2o3
439	NaOCH₃	Sodium methoxide	naoch3
440	CH₂CHO	Vinyloxy radical	ch2cho
441	CH₃CO	Acetyl radical	ch3co
442	CH₃CO^-	Acetyl anion	ch3co-
443	CH₃CO⁺	acetyl cation	ch3co+
444	CH₂OOH	CH2OOH radical	ch2ooh
445	CH₃OO	methylperoxy radical	ch3oo
446	CH₃OO^-	methylperoxy anion	ch3oo-
447	CH₃OO⁺	methylperoxy cation	ch3oo+
448	CH₂CHOH	ethenol	ch2choh
449	H₂CONH₂⁺	protonated formamide	h2conh2+
450	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
451	CH₂(OH)₂	methanediol	ch2o2h2
452	CH₃OOH	Methyl peroxide	ch3ooh
453	H₂OH₂CO	water formaldehyde dimer	h2oh2co
454	CH₃OHH₂O	methanol water dimer	ch3ohh2o
455	H₂OCH₃OH	water methanol dimer	h2och3oh
456	ZnF₂	Zinc difluoride	znf2
457	FCN	Cyanogen fluoride	fcn
458	ClCN	chlorocyanogen	clcn
459	ICN	Cyanogen iodide	icn
460	BeF₂	Beryllium fluoride	bef2
461	MgF₂	Magnesium fluoride	mgf2
462	BeCl₂	Beryllium chloride	becl2
463	MgCl₂	Magnesium dichloride	mgcl2
464	CaCl₂	Calcium Chloride	cacl2
465	ZnCl₂	Zinc dichloride	zncl2
466	CaF₂	Calcium difluoride	caf2
467	BrNO	Nitrosyl bromide	brno
468	INO	Nitrosyl iodide	ino
469	CF₂^-	Difluoromethylene anion	cf2-
470	CF₂⁺	Difluoromethylene cation	cf2+
471	CCl₂	dichloromethylene	ccl2
472	CCl₂^-	dichloromethylene anion	ccl2-
473	CCl₂⁺	dichloromethylene cation	ccl2+
474	SiCl₂	Dichlorosilylene	sicl2
475	GeF₂	Germanium difluoride	gef2
476	FOO	Dioxygen monofluoride radical	foo
477	ClOO	chloroperoxy radical	cloo
478	ClOO⁺	chloroperoxy cation	cloo+
479	OClO⁺	Chlorine dioxide cation	oclo+
480	ClS₂	Sulfur chloride	cls2
481	NF₂	Difluoroamino radical	nf2
482	NF₂⁺	Difluoroamino cation	nf2+
483	F₂O	Difluorine monoxide	f2o
484	SF₂⁺	sulfur difluoride cation	sf2+
485	Cl₂O	Dichlorine monoxide	cl2o
486	SCl₂	Sulfur dichloride	scl2
487	BrOCl	Bromine hypochlorite	brocl
488	BrOBr	Bromine oxide	brobr
489	F₃^-	trifluoride anion	f3-
490	Cl₃^-	trichloride anion	cl3-
491	I₃^-	triiodide	i3-
492	HCCF⁺	fluoroacetylene cation	hccf+
493	HFCO	formyl fluoride	hfco
494	COHCl	Formyl chloride	cohcl
495	COHBr	Formyl bromide	cohbr
496	BHF₂	Difluoroborane	bhf2
497	BHCl₂	Borane, dichloro-	bhcl2
498	HOClO	Chlorous acid	hoclo
499	CH₂FCl	fluorochloromethane	ch2fcl
500	CH₂FI	fluoroiodomethane	ch2fi

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

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

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

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+

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

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

100

O⁺

Oxygen atom cation

101

Chromium atom

102

Tellurium atom

103

Te⁺

Tellurium atom cation

te+

104

Hydroxyl-d

105

Mercapto-d

106

TeH

Telluryl radical

teh

107

D₂O

Deuterium oxide

d2o

108

D₂S

Hydrogen sulfide-d2

d2s

109

H₂Te

Hydrogen Telluride

h2te

110

Manganese atom

111

Iodine atom

iodine

112

I^-

Iodine atom anion

iodine-

113

I⁺

Iodine atom cation

iodine+

114

Hydrofluoric acid-d

115

DCl

Hydrochloric acid-d

dcl

116

Hydrogen iodide

117

HI⁺

Hydrogen iodide cation

hi+

118

H₂F⁺

dihydrogen fluoride cation

h2f+

119

H₂I⁺

Iodonium

h2i+

120

Ne^-

Neon atom anion

ne-

121

Argon atom

122

Ar^-

Argon atom anion

ar-

123

Ar⁺

Argon atom cation

ar+

124

Iron atom

125

Xenon atom

126

NeH⁺

neon hydrogen cation

neh+

127

XeH⁺

Xenon, protonated

xeh+

128

Cobalt atom

cobalt

129

Nickel atom

130

Li₂

Lithium diatomic

li2

131

Li₂^-

lithium diatomic anion

li2-

132

NaLi^-

lithium sodium anion

lina-

133

NaLi⁺

lithium sodium cation

lina+

134

LiK

Lithium Potassium

lik

135

NaK

Sodium Potassium

nak

136

K₂

Potassium diatomic

137

Cu₂

Copper diatomic

cu2

138

Be₂^-

Beryllium diatomic anion

be2-

139

Be₂⁺

Beryllium diatomic cation

be2+

140

Mg₂

Magnesium diatomic

mg2

141

Mg₂^-

magnesium diatomic anion

mg2-

142

Mg₂⁺

magnesium diatomic cation

mg2+

143

Ca₂

Calcium diatomic

ca2

144

B₂^-

Boron diatomic anion

b2-

145

Al₂

Aluminum diatomic

al2

146

Al₂^-

aluminum diatomic anion

al2-

147

Al₂⁺

aluminum diatomic cation

al2+

148

LiBH₄

Lithium borohydride

libh4

149

BC^-

boron monocarbide anion

bc-

150

BC⁺

boron monocarbide cation

bc+

151

C₂^-

carbon diatomic anion

c2-

152

SiC^-

silicon monocarbide anion

sic-

153

SiC⁺

silicon monocarbide cation

sic+

154

Si₂

Silicon diatomic

si2

155

Si₂^-

silcon diatomic anion

si2-

156

Si₂⁺

silcon diatomic cation

si2+

157

C₂H⁺

Ethynyl cation

c2h+

158

ZnCH₂

Zinc methylene

znch2

159

CCH₂

vinylidene

160

CuCH₃

monomethyl copper

cuch3

161

ZnCH₃

Zinc monomethyl

znch3

162

CH₃CH

methylmethylene

ch3ch

163

CH₂SiH₂

silaethylene

ch2sih2

164

C₂H₅⁺

Ethyl cation

c2h5+

165

CH₃SiH₃

methyl silane

ch3sih3

166

GeH₃CH₃

methyl germane

geh3ch3

167

C₂H₇⁺

Ethane, protonated

c2h7+

168

LiN⁺

Lithium Nitride cation

lin+

169

BeN^-

Beryllium mononitride anion

ben-

170

BN^-

boron nitride anion

bn-

171

AlN^-

aluminum mononitride anion

aln-

172

AlN⁺

aluminum mononitride cation

aln+

173

BN⁺

boron nitride cation

bn+

174

AlN

Aluminum nitride

aln

175

CN⁺

Cyano cation

cn+

176

Carbon monophosphide

177

CP^-

carbon monophosphide anion

cp-

178

CP⁺

carbon monophosphide cation

cp+

179

SiN

Silicon nitride

sin

180

SiN^-

silicon mononitride anion

sin-

181

SiN⁺

silicon mononitride cation

sin+

182

SiP^-

Silicon monophosphide anion

sip-

183

SiP⁺

Silicon monophosphide cation

sip+

184

TiN

Titanium mononitride

tin

185

PN^-

phosphorus nitride anion

pn-

186

PN⁺

phosphorus nitride cation

pn+

187

P₂^-

phosphorus diatomic anion

p2-

188

P₂⁺

phosphorus diatomic cation

p2+

189

AsN

Arsenic mononitride

asn

190

AsP

Arsenic monophosphide

asp

191

SbN

Antimony nitride

sbn

192

As₂

Arsenic diatomic

as2

193

HNB

hydrogen nitrogen boron

hnb

194

HNC

hydrogen isocyanide

hnc

195

HCN^-

Hydrogen cyanide anion

hcn-

196

HCP

Phosphaethyne

hcp

197

NNH

Dinitrogen monohydride

nnh

198

HPO

Hydrogen phosphorus oxide

hpo

199

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

200

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

201

H₂CN⁺

hydrocyanonium cation

h2cn+

202

HCNH⁺

N-protonated HCN

hcnh+

203

P₂H₄

Diphosphine

p2h4

204

CH₃PH₂

Methyl phosphine

ch3ph2

205

CH₃NH₃⁺

protonated methylamine

ch3nh3+

206

LiO^-

lithium oxide anion

lio-

207

LiO⁺

lithium oxide cation

lio+

208

NaO^-

sodium oxide anion

nao-

209

NaO⁺

sodium oxide cation

nao+

210

CuO

Copper Monoxide

cuo

211

BeO

beryllium oxide

beo

212

BeO^-

Beryllium monoxide anion

beo-

213

BeS

beryllium sulfide

bes

214

MgO

magnesium oxide

mgo

215

MgO^-

magnesium oxide anion

mgo-

216

MgO⁺

magnesium oxide cation

mgo+

217

MgS

magnesium sulfide

mgs

218

MgS^-

magnesium sulfide anion

mgs-

219

MgS⁺

magnesium sulfide cation

mgs+

220

ZnO

zinc monoxide

zno

221

ZnS

Zinc sulfide

zns

222

BeS^-

Beryllium monosulfide anion

bes-

223

BeS⁺

Beryllium monosulfide cation

bes+

224

BO^-

boron monoxide anion

bo-

225

AlO

Aluminum monoxide

alo

226

AlO^-

Aluminum monoxide anion

alo-

227

AlO⁺

aluminum monoxide cation

alo+

228

boron sulfide

229

BS^-

boron monosulfide anion

bs-

230

BS⁺

boron monosulfide cation

bs+

231

AlS

Aluminum sulfide

als

232

AlS^-

aluminum monosulfide anion

als-

233

AlS⁺

aluminum monosulfide cation

als+

234

BO⁺

boron monoxide cation

bo+

235

carbon monosulfide

236

CS^-

carbon monosulfide anion

cs-

237

CS⁺

carbon monosulfide cation

cs+

238

SiO^-

silicon monoxide anion

sio-

239

SiO⁺

silicon monoxide cation

sio+

240

SiS^-

silicon monosulfide anion

sis-

241

SiS⁺

silicon monosulfide cation

sis+

242

CSe^-

Carbon monoselenide anion

cse-

243

CSe⁺

Carbon monoselenide cation

cse+

244

NS⁺

nitrogen sulfide cation

ns+

245

PO^-

phosphorus monoxide anion

po-

246

PO⁺

phosphorus monoxide cation

po+

247

PS^-

phosphorus monosulfide anion

ps-

248

PS⁺

phosphorus monosulfide cation

ps+

249

AsO

Arsenic monoxide

aso

250

SO^-

sulfur monoxide anion

so-

251

S₂^-

sulfur diatomic anion

s2-

252

S₂⁺

sulfur diatomic cation

s2+

253

SeO^-

selenium monoxide anion

seo-

254

SeO⁺

selenium monoxide cation

seo+

255

SeS

Selenium monosulfide

ses

256

SeS^-

selenium monosulfide anion

ses-

257

SeS⁺

selenium monosulfide cation

ses+

258

TeO

Tellurium monoxide

teo

259

Se₂^-

selenium diatomic anion

se2-

260

Se₂⁺

selenium diatomic cation

se2+

261

Te₂

Tellurium diatomic

te2

262

NaOH

sodium hydroxide

naoh

263

MgOH

magnesium hydroxide

mgoh

264

CaOH

Calcium monohydroxide

caoh

265

HCS

Thioformyl radical

hcs

266

HCS^-

Thioformyl anion

hcs-

267

HCS⁺

Thioformyl cation

hcs+

268

HNO^-

Nitrosyl hydride anion

hno-

269

HNS

Sulfur imide

hns

270

HO₂^-

Hydroperoxy anion

ho2-

271

HOCH

hydroxycarbene

hoch

272

CH₃O

Methoxy radical

ch3o

273

CH₃S

thiomethoxy

ch3s

274

NH₃O

Ammonia Oxide

nh3o

275

H₂POH

Phosphinous acid

h2poh

276

H₃PO

Phosphine oxide

h3po

277

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

278

CH₃SeH

Methane selenol

ch3seh

279

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

280

H₂ONH₃

Water Ammonia Dimer

h2onh3

281

LiCl^-

lithium chloride anion

licl-

282

LiCl⁺

lithium chloride cation

licl+

283

NaF^-

sodium fluoride anion

naf-

284

Potassium Fluoride

285

NaCl^-

sodium chloride anion

nacl-

286

NaCl⁺

sodium chloride cation

nacl+

287

KCl

Potassium Chloride

kcl

288

CuF

Copper monofluoride

cuf

289

LiBr^-

lithium bromide anion

libr-

290

LiBr⁺

lithium bromide cation

libr+

291

CuCl

Copper monochloride

cucl

292

NaBr

Sodium Bromide

nabr

293

NaBr^-

sodium bromide anion

nabr-

294

NaBr⁺

sodium bromide cation

nabr+

295

KBr

Potassium Bromide

kbr

296

LiI

Lithium Iodide

lii

297

NaI

Sodium Iodide

nai

298

Potassium Iodide

299

LiF^-

lithium fluoride anion

lif-

300

BeF

Beryllium monofluoride

bef

301

BeF^-

Beryllium monofluoride anion

bef-

302

BeF⁺

Beryllium monofluoride cation

bef+

303

BeCl

beryllium monochloride

becl

304

MgF

Magnesium monofluoride

mgf

305

MgF^-

magnesium fluoride anion

mgf-

306

CaF

Calcium monofluoride

caf

307

MgCl

magnesium monochloride

mgcl

308

MgCl^-

magnesium monochloride anion

mgcl-

309

MgCl⁺

magnesium monochloride cation

mgcl+

310

CaCl

calcium monochloride

cacl

311

ZnF^-

Zinc monofluoride anion

znf-

312

ZnF⁺

Zinc monofluoride cation

znf+

313

ZnCl

Zinc monochloride

zncl

314

BeCl^-

beryllium monochloride anion

becl-

315

BeCl⁺

beryllium monochloride cation

becl+

316

BF^-

Boron monofluoride anion

bf-

317

BF⁺

Boron monofluoride cation

bf+

318

AlF^-

Aluminum monofluoride anion

alf-

319

AlF⁺

Aluminum monofluoride cation

alf+

320

BCl

boron monochloride

bcl

321

BCl^-

boron monochloride anion

bcl-

322

BCl⁺

boron monochloride cation

bcl+

323

AlCl^-

aluminum monochloride anion

alcl-

324

AlCl⁺

aluminum monochloride cation

alcl+

325

BBr

Boron monobromide

bbr

326

AlI

Aluminum monoiodide

ali

327

CF^-

carbon monofluoride anion

cf-

328

CF⁺

carbon monofluoride cation

cf+

329

CCl

carbon monochloride

ccl

330

CCl^-

carbon monochloride anion

ccl-

331

CCl⁺

carbon monochloride cation

ccl+

332

SiCl^-

silicon monochloride anion

sicl-

333

SiCl⁺

silicon monochloride cation

sicl+

334

nitrogen fluoride

335

NF^-

nitrogen monofluorine anion

nf-

336

NF⁺

nitrogen monofluoirde cation

nf+

337

NCl^-

nitrogen monochloride anion

ncl-

338

NCl⁺

nitrogen monochloride cation

ncl+

339

phosphorus monofluoride

340

PF^-

phosphorus monofluoride anion

pf-

341

PF⁺

phosphorus monofluoride cation

pf+

342

PCl

phosphorus chloride

pcl

343

PCl^-

phosphorus monochloride anion

pcl-

344

PCl⁺

phosphorus monochloride cation

pcl+

345

SbF

Antimony monofluoride

sbf

346

SbCl

Antimony monochloride

sbcl

347

FO^-

flourine oxide anion

fo-

348

FO⁺

fluorine monoxide cation

fo+

349

ClO^-

chlorine monoxide anion

clo-

350

SF^-

sulfur monofluoride anion

sf-

351

SCl^-

sulfur monochloride anion

scl-

352

BrO^-

Bromine monoxide anion

bro-

353

Iodine monoxide

354

ClF^-

clorine monofluoride anion

clf-

355

BrF^-

bromine fluoride anion

brf-

356

BrF⁺

bromine fluoride cation

brf+

357

BrCl^-

bromine chloride anion

brcl-

358

BrCl⁺

bromine chloride cation

brcl+

359

Iodine monofluoride

360

ICl

Iodine monochloride

icl

361

IBr

Iodine monobromide

ibr

362

I₂

Iodine diatomic

363

I₂⁺

Iodine diatomic cation

i2+

364

HCCl

Chloromethylene

hccl

365

CHBr

bromomethylene

chbr

366

DOCl

Hypochlorous acid-d

docl

367

HOI

Hypoiodous acid

hoi

368

FHF

Hydrogen difluoride

fhf

369

FHF^-

Hydrogen difluoride anion

fhf-

370

NH₂F

monofluoroamine

nh2f

371

H₂F₂

Hydrogen fluoride dimer

h2f2

372

CD₃Cl

methyl chloride d3

cd3cl

373

CH₃I

methyl iodide

ch3i

374

SiH₃I

Silyl Iodide

sih3i

375

Ne₂

Neon diatomic

ne2

376

C₃⁺

carbon trimer cation

c3+

377

C₃H₃

Propargyl radical

propargyl

378

C₃H₃^-

Propargyl anion

c3h3-

379

C₃H₃⁺

cyclopropenyl cation

cpr+

380

C₃H₃⁺

Propargyl cation

c3h3+

381

C₃H₅⁺

Allyl cation

allyl+

382

Zn(CH₃)₂

dimethyl zinc

dmz

383

SiH₂(CH₃)₂

dimethylsilane

dms

384

CuCN

Copper cyanide

cucn

385

CN₂

3H-Diazirin-3-ylidene

cn2

386

N₃^-

azide anion

n3-

387

HCNN

diazomethyl radical

hcnn

388

CH₂N₂

diazirine

ch2n2

389

CH₂NN

diazomethane

ch2nn

390

CH₃CN⁺

Acetonitrile cation

ch3cn+

391

CH₃NC

methyl isocyanide

ch3nc

392

NHCHNH₂

aminomethanimine

cn2h4

393

C₂H₅N

Aziridine

c2h5n

394

CH₂CHNH₂

aminoethene

395

CH₂NCH₃

N-methylmethanimine

nmm

396

CH₃CHNH

ethanimine

397

NH₂BHNH₂

diaminoborane

nh2bhnh2

398

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

399

CH₃NHCH₃

Dimethylamine

ch3nhch3

400

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

401

CNO^-

fulminate

cno-

402

NCO^-

cyanate

nco-

403

SCN

thiocyanato radical

scn

404

SCN^-

thiocyanide anion

scn-

405

BO₂

Boron dioxide

bo2

406

BO₂^-

Boron dioxide anion

bo2-

407

BO₂⁺

Boron dioxide cation

bo2+

408

N₂O⁺

Nitrous oxide cation

n2o+

409

NNS

Nitrogen sulfide

nns

410

PPO

Phosphorus oxide phosphide

ppo

411

CO₂^-

Carbon dioxide anion

co2-

412

OCS⁺

Carbonyl sulfide cation

cos+

413

SiO₂

silicon dioxide

sio2

414

CS₂⁺

Carbon disulfide cation

cs2+

415

GeS₂

Germanium disulfide

ges2

416

SCTe

Carbon sulfide Telluride

scte

417

NO₂^-

Nitrogen dioxide anion

no2-

418

PO₂

Phosphorus dioxide

po2

419

PO₂^-

Phosphorus dioxide anion

po2-

420

PO₂⁺

Phosphorus dioxide cation

po2+

421

O₃^-

Ozone anion

o3-

422

O₃⁺

Ozone cation

o3+

423

SO₂^-

Sulfur dioxide anion

so2-

424

SO₂⁺

Sulfur dioxide cation

so2+

425

TeO₂

Tellurium Dioxide

teo2

426

CS₂H⁺

Carbon disulfide, protonated

cs2h+

427

HNCO

Isocyanic acid

hnco

428

HOCN

cyanic acid

hocn

429

HCO₂^-

formate anion

hco2-

430

HNNO

nitrosoazane

hnno

431

HOCO⁺

Hydrocarboxyl cation

hoco+

432

HNO₂

Nitrous acid

hno2

433

HNO₂⁺

nitrous acid cation

hno2+

434

CH₂CO⁺

Ketene cation

ch2co+

435

HCCOH

ethynol

hccoh

436

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

437

CH₂O₂

Dioxirane

diox

438

H₂O₃

Hydrogen trioxide

h2o3

439

NaOCH₃

Sodium methoxide

naoch3

440

CH₂CHO

Vinyloxy radical

ch2cho

441

CH₃CO

Acetyl radical

ch3co

442

CH₃CO^-

Acetyl anion

ch3co-

443

CH₃CO⁺

acetyl cation

ch3co+

444

CH₂OOH

CH2OOH radical

ch2ooh

445

CH₃OO

methylperoxy radical

ch3oo

446

CH₃OO^-

methylperoxy anion

ch3oo-

447

CH₃OO⁺

methylperoxy cation

ch3oo+

448

CH₂CHOH

ethenol

ch2choh

449

H₂CONH₂⁺

protonated formamide

h2conh2+

450

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

451

CH₂(OH)₂

methanediol

ch2o2h2

452

CH₃OOH

Methyl peroxide

ch3ooh

453

H₂OH₂CO

water formaldehyde dimer

h2oh2co

454

CH₃OHH₂O

methanol water dimer

ch3ohh2o

455

H₂OCH₃OH

water methanol dimer

h2och3oh

456

ZnF₂

Zinc difluoride

znf2

457

FCN

Cyanogen fluoride

fcn

458

ClCN

chlorocyanogen

clcn

459

ICN

Cyanogen iodide

icn

460

BeF₂

Beryllium fluoride

bef2

461

MgF₂

Magnesium fluoride

mgf2

462

BeCl₂

Beryllium chloride

becl2

463

MgCl₂

Magnesium dichloride

mgcl2

464

CaCl₂

Calcium Chloride

cacl2

465

ZnCl₂

Zinc dichloride

zncl2

466

CaF₂

Calcium difluoride

caf2

467

BrNO

Nitrosyl bromide

brno

468

INO

Nitrosyl iodide

ino

469

CF₂^-

Difluoromethylene anion

cf2-

470

CF₂⁺

Difluoromethylene cation

cf2+

471

CCl₂

dichloromethylene

ccl2

472

CCl₂^-

dichloromethylene anion

ccl2-

473

CCl₂⁺

dichloromethylene cation

ccl2+

474

SiCl₂

Dichlorosilylene

sicl2

475

GeF₂

Germanium difluoride

gef2

476

FOO

Dioxygen monofluoride radical

foo

477

ClOO

chloroperoxy radical

cloo

478

ClOO⁺

chloroperoxy cation

cloo+

479

OClO⁺

Chlorine dioxide cation

oclo+

480

ClS₂

Sulfur chloride

cls2

481

NF₂

Difluoroamino radical

nf2

482

NF₂⁺

Difluoroamino cation

nf2+

483

F₂O

Difluorine monoxide

f2o

484

SF₂⁺

sulfur difluoride cation

sf2+

485

Cl₂O

Dichlorine monoxide

cl2o

486

SCl₂

Sulfur dichloride

scl2

487

BrOCl

Bromine hypochlorite

brocl

488

BrOBr

Bromine oxide

brobr

489

F₃^-

trifluoride anion

f3-

490

Cl₃^-

trichloride anion

cl3-

491

I₃^-

triiodide

i3-

492

HCCF⁺

fluoroacetylene cation

hccf+

493

HFCO

formyl fluoride

hfco

494

COHCl

Formyl chloride

cohcl

495

COHBr

Formyl bromide

cohbr

496

BHF₂

Difluoroborane

bhf2

497

BHCl₂

Borane, dichloro-

bhcl2

498

HOClO

Chlorous acid

hoclo

499

CH₂FCl

fluorochloromethane

ch2fcl

500

CH₂FI

fluoroiodomethane

ch2fi

501

CH₂ClI

chloroiodomethane

ch2cli

502

CH₂BrI

bromoiodomethane

ch2bri

503

CH₂I₂

Diiodomethane

ch2i2

504

CH₂CHF⁺

fluoroethene cation

ch2chf+

505

C₂H₃Cl

Ethene, chloro-

ch2chcl

506

C₂H₃Br

vinyl bromide

c2h3br

507

C₂H₃I

Vinyl iodide

c2h3i

508

CH₃OCl

methyl hypochlorite

ch3ocl

509

C₂H₅F

fluoroethane

c2h5f

510

CH₃CH₂Cl

Ethyl chloride

c2h5cl

511

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

512

C₂H₅I

Ethyl iodide

c2h5i

513

KrF₂

Krypton difluoride

krf2

514

XeF₂

Xenon difluoride

xef2

515

C₄⁺

Carbon tetramer cation

c4+

516

C₂H₃CCH

1-Buten-3-yne

c2h3cch

517

C₄H₄

cyclobutadiene

cbd

518

H₂CCCCH₂

Butatriene

h2cccch2

519

C₄H₆

Cyclobutene

c822355

520

C₄H₆

Methylenecyclopropane

c6142730

521

CH₂CCHCH₃

1,2-Butadiene

butad12

522

CH₂CHCHCH₂

1,3-Butadiene

c106990

523

CH₃CCCH₃

2-Butyne

c503173

524

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

525

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

526

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

527

B(CH₃)₃

trimethylborane

bme3

528

Al(CH₃)₃

trimethyl aluminum

tma

529

C(CH₃)₃

Tert-butyl radical

tbutyl

530

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

531

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

532

CH₃CH(CH₃)CH₃

Isobutane

isobutane

533

SiH(CH₃)₃

trimethylsilane

trimsi

534

C₂N₂⁺

Cyanogen cation

c2n2+

535

P₄

Phosphorus tetramer

536

HCCCN

Cyanoacetylene

hcccn

537

C₃H₃N

acrylonitrile

ch2chcn

538

CH₅N₃

Guanidine

guanidine

539

CH₆N₃⁺

guanidinium

ch6n3+

540

C₃H₇N

Cyclopropylamine

cpram

541

C₃H₇N

Azetidine

azet

542

C₂H₈N₂

Ethylenediamine

ethdiam

543

CH₃NHNHCH₃

dimethyl hydrazine

dmh

544

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

545

N(CH₃)₃

Trimethylamine

trimeam

546

As(CH₃)₃

trimethyl arsine

tmas

547

Li₂O₂

dilithium dioxide

li2o2

548

B₂O₂

Diboron dioxide

b2o2

549

CO₃^--

carbonate

co3--

550

NO₃

Nitrogen trioxide

no3

551

NO₃⁺

nitrogen trioxide cation

no3+

552

SO₃^-

Sulfur trioxide anion

so3-

553

SO₃⁺

Sulfur trioxide cation

so3+

554

SeO₃

selenium trioxide

seo3

555

TeO₃

Tellurium trioxide

teo3

556

HCO₃^-

bicarbonate anion

hco3-

557

C₂H₂CO

cyclopropenone

c2h2co

558

HCCCHO

2-propynal

hcccho

559

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

560

H₂CO₃

Carbonic acid

h2co3

561

H₂CS₃

thiocarbonic acid

h2cs3

562

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

563

CH₃COO^-

acetate anion

ch3coo-

564

CH₃ONO

Methyl nitrite

ch3ono

565

H₃BO₃

Boric acid

h3bo3

566

H₃CO₃⁺

carbonic acid, protonated

h3co3+

567

C₃H₄O

2-Propyn-1-ol

c107197

568

C₃H₄O

allenol

c9000071

569

C₃H₄O

Cyclopropanone

cpone

570

C₃H₄O

Methylketene

c6004440

571

NH₂CONH₂⁺

Urea cation

urea+

572

NH₂CSNH₂

Thiourea

thiourea

573

C₂H₄O₂

1,3-dioxetane

c2h4o2

574

CH₃COOH

Acetic acid

ch3cooh

575

CH₃OCHO

methyl formate

ch3ocho

576

CHOCH₂OH

hydroxy acetaldehyde

haa

577

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

578

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

579

HCOOHH₂O

Formic acid water dimer

hcoohh2o

580

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

581

CH₃CONH₂

Acetamide

acetamide

582

C₃H₆O

Propylene oxide

prox

583

C₃H₆S

Thietane

thietane

584

C₃H₆S

Thiirane, methyl-

methiirane

585

CH₃CSCH₃

Thioacetone

ch3csch3

586

C₂H₆O₂

1,2-Ethanediol

ethdiol

587

CH₃OOCH₃

dimethylperoxide

dmp

588

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

589

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

590

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

591

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

592

C₃H₇SH

1-Propanethiol

prsh

593

CH₃CHSHCH₃

2-Propanethiol

isoprsh

594

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

595

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

596

Na₂F₂

Sodium Fluoride Dimer

na2f2

597

Na₂Cl₂

Disodium dichloride

na2cl2

598

C₂F₂

difluoroacetylene

c2f2

599

C₂Cl₂

dichloroacetylene

c2cl2

600

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

601

ClNO₂

Nitryl chloride

clno2

602

BrONO

Bromine nitrite

brono

603

N₂F₂

(Z)-Difluorodiazene

n2f2_z

604

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

605

COFCl

Carbonic chloride fluoride

cofcl

606

CCl₂O

Phosgene

cl2co

607

Cl₂CS

Thiophosgene

cl2cs

608

COBr₂

Carbonic dibromide

cobr2

609

BF₃

Borane, trifluoro-

bf3

610

BF₃^-

Borane, trifluoro- anion

bf3-

611

AlF₃

Aluminum trifluoride

alf3

612

AlF₂Cl

Aluminum chloride difluoride

alclf2

613

AlFCl₂

Aluminum dichloride fluoride

alcl2f

614

AlCl₃

Aluminum trichloride

alcl3

615

BBr₃

Boron tribromide

bbr3

616

AlBr₃

Aluminum Bromide

albr3

617

ClO₃

Chlorine trioxide

clo3

618

ClO₃^-

chlorate anion

clo3-

619

BrO₃^-

Bromate anion

bro3-

620

CF₃

Trifluoromethyl radical

cf3

621

CCl₃

Trichloromethyl radical

ccl3

622

CCl₃^-

Trichloromethyl anion

ccl3-

623

CCl₃⁺

Trichloromethyl cation

ccl3+

624

SiCl₃

trichlorosilyl radical

sicl3

625

SiCl₃⁺

trichlorosilyl cation

sicl3+

626

FOOF

Perfluoroperoxide

foof

627

F₂SO

Thionyl Fluoride

f2so

628

FSSF

Difluorodisulfane

fssf

629

S₂F₂

Thio-thionyl fluoride

s2f2

630

SOCl₂

thionyl chloride

socl2

631

SeOCl₂

selenium oxychloride

seocl2

632

NF₃^-

Nitrogen trifluoride anion

nf3-

633

NF₃⁺

Nitrogen trifluoride cation

nf3+

634

PF₃

Phosphorus trifluoride

pf3

635

AsF₃

Arsenic trifluoride

asf3

636

PCl₃

Phosphorus trichloride

pcl3

637

SbF₃

Antimony Trifluoride

sbf3

638

SbCl₃

Antimony Trichloride

sbcl3

639

PBr₃

Phosphorus tribromide

pbr3

640

AsBr₃

Arsenic tribromide

asbr3

641

NI₃

Nitrogen triiodide

ni3

642

PI₃

Phosphorus triiodide

pi3

643

ClSSCl

Disulfur dichloride

s2cl2

644

BrF₃

Bromine trifluoride

brf3

645

IF₃

iodone trifluoride

if3

646

CHF₂Cl

difluorochloromethane

chf2cl

647

CHFCl₂

fluorodichloromethane

chfcl2

648

CDCl₃

trichloromethane-d

cdcl3

649

SiHCl₃

Trichlorosilane

sihcl3

650

CHF₂I

difluoroiodomethane

chf2i

651

CHFClI

fluorochloroiodomethane

chfcli

652

CHCl₂I

dichloroiodomethane

chcl2i

653

CHClBr₂

Methane, dibromochloro-

chclbr2

654

CHBr₃

bromoform

chbr3

655

CHI₃

Iodoform

chi3

656

C₂H₂F₂

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

c2h2f2e

657

C₂H₂F₂

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

c2h2f2z

658

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

659

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

660

CHClCHCl

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

chclchcle

661

CHClCHCl

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

chclchclz

662

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

663

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

664

CH₃COF

Acetyl fluoride

ch3cof

665

CH₃COCl

Acetyl Chloride

ch3cocl

666

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

667

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

668

CH₂CFCH₃

2-fluoropropene

2fpro

669

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

670

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

671

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

672

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

673

CH₃CH₂CH₂Br

n-propyl bromide

prbr

674

CH₃CHBrCH₃

i-propyl bromide

iprbr

675

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

676

C₅H₅

cyclopentadienyl radical

c5h5

677

C₅H₅^-

cylopentadienyl anion

c5h5-

678

C₅H₆

1,3-Cyclopentadiene

c542927

679

C₅H₆

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

c78808

680

C₅H₆

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

c2004695

681

C₅H₆

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

c1574409

682

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

683

C₅H₆

Cyclopropylacetylene

c6746947

684

C₅H₇

1,3-pentadienyl radical

pdyl

685

C₅H₇

cyclopentenyl radical

cpyl

686

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

687

C₅H₈

1,2-Pentadiene

c591957

688

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

689

C₅H₈

1,3-Pentadiene, (E)-

c2004708

690

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

691

C₅H₈

1,4-Pentadiene

c591935

692

C₅H₈

1-pentyne

a1pentyne

693

C₅H₈

2,3-Pentadiene

c591968

694

C₅H₈

Cyclobutane, methylene-

c1120565

695

C₅H₈

Cyclopentene

c142290

696

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

697

C₅H₁₀

1-Butene, 2-methyl-

c563462

698

C₅H₁₀

2-Butene, 2-methyl-

c513359

699

C₅H₁₀

2-Pentene, (E)-

c646048

700

C₅H₁₀

2-Pentene, (Z)-

c627203

701

C₅H₁₀

Cyclopentane

c287923

702

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

703

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

704

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

705

C₅H₁₂

Butane, 2-methyl-

buta2

706

C₅H₁₂

Pentane

pentane

707

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

708

Si(CH₃)₄

tetramethylsilane

tms

709

N₂O₃

Dinitrogen trioxide

n2o3

710

C₃H₂N₂

Malononitrile

c3h2n2

711

C₂H₃N₃

1H-1,2,4-Triazole

c288880

712

C₃H₄N₂

1H-Pyrazole

1hpyraz

713

C₄H₅N

(E)-2-Butenenitrile

c627269

714

C₄H₅N

(Z)-2-Butenenitrile

c1190767

715

C₄H₅N

2H-pyrrole

pyrrole2

716

C₄H₅N

3H-pyrrole

pyrrole3

717

C₄H₅N

Cyclopropanecarbonitrile

c5500210

718

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

719

C₃H₆N₂

3-Aminopropionitrile

c151188

720

C₅H₈

Bicyclo[2.1.0]pentane

c185944

721

C₅H₈

Spiropentane

c157404

722

C₄H₉N

Cyclobutylamine

cbam

723

C₄H₉N

Pyrrolidine

pyrrolidine

724

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

725

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

726

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

727

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

728

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

729

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

730

C₃O₂⁺

Carbon suboxide cation

c3o2+

731

CaCO₃

Calcium Carbonate

caco3

732

ONONO

Nitrosyl nitrite

onono

733

PO₄^---

phosphate

po4---

734

SO₄^--

sulfate

so4--

735

HOONO₂

peroxy nitric acid

hoono2

736

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

737

C₃H₂O₂

Propiolic acid

c3h2o2

738

CHOCOOH

oxo acetic acid

oaa

739

H₂SO₄

Sulfuric acid

h2so4

740

H₂SeO₄

Selenic acid

h2seo4

741

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

742

CH₃NO₃

Methyl nitrate

ch3no3

743

H₃PO₄

Phosphoric Acid

h3po4

744

C₄H₄O⁺

Furan cation

furan+

745

C₄H₄S

Thiophene

furans

746

C₃H₄O₂

β–Propiolactone

beta

747

C₃H₄O₂

2-Propenoic acid

propenoic2

748

C₃H₄O₂

Methyl glyoxal

megly

749

C₃H₄O₂

propanedial

750

C₃H₄O₂

propenalol

751

HOCHCCHOH

allenediol

aldiol

752

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

753

C₂H₄O₃

trioxolane124

triox

754

HOCH₂COOH

Hydroxyacetic acid

hac

755

CH₂CHCONH₂

Acrylamide

c79061

756

CH₅N₃S

Hydrazinecarbothioamide

c79196

757

H₂NCH₂COOH

Glycine

glycine

758

C₄H₆O

cis-2-butenal

butenal2c

759

C₄H₆O

Cyclobutanone

cbutone

760

C₄H₆O

Furan, 2,3-dihydro-

furan23h

761

C₄H₆O

Furan, 2,5-dihydro-

furan25h

762

CH₂CHOCHCH₂

Vinyl ether

vinylether

763

CHOCHCHCH₃

2-Butenal

butenal2

764

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

765

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

766

C₂H₆N₂O

Urea, methyl-

c598505

767

C₃H₆O₂

1,3-Dioxolane

dioxolane

768

CH₃COOCH₃

methyl acetate

aame

769

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

770

C₃H₇NO

dimethylformamide

dmf

771

C₃H₇NO

Propanamide

propanam

772

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

773

C₄H₈O

Cyclobutanol

c2919235

774

C₄H₈O

Furan, tetrahydro-

thf

775

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

776

CH₃COCH₂CH₃

2-Butanone

buta2one

777

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

778

CHOCH₂CH₂CH₃

Butanal

butanal

779

C₃H₈O₂

1,3-Propanediol

c504632

780

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

781

C₃H₈O₂

Methane, dimethoxy-

c109875

782

C₃H₈O₂

Propylene glycol

c57556

783

C₃H₈S₂

1,3-Propanedithiol

c109808

784

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

785

C₄H₁₀O

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

butanol2

786

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

787

C₄H₁₀O

Propane, 2-methoxy-

c598538

788

C₄H₁₀O⁺

1-Butanol cation

butanol1+

789

C₂H₅SC₂H₅

Diethyl sulfide

etset

790

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

791

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

792

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

793

FNO₃

Fluorine nitrate

fno3

794

ClONO₂

Chlorine nitrate

clono2

795

TiCl₄

Titanium tetrachloride

ticl4

796

ClO₄^-

perchlorate anion

clo4-

797

BF₄^-

tetrafluoroboron anion

bf4-

798

ClFO₃

Perchloryl fluoride

clfo3

799

SO₂F₂

Sulfuryl fluoride

so2f2

800

SO₂Cl₂

Sulfuryl chloride

so2cl2

801

F₃NO

Nitrogen trifluoride oxide

f3no

802

F₃PO

Phosphoryl fluoride

pf3o

803

Cl₃PO

Phosphoryl chloride

pcl3o

804

CF₄

Carbon tetrafluoride

cf4

805

SiF₄

Silicon tetrafluoride

sif4

806

CFCl₃

Trichloromonofluoromethane

cfcl3

807

CCl₄⁺

Carbon tetrachloride cation

ccl4+

808

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

809

SiCl₄

Silane, tetrachloro-

sicl4

810

CF₃I

trifluoroiodomethane

cf3i

811

CBrCl₃

Methane, bromotrichloro-

cbrcl3

812

GeCl₄

Germanium Tetrachloride

gecl4

813

CCl₃I

trichloroiodomethane

ccl3i

814

CFClBrI

fluorochlorobromoiodomethane

cfclbri

815

CF₂I₂

difluorodiiodomethane

cf2i2

816

CCl₂I₂

dichlorodiiodomethane

ccl2i2

817

CBr₃I

tribromoiododmethane

cbr3i

818

CI₄

tetraiodomethane

ci4

819

SiI₄

silicon tetraiodide

sii4

820

C₂HF₃

Trifluoroethylene

c2hf3

821

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

822

CHClCCl₂

Trichloroethylene

chclccl2

823

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

824

HClO₄

perchloric acid

hclo4

825

HSO₃F

Fluorosulfonic acid

hso3f

826

CF₃OH

trifluoromethanol

cf3oh

827

CHClCCHCl

1,3-dichloroallene

chclcchcl

828

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

829

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

830

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

831

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

832

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

833

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

834

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

835

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

836

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

837

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

838

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

839

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

840

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

841

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

842

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

843

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

844

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

845

CH₃CClCHCH₃

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

bute2cl2e

846

CH₃CClCHCH₃

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

bute2cl2z

847

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

848

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

849

C₄H₉F

1-fluorobutane

butaf1

850

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

851

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

852

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

853

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

854

XeF₄

Xenon tetrafluoride

xef4

855

C₆H₄

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

c6h4e

856

C₆H₄

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

c6h4z

857

C₆H₄

Benzyne

benzyne

858

C₆H₅

phenyl

859

C₆H₅^-

phenyl anion

phenyl-

860

C₆H₆

2,4-Hexadiyne

hexadiyne

861

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

862

C₆H₆⁺

Benzene cation

c6h6+

863

C₆H₈

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

c821078

864

C₆H₈

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

hexatri135

865

C₆H₈

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

hetr234c

866

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

867

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

868

C₆H₈

3-Methylenecyclopentene

c930267

869

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

870

C₆H₈

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

c30830207

871

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

872

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

873

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

874

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

875

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

876

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

877

C₆H₁₀

1-Hexyne

hexyne1

878

C₆H₁₀

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

hexdi24ee

879

C₆H₁₀

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

hexdi24ez

880

C₆H₁₀

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

hexdi24zz

881

C₆H₁₀

2-Hexyne

c764352

882

C₆H₁₀

cyclohexene

883

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

884

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

885

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

886

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

887

C₆H₁₂

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

dmcb12t

888

C₆H₁₂

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

dmcb13t

889

C₆H₁₂

(E)-2-Hexene

e2hexene

890

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

891

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

892

C₆H₁₂

(Z)-hex-2-ene

z2hexene

893

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

894

C₆H₁₂

3-methylenepentane

c760214

895

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

896

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

897

C₆H₁₂

Cyclohexane

cyclohexane

898

C₆H₁₂

Cyclopentane, methyl-

c96377

899

C₆H₁₂

Ethylcyclobutane

c4806615

900

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

901

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

902

C₆H₁₄

Hexane

hexane

903

C₆H₁₄

Pentane, 2-methyl-

penta2

904

C₆H₁₄

Pentane, 3-methyl-

penta3

905

C₄N₂

2-Butynedinitrile

c4n2

906

C₂H₂N₄

sym-tetrazine

ttz

907

C₃H₃N₃

1,3,5-Triazine

triazine135

908

CH₃N₅

5-Aminotetrazole

c4418615

909

C₄H₄N₂

1,3-Diazine

diazine13

910

C₄H₄N₂

Pyrazine

pyrazine

911

C₄H₄N₂

Pyridazine

pyridazine

912

C₄H₄N₂

Succinonitrile

c110612

913

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

914

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

915

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

916

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

917

C₅H₅N

E-2,4-pentadienenitrile

bdcn

918

C₅H₅N

Pyridine

pyridine

919

B₃N₃H₆

borazine

920

C₆H₆

Fulvene

fulvene

921

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

922

C₅H₇N

(E)-2-Pentenenitrile

c26294984

923

C₅H₇N

(E)-3-Pentenenitrile

c16529661

924

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

925

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

926

C₅H₇N

Cyclobutanecarbonitrile

c4426113

927

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

928

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

929

C₅H₉N

Pentanenitrile

c110598

930

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

931

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

932

C₅H₁₁N

Cyclopentanamine

cypentam

933

C₅H₁₁N

Piperidine

piper

934

C₄H₁₂N₂

1,2-Butanediamine

c4426486

935

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

936

Li₂CO₃

Lithium Carbonate

li2co3

937

Na₂CO₃

Sodium Carbonate

na2co3

938

C₂O₄^--

oxalate anion

c2o4

939

N₂O₄

Dinitrogen tetroxide

n2o4

940

C₂H₃NO₃

Oxamic acid

oxamic

941

C₄H₄O₂

2(5H)-Furanone

furanone

942

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

943

C₂H₄N₂O₂

Oxalamide

oxalamide

944

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

945

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

946

C₄H₅NO

3-Methylisoxazole

isox3m

947

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

948

C₄H₅NS

4-Methylthiazole

c693958

949

C₅H₆O

2-methylfuran

furan2m

950

C₅H₆O

3-Methylfuran

furan3m

951

C₅H₆S

Thiophene, 2-methyl-

c554143

952

C₅H₆S

Thiophene, 3-methyl-

c616444

953

C₄H₆O₂

2,3-Butanedione

c431038

954

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

955

C₄H₆O₂

Crotonic Acid

crot

956

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

957

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

958

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

959

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

960

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

961

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

962

C₄H₆OS

Vinyl sulfoxide

c1115157

963

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

964

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

965

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

966

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

967

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

968

C₄H₇NO

2-Pyrrolidinone

c616455

969

C₄H₇NO

Ethoxyacetonitrile

etoaccn

970

C₄H₇NO

Methacrylamide

c79390

971

C₄H₇NO

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

c1120645

972

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

973

C₃H₇ONO

Propyl nitrite

prono

974

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

975

CH₃CH(NH₂)COOH

Alanine

alanine

976

CH₃NHCH₂COOH

Sarcosine

sarcosine

977

NH₂CH₂CH₂COOH

β–alanine

betaalanine

978

NH₂COOC₂H₅

Urethane

urethane

979

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

980

C₅H₈O

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

c1487156

981

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

982

NH₂CONHC₂H₅

Urea, ethyl-

c625525

983

C₄H₈O₂

1,3-Dioxane

dioxan13

984

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

985

C₄H₈O₂

1,4-Dioxane

dioxan14

986

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

987

C₄H₈OS

s-Ethyl thioacetate

c625605

988

C₃H₈O₃

1,2,3-Propanetriol

glycerin

989

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

990

C₄H₉NO

Butanamide

c541355

991

C₄H₉NO

Propanamide, 2-methyl-

c563837

992

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

993

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

994

C₅H₁₀O

2-Pentanone

mpk

995

C₅H₁₀O

Cyclopentanol

c96413

996

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

997

C₅H₁₀O

Pentanal

pal

998

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

999

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1000

C₅H₁₀S

Cyclopentanethiol

c1679078

1001

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1002

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1003

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1004

C₄H₁₀O₂

1,3-Butanediol

budiol13

1005

C₄H₁₀O₂

1,4-Butanediol

budiol14

1006

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1007

C₄H₁₀OS

Diethyl sulfoxide

c70291

1008

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1009

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1010

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1011

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1012

C₅H₁₂O

1-Pentanol

pentanol1

1013

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1014

C₅H₁₂O

2-Pentanol

peol2

1015

C₅H₁₂O

3-Pentanol

pentan3ol

1016

C₅H₁₂O

Butane, 1-methoxy-

meobu

1017

C₅H₁₂O

Propane, 1-ethoxy-

proet

1018

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1019

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1020

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1021

C₅H₁₂S

1-Pentanethiol

c110667

1022

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1023

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1024

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1025

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1026

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1027

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1028

C₅H₁₂S

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

c6163640

1029

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1030

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1031

B₂F₄

Diboron tetrafluoride

b2f4

1032

C₂F₄

Tetrafluoroethylene

c2f4

1033

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1034

C₂FCl₃

fluorotrichloroethene

c2fcl3

1035

C₂Cl₄

Tetrachloroethylene

c2cl4

1036

AsF₅

Arsenic pentafluoride

asf5

1037

PCl₅

Phosphorus pentachloride

pcl5

1038

SbCl₅

Antimony pentachloride

sbcl5

1039

BrF₅

bromine pentafluoride

brf5

1040

ClF₅

chlorinepentafluoride

clf5

1041

IF₅

pentafluoroiodine

if5

1042

CF₃CHO

trifluoroacetaldehyde

cf3cho

1043

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1044

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1045

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1046

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1047

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1048

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1049

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1050

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1051

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1052

C₄H₈Cl₂

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

c2211678

1053

C₄H₈Cl₂

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

c4028562

1054

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1055

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1056

C₆H₅CH₂

benzyl radical

benzyl

1057

C₆H₅CH₃

toluene

1058

C₇H₈

cycloheptatriene

cht

1059

C₇H₈

Norbornadiene

norbor

1060

C₇H₈

Quadricyclane

qucy

1061

C₇H₁₂

Norbornane

nor

1062

C₇H₁₄

cycloheptane

c7h14

1063

C₇H₁₆

2-methylhexane

2mhex

1064

C₇H₁₆

3-methylhexane

hex3m

1065

C₇H₁₆

heptane

1066

C₆H₇N

2-Methylpyridine

1067

C₆H₅NH₂

aniline

1068

C₆H₁₃N

2-Methylpiperidine

pip2m

1069

C₆H₁₃N

cyclohexanamine

cham

1070

C₆H₁₅N

triethylamine

tea

1071

N₂O₅

Dinitrogen pentoxide

n2o5

1072

C₄H₂O₃

Maleic Anhydride

malan

1073

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1074

C₆H₅O

phenoxy radical

phenoxy

1075

C₅H₅NO

2(1H)-Pyridinone

c72762006

1076

C₅H₅NO

2(3H)-Pyridinone

c9000048

1077

C₅H₅NO

2(5H)-Pyridinone

c9000037

1078

C₅H₅NO

2-Pyridinol

c109104

1079

C₅H₅NO

3(2H)-Pyridinone

c9000004

1080

C₅H₅NO

3(4H)-Pyridinone

c9000026

1081

C₅H₅NO

3(6H)-Pyridinone

c9000015

1082

C₅H₅NO

3-Pyridinol

c109002

1083

C₅H₅NO

4(1H)-Pryidinone

c9000060

1084

C₅H₅NO

4(3H)-Pryidinone

c9000059

1085

C₅H₅NO

4-Pyridinol

c626642

1086

C₆H₅OH

phenol

1087

C₆H₆O

2,4-Cyclohexadienone

c24599573

1088

C₆H₅SH

Benzenethiol

phsh

1089

C₄H₈O₂S

Sulfolane

sulfolane

1090

CH(C₂H₃)₃

trivinyl methane

tvm

1091

C₆H₁₀O

cyclohexanone

chexo

1092

C₆H₁₂O

hexanal

c6h12o

1093

C₃H₇OC₃H₇

di-n-propyl ether

propr

1094

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1095

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1096

CF₃CHCl₂

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

cf3chcl2

1097

CHCl₂CClF₂

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

chcl2cclf2

1098

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1099

C₆H₅F

Fluorobenzene

bzf

1100

C₆H₅Cl

chlorobenzene

bzcl

1101

C₆H₅Br

bromobenzene

bzbr

1102

C₆H₅CCH

phenylacetylene

phac

1103

C₈H₆

benzocyclobutadiene

bcbd

1104

C₈H₆

Pentalene

pentalene

1105

C₆H₅CHCH₂

Styrene

styrene

1106

C₈H₈

cyclooctatetraene

cot

1107

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1108

CH₃C₆H₄CH₃

meta-xylene

mxylene

1109

CH₃C₆H₄CH₃

paraxylene

pxylene

1110

C₈H₁₈

Octane

c8h18

1111

C₆H₅CN

phenyl cyanide

phcn

1112

C₄O₄^--

squarate dianion

c4o4--

1113

S₈

Octasulfur

1114

C₆H₄O₂

parabenzoquinone

pbq

1115

C₄H₄N₂O₂

Uracil

uracil

1116

C₆H₅OCH₃

Anisole

anisole

1117

C₆H₁₂O₂

Methyl pivalate

c598981

1118

C₆H₁₂O₂

Hexanoic acid

hexa

1119

C₄F₄

tetrafluorcyclobutadiene

c4f4

1120

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1121

CF₂ClCF₂Cl

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

cf2clcf2cl

1122

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1123

CF₂ClCFCl₂

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

cf2clcfcl2

1124

CF₃CCl₃

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

cf3ccl3

1125

C₂F₆

hexafluoroethane

c2f6

1126

IF₇

Iodine heptafluoride

if7

1127

C₆H₄F₂

metadifluorobenzene

mdfb

1128

C₆H₄F₂

orthodifluorobenzene

odfb

1129

C₉H₈

Indene

indene

1130

C₉H₈

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

snt

1131

C₉H₁₂

n-propyl benzene

prbz

1132

C₅H₄N₄

purine

1133

C₈H₇N

Indole

indole

1134

C₆H₅NO₂

Nitrobenzene

c6h5no2

1135

C₆H₅COOH

benzoic acid

benzo

1136

CH₃COC₆H₅

acetophenone

acph

1137

C₃Cl₃N₃

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

c3cl3n3

1138

C₁₀H₁₆

adamantane

1139

C₆N₄

Tetracyanoethylene

tcne

1140

C₄F₆

perfluorobutadiene

c4f6

1141

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1142

C₃F₈

perfluoropropane

c3f8

1143

Fe(CO)₅

Iron pentacarbonyl

ipc

1144

Fe(C₅H₅)₂

ferrocene

fecp2

1145

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1146

C₁₂H₈

Acenaphthylene

acenaph

1147

C₁₂H₁₀

biphenyl

1148

C₁₂H₁₀

Heptalene

heptalene

1149

C₆F₆

hexafluorobenzene

c6f6

1150

C₁₄H₁₀

Anthracene

anth

1151

C₁₄H₁₀

Phenanthrene

phenanthrene

1152

C₁₆H₁₀

Pyrene

pyrene

1153

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