CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /STO-3G

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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 cation	²S	K_h
7	HeH⁺	Helium hydride cation	¹Σ	C_∞v
8	Li	Lithium atom	²S	K_h
9	Li^-	Lithium atom anion	¹S	K_h
10	LiH	Lithium Hydride	¹Σ	C_∞v
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	KH	Potassium hydride	¹Σ	C_∞v
13	Be	Beryllium atom	¹S	K_h
14	Mg	Magnesium atom	¹S	K_h
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	B	Boron atom	²P	K_h
22	Al	Aluminum atom	²P	K_h
23	Al^-	Aluminum atom anion	³P	K_h
24	Al⁺	Aluminum atom cation	¹S	K_h
25	Sc	Scandium atom	²D	K_h
26	Sc⁺	Scandium cation	³D	K_h
27	Ga	Gallium atom	²P
28	Ga^-	Gallium atom anion	³P	O_h
29	Ga⁺	Gallium atom cation	¹S
30	BH	Boron monohydride	¹Σ	C_∞v
31	BH	Boron monohydride	³Π	C_∞v
32	ScH	Scandium monohydride	¹Σ	C_∞v
33	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
34	GaH	Gallium monohydride	¹Σ	C_∞v
35	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
36	BH₃⁺	boron trihydride cation	²B₂	C_2v
37	BH₃⁺	boron trihydride cation		C_2v
38	AlH₃	aluminum trihydride	¹A₁^'	D_3h
39	AlH₃^-	aluminum trihydride anion		C_3v
40	ScH₃	Scandium trihydride	¹A₁^'	D_3h
41	ScH₃	Scandium trihydride	¹A₁	C_3v
42	BH₄	borohydride	²B₂	C_2v
43	BH₄^-	borohydride anion	¹A₁	T_d
44	C	Carbon atom	³P₀	K_h
45	C^-	Carbon atom anion	²D	K_h
46	Si	Silicon atom	³P	K_h
47	Si	Silicon atom	¹S	K_h
48	Si^-	Silicon atom anion	⁴S	K_h
49	Ge	Germanium atom	³P	K_h
50	Ge^-	Germanium anion	⁴S	K_h
51	Ge⁺	Germanium cation	²P	K_h
52	Sn	Tin atom
53	Sn⁺	Tin cation
54	CH	Methylidyne	²Π_1/2	C_∞v
55	SiH	Silylidyne	²Π	C_∞v
56	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
57	GeH	germylidene	²Π	C_∞v
58	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
59	CH₂	Methylene	³B₁	C_2v
60	CH₂	Methylene	³Σ_G	D_∞h
61	CH₂	Methylene	¹A₁	C_2v
62	CH₂^-	methylene anion	²B₁	C_2v
63	CH₂⁺	methylene cation	²A₁	C_2v
64	CH₂⁺	methylene cation	²Π	D_∞h
65	GeH₂	germylene	¹A₁	C_2v
66	CH₃	Methyl radical	²A₁	D_3h
67	CH₃^-	methyl anion	¹A₁	C_3v
68	CH₃⁺	methyl cation	¹A₁^'	D_3h
69	SiH₃	Silyl radical	²A₁	C_3v
70	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
71	GeH₃	Germyl radical	²A₁	C_3v
72	GeH₃⁺	germyl cation	¹A₁^'	D_3h
73	CH₄	Methane	¹A₁	T_d
74	CH₄^-	Methane anion	²A₁	T_d
75	CH₄^-	Methane anion	²A₁	C_3v
76	SiH₂D₂	silane-d2
77	SiH₄	Silane	¹A₁	T_d
78	GeH₄	Germane	¹A₁	T_d
79	SnH₄	Stannane
80	SiH₅⁺	Silane, protonated
81	N	Nitrogen atom	⁴S	K_h
82	P	Phosphorus atom	⁴S	K_h
83	V	Vanadium atom	⁴F	K_h
84	V⁺	Vanadium atom cation	⁵D	K_h
85	As	Arsenic atomic	⁴S	K_h
86	As^-	Arsenic anion	³P	K_h
87	As⁺	Arsenic cation	³P	K_h
88	Sb	Antimony atom
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	SbH	Antimony monohydride
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	NH₂⁺	Amino cation	¹A₁	C_2v
95	NH₃	Ammonia	¹A₁	C_3v
96	NH₃^-	Ammonia anion	²A₁	C_3v
97	NH₃⁺	ammonia cation	²A₂^"	D_3h
98	PH₃	Phosphine	¹A₁	C_3v
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃	Arsine	¹A₁	C_3v
101	AsH₃⁺	Arsine cation	²A₁	C_3v
102	SbH₃	Stibine
103	AsH₄⁺	Arsonium
104	NH₄	Ammonium radical
105	NH₄⁺	ammonium cation	¹A₁	T_d
106	PH₄	Phosphoranyl radical
107	PH₄⁺	phosphonium cation
108	O	Oxygen atom	³S	K_h
109	S	Sulfur atom	³P	K_h
110	S	Sulfur atom
111	S^-	Sulfur atom anion	²P	K_h
112	S⁺	Sulfur atom cation	⁴S	K_h
113	Se	Selenium atom	³P	K_h
114	Se^-	Selenium atom anion	²P	K_h
115	Se⁺	Selenium atom cation	⁴S	K_h
116	Te	Tellurium atom
117	Te⁺	Tellurium atom cation
118	OH	Hydroxyl radical	²Π	C_∞v
119	OH^-	hydroxide anion	¹Σ	C_∞v
120	OH⁺	hydoxyl cation	³Σ	C_∞v
121	HS	Mercapto radical	²Π	C_∞v
122	HS^-	mercapto anion	¹Σ	C_∞v
123	HS⁺	sulfur monohydride cation	³Σ	C_∞v
124	CrH	Chromium hydride	⁶Σ	C_∞v
125	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
126	HSe	Selenium monohydride	²Π	C_∞v
127	HSe^-	selenium monohydride anion	¹Σ	C_∞v
128	HSe⁺	selenium monohydride cation	³Σ	C_∞v
129	TeH	Telluryl radical
130	H₂O	Water	¹A₁	C_2v
131	H₂O^-	water anion	²A₁	C_2v
132	H₂O^-	water anion	²A^'	C_s
133	H₂O⁺	water cation	²B₁	C_2v
134	HDO	Water-d1	¹A₁	C_2v
135	H₂S	Hydrogen sulfide	¹A₁	C_2v
136	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
137	H₂Se	Hydrogen selenide	¹A₁	C_2v
138	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
139	H₂Te	Hydrogen Telluride
140	H₃O⁺	hydronium cation	¹A₁	C_3v
141	H₃S⁺	Sulfonium cation	¹A₁	C_3v
142	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
143	F	Fluorine atom	²P	K_h
144	F^-	Fluorine atom anion	¹S	K_h
145	F⁺	Fluorine atom cation	³S	K_h
146	F⁺	Fluorine atom cation	¹D	K_h
147	Cl	Chlorine atom	²P	K_h
148	Cl^-	Chlorine atom anion	¹S	K_h
149	Cl⁺	Chlorine atom cation	³P	K_h
150	Cl⁺	Chlorine atom cation	¹D	K_h
151	Br	Bromine atom	²P	K_h
152	Br^-	Bromine atom anion	¹S	K_h
153	Br⁺	Bromine atom cation	³P	K_h
154	I^-	Iodine atom anion	¹S	K_h
155	I⁺	Iodine atom cation	³P	K_h
156	HF	Hydrogen fluoride	¹Σ	C_∞v
157	HF^-	hydrogen fluoride anion	²Σ	C_∞v
158	HF⁺	hydrogen fluoride cation	²Π	C_∞v
159	HCl	Hydrogen chloride	¹Σ	C_∞v
160	HCl^-	hydrogen chloride anion	²Σ	C_∞v
161	HCl⁺	hydrogen chloride cation	²Π	C_∞v
162	HBr	hydrogen bromide	¹Σ	C_∞v
163	HBr^-	hydrogen bromide anion	²Σ	C_∞v
164	HBr⁺	hydrogen bromide cation	²Π	C_∞v
165	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
166	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
167	Ne	Neon atom	¹S	K_h
168	Kr	Krypton atom	¹S	K_h
169	Kr⁺	Krypton cation	²P	K_h
170	Xe	Xenon atom	¹S	K_h
171	HeLi⁺	Helium Lithium cation
172	NeH	neon hydrogen	²Σ	C_∞v
173	ArH⁺	Argon hydride cation	¹Σ	C_∞v
174	KrH⁺	Protonated Krypton	¹Σ	C_∞v
175	XeH⁺	Xenon, protonated	¹Σ	C_∞v
176	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
177	NaLi	lithium sodium	¹Σ	C_∞v
178	Na₂	Sodium diatomic	¹Σ_g	D_∞h
179	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
180	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
181	NaK⁺	Sodium Potassium diatomic cation		1
182	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
183	BeMg	Beryllium Magnesium	¹Σ	C_∞v
184	LiB	Lithium boride	³Π	C_∞v
185	LiAl	Lithium Aluminum
186	NaAl	Sodium aluminum	¹Σ	C_∞v
187	BeB	Beryllium monoboride	²Π	C_∞v
188	B₂	Boron diatomic	³Σ_g	D_∞h
189	B₂	Boron diatomic	¹Σ_g	D_∞h
190	B₂	Boron diatomic	⁵Σ_u	D_∞h
191	B₂⁺	Boron diatomic cation	²Π	D_∞h
192	BAl	Boron Aluminum	³Σ	C_∞v
193	BGa	Boron Gallium	³Σ	C_∞v
194	AlGa	Aluminum Gallium	³Σ	C_∞v
195	AlGa	Aluminum Gallium	¹Σ	C_∞v
196	Ga₂	Gallium diatomic	³P_iu
197	HBBH	Diborane(2)	³Σ_G	D_∞h
198	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
199	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
200	B₂H₆	Diborane	¹A_g	D_2h
201	B₂H₆⁺	Diborane cation
202	Al₂H₆	dialane	¹A_G	D_2h
203	Ga₂H₆	digallane	¹A_G	D_2h
204	BeC	Beryllium Carbide	³Σ^-	C_∞v
205	BeC	Beryllium Carbide
206	CaC	Calcium monocarbide
207	AlC	Aluminum carbide	⁴Σ	C_∞v
208	BSi	Boron silicide	⁴Σ	C_∞v
209	BSi	Boron silicide	²Σ	C_∞v
210	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
211	C₂	Carbon diatomic	³Σ_g^-
212	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
213	SiC	silicon monocarbide	³Σ	C_∞v
214	SiC	silicon monocarbide	¹Σ	C_∞v
215	GeC	Germanium monocarbide	¹Σ	C_∞v
216	SiGe	Silicon Germanium
217	C₂H	Ethynyl radical	²Σ	C_∞v
218	C₂H^-	Ethynyl anion	¹Σ	C_∞v
219	C₂H₂	Acetylene	¹Σ_g	D_∞h
220	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
221	C₂H₂⁺	acetylene cation
222	H₂CC^-	vinylidene anion
223	HCCH^-	acetylene anion
224	HCCH^-	acetylene anion
225	Si₂H₂	disilyne
226	Si₂H₂	disilyne
227	Si₂H₂	disilyne
228	Si₂H₂	disilyne
229	CH₃Li	methyl lithium	¹A₁	C_3v
230	CH₂BH	methyleneborane	¹A₁	C_2v
231	C₂H₃	vinyl	²A^'	C_s
232	C₂H₃^-	vinyl anion	¹A^'	C_s
233	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
234	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
235	C₂H₄	Ethylene	¹A_g	D_2h
236	C₂H₄^-	Ethylene anion	²A_g	C_2h
237	C₂H₄⁺	Ethylene cation	²B₃	D₂
238	Si₂H₄	Disilene
239	Si₂H₄	Disilene
240	Si₂H₄	Disilene
241	CH₃BH₂	methylborane	¹A^'	C_s
242	C₂H₅	Ethyl radical	²A^'	C_s
243	C₂H₅^-	Ethyl anion	¹A^'	C_s
244	C₂H₆	Ethane	¹A_1g	D_3d
245	C₂H₆⁺	ethane cation	²A_g	C_i
246	Si₂H₆	disilane	¹E_u	D_3d
247	LiN	Lithium Nitride	³Σ	C_∞v
248	LiP	Lithium monophosphide
249	LiP	Lithium monophosphide
250	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
251	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
252	MgN	Magnesium Nitride
253	MgN	Magnesium Nitride
254	BP	Boron monophosphide	³Π	C_∞v
255	BP	Boron monophosphide	¹Σ	C_∞v
256	AlP	Aluminum monophosphide	³Σ	C_∞v
257	AlP	Aluminum monophosphide	³Π	C_∞v
258	AlP	Aluminum monophosphide	¹Σ	C_∞v
259	GaP	Gallium monophosphide	³Σ	C_∞v
260	GaP	Gallium monophosphide	¹Σ	C_∞v
261	GaAs	Gallium arsenide	³Π
262	GaAs	Gallium arsenide	¹Σ
263	BN	boron nitride	³Π	C_∞v
264	BN	boron nitride	¹Σ	C_∞v
265	CN	Cyano radical	²Σ	C_∞v
266	CN^-	cyanide anion	¹Σ	C_∞v
267	SiP	Silicon monophosphide	²Π	C_∞v
268	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
269	N₂	Nitrogen diatomic
270	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
271	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
272	PN	Phosphorus mononitride	¹Σ	C_∞v
273	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
274	HCN	Hydrogen cyanide	¹Σ	C_∞v
275	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
276	HNC⁺	hydrogen isocyanide cation
277	HCP⁺	Phosphaethyne cation
278	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
279	LiNH₂	lithium amide
280	HBNH	Boranimine	¹Σ	C_∞v
281	H₂NN	Isodiazene
282	N₂H₂	(E)-diazene	¹A_g	C_2h
283	N₂H₂	(Z)-Diazene	¹A₁	C_2v
284	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
285	CH₂NH	Methanimine	¹A^'	C_s
286	CH₂NH⁺	Methanimine cation
287	CHNH₂	aminomethylene
288	CHNH₂⁺	Aminocarbene cation
289	CH₂PH	Phosphaethene	¹A^'	C_s
290	BH₂NH₂	Boranamine
291	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
292	N₂H₄	Hydrazine	¹A	C₂
293	N₂H₄⁺	hydrazine cation	²A_G	C_2h
294	CH₃NH₂	methyl amine	¹A^'	C_s
295	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
296	SiH₃NH₂	Silane, amino
297	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
298	BH₃PH₃	borane phosphine
299	BH₃NH₃	borane ammonia	¹A₁	C_3v
300	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
301	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
302	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
303	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
304	N₂H₇⁺	ammonia ammonium dimer
305	LiO	lithium oxide	²Σ	C_∞v
306	LiS	Lithium monosulfide	²Π	C_∞v
307	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
308	NaO	sodium monoxide	²Σ	C_∞v
309	KO⁺	Potassium monoxide cation	³Σ	C_∞v
310	NaS	Sodium sulfide	²Π	C_∞v
311	LiSe	Lithium monoselenide
312	CaO	Calcium monoxide	¹Σ	C_∞v
313	CaS	Calcium sulfide	¹Σ	C_∞v
314	BO	boron monoxide	²Σ	C_∞v
315	ScO	Scandium monoxide	²Σ	C_∞v
316	GaO	Gallium monoxide	²Σ	C_∞v
317	GaS	Gallium monosulfide
318	CO	Carbon monoxide	¹Σ	C_∞v
319	CO^-	carbon monoxide anion	²Π	C_∞v
320	CO⁺	carbon monoxide cation	²Σ	C_∞v
321	SiO	Silicon monoxide	¹Σ	C_∞v
322	SiS	silicon monosulfide	¹Σ	C_∞v
323	TiO	Titanium monoxide	³Δ	C_∞v
324	CSe	Carbon monoselenide	¹Σ	C_∞v
325	GeO	Germanium monoxide	¹Σ	C_∞v
326	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
327	GeS	Germanium monosulfide	¹Σ	C_∞v
328	SiSe	Silicon Monoselenide
329	SiSe⁺	Silicon Monoselenide cation
330	GeSe	Germanium monoselenide
331	NO	Nitric oxide	²Π	C_∞v
332	NO^-	nitric oxide anion	³Σ	C_∞v
333	NO⁺	nitric oxide cation	¹Σ	C_∞v
334	NS	Mononitrogen monosulfide	²Π	C_∞v
335	PO	Phosphorus monoxide	²Π	C_∞v
336	PS	phosphorus sulfide	²Σ	C_∞v
337	VO	Vanadium monoxide	⁴Σ^-
338	NSe	Nitrogen monoselenide	²Π	C_∞v
339	AsS	Arsenic monosulfide	²Π	C_∞v
340	PSe	Phosphorus monoselenide	²Π	C_∞v
341	AsSe	Arsenic monoselenide	²Π	C_∞v
342	O₂	Oxygen diatomic	³Σ_g	D_∞h
343	O₂^-	oxygen diatomic anion	²Π	D_∞h
344	O₂^--	dioxygen dianion
345	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
346	SO	Sulfur monoxide	³Σ	C_∞v
347	SO	Sulfur monoxide	¹Σ	C_∞v
348	SO⁺	sulfur monoxide cation	²Π	C_∞v
349	S₂	Sulfur diatomic	³Σ_g	D_∞h
350	SeO	Selenium monoxide	³Σ	C_∞v
351	TeO	Tellurium monoxide
352	Se₂	Selenium diatomic	³Σ_g	D_∞h
353	Te₂	Tellurium diatomic
354	LiOH	lithium hydroxide	¹Σ	C_∞v
355	KOH	Potassium hydroxide	¹Σ	C_∞v
356	BeOH	beryllium monohydroxide	²A^'	C_s
357	BeOH	beryllium monohydroxide	²Σ	C_∞v
358	HBO	Boron hydride oxide	¹Σ	C_∞v
359	HBS	hydrogen boron sulfide	¹Σ	C_∞v
360	COH	Hydroxymethylidyne
361	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
362	HCO	Formyl radical	²A^'	C_s
363	HCO^-	formyl anion	¹A^'	C_s
364	HCO⁺	Formyl cation	¹Σ	C_∞v
365	HNO	Nitrosyl hydride	¹A^'	C_s
366	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
367	NOH	Hydroxyimidogen	³A^"	C_s
368	NOH⁺	O-protonated nitric oxide	²A^'	C_s
369	HO₂	Hydroperoxy radical	²A^"	C_s
370	HO₂⁺	Hydroperoxy cation	³A^"	C_s
371	HSO⁺	Sulfur Monoxide, S-protonated
372	SOH	Sulfur Hydroxide
373	SOH⁺	Sulfur Monoxide, protonated
374	H₂CO	Formaldehyde	¹A₁	C_2v
375	H₂CO^-	formaldehyde anion	²A^'	C_s
376	H₂CO^-	formaldehyde anion
377	H₂CO⁺	formaldehyde cation	²B₂	C_2v
378	H₂CS	Thioformaldehyde	¹A₁	C_2v
379	H₂CS^-	thioformaldehyde anion
380	H₂CS^-	thioformaldehyde anion
381	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
382	H₂CSe	Selenoformaldehyde
383	H₂NO	nitroxide	²B₁	C_2v
384	H₂NO	nitroxide	²A^'	C_s
385	H₂O₂	Hydrogen peroxide	¹A	C₂
386	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
387	H₂OO	water oxide
388	HOSH	hydrogen thioperoxide
389	H₂S₂	Disulfane	¹A	C₂
390	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
391	H₂Se₂	hydrogen diselenide
392	CH₂OH	Hydroxymethyl radical	²A	C₁
393	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
394	CH₃O^-	methoxy anion	¹A₁	C_3v
395	CH₃O⁺	Methoxy cation	³A₁	C_3v
396	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
397	NH₂OH	hydroxylamine	¹A^'	C_s
398	NH₂OH⁺	Hydroxylamine cation
399	NH₂SH	Thiohydroxylamine
400	NH₂SH	Thiohydroxylamine
401	NH₃S	sulfidoazane
402	CH₃OH	Methyl alcohol	¹A^'	C_s
403	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
404	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
405	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
406	CH₃SH	Methanethiol	¹A^'	C_s
407	CH₃SH⁺	Methanethiol cation	²A^"	C_s
408	SiH₃OH	silanol
409	NH₂OH₂⁺	protonated hydroxylamine
410	NH₃OH⁺	N-protonated hydroxylamine
411	H₂OH₂O	water dimer	¹A^'	C_s
412	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
413	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
414	LiF	lithium fluoride	¹Σ	C_∞v
415	LiCl	lithium chloride	¹Σ	C_∞v
416	NaF	sodium fluoride	¹Σ	C_∞v
417	NaF⁺	sodium fluoride cation	²Σ	C_∞v
418	NaCl	Sodium Chloride	¹Σ	C_∞v
419	LiBr	Lithium Bromide	¹Σ	C_∞v
420	LiI	Lithium Iodide
421	NaI	Sodium Iodide
422	LiF⁺	lithium fluoride cation	²Π	C_∞v
423	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
424	TiCl	Titanium Monochloride	⁴Σ	C_∞v
425	ZnF	Zinc monofluoride	²Σ	C_∞v
426	CaBr	Calcium monobromide
427	BF	Boron monofluoride	¹Σ	C_∞v
428	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
429	AlCl	Aluminum monochloride	¹Σ	C_∞v
430	ScF	Scandium monofluoride	¹Σ	C_∞v
431	GaF	Gallium monofluoride	¹Σ	C_∞v
432	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
433	AlBr	Aluminum monobromide
434	GaCl	Gallium monochloride	¹Σ_G	C_∞v
435	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
436	AlI	Aluminum monoiodide
437	GaBr	Gallium monobromide
438	CF	Fluoromethylidyne	²Π	C_∞v
439	SiF	silicon monofluoride	²Π	C_∞v
440	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
441	SiCl	Clorosilylidyne	²Π	C_∞v
442	CBr	Carbon monobromide	²Π	C_∞v
443	GeF	Germanium monofluoride	²Π	C_∞v
444	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
445	GeCl	Germanium monochloride	²Π	C_∞v
446	GeCl⁺	Germanium monochloride cation
447	SiBr	Silicon monobromide	²Π	C_∞v
448	SiBr⁺	Silicon monobromide cation
449	NCl	nitrogen monochloride	³Σ	C_∞v
450	AsF	Arsenic monofluoride	³Σ	C_∞v
451	AsCl	Arsenic monochloride	³Σ	C_∞v
452	PBr	Phosphorus monobromide
453	FO	Oxygen monofluoride	²Π	C_∞v
454	ClO	Monochlorine monoxide	²Π	C_∞v
455	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
456	SF	Monosulfur monofluoride	²Π	C_∞v
457	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
458	SCl	sulfur monochloride	²Π	C_∞v
459	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
460	BrO	Bromine monoxide	²Π	C_∞v
461	BrO⁺	Bromine monoxide cation
462	SeF	Selenium monofluoride	²Π	C_∞v
463	SBr	Sulfur monobromide radical
464	SBr⁺	Sulfur monobromide cation
465	SeCl	Selenium monochloride	²Π	C_∞v
466	IO	Iodine monoxide
467	SeBr	Selenium monobromide
468	BrCl	Bromine monochloride	¹Σ	C_∞v
469	F₂	Fluorine diatomic	¹Σ_g	D_∞h
470	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
471	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
472	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
473	ClF⁺	clorine monofluoride cation	²Π	C_∞v
474	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
475	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
476	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
477	BrF	Bromine monofluoride	¹Σ	C_∞v
478	Br₂	Bromine diatomic	¹Σ_g	D_∞h
479	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
480	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
481	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
482	HCF	Fluoromethylene	¹A^'	C_s
483	HCF	Fluoromethylene	³A^"	C_s
484	HSiF	fluorosilylene
485	HSiCl	Chlorosilylene
486	HSiBr	monobromosilylene
487	HOF	Hypofluorous acid	¹A^'	C_s
488	HOCl	hypochlorous acid	¹A^'	C_s
489	HOCl⁺	hypochlorous acid cation
490	HOBr	Hypobromous acid	¹A^'	C_s
491	HOI	Hypoiodous acid
492	F₂H⁺	Fluorine, protonated	¹A^'	C_s
493	ClFH⁺	Chlorine fluoride, F-protonated
494	FClH⁺	Chlorine fluoride, Cl-protonated
495	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
496	CH₂Br	bromomethyl radical
497	CH₂F	fluoromethyl radical	²A	C_s
498	CH₂F⁺	fluoromethyl cation
499	CH₂Cl⁺	chloromethyl cation
500	CH₂Cl	chloromethyl radical	²A^'	C_s

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

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

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

Tin atom

Sn⁺

Tin cation

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

SnH₄

Stannane

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

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

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

100

AsH₃

Arsine

¹A₁

C_3v

101

AsH₃⁺

Arsine cation

²A₁

C_3v

102

SbH₃

Stibine

103

AsH₄⁺

Arsonium

104

NH₄

Ammonium radical

105

NH₄⁺

ammonium cation

¹A₁

T_d

106

PH₄

Phosphoranyl radical

107

PH₄⁺

phosphonium cation

108

Oxygen atom

³S

K_h

109

Sulfur atom

³P

K_h

110

Sulfur atom

111

S^-

Sulfur atom anion

²P

K_h

112

S⁺

Sulfur atom cation

⁴S

K_h

113

Selenium atom

³P

K_h

114

Se^-

Selenium atom anion

²P

K_h

115

Se⁺

Selenium atom cation

⁴S

K_h

116

Tellurium atom

117

Te⁺

Tellurium atom cation

118

Hydroxyl radical

²Π

C_∞v

119

OH^-

hydroxide anion

¹Σ

C_∞v

120

OH⁺

hydoxyl cation

³Σ

C_∞v

121

Mercapto radical

²Π

C_∞v

122

HS^-

mercapto anion

¹Σ

C_∞v

123

HS⁺

sulfur monohydride cation

³Σ

C_∞v

124

CrH

Chromium hydride

⁶Σ

C_∞v

125

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

126

HSe

Selenium monohydride

²Π

C_∞v

127

HSe^-

selenium monohydride anion

¹Σ

C_∞v

128

HSe⁺

selenium monohydride cation

³Σ

C_∞v

129

TeH

Telluryl radical

130

H₂O

Water

¹A₁

C_2v

131

H₂O^-

water anion

²A₁

C_2v

132

H₂O^-

water anion

²A^'

C_s

133

H₂O⁺

water cation

²B₁

C_2v

134

HDO

Water-d1

¹A₁

C_2v

135

H₂S

Hydrogen sulfide

¹A₁

C_2v

136

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

137

H₂Se

Hydrogen selenide

¹A₁

C_2v

138

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

139

H₂Te

Hydrogen Telluride

140

H₃O⁺

hydronium cation

¹A₁

C_3v

141

H₃S⁺

Sulfonium cation

¹A₁

C_3v

142

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

143

Fluorine atom

²P

K_h

144

F^-

Fluorine atom anion

¹S

K_h

145

F⁺

Fluorine atom cation

³S

K_h

146

F⁺

Fluorine atom cation

¹D

K_h

147

Chlorine atom

²P

K_h

148

Cl^-

Chlorine atom anion

¹S

K_h

149

Cl⁺

Chlorine atom cation

³P

K_h

150

Cl⁺

Chlorine atom cation

¹D

K_h

151

Bromine atom

²P

K_h

152

Br^-

Bromine atom anion

¹S

K_h

153

Br⁺

Bromine atom cation

³P

K_h

154

I^-

Iodine atom anion

¹S

K_h

155

I⁺

Iodine atom cation

³P

K_h

156

Hydrogen fluoride

¹Σ

C_∞v

157

HF^-

hydrogen fluoride anion

²Σ

C_∞v

158

HF⁺

hydrogen fluoride cation

²Π

C_∞v

159

HCl

Hydrogen chloride

¹Σ

C_∞v

160

HCl^-

hydrogen chloride anion

²Σ

C_∞v

161

HCl⁺

hydrogen chloride cation

²Π

C_∞v

162

HBr

hydrogen bromide

¹Σ

C_∞v

163

HBr^-

hydrogen bromide anion

²Σ

C_∞v

164

HBr⁺

hydrogen bromide cation

²Π

C_∞v

165

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

166

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

167

Neon atom

¹S

K_h

168

Krypton atom

¹S

K_h

169

Kr⁺

Krypton cation

²P

K_h

170

Xenon atom

¹S

K_h

171

HeLi⁺

Helium Lithium cation

172

NeH

neon hydrogen

²Σ

C_∞v

173

ArH⁺

Argon hydride cation

¹Σ

C_∞v

174

KrH⁺

Protonated Krypton

¹Σ

C_∞v

175

XeH⁺

Xenon, protonated

¹Σ

C_∞v

176

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

177

NaLi

lithium sodium

¹Σ

C_∞v

178

Na₂

Sodium diatomic

¹Σ_g

D_∞h

179

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

180

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

181

NaK⁺

Sodium Potassium diatomic cation

182

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

183

BeMg

Beryllium Magnesium

¹Σ

C_∞v

184

LiB

Lithium boride

³Π

C_∞v

185

LiAl

Lithium Aluminum

186

NaAl

Sodium aluminum

¹Σ

C_∞v

187

BeB

Beryllium monoboride

²Π

C_∞v

188

B₂

Boron diatomic

³Σ_g

D_∞h

189

B₂

Boron diatomic

¹Σ_g

D_∞h

190

B₂

Boron diatomic

⁵Σ_u

D_∞h

191

B₂⁺

Boron diatomic cation

²Π

D_∞h

192

BAl

Boron Aluminum

³Σ

C_∞v

193

BGa

Boron Gallium

³Σ

C_∞v

194

AlGa

Aluminum Gallium

³Σ

C_∞v

195

AlGa

Aluminum Gallium

¹Σ

C_∞v

196

Ga₂

Gallium diatomic

³P_iu

197

HBBH

Diborane(2)

³Σ_G

D_∞h

198

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

199

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

200

B₂H₆

Diborane

¹A_g

D_2h

201

B₂H₆⁺

Diborane cation

202

Al₂H₆

dialane

¹A_G

D_2h

203

Ga₂H₆

digallane

¹A_G

D_2h

204

BeC

Beryllium Carbide

³Σ^-

C_∞v

205

BeC

Beryllium Carbide

206

CaC

Calcium monocarbide

207

AlC

Aluminum carbide

⁴Σ

C_∞v

208

BSi

Boron silicide

⁴Σ

C_∞v

209

BSi

Boron silicide

²Σ

C_∞v

210

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

211

C₂

Carbon diatomic

³Σ_g^-

212

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

213

SiC

silicon monocarbide

³Σ

C_∞v

214

SiC

silicon monocarbide

¹Σ

C_∞v

215

GeC

Germanium monocarbide

¹Σ

C_∞v

216

SiGe

Silicon Germanium

217

C₂H

Ethynyl radical

²Σ

C_∞v

218

C₂H^-

Ethynyl anion

¹Σ

C_∞v

219

C₂H₂

Acetylene

¹Σ_g

D_∞h

220

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

221

C₂H₂⁺

acetylene cation

222

H₂CC^-

vinylidene anion

223

HCCH^-

acetylene anion

224

HCCH^-

acetylene anion

225

Si₂H₂

disilyne

226

Si₂H₂

disilyne

227

Si₂H₂

disilyne

228

Si₂H₂

disilyne

229

CH₃Li

methyl lithium

¹A₁

C_3v

230

CH₂BH

methyleneborane

¹A₁

C_2v

231

C₂H₃

vinyl

²A^'

C_s

232

C₂H₃^-

vinyl anion

¹A^'

C_s

233

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

234

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

235

C₂H₄

Ethylene

¹A_g

D_2h

236

C₂H₄^-

Ethylene anion

²A_g

C_2h

237

C₂H₄⁺

Ethylene cation

²B₃

D₂

238

Si₂H₄

Disilene

239

Si₂H₄

Disilene

240

Si₂H₄

Disilene

241

CH₃BH₂

methylborane

¹A^'

C_s

242

C₂H₅

Ethyl radical

²A^'

C_s

243

C₂H₅^-

Ethyl anion

¹A^'

C_s

244

C₂H₆

Ethane

¹A_1g

D_3d

245

C₂H₆⁺

ethane cation

²A_g

C_i

246

Si₂H₆

disilane

¹E_u

D_3d

247

LiN

Lithium Nitride

³Σ

C_∞v

248

LiP

Lithium monophosphide

249

LiP

Lithium monophosphide

250

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

251

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

252

MgN

Magnesium Nitride

253

MgN

Magnesium Nitride

254

Boron monophosphide

³Π

C_∞v

255

Boron monophosphide

¹Σ

C_∞v

256

AlP

Aluminum monophosphide

³Σ

C_∞v

257

AlP

Aluminum monophosphide

³Π

C_∞v

258

AlP

Aluminum monophosphide

¹Σ

C_∞v

259

GaP

Gallium monophosphide

³Σ

C_∞v

260

GaP

Gallium monophosphide

¹Σ

C_∞v

261

GaAs

Gallium arsenide

³Π

262

GaAs

Gallium arsenide

¹Σ

263

boron nitride

³Π

C_∞v

264

boron nitride

¹Σ

C_∞v

265

Cyano radical

²Σ

C_∞v

266

CN^-

cyanide anion

¹Σ

C_∞v

267

SiP

Silicon monophosphide

²Π

C_∞v

268

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

269

N₂

Nitrogen diatomic

270

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

271

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

272

Phosphorus mononitride

¹Σ

C_∞v

273

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

274

HCN

Hydrogen cyanide

¹Σ

C_∞v

275

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

276

HNC⁺

hydrogen isocyanide cation

277

HCP⁺

Phosphaethyne cation

278

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

279

LiNH₂

lithium amide

280

HBNH

Boranimine

¹Σ

C_∞v

281

H₂NN

Isodiazene

282

N₂H₂

(E)-diazene

¹A_g

C_2h

283

N₂H₂

(Z)-Diazene

¹A₁

C_2v

284

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

285

CH₂NH

Methanimine

¹A^'

C_s

286

CH₂NH⁺

Methanimine cation

287

CHNH₂

aminomethylene

288

CHNH₂⁺

Aminocarbene cation

289

CH₂PH

Phosphaethene

¹A^'

C_s

290

BH₂NH₂

Boranamine

291

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

292

N₂H₄

Hydrazine

¹A

C₂

293

N₂H₄⁺

hydrazine cation

²A_G

C_2h

294

CH₃NH₂

methyl amine

¹A^'

C_s

295

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

296

SiH₃NH₂

Silane, amino

297

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

298

BH₃PH₃

borane phosphine

299

BH₃NH₃

borane ammonia

¹A₁

C_3v

300

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

301

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

302

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

303

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

304

N₂H₇⁺

ammonia ammonium dimer

305

LiO

lithium oxide

²Σ

C_∞v

306

LiS

Lithium monosulfide

²Π

C_∞v

307

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

308

NaO

sodium monoxide

²Σ

C_∞v

309

KO⁺

Potassium monoxide cation

³Σ

C_∞v

310

NaS

Sodium sulfide

²Π

C_∞v

311

LiSe

Lithium monoselenide

312

CaO

Calcium monoxide

¹Σ

C_∞v

313

CaS

Calcium sulfide

¹Σ

C_∞v

314

boron monoxide

²Σ

C_∞v

315

ScO

Scandium monoxide

²Σ

C_∞v

316

GaO

Gallium monoxide

²Σ

C_∞v

317

GaS

Gallium monosulfide

318

Carbon monoxide

¹Σ

C_∞v

319

CO^-

carbon monoxide anion

²Π

C_∞v

320

CO⁺

carbon monoxide cation

²Σ

C_∞v

321

SiO

Silicon monoxide

¹Σ

C_∞v

322

SiS

silicon monosulfide

¹Σ

C_∞v

323

TiO

Titanium monoxide

³Δ

C_∞v

324

CSe

Carbon monoselenide

¹Σ

C_∞v

325

GeO

Germanium monoxide

¹Σ

C_∞v

326

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

327

GeS

Germanium monosulfide

¹Σ

C_∞v

328

SiSe

Silicon Monoselenide

329

SiSe⁺

Silicon Monoselenide cation

330

GeSe

Germanium monoselenide

331

Nitric oxide

²Π

C_∞v

332

NO^-

nitric oxide anion

³Σ

C_∞v

333

NO⁺

nitric oxide cation

¹Σ

C_∞v

334

Mononitrogen monosulfide

²Π

C_∞v

335

Phosphorus monoxide

²Π

C_∞v

336

phosphorus sulfide

²Σ

C_∞v

337

Vanadium monoxide

⁴Σ^-

338

NSe

Nitrogen monoselenide

²Π

C_∞v

339

AsS

Arsenic monosulfide

²Π

C_∞v

340

PSe

Phosphorus monoselenide

²Π

C_∞v

341

AsSe

Arsenic monoselenide

²Π

C_∞v

342

O₂

Oxygen diatomic

³Σ_g

D_∞h

343

O₂^-

oxygen diatomic anion

²Π

D_∞h

344

O₂^--

dioxygen dianion

345

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

346

Sulfur monoxide

³Σ

C_∞v

347

Sulfur monoxide

¹Σ

C_∞v

348

SO⁺

sulfur monoxide cation

²Π

C_∞v

349

S₂

Sulfur diatomic

³Σ_g

D_∞h

350

SeO

Selenium monoxide

³Σ

C_∞v

351

TeO

Tellurium monoxide

352

Se₂

Selenium diatomic

³Σ_g

D_∞h

353

Te₂

Tellurium diatomic

354

LiOH

lithium hydroxide

¹Σ

C_∞v

355

KOH

Potassium hydroxide

¹Σ

C_∞v

356

BeOH

beryllium monohydroxide

²A^'

C_s

357

BeOH

beryllium monohydroxide

²Σ

C_∞v

358

HBO

Boron hydride oxide

¹Σ

C_∞v

359

HBS

hydrogen boron sulfide

¹Σ

C_∞v

360

COH

Hydroxymethylidyne

361

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

362

HCO

Formyl radical

²A^'

C_s

363

HCO^-

formyl anion

¹A^'

C_s

364

HCO⁺

Formyl cation

¹Σ

C_∞v

365

HNO

Nitrosyl hydride

¹A^'

C_s

366

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

367

NOH

Hydroxyimidogen

³A^"

C_s

368

NOH⁺

O-protonated nitric oxide

²A^'

C_s

369

HO₂

Hydroperoxy radical

²A^"

C_s

370

HO₂⁺

Hydroperoxy cation

³A^"

C_s

371

HSO⁺

Sulfur Monoxide, S-protonated

372

SOH

Sulfur Hydroxide

373

SOH⁺

Sulfur Monoxide, protonated

374

H₂CO

Formaldehyde

¹A₁

C_2v

375

H₂CO^-

formaldehyde anion

²A^'

C_s

376

H₂CO^-

formaldehyde anion

377

H₂CO⁺

formaldehyde cation

²B₂

C_2v

378

H₂CS

Thioformaldehyde

¹A₁

C_2v

379

H₂CS^-

thioformaldehyde anion

380

H₂CS^-

thioformaldehyde anion

381

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

382

H₂CSe

Selenoformaldehyde

383

H₂NO

nitroxide

²B₁

C_2v

384

H₂NO

nitroxide

²A^'

C_s

385

H₂O₂

Hydrogen peroxide

¹A

C₂

386

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

387

H₂OO

water oxide

388

HOSH

hydrogen thioperoxide

389

H₂S₂

Disulfane

¹A

C₂

390

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

391

H₂Se₂

hydrogen diselenide

392

CH₂OH

Hydroxymethyl radical

²A

C₁

393

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

394

CH₃O^-

methoxy anion

¹A₁

C_3v

395

CH₃O⁺

Methoxy cation

³A₁

C_3v

396

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

397

NH₂OH

hydroxylamine

¹A^'

C_s

398

NH₂OH⁺

Hydroxylamine cation

399

NH₂SH

Thiohydroxylamine

400

NH₂SH

Thiohydroxylamine

401

NH₃S

sulfidoazane

402

CH₃OH

Methyl alcohol

¹A^'

C_s

403

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

404

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

405

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

406

CH₃SH

Methanethiol

¹A^'

C_s

407

CH₃SH⁺

Methanethiol cation

²A^"

C_s

408

SiH₃OH

silanol

409

NH₂OH₂⁺

protonated hydroxylamine

410

NH₃OH⁺

N-protonated hydroxylamine

411

H₂OH₂O

water dimer

¹A^'

C_s

412

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

413

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

414

LiF

lithium fluoride

¹Σ

C_∞v

415

LiCl

lithium chloride

¹Σ

C_∞v

416

NaF

sodium fluoride

¹Σ

C_∞v

417

NaF⁺

sodium fluoride cation

²Σ

C_∞v

418

NaCl

Sodium Chloride

¹Σ

C_∞v

419

LiBr

Lithium Bromide

¹Σ

C_∞v

420

LiI

Lithium Iodide

421

NaI

Sodium Iodide

422

LiF⁺

lithium fluoride cation

²Π

C_∞v

423

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

424

TiCl

Titanium Monochloride

⁴Σ

C_∞v

425

ZnF

Zinc monofluoride

²Σ

C_∞v

426

CaBr

Calcium monobromide

427

Boron monofluoride

¹Σ

C_∞v

428

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

429

AlCl

Aluminum monochloride

¹Σ

C_∞v

430

ScF

Scandium monofluoride

¹Σ

C_∞v

431

GaF

Gallium monofluoride

¹Σ

C_∞v

432

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

433

AlBr

Aluminum monobromide

434

GaCl

Gallium monochloride

¹Σ_G

C_∞v

435

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

436

AlI

Aluminum monoiodide

437

GaBr

Gallium monobromide

438

Fluoromethylidyne

²Π

C_∞v

439

SiF

silicon monofluoride

²Π

C_∞v

440

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

441

SiCl

Clorosilylidyne

²Π

C_∞v

442

CBr

Carbon monobromide

²Π

C_∞v

443

GeF

Germanium monofluoride

²Π

C_∞v

444

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

445

GeCl

Germanium monochloride

²Π

C_∞v

446

GeCl⁺

Germanium monochloride cation

447

SiBr

Silicon monobromide

²Π

C_∞v

448

SiBr⁺

Silicon monobromide cation

449

NCl

nitrogen monochloride

³Σ

C_∞v

450

AsF

Arsenic monofluoride

³Σ

C_∞v

451

AsCl

Arsenic monochloride

³Σ

C_∞v

452

PBr

Phosphorus monobromide

453

Oxygen monofluoride

²Π

C_∞v

454

ClO

Monochlorine monoxide

²Π

C_∞v

455

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

456

Monosulfur monofluoride

²Π

C_∞v

457

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

458

SCl

sulfur monochloride

²Π

C_∞v

459

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

460

BrO

Bromine monoxide

²Π

C_∞v

461

BrO⁺

Bromine monoxide cation

462

SeF

Selenium monofluoride

²Π

C_∞v

463

SBr

Sulfur monobromide radical

464

SBr⁺

Sulfur monobromide cation

465

SeCl

Selenium monochloride

²Π

C_∞v

466

Iodine monoxide

467

SeBr

Selenium monobromide

468

BrCl

Bromine monochloride

¹Σ

C_∞v

469

F₂

Fluorine diatomic

¹Σ_g

D_∞h

470

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

471

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

472

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

473

ClF⁺

clorine monofluoride cation

²Π

C_∞v

474

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

475

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

476

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

477

BrF

Bromine monofluoride

¹Σ

C_∞v

478

Br₂

Bromine diatomic

¹Σ_g

D_∞h

479

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

480

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

481

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

482

HCF

Fluoromethylene

¹A^'

C_s

483

HCF

Fluoromethylene

³A^"

C_s

484

HSiF

fluorosilylene

485

HSiCl

Chlorosilylene

486

HSiBr

monobromosilylene

487

HOF

Hypofluorous acid

¹A^'

C_s

488

HOCl

hypochlorous acid

¹A^'

C_s

489

HOCl⁺

hypochlorous acid cation

490

HOBr

Hypobromous acid

¹A^'

C_s

491

HOI

Hypoiodous acid

492

F₂H⁺

Fluorine, protonated

¹A^'

C_s

493

ClFH⁺

Chlorine fluoride, F-protonated

494

FClH⁺

Chlorine fluoride, Cl-protonated

495

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

496

CH₂Br

bromomethyl radical

497

CH₂F

fluoromethyl radical

²A

C_s

498

CH₂F⁺

fluoromethyl cation

499

CH₂Cl⁺

chloromethyl cation

500

CH₂Cl

chloromethyl radical

²A^'

C_s

501

CH₂Cl

chloromethyl radical

²B₁

C_2v

502

NH₂Cl

chloramine

¹A^'

C_s

503

CH₃F⁺

methyl fluoride cation

504

CD₃F

methylfluoride-d3

¹A₁

C_3v

505

CH₃F

Methyl fluoride

¹A₁

C_3v

506

CH₃Cl

Methyl chloride

¹A₁

C_3v

507

CH₃Cl⁺

Methyl chloride cation

508

SiH₃F

monofluorosilane

¹A₁

C_3v

509

SiH₃Cl

chlorosilane

¹A₁

C₁

510

CH₃Br

methyl bromide

¹A₁

C_3v

511

GeH₃F

monofluorogermane

512

GeH₃Cl

monochlorogermane

513

SiH₃Br

bromosilane

¹A₁

C_3v

514

SiH₃I

Silyl Iodide

515

NH₃Cl⁺

protonated monochloroammonia

516

CH₃ClH⁺

methyl chloride, protonated

517

NH₄Cl

Ammonium chloride

518

LiNe⁺

Lithium Neon cation

519

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

520

Ar₂

Argon diatomic

¹S_g

D_∞h

521

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

522

Li₃

Lithium trimer

²B₂

C_2v

523

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

524

C₃

carbon trimer

¹Σ_g

D_∞h

525

C₃

carbon trimer

¹A₁

C_2v

526

SiC₂

Silicon dicarbide

527

C₃H₃

cyclopropenyl radical

²A^'

C_s

528

C₃H₄

cyclopropene

¹A₁

C_2v

529

CH₂CCH₂

allene

¹A₁

D_2d

530

CH₃CCH

propyne

¹A^'

C_3v

531

C₃H₅

Allyl radical

²A₂

C_2v

532

C₃H₅

Allyl radical

²A^"

C_s

533

C₃H₆

Cyclopropane

¹A₁^'

D_3h

534

CH₂CHCH₃

Propene

¹A^'

C_s

535

C₃H₇

n-Propyl radical

²A^"

C₁

536

C₃H₇⁺

cyclopropane, protonated

537

CH₃CHCH₃

Isopropyl radical

²A

C₂

538

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

539

C₃H₈

Propane

¹A₁

C_2v

540

Si₃H₈

trisilane

541

LiCN

lithium cyanide

¹Σ

C*V LiCN

542

LiCN

lithium cyanide

¹A^'

C_s

543

LiCN

lithium cyanide

¹Σ

C*V LiNC

544

NaCN

Sodium Cyanide

¹Σ

C_∞v

545

NaCN

Sodium Cyanide

¹A

C_s

546

NaCN

Sodium Cyanide

¹Σ

C_∞v

547

KCN

Potassium cyanide

¹Σ

C_∞v

548

KCN

Potassium cyanide

¹Σ

C_∞v

549

KCN

Potassium cyanide

¹A^'

C_s

550

ZnCN

Zinc monocyanide

²Σ

C_∞v

551

ZnNC

Zinc isocyanide

²Σ

C_∞v

552

AlCN

Aluminum monocyanide

553

AlNC

Aluminum isocyanide

554

CNN

Diazocarbene

555

N₃

azide radical

²Π_g

D_∞h

556

N₃⁺

azide cation

³Σ_g

D_∞h

557

N₃⁺

azide cation

³Σ

C_∞v

558

HCCN

cyanomethylene

³A^"

C_s

559

HCCN

cyanomethylene

³Σ

C_∞v

560

HCCN

cyanomethylene

561

HN₃

hydrogen azide

¹A^'

C_s

562

HN₃⁺

Hydrazoic acid cation

563

HNCNH

diiminomethane

¹A

C₂

564

NH₂CN

cyanamide

¹A₁

C_2v

565

HNNNH⁺

1,2-Triazadienium

566

NH₂NN⁺

hydrazoic acid, protonated

567

CH₃CN

Acetonitrile

¹A₁

C_3v

568

CH₃CN^-

acetonitrile anion

²E

C_3v

569

CH₃CN^-

acetonitrile anion

²A^'

C_s

570

CHNCH₂

2H-Azirine

571

CHNHCH

1H-Azirine

572

H₂CCNH

Ethenimine

573

H₂CNCH

methyleneaminomethylene

574

HCCNH₂

Ethynamine

575

HCNCH₂⁺

2H-Azirine cation

576

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

577

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

578

NH₂CNH⁺

cyanamide, cn protonated

579

NH₃CN⁺

cyanamide, amine protonated

580

CH₂CHNH

vinylazine

²A^"

CS cis

581

CH₂CHNH

vinylazine

²A^"

CS trans

582

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

583

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

584

CH₃CH₂NH₂

Ethylamine

585

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

586

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

587

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

588

Li₂O

dilithium oxide

¹Σ_g

D_∞h

589

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

590

Li₂S

dilithium sulfide

¹A₁

C_2v

591

Na₂O

disodium monoxide

¹Σ_g

Linear

592

Na₂O

disodium monoxide

¹A₁

C_2v

593

Na₂S

Sodium sulfide

594

Na₂S

Sodium sulfide

595

LiO₂

Lithium dioxide

596

NaO₂

Sodium superoxide

597

CCO

Dicarbon monoxide

³Σ

C_∞v

598

CCO

Dicarbon monoxide

¹Π

C_∞v

599

NCO

isocyanato radical

²Π

C_∞v

600

N₂O

Nitrous oxide

¹Σ

C_∞v

601

N₂O^-

Nitrous oxide anion

²A^'

C_s

602

CO₂

Carbon dioxide

¹Σ_g

D_∞h

603

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

604

OCS

Carbonyl sulfide

¹Σ

C_∞v

605

CS₂

Carbon disulfide

¹Σ_g

D_∞h

606

CS₂^-

Carbon disulfide anion

²A₁

C_2v

607

TiO₂

Titanium dioxide

¹A₁

C_2v

608

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

609

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

610

OCSe

Carbonyl selenide

¹Σ

C_∞v

611

SCSe

Carbon sulfide selenide

612

CSe₂

Carbon diselenide

¹A₁

D_∞h

613

SCTe

Carbon sulfide Telluride

614

NO₂

Nitrogen dioxide

²A₁

C_2v

615

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

616

NSO

sulfinyl amidogen

617

SNO

Nitrogen oxide sulfide

618

O₃

Ozone

¹A₁

C_s

619

SO₂

Sulfur dioxide

¹A₁

C_2v

620

SSO

Disulfur monoxide

¹A^'

C_s

621

S₃

Sulfur trimer

¹A₁

C_2v

622

S₃

Sulfur trimer

623

S₃⁺

Sulfur trimer cation

²B₂

C_2v

624

SeO₂

Selenium dioxide

¹A₁

C_2v

625

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

626

TeO₂

Tellurium Dioxide

627

HCCO

ketenyl radical

²Π

C_∞v

628

HCCO

ketenyl radical

²A^"

C_s

629

HCNO

fulminic acid

¹Σ

C_∞v

630

HCNO

fulminic acid

¹A^'

C_s

631

HNCS

Isothiocyanic acid

632

HSCN

thiocyanic acid

¹A^'

C_s

633

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

634

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

635

HOCO

Hydrocarboxyl radical

¹A^'

cis

636

HOCO

Hydrocarboxyl radical

¹A^'

trans

637

O₃H⁺

protonated ozone

¹A^'

C_s

638

O₃H⁺

protonated ozone

639

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

640

C₂H₂O

Oxirene

¹A₁

C_2v

641

CH₂CO

Ketene

¹A₁

C_2v

642

CH₂CS

Thioketene

643

Be(OH)₂

Beryllium hydroxide

644

Be(OH)₂

Beryllium hydroxide

645

Be(OH)₂

Beryllium hydroxide

646

NH₂NO

Nitrosamide

¹A

C₁

647

H₂COO

Dioxymethyl radical

²A^'

C_s

648

H₂COO⁺

dioxymethyl cation

²A^'

C_s

649

HCOOH

Formic acid

¹A^'

C_s

650

HCOOH

Formic acid

651

HSSSH

trisulfane

¹A^'

C_s

652

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

653

BH₃CO

Borane carbonyl

¹A₁

C_3v

654

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

655

CH₂COH⁺

ketene, protonated

656

CH₂NOH

formaldoxime

¹A^'

C_s

657

CH₃NO

nitrosomethane

¹A^'

C_s

658

CHONH₂

formamide

¹A^'

Planar

659

CHONH₂

formamide

¹A

Non-Planar

660

CNOH₃

1,2-oxaziridine

¹A

C₁

661

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

662

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

663

CHSNH₂

thioformamide

664

NHCHSH

Methanimidothioic acid

665

C₂H₄O

Ethylene oxide

¹A₁

C_2v

666

C₂H₄O⁺

ethylene oxide cation

667

CH₃CHO

Acetaldehyde

¹A^'

C_s

668

CH₃CHO⁺

acetaldehyde cation

669

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

670

C₂H₄S

Thiirane

¹A₁

C_2v

671

CH₂CHSH

Ethenethiol

672

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

673

NH₂CHOH⁺

Formamide, O-protonated

674

CH₃SSH

Hydrogen methyl disulfide

675

HSCH₂SH

Methanedithiol

676

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

677

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

678

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

679

NH₂CH₂OH

aminomethanol

680

CH₃CH₂OH

Ethanol

¹A^'

C_s

681

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

682

CH₃CH₂SH

ethanethiol

¹A^'

C_s

683

CH₃CH₂SH

ethanethiol

¹A

C₁

684

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

685

CH₃SCH₃⁺

dimethyl sulfide cation

686

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

687

CuF₂

Copper difluoride

²Π_g

D_∞h

688

CNF

iso cyanogen fluoride

¹Σ

C_∞v

689

BrCN

Cyanogen bromide

¹Σ

C_∞v

690

ICN

Cyanogen iodide

¹Σ

C_∞v

691

FBO

Boron monofluoride monoxide

692

BeBr₂

Beryllium bromide

693

CaBr₂

Calcium dibromide

694

FCO

Carbonyl fluoride

²A^'

C_s

695

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

696

ClCO

carbonyl monochloride

²A^'

C_s

697

BF₂

Boron difluoride radical

²A₁

C_2v

698

FNO

Nitrosyl fluoride

¹A^'

C_s

699

ClNO

Nitrosyl chloride

¹A^'

C_s

700

FNS

Thionitrosyl fluoride

¹A^'

C_s

701

FSN

Thiazyl fluoride

¹A^'

C_s

702

OPCl

Phosphorus oxychloride

703

INO

Nitrosyl iodide

¹A^'

C_s

704

CF₂

Difluoromethylene

¹A₁

D_∞h

705

CFCl

chlorofluoromethylene

¹A^'

C_s

706

SiF₂

Silicon difluoride

¹A₁

C_2v

707

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

708

GeCl₂

Germanium dichloride

¹A₁

C_2v

709

CBr₂

dibromomethylene

¹A₁

C_2v

710

CBr₂

dibromomethylene

³B₁

C_2v

711

FOO⁺

Fluorine dioxide cation

712

OClO

Chlorine dioxide

²B₁

D_∞h

713

OClO^-

Chlorine dioxide anion

¹A^'

C_s

714

ClSO

Sulfur chloride oxide

²A^"

C_s

715

BrOO

Bromine dioxide

716

OBrO

Bromine dioxide radical

²B₁

C_2v

717

PF₂

Phosphorus difluoride

718

PF₂⁺

Phosphorus difluoride cation

719

FClO

chlorosyl fluoride

¹A^'

C_s

720

ClOF

Chlorine hypofluorite

¹A^'

C_s

721

SF₂

sulfur difluoride

¹A₁

C_2v

722

SeF₂

Selenium difluoride

723

SeCl₂

Selenium Dichloride

724

SBr₂

Sulfur dibromide

725

SeBr₂

Selenium dibromide

726

Br₃^-

tribromide anion

727

I₃^-

triiodide

728

SFCl

Sulfur chloride fluoride

729

HCCF

Fluoroacetylene

¹Σ

C_∞v

730

HCCCl

Chloroacetylene

¹Σ

C_∞v

731

HCCBr

bromoacetylene

¹Σ

C_∞v

732

HFCO⁺

formyl fluoride cation

²A^'

C_s

733

CHCl₂

dichloromethyl radical

²B₁

C_2v

734

CHCl₂

dichloromethyl radical

²A^'

C_s

735

CHF₂

difluoromethyl radical

²A

C_s

736

CHF₂⁺

difluoromethyl cation

737

CHFCl

Chlorofluoromethyl radical

738

CHFCl⁺

Chlorofluoromethyl cation

739

CHCl₂⁺

dichloromethyl cation

740

CHBr₂

dibromomethyl radical

741

NHF₂

difluoramine

742

NHCl₂

dichloroamine

743

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

744

SiH₂F₂

difluorosilane

745

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

746

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

747

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

748

CH₂FI

fluoroiodomethane

749

CH₂Br₂

dibromomethane

¹A₁

C_2v

750

CH₂ClI

chloroiodomethane

751

CH₂BrI

bromoiodomethane

752

CH₂I₂

Diiodomethane

753

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

754

CH₃MgBr

Methyl Magnesium Bromide

755

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

756

C₂H₃I

Vinyl iodide

757

CH₂FOH

fluoromethanol

758

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

759

CHClCH₃

1-chloroethyl radical

²A

C₁

760

C₂H₅Br

Ethyl bromide

¹A^'

C_s

761

C₂H₅I

Ethyl iodide

762

XeF₂

Xenon difluoride

763

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

764

C₄

Carbon tetramer

³Σ_g

D_∞h

765

C₄

Carbon tetramer

766

C₄H₂

Diacetylene

¹Σ_g

D_∞h

767

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

768

C₄H₄

Tetrahedrane

769

C₄H₆

1-Methylcyclopropene

¹A

C₁

770

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

771

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

772

C₄H₈

methylcyclopropane

¹A^'

C_s

773

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

774

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

775

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

776

Li₃N

trilithium nitride

¹A^'

D_3h

777

Li₃N

trilithium nitride

¹A₁

C_3v

778

C₂N₂

Cyanogen

¹Σ_g

D_∞h

779

As₄

Arsenic tetramer

¹A₁

T_d

780

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

781

H₂CNCN

cyanamide, methylene

782

HNCCNH

Ethenediimine

783

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

784

CH₃N₃

methyl azide

¹A^'

C_s

785

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

786

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

787

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

788

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

789

C₂H₅CN

ethyl cyanide

¹A^'

C_s

790

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

791

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

792

H₂NCHCHNH₂

diaminoethylene

793

CH₇N₃

triaminomethane

794

C₄H₈

cyclobutane

¹A₁

D_2d

795

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

796

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

797

N(SiH₃)₃

trisilylamine

798

(CH₃)₃NH⁺

protonated trimethyl amine

799

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

800

K₂O₂

dipotassium dioxide

801

C₃O

Tricarbon monoxide

¹Σ

C_∞v

802

ONNO

NO dimer

¹A_g

trans C2H

803

ONNO

NO dimer

¹A₁

cis C2V

804

S₂N₂

Disulfur dinitride

¹A_G

D_2h

805

CS₃^--

Carbonotrithioate

806

NO₃^-

nitrate anion

¹A₁^'

D_3h

807

SO₃

Sulfur trioxide

¹A₁^'

D_3h

808

SO₃^--

Sulfate dianion

809

S₄

Sulfur tetramer

810

S₄

Sulfur tetramer

811

S₄

Sulfur tetramer

812

TeO₃

Tellurium trioxide

813

HNO₃

Nitric acid

¹A^'

C_s

814

NH₂NO₂

nitramide

¹A^'

C_s

815

C₃H₂O

Propadienal

816

C₃H₂O

Propadienal

817

C₂H₂O₂

Ethanedial

¹A_g

C_2h

818

H₂SO₃

Sulfurous acid

¹A^'

C_s

819

C₂H₃NO

Nitrosoethylene

820

CH₃NCO

methylisocyante

821

HOCH₂CN

cyanomethanol

822

CH₃NO₂

Methane, nitro-

¹A^'

C_s

823

NH₂COOH

Carbamic acid

¹A^'

C_s

824

NH₂COOH

Carbamic acid

¹A

C₁

825

H₃AlO₃

Aluminum hydroxide

826

CH₂CHCHO

Acrolein

¹A^'

C_s

827

CH₂CHCHO

Acrolein

828

NH₂CONH₂

Urea

¹A₁

C_2v

829

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

830

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

831

CH₃COCH₂

Acetonyl radical

²A^"

C_s

832

CH₂C(OH)NH₂

1-amino vinyl alchohol

833

CH₃C(OH)=NH

Ethaninidic acid

834

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

835

HCONHCH₃

N-methylformamide

¹A^'

CS cis

836

HCONHCH₃

N-methylformamide

¹A^'

CS trans

837

CH₃CSNH₂

Ethanethioamide

838

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

839

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

840

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

841

C₃H₅OH

Cyclopropanol

¹A

C₁

842

C₃H₆O

2-Propen-1-ol

¹A

C₁

843

C₃H₆O

Acetone enol

¹A^'

C_s

844

C₃H₆O

Oxetane

¹A₁

C_2v

845

C₃H₆O

Oxetane

¹A^'

C_s

846

CH₃CH₂CHO

Propanal

¹A^'

C_s

847

CH₃COCH₃

Acetone

¹A₁

C_2v

848

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

849

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

850

C₃H₇OH

1-Propanol

851

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

852

Li₂F₂

Lithium fluoride dimer

853

FNO₂

Nitryl fluoride

¹A₁

C_2v

854

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

855

ClONO

chlorine nitrite

¹A^'

CS cis

856

CF₂O

Carbonic difluoride

¹A₁

C_2v

857

CF₂O⁺

Carbonic difluoride cation

858

BF₃⁺

boron trifluoride cation

²B₂

C_2v

859

BF₃⁺

boron trifluoride cation

860

BClF₂

Chlorodifluoroborane

861

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

862

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

863

BCl₃⁺

Boron Trichloride cation

864

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

865

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

866

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

867

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

868

CF₂Cl

difluorochloromethyl radical

869

SiF₃

Silicon trifluoride radical

²A₁

C_3v

870

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

871

CFCl₂

dichlorofluoromethyl radical

872

CBr₃

tribromomethyl radical

873

ClO₂F

Chloryl fluoride

¹A^'

C_s

874

ClOOCl

Dichlorine dioxide

¹A

C₂

875

SSCl₂

Thiothionyl chloride

876

NF₃

Nitrogen trifluoride

¹A₁

C_3v

877

NCl₃

nitrogen trichloride

¹A₁

C_3v

878

SbF₃

Antimony Trifluoride

879

AsCl₃

Arsenous trichloride

¹A₁

C_3v

880

SbCl₃

Antimony Trichloride

881

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

882

NI₃

Nitrogen triiodide

883

PI₃

Phosphorus triiodide

884

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

885

ClF₃

Chlorine trifluoride

¹A₁

C_2v

886

IF₃

iodone trifluoride

887

HClO₃

Chloric Acid

¹A^'

C_s

888

HClO₃

Chloric Acid

¹A

C₁

889

CHF₃

Methane, trifluoro-

¹A₁

C_3v

890

SiHF₃

trifluorosilane

891

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

892

CHFClBr

fluorochlorobromomethane

¹A

C₁

893

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

894

CHF₂I

difluoroiodomethane

895

CHBr₂F

dibromofluoromethane

896

CHFClI

fluorochloroiodomethane

897

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

898

AsF₃H⁺

Arsenic trifluoride, protonated

899

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

900

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

901

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

902

CHBrCHBr

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

903

CHBrCHBr

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

904

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

905

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

906

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

907

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

908

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

909

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

910

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

911

CH₂BrCH₂Cl

1-bromo-2-chloroethane

912

CH₂BrCH₂Cl

1-bromo-2-chloroethane

913

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

914

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

915

CH₂CHCH₂F

Allyl Fluoride

916

CH₂CHCH₂F

Allyl Fluoride

917

CH₃CHCHF

trans-1-Fluoro-1-propene

918

CH₂FCH₂OH

2-fluoroethanol

919

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

920

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

921

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

922

CH₂FCH₂CH₃

1-Fluoropropane

923

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

924

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

925

B₅H₉

pentaborane9

926

C₅H₄

pentatetraene

927

C₅H₆

Propellane

¹A₁

D_3h

928

C₅H₈

Bicyclo[1.1.1]pentane

929

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

930

CH₂N₄

1H-Tetrazole

¹A^'

C_s

931

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

932

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

933

C₄H₄N

pyrrolide radical

²A₂

C_2v

934

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

935

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

936

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

937

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

938

C₄H₅N

Pyrrole

¹A₁

C_2v

939

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

940

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

941

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

942

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

943

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

944

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

945

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

946

B₂O₃

diboron trioxide

947

B₂O₃

diboron trioxide

948

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

949

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

950

HSO₄^-

bisulfate anion

¹A^'

C_s

951

CHOOCHO

diformyl ether

952

C₃H₃NO

Isoxazole

¹A^'

C_s

953

C₃H₃NO

Oxazole

¹A^'

C_s

954

C₃H₃NS

Thiazole

955

C₄H₄O

Furan

¹A₁

C₂

956

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

957

C₄H₄Se

selenophene

958

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

959

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

960

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

961

CH₂CHSCHCH₂

Divinyl sulfide

962

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

963

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

964

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

965

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

966

C₄H₁₀O

1-Butanol

¹A^'

C_s

967

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

968

C₄H₁₀O

Methyl propyl ether

¹A

C₁

969

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

970

C₄H₉SH

1-Butanethiol

971

BrONO₂

Bromine nitrate

¹A^'

C_s

972

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

973

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

974

TiF₄

Titanium tetrafluoride

¹A₁

T_d

975

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

976

GeF₄

Germanium tetrafluoride

¹A₁

T_d

977

CCl₄

Carbon tetrachloride

¹A₁

T_d

978

CBrCl₂F

bromodichlorofluoromethane

979

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

980

CBr₂ClF

dibromochlorofluoromethane

981

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

982

CCl₃I

trichloroiodomethane

983

CFBr₃

fluorotribromomethane

¹A₁

C_3v

984

CFClBrI

fluorochlorobromoiodomethane

985

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

986

CF₂I₂

difluorodiiodomethane

987

CBr₄

Carbon tetrabromide

¹A₁

T_d

988

CCl₂I₂

dichlorodiiodomethane

989

SiBr₄

Silicon tetrabromide

¹A₁

T_d

990

GeBr₄

Germanium tetrabromide

991

CI₄

tetraiodomethane

992

SiI₄

silicon tetraiodide

993

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

994

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

995

SeF₄

Selenium tetrafluoride

996

SCl₄

Sulfur tetrachloride

997

CH₂ClCCCl

1,3-dichloropropyne

998

CHCl₂CCH

3,3-dichloropropyne

999

CHCl₂CHO

dichloroacetaldehyde

1000

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1001

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1002

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1003

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1004

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1005

CH₂FCH₂CH₂F

1,3-difluoropropane

1006

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1007

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1008

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1009

XeF₄

Xenon tetrafluoride

1010

C₂H₂N₂O

Furazan

1011

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1012

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1013

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1014

C₆H₆

Prismane

1015

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1016

C₆H₆

Benzene

¹A_1g

D_6h

1017

C₆H₆

Benzvalene

¹A₁

C_2v

1018

C₆H₆

Dewar Benzene

1019

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1020

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1021

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1022

C₆H₈

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

¹A^'

C_2h

1023

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1024

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1025

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1026

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1027

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1028

C₆H₁₂

hex-1-ene

¹A^'

C_s

1029

N₃P₃

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

1030

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1031

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1032

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1033

C₃H₂O₃

vinylene carbonate

1034

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1035

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1036

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1037

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1038

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1039

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1040

C₅H₆O

2H-Pyran

1041

C₅H₆O

Pentadienal

1042

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1043

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1044

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1045

C₅H₈O

Cyclopentanone

¹A

C₂

1046

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1047

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1048

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1049

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1050

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1051

C₄F₂

difluorobutadiyne

1052

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1053

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1054

C₂ClF₃

Ethene, chlorotrifluoro-

1055

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1056

CFClCClF

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

¹A_G

C_2h

1057

CFClCFCl

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

¹A₁

C_2v

1058

C₂Br₄

tetrabromoethene

1059

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1060

SiF₅^-

silicon pentafluoride anion

1061

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1062

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1063

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1064

IF₅

pentafluoroiodine

1065

CHFClCHClF

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

¹A_G

C_i

1066

CHFClCHFCl

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

¹A

C₂

1067

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1068

CHCl₂CHCl₂

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

1069

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1070

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1071

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1072

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1073

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1074

C₄H₈O₂

Butanoic acid

¹A

C₁

1075

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1076

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1077

CH(CN)₃

tricyanomethane

1078

HN=C=C(CN)₂

Dicyanoketenimine

1079

C₅H₄O₂

furfural

¹A^'

OCCO cis

1080

C₅H₄O₂

furfural

¹A^'

OCCO trans

1081

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1082

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1083

C₅H₈O₂

Acetylacetone

¹A

C₂

1084

C₇H₁₀

Norbornene

1085

C₆H₁₂O

Oxepane

1086

F₂CCCF₂

tetrafluoroallene

1087

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1088

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1089

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1090

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1091

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1092

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1093

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1094

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1095

C₈H₆

Calicene

¹A₁

C_2v

1096

C₈H₈

cubane

¹A_1G

O_h

1097

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1098

C₈H₁₆

cyclooctane

¹A₁

D_4d

1099

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1100

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1101

S₄N₄

Tetrasulfur tetranitride

1102

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1103

C₅H₉NO₂

Proline

¹A

C₁

1104

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1105

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1106

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1107

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1108

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1109

C₆H₄Cl₂

1,4-dichlorobenzene

1110

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1111

C₉H₂₀

Nonane

¹A₁

C_2v

1112

C(CN)₄

tetracyanomethane

¹A₁

T_d

1113

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1114

C₃F₆

hexafluoropropene

1115

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1116

C₈H₁₈O

1-Octanol

1117

C₁₀H₈

Azulene

¹A₁

C_2v

1118

C₁₀H₈

naphthalene

¹A_g

D_2h

1119

C₁₀H₁₀

bullvalene

1120

C₁₀H₂₂

Decane

¹A_G

C_2h

1121

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1122

C₁₂H₈

biphenylene

¹A_g

D_2h

1123

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1124

S₂F₁₀

disulphur decafluoride

1125

C₁₃H₁₀

Fluorene

1126

C₁₄H₁₄

Bibenzyl

¹A

C₂

1127

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1128

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1129

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1130

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1131

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	he
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	He₂⁺	helium diatomic cation	he2+
12	Li⁺	Lithium atom cation	li+
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH⁺	Calcium monohydride cation	cah+
40	ZnH	Zinc monohydride	znh
41	BeH₂	beryllium dihydride	beh2
42	CaH₂	Calcium Hydride	cah2
43	ZnH₂	Zinc hydride	znh2
44	B^-	Boron atom anion	b-
45	B⁺	Boron atom cation	b+
46	BH^-	boron monohydride anion	bh-
47	BH⁺	boron monohydride cation	bh+
48	AlH	aluminum monohydride	alh
49	AlH^-	aluminum monohydride anion	alh-
50	AlH⁺	aluminum monohydride cation	alh+
51	BH₂	boron dihydride	bh2
52	BH₂⁺	Boron dihydride cation	bh2+
53	AlH₂	aluminum dihydride	alh2
54	AlH₂^-	aluminum dihydride anion	alh2-
55	AlH₂⁺	aluminum dihydride cation	alh2+
56	BH₃	boron trihydride	bh3
57	BH₃^-	boron trihydride anion	bh3-
58	AlH₃⁺	aluminum trihydride cation	alh3+
59	GaH₃	Gallium trihydride	gah3
60	AlH₄^-	Aluminum tetrahydride anion	alh4-
61	C^-	Carbon atom anion	c-
62	C⁺	Carbon atom cation	c+
63	Si⁺	Silicon atom cation	si+
64	Ti	Titanium atom	ti
65	Ti^-	Titanium atom anion	ti-
66	Ti⁺	Titanium atom cation	ti+
67	CH^-	methylidyne anion	ch-
68	CH⁺	Methylidyne cation	ch+
69	SiH₂	silicon dihydride	sih2
70	SiH₂^-	silicon dihydride anion	sih2-
71	SiH₂⁺	silicon dihydride cation	sih2+
72	SiH₃^-	Silyl anion	sih3-
73	CD₄	methane-d4	cd4
74	CH₂D₂	methane-d2	ch2d2
75	CH₃D	methane-d	ch3d
76	CH₄⁺	Methane cation	ch4+
77	CHD₃	methane-d3	chd3
78	SiH₄⁺	Silane cation	sih4+
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	NH	Imidogen	nh
84	NH^-	Imidogen anion	nh-
85	NH⁺	imidogen cation	nh+
86	PH^-	phosphorus monohydride anion	ph-
87	PH⁺	phosphorus monohydride cation	ph+
88	ND₂	Amidogen-d2	nd2
89	NH₂^-	amino anion	nh2-
90	PH₂	Phosphino radical	ph2
91	PH₂^-	Phosphino anion	ph2-
92	PH₂⁺	Phosphino cation	ph2+
93	AsH₂	Arsenic dihydride	ash2
94	AsH₂⁺	Arsenic dihydride cation	ash2+
95	ND₃	Ammonia-d3	nd3
96	O^-	Oxygen atom anion	o-
97	O⁺	Oxygen atom cation	o+
98	Cr	Chromium atom	cr
99	DO	Hydroxyl-d	od
100	DS	Mercapto-d	ds
101	D₂O	Deuterium oxide	d2o
102	D₂S	Hydrogen sulfide-d2	d2s
103	Mn	Manganese atom	mn
104	I	Iodine atom	iodine
105	DF	Hydrofluoric acid-d	df
106	DCl	Hydrochloric acid-d	dcl
107	HI	Hydrogen iodide	hi
108	HI⁺	Hydrogen iodide cation	hi+
109	H₂F⁺	dihydrogen fluoride cation	h2f+
110	H₂I⁺	Iodonium	h2i+
111	Ne^-	Neon atom anion	ne-
112	Ar	Argon atom	ar
113	Ar^-	Argon atom anion	ar-
114	Ar⁺	Argon atom cation	ar+
115	Fe	Iron atom	fe
116	NeH⁺	neon hydrogen cation	neh+
117	Co	Cobalt atom	cobalt
118	Ni	Nickel atom	ni
119	Li₂	Lithium diatomic	li2
120	Li₂^-	lithium diatomic anion	li2-
121	NaLi^-	lithium sodium anion	lina-
122	NaLi⁺	lithium sodium cation	lina+
123	LiK	Lithium Potassium	lik
124	NaK	Sodium Potassium	nak
125	K₂	Potassium diatomic	k2
126	Cu₂	Copper diatomic	cu2
127	Be₂^-	Beryllium diatomic anion	be2-
128	Be₂⁺	Beryllium diatomic cation	be2+
129	Mg₂	Magnesium diatomic	mg2
130	Mg₂^-	magnesium diatomic anion	mg2-
131	Mg₂⁺	magnesium diatomic cation	mg2+
132	Ca₂	Calcium diatomic	ca2
133	B₂^-	Boron diatomic anion	b2-
134	Al₂	Aluminum diatomic	al2
135	Al₂^-	aluminum diatomic anion	al2-
136	Al₂⁺	aluminum diatomic cation	al2+
137	LiBH₄	Lithium borohydride	libh4
138	BC^-	boron monocarbide anion	bc-
139	BC⁺	boron monocarbide cation	bc+
140	C₂^-	carbon diatomic anion	c2-
141	SiC^-	silicon monocarbide anion	sic-
142	SiC⁺	silicon monocarbide cation	sic+
143	Si₂	Silicon diatomic	si2
144	Si₂^-	silcon diatomic anion	si2-
145	Si₂⁺	silcon diatomic cation	si2+
146	C₂H⁺	Ethynyl cation	c2h+
147	ZnCH₂	Zinc methylene	znch2
148	CCH₂	vinylidene	vinylidene
149	CuCH₃	monomethyl copper	cuch3
150	ZnCH₃	Zinc monomethyl	znch3
151	CH₃CH	methylmethylene	ch3ch
152	CH₂SiH₂	silaethylene	ch2sih2
153	C₂H₅⁺	Ethyl cation	c2h5+
154	CH₃SiH₃	methyl silane	ch3sih3
155	GeH₃CH₃	methyl germane	geh3ch3
156	C₂H₇⁺	Ethane, protonated	c2h7+
157	LiN⁺	Lithium Nitride cation	lin+
158	BeN^-	Beryllium mononitride anion	ben-
159	BN^-	boron nitride anion	bn-
160	AlN^-	aluminum mononitride anion	aln-
161	AlN⁺	aluminum mononitride cation	aln+
162	BN⁺	boron nitride cation	bn+
163	AlN	Aluminum nitride	aln
164	CN⁺	Cyano cation	cn+
165	CP	Carbon monophosphide	cp
166	CP^-	carbon monophosphide anion	cp-
167	CP⁺	carbon monophosphide cation	cp+
168	SiN	Silicon nitride	sin
169	SiN^-	silicon mononitride anion	sin-
170	SiN⁺	silicon mononitride cation	sin+
171	SiP^-	Silicon monophosphide anion	sip-
172	SiP⁺	Silicon monophosphide cation	sip+
173	TiN	Titanium mononitride	tin
174	PN^-	phosphorus nitride anion	pn-
175	PN⁺	phosphorus nitride cation	pn+
176	P₂^-	phosphorus diatomic anion	p2-
177	P₂⁺	phosphorus diatomic cation	p2+
178	AsN	Arsenic mononitride	asn
179	AsP	Arsenic monophosphide	asp
180	SbN	Antimony nitride	sbn
181	As₂	Arsenic diatomic	as2
182	HNB	hydrogen nitrogen boron	hnb
183	HNC	hydrogen isocyanide	hnc
184	HCN^-	Hydrogen cyanide anion	hcn-
185	HCP	Phosphaethyne	hcp
186	NNH	Dinitrogen monohydride	nnh
187	HPO	Hydrogen phosphorus oxide	hpo
188	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
189	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
190	H₂CN⁺	hydrocyanonium cation	h2cn+
191	HCNH⁺	N-protonated HCN	hcnh+
192	P₂H₄	Diphosphine	p2h4
193	CH₃PH₂	Methyl phosphine	ch3ph2
194	CH₃NH₃⁺	protonated methylamine	ch3nh3+
195	LiO^-	lithium oxide anion	lio-
196	LiO⁺	lithium oxide cation	lio+
197	NaO^-	sodium oxide anion	nao-
198	NaO⁺	sodium oxide cation	nao+
199	KO	Potassium monoxide	ko
200	CuO	Copper Monoxide	cuo
201	BeO	beryllium oxide	beo
202	BeO^-	Beryllium monoxide anion	beo-
203	BeS	beryllium sulfide	bes
204	MgO	magnesium oxide	mgo
205	MgO^-	magnesium oxide anion	mgo-
206	MgO⁺	magnesium oxide cation	mgo+
207	MgS	magnesium sulfide	mgs
208	MgS^-	magnesium sulfide anion	mgs-
209	MgS⁺	magnesium sulfide cation	mgs+
210	ZnO	zinc monoxide	zno
211	ZnS	Zinc sulfide	zns
212	BeS^-	Beryllium monosulfide anion	bes-
213	BeS⁺	Beryllium monosulfide cation	bes+
214	BO^-	boron monoxide anion	bo-
215	AlO	Aluminum monoxide	alo
216	AlO^-	Aluminum monoxide anion	alo-
217	AlO⁺	aluminum monoxide cation	alo+
218	BS	boron sulfide	bs
219	BS^-	boron monosulfide anion	bs-
220	BS⁺	boron monosulfide cation	bs+
221	AlS	Aluminum sulfide	als
222	AlS^-	aluminum monosulfide anion	als-
223	AlS⁺	aluminum monosulfide cation	als+
224	BO⁺	boron monoxide cation	bo+
225	CS	carbon monosulfide	cs
226	CS^-	carbon monosulfide anion	cs-
227	CS⁺	carbon monosulfide cation	cs+
228	SiO^-	silicon monoxide anion	sio-
229	SiO⁺	silicon monoxide cation	sio+
230	SiS^-	silicon monosulfide anion	sis-
231	SiS⁺	silicon monosulfide cation	sis+
232	CSe^-	Carbon monoselenide anion	cse-
233	CSe⁺	Carbon monoselenide cation	cse+
234	NS⁺	nitrogen sulfide cation	ns+
235	PO^-	phosphorus monoxide anion	po-
236	PO⁺	phosphorus monoxide cation	po+
237	PS^-	phosphorus monosulfide anion	ps-
238	PS⁺	phosphorus monosulfide cation	ps+
239	AsO	Arsenic monoxide	aso
240	SO^-	sulfur monoxide anion	so-
241	S₂^-	sulfur diatomic anion	s2-
242	S₂⁺	sulfur diatomic cation	s2+
243	SeO^-	selenium monoxide anion	seo-
244	SeO⁺	selenium monoxide cation	seo+
245	SeS	Selenium monosulfide	ses
246	SeS^-	selenium monosulfide anion	ses-
247	SeS⁺	selenium monosulfide cation	ses+
248	Se₂^-	selenium diatomic anion	se2-
249	Se₂⁺	selenium diatomic cation	se2+
250	NaOH	sodium hydroxide	naoh
251	MgOH	magnesium hydroxide	mgoh
252	CaOH	Calcium monohydroxide	caoh
253	HCS	Thioformyl radical	hcs
254	HCS^-	Thioformyl anion	hcs-
255	HCS⁺	Thioformyl cation	hcs+
256	HNO^-	Nitrosyl hydride anion	hno-
257	HNS	Sulfur imide	hns
258	HO₂^-	Hydroperoxy anion	ho2-
259	HOCH	hydroxycarbene	hoch
260	CH₃O	Methoxy radical	ch3o
261	CH₃S	thiomethoxy	ch3s
262	NH₃O	Ammonia Oxide	nh3o
263	H₂POH	Phosphinous acid	h2poh
264	H₃PO	Phosphine oxide	h3po
265	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
266	CH₃SeH	Methane selenol	ch3seh
267	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
268	H₂ONH₃	Water Ammonia Dimer	h2onh3
269	LiCl^-	lithium chloride anion	licl-
270	LiCl⁺	lithium chloride cation	licl+
271	NaF^-	sodium fluoride anion	naf-
272	KF	Potassium Fluoride	kf
273	NaCl^-	sodium chloride anion	nacl-
274	NaCl⁺	sodium chloride cation	nacl+
275	KCl	Potassium Chloride	kcl
276	CuF	Copper monofluoride	cuf
277	LiBr^-	lithium bromide anion	libr-
278	LiBr⁺	lithium bromide cation	libr+
279	CuCl	Copper monochloride	cucl
280	NaBr	Sodium Bromide	nabr
281	NaBr^-	sodium bromide anion	nabr-
282	NaBr⁺	sodium bromide cation	nabr+
283	KBr	Potassium Bromide	kbr
284	KI	Potassium Iodide	ki
285	LiF^-	lithium fluoride anion	lif-
286	BeF	Beryllium monofluoride	bef
287	BeF^-	Beryllium monofluoride anion	bef-
288	BeF⁺	Beryllium monofluoride cation	bef+
289	BeCl	beryllium monochloride	becl
290	MgF	Magnesium monofluoride	mgf
291	MgF^-	magnesium fluoride anion	mgf-
292	CaF	Calcium monofluoride	caf
293	MgCl	magnesium monochloride	mgcl
294	MgCl^-	magnesium monochloride anion	mgcl-
295	MgCl⁺	magnesium monochloride cation	mgcl+
296	CaCl	calcium monochloride	cacl
297	ZnF^-	Zinc monofluoride anion	znf-
298	ZnF⁺	Zinc monofluoride cation	znf+
299	ZnCl	Zinc monochloride	zncl
300	BeCl^-	beryllium monochloride anion	becl-
301	BeCl⁺	beryllium monochloride cation	becl+
302	BF^-	Boron monofluoride anion	bf-
303	BF⁺	Boron monofluoride cation	bf+
304	AlF^-	Aluminum monofluoride anion	alf-
305	AlF⁺	Aluminum monofluoride cation	alf+
306	BCl	boron monochloride	bcl
307	BCl^-	boron monochloride anion	bcl-
308	BCl⁺	boron monochloride cation	bcl+
309	AlCl^-	aluminum monochloride anion	alcl-
310	AlCl⁺	aluminum monochloride cation	alcl+
311	BBr	Boron monobromide	bbr
312	CF^-	carbon monofluoride anion	cf-
313	CF⁺	carbon monofluoride cation	cf+
314	CCl	carbon monochloride	ccl
315	CCl^-	carbon monochloride anion	ccl-
316	CCl⁺	carbon monochloride cation	ccl+
317	SiCl^-	silicon monochloride anion	sicl-
318	SiCl⁺	silicon monochloride cation	sicl+
319	NF	nitrogen fluoride	nf
320	NF^-	nitrogen monofluorine anion	nf-
321	NF⁺	nitrogen monofluoirde cation	nf+
322	NCl^-	nitrogen monochloride anion	ncl-
323	NCl⁺	nitrogen monochloride cation	ncl+
324	PF	phosphorus monofluoride	pf
325	PF^-	phosphorus monofluoride anion	pf-
326	PF⁺	phosphorus monofluoride cation	pf+
327	PCl	phosphorus chloride	pcl
328	PCl^-	phosphorus monochloride anion	pcl-
329	PCl⁺	phosphorus monochloride cation	pcl+
330	SbF	Antimony monofluoride	sbf
331	SbCl	Antimony monochloride	sbcl
332	FO^-	flourine oxide anion	fo-
333	FO⁺	fluorine monoxide cation	fo+
334	ClO^-	chlorine monoxide anion	clo-
335	SF^-	sulfur monofluoride anion	sf-
336	SCl^-	sulfur monochloride anion	scl-
337	BrO^-	Bromine monoxide anion	bro-
338	ClF^-	clorine monofluoride anion	clf-
339	BrF^-	bromine fluoride anion	brf-
340	BrF⁺	bromine fluoride cation	brf+
341	BrCl^-	bromine chloride anion	brcl-
342	BrCl⁺	bromine chloride cation	brcl+
343	IF	Iodine monofluoride	if
344	ICl	Iodine monochloride	icl
345	IBr	Iodine monobromide	ibr
346	I₂	Iodine diatomic	i2
347	HCCl	Chloromethylene	hccl
348	CHBr	bromomethylene	chbr
349	DOCl	Hypochlorous acid-d	docl
350	FHF	Hydrogen difluoride	fhf
351	FHF^-	Hydrogen difluoride anion	fhf-
352	NH₂F	monofluoroamine	nh2f
353	H₂F₂	Hydrogen fluoride dimer	h2f2
354	CD₃Cl	methyl chloride d3	cd3cl
355	CH₃I	methyl iodide	ch3i
356	Ne₂	Neon diatomic	ne2
357	C₃⁺	carbon trimer cation	c3+
358	C₃H₃	Propargyl radical	propargyl
359	C₃H₃^-	Propargyl anion	c3h3-
360	C₃H₃⁺	cyclopropenyl cation	cpr+
361	C₃H₃⁺	Propargyl cation	c3h3+
362	C₃H₅⁺	Allyl cation	allyl+
363	Zn(CH₃)₂	dimethyl zinc	dmz
364	SiH₂(CH₃)₂	dimethylsilane	dms
365	CuCN	Copper cyanide	cucn
366	CN₂	3H-Diazirin-3-ylidene	cn2
367	N₃^-	azide anion	n3-
368	HCNN	diazomethyl radical	hcnn
369	CH₂N₂	diazirine	ch2n2
370	CH₂NN	diazomethane	ch2nn
371	CH₃CN⁺	Acetonitrile cation	ch3cn+
372	CH₃NC	methyl isocyanide	ch3nc
373	NHCHNH₂	aminomethanimine	cn2h4
374	C₂H₅N	Aziridine	c2h5n
375	CH₂CHNH₂	aminoethene	aminoethene
376	CH₂NCH₃	N-methylmethanimine	nmm
377	CH₃CHNH	ethanimine	ethanimine
378	NH₂BHNH₂	diaminoborane	nh2bhnh2
379	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
380	CH₃NHCH₃	Dimethylamine	ch3nhch3
381	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
382	CNO^-	fulminate	cno-
383	NCO^-	cyanate	nco-
384	SCN	thiocyanato radical	scn
385	SCN^-	thiocyanide anion	scn-
386	BO₂	Boron dioxide	bo2
387	BO₂^-	Boron dioxide anion	bo2-
388	BO₂⁺	Boron dioxide cation	bo2+
389	N₂O⁺	Nitrous oxide cation	n2o+
390	NNS	Nitrogen sulfide	nns
391	PPO	Phosphorus oxide phosphide	ppo
392	CO₂^-	Carbon dioxide anion	co2-
393	OCS⁺	Carbonyl sulfide cation	cos+
394	SiO₂	silicon dioxide	sio2
395	CS₂⁺	Carbon disulfide cation	cs2+
396	GeS₂	Germanium disulfide	ges2
397	NO₂^-	Nitrogen dioxide anion	no2-
398	PO₂	Phosphorus dioxide	po2
399	PO₂^-	Phosphorus dioxide anion	po2-
400	PO₂⁺	Phosphorus dioxide cation	po2+
401	O₃^-	Ozone anion	o3-
402	O₃⁺	Ozone cation	o3+
403	SO₂^-	Sulfur dioxide anion	so2-
404	SO₂⁺	Sulfur dioxide cation	so2+
405	CS₂H⁺	Carbon disulfide, protonated	cs2h+
406	HNCO	Isocyanic acid	hnco
407	HOCN	cyanic acid	hocn
408	HCO₂^-	formate anion	hco2-
409	HNNO	nitrosoazane	hnno
410	HOCO⁺	Hydrocarboxyl cation	hoco+
411	HNO₂	Nitrous acid	hno2
412	HNO₂⁺	nitrous acid cation	hno2+
413	CH₂CO⁺	Ketene cation	ch2co+
414	HCCOH	ethynol	hccoh
415	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
416	CH₂O₂	Dioxirane	diox
417	H₂O₃	Hydrogen trioxide	h2o3
418	NaOCH₃	Sodium methoxide	naoch3
419	CH₂CHO	Vinyloxy radical	ch2cho
420	CH₃CO	Acetyl radical	ch3co
421	CH₃CO^-	Acetyl anion	ch3co-
422	CH₃CO⁺	acetyl cation	ch3co+
423	CH₂OOH	CH2OOH radical	ch2ooh
424	CH₃OO	methylperoxy radical	ch3oo
425	CH₃OO^-	methylperoxy anion	ch3oo-
426	CH₃OO⁺	methylperoxy cation	ch3oo+
427	CH₂CHOH	ethenol	ch2choh
428	H₂CONH₂⁺	protonated formamide	h2conh2+
429	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
430	CH₂(OH)₂	methanediol	ch2o2h2
431	CH₃OOH	Methyl peroxide	ch3ooh
432	H₂OH₂CO	water formaldehyde dimer	h2oh2co
433	CH₃OHH₂O	methanol water dimer	ch3ohh2o
434	H₂OCH₃OH	water methanol dimer	h2och3oh
435	ZnF₂	Zinc difluoride	znf2
436	FCN	Cyanogen fluoride	fcn
437	ClCN	chlorocyanogen	clcn
438	BeF₂	Beryllium fluoride	bef2
439	MgF₂	Magnesium fluoride	mgf2
440	BeCl₂	Beryllium chloride	becl2
441	MgCl₂	Magnesium dichloride	mgcl2
442	CaCl₂	Calcium Chloride	cacl2
443	ZnCl₂	Zinc dichloride	zncl2
444	CaF₂	Calcium difluoride	caf2
445	BrNO	Nitrosyl bromide	brno
446	CF₂^-	Difluoromethylene anion	cf2-
447	CF₂⁺	Difluoromethylene cation	cf2+
448	CCl₂	dichloromethylene	ccl2
449	CCl₂^-	dichloromethylene anion	ccl2-
450	CCl₂⁺	dichloromethylene cation	ccl2+
451	SiCl₂	Dichlorosilylene	sicl2
452	GeF₂	Germanium difluoride	gef2
453	FOO	Dioxygen monofluoride radical	foo
454	ClOO	chloroperoxy radical	cloo
455	ClOO⁺	chloroperoxy cation	cloo+
456	OClO⁺	Chlorine dioxide cation	oclo+
457	ClS₂	Sulfur chloride	cls2
458	NF₂	Difluoroamino radical	nf2
459	NF₂⁺	Difluoroamino cation	nf2+
460	F₂O	Difluorine monoxide	f2o
461	SF₂⁺	sulfur difluoride cation	sf2+
462	Cl₂O	Dichlorine monoxide	cl2o
463	SCl₂	Sulfur dichloride	scl2
464	BrOCl	Bromine hypochlorite	brocl
465	BrOBr	Bromine oxide	brobr
466	F₃^-	trifluoride anion	f3-
467	Cl₃^-	trichloride anion	cl3-
468	HCCF⁺	fluoroacetylene cation	hccf+
469	HFCO	formyl fluoride	hfco
470	COHCl	Formyl chloride	cohcl
471	COHBr	Formyl bromide	cohbr
472	BHF₂	Difluoroborane	bhf2
473	BHCl₂	Borane, dichloro-	bhcl2
474	HOClO	Chlorous acid	hoclo
475	CH₂FCl	fluorochloromethane	ch2fcl
476	CH₂CHF⁺	fluoroethene cation	ch2chf+
477	C₂H₃Cl	Ethene, chloro-	ch2chcl
478	C₂H₃Br	vinyl bromide	c2h3br
479	CH₃OCl	methyl hypochlorite	ch3ocl
480	C₂H₅F	fluoroethane	c2h5f
481	CH₃CH₂Cl	Ethyl chloride	c2h5cl
482	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
483	KrF₂	Krypton difluoride	krf2
484	C₄⁺	Carbon tetramer cation	c4+
485	C₂H₃CCH	1-Buten-3-yne	c2h3cch
486	C₄H₄	cyclobutadiene	cbd
487	H₂CCCCH₂	Butatriene	h2cccch2
488	C₄H₆	Cyclobutene	c822355
489	C₄H₆	Methylenecyclopropane	c6142730
490	CH₂CCHCH₃	1,2-Butadiene	butad12
491	CH₂CHCHCH₂	1,3-Butadiene	c106990
492	CH₃CCCH₃	2-Butyne	c503173
493	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
494	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
495	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
496	B(CH₃)₃	trimethylborane	bme3
497	Al(CH₃)₃	trimethyl aluminum	tma
498	C(CH₃)₃	Tert-butyl radical	tbutyl
499	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
500	CH₃CHCH₂CH₃	2-Butyl radical	butyl2

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+

Helium atom

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

He₂⁺

helium diatomic cation

he2+

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride 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+

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+

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

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

O^-

Oxygen atom anion

O⁺

Oxygen atom cation

Chromium atom

Hydroxyl-d

100

Mercapto-d

101

D₂O

Deuterium oxide

d2o

102

D₂S

Hydrogen sulfide-d2

d2s

103

Manganese atom

104

Iodine atom

iodine

105

Hydrofluoric acid-d

106

DCl

Hydrochloric acid-d

dcl

107

Hydrogen iodide

108

HI⁺

Hydrogen iodide cation

hi+

109

H₂F⁺

dihydrogen fluoride cation

h2f+

110

H₂I⁺

Iodonium

h2i+

111

Ne^-

Neon atom anion

ne-

112

Argon atom

113

Ar^-

Argon atom anion

ar-

114

Ar⁺

Argon atom cation

ar+

115

Iron atom

116

NeH⁺

neon hydrogen cation

neh+

117

Cobalt atom

cobalt

118

Nickel atom

119

Li₂

Lithium diatomic

li2

120

Li₂^-

lithium diatomic anion

li2-

121

NaLi^-

lithium sodium anion

lina-

122

NaLi⁺

lithium sodium cation

lina+

123

LiK

Lithium Potassium

lik

124

NaK

Sodium Potassium

nak

125

K₂

Potassium diatomic

126

Cu₂

Copper diatomic

cu2

127

Be₂^-

Beryllium diatomic anion

be2-

128

Be₂⁺

Beryllium diatomic cation

be2+

129

Mg₂

Magnesium diatomic

mg2

130

Mg₂^-

magnesium diatomic anion

mg2-

131

Mg₂⁺

magnesium diatomic cation

mg2+

132

Ca₂

Calcium diatomic

ca2

133

B₂^-

Boron diatomic anion

b2-

134

Al₂

Aluminum diatomic

al2

135

Al₂^-

aluminum diatomic anion

al2-

136

Al₂⁺

aluminum diatomic cation

al2+

137

LiBH₄

Lithium borohydride

libh4

138

BC^-

boron monocarbide anion

bc-

139

BC⁺

boron monocarbide cation

bc+

140

C₂^-

carbon diatomic anion

c2-

141

SiC^-

silicon monocarbide anion

sic-

142

SiC⁺

silicon monocarbide cation

sic+

143

Si₂

Silicon diatomic

si2

144

Si₂^-

silcon diatomic anion

si2-

145

Si₂⁺

silcon diatomic cation

si2+

146

C₂H⁺

Ethynyl cation

c2h+

147

ZnCH₂

Zinc methylene

znch2

148

CCH₂

vinylidene

149

CuCH₃

monomethyl copper

cuch3

150

ZnCH₃

Zinc monomethyl

znch3

151

CH₃CH

methylmethylene

ch3ch

152

CH₂SiH₂

silaethylene

ch2sih2

153

C₂H₅⁺

Ethyl cation

c2h5+

154

CH₃SiH₃

methyl silane

ch3sih3

155

GeH₃CH₃

methyl germane

geh3ch3

156

C₂H₇⁺

Ethane, protonated

c2h7+

157

LiN⁺

Lithium Nitride cation

lin+

158

BeN^-

Beryllium mononitride anion

ben-

159

BN^-

boron nitride anion

bn-

160

AlN^-

aluminum mononitride anion

aln-

161

AlN⁺

aluminum mononitride cation

aln+

162

BN⁺

boron nitride cation

bn+

163

AlN

Aluminum nitride

aln

164

CN⁺

Cyano cation

cn+

165

Carbon monophosphide

166

CP^-

carbon monophosphide anion

cp-

167

CP⁺

carbon monophosphide cation

cp+

168

SiN

Silicon nitride

sin

169

SiN^-

silicon mononitride anion

sin-

170

SiN⁺

silicon mononitride cation

sin+

171

SiP^-

Silicon monophosphide anion

sip-

172

SiP⁺

Silicon monophosphide cation

sip+

173

TiN

Titanium mononitride

tin

174

PN^-

phosphorus nitride anion

pn-

175

PN⁺

phosphorus nitride cation

pn+

176

P₂^-

phosphorus diatomic anion

p2-

177

P₂⁺

phosphorus diatomic cation

p2+

178

AsN

Arsenic mononitride

asn

179

AsP

Arsenic monophosphide

asp

180

SbN

Antimony nitride

sbn

181

As₂

Arsenic diatomic

as2

182

HNB

hydrogen nitrogen boron

hnb

183

HNC

hydrogen isocyanide

hnc

184

HCN^-

Hydrogen cyanide anion

hcn-

185

HCP

Phosphaethyne

hcp

186

NNH

Dinitrogen monohydride

nnh

187

HPO

Hydrogen phosphorus oxide

hpo

188

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

189

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

190

H₂CN⁺

hydrocyanonium cation

h2cn+

191

HCNH⁺

N-protonated HCN

hcnh+

192

P₂H₄

Diphosphine

p2h4

193

CH₃PH₂

Methyl phosphine

ch3ph2

194

CH₃NH₃⁺

protonated methylamine

ch3nh3+

195

LiO^-

lithium oxide anion

lio-

196

LiO⁺

lithium oxide cation

lio+

197

NaO^-

sodium oxide anion

nao-

198

NaO⁺

sodium oxide cation

nao+

199

Potassium monoxide

200

CuO

Copper Monoxide

cuo

201

BeO

beryllium oxide

beo

202

BeO^-

Beryllium monoxide anion

beo-

203

BeS

beryllium sulfide

bes

204

MgO

magnesium oxide

mgo

205

MgO^-

magnesium oxide anion

mgo-

206

MgO⁺

magnesium oxide cation

mgo+

207

MgS

magnesium sulfide

mgs

208

MgS^-

magnesium sulfide anion

mgs-

209

MgS⁺

magnesium sulfide cation

mgs+

210

ZnO

zinc monoxide

zno

211

ZnS

Zinc sulfide

zns

212

BeS^-

Beryllium monosulfide anion

bes-

213

BeS⁺

Beryllium monosulfide cation

bes+

214

BO^-

boron monoxide anion

bo-

215

AlO

Aluminum monoxide

alo

216

AlO^-

Aluminum monoxide anion

alo-

217

AlO⁺

aluminum monoxide cation

alo+

218

boron sulfide

219

BS^-

boron monosulfide anion

bs-

220

BS⁺

boron monosulfide cation

bs+

221

AlS

Aluminum sulfide

als

222

AlS^-

aluminum monosulfide anion

als-

223

AlS⁺

aluminum monosulfide cation

als+

224

BO⁺

boron monoxide cation

bo+

225

carbon monosulfide

226

CS^-

carbon monosulfide anion

cs-

227

CS⁺

carbon monosulfide cation

cs+

228

SiO^-

silicon monoxide anion

sio-

229

SiO⁺

silicon monoxide cation

sio+

230

SiS^-

silicon monosulfide anion

sis-

231

SiS⁺

silicon monosulfide cation

sis+

232

CSe^-

Carbon monoselenide anion

cse-

233

CSe⁺

Carbon monoselenide cation

cse+

234

NS⁺

nitrogen sulfide cation

ns+

235

PO^-

phosphorus monoxide anion

po-

236

PO⁺

phosphorus monoxide cation

po+

237

PS^-

phosphorus monosulfide anion

ps-

238

PS⁺

phosphorus monosulfide cation

ps+

239

AsO

Arsenic monoxide

aso

240

SO^-

sulfur monoxide anion

so-

241

S₂^-

sulfur diatomic anion

s2-

242

S₂⁺

sulfur diatomic cation

s2+

243

SeO^-

selenium monoxide anion

seo-

244

SeO⁺

selenium monoxide cation

seo+

245

SeS

Selenium monosulfide

ses

246

SeS^-

selenium monosulfide anion

ses-

247

SeS⁺

selenium monosulfide cation

ses+

248

Se₂^-

selenium diatomic anion

se2-

249

Se₂⁺

selenium diatomic cation

se2+

250

NaOH

sodium hydroxide

naoh

251

MgOH

magnesium hydroxide

mgoh

252

CaOH

Calcium monohydroxide

caoh

253

HCS

Thioformyl radical

hcs

254

HCS^-

Thioformyl anion

hcs-

255

HCS⁺

Thioformyl cation

hcs+

256

HNO^-

Nitrosyl hydride anion

hno-

257

HNS

Sulfur imide

hns

258

HO₂^-

Hydroperoxy anion

ho2-

259

HOCH

hydroxycarbene

hoch

260

CH₃O

Methoxy radical

ch3o

261

CH₃S

thiomethoxy

ch3s

262

NH₃O

Ammonia Oxide

nh3o

263

H₂POH

Phosphinous acid

h2poh

264

H₃PO

Phosphine oxide

h3po

265

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

266

CH₃SeH

Methane selenol

ch3seh

267

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

268

H₂ONH₃

Water Ammonia Dimer

h2onh3

269

LiCl^-

lithium chloride anion

licl-

270

LiCl⁺

lithium chloride cation

licl+

271

NaF^-

sodium fluoride anion

naf-

272

Potassium Fluoride

273

NaCl^-

sodium chloride anion

nacl-

274

NaCl⁺

sodium chloride cation

nacl+

275

KCl

Potassium Chloride

kcl

276

CuF

Copper monofluoride

cuf

277

LiBr^-

lithium bromide anion

libr-

278

LiBr⁺

lithium bromide cation

libr+

279

CuCl

Copper monochloride

cucl

280

NaBr

Sodium Bromide

nabr

281

NaBr^-

sodium bromide anion

nabr-

282

NaBr⁺

sodium bromide cation

nabr+

283

KBr

Potassium Bromide

kbr

284

Potassium Iodide

285

LiF^-

lithium fluoride anion

lif-

286

BeF

Beryllium monofluoride

bef

287

BeF^-

Beryllium monofluoride anion

bef-

288

BeF⁺

Beryllium monofluoride cation

bef+

289

BeCl

beryllium monochloride

becl

290

MgF

Magnesium monofluoride

mgf

291

MgF^-

magnesium fluoride anion

mgf-

292

CaF

Calcium monofluoride

caf

293

MgCl

magnesium monochloride

mgcl

294

MgCl^-

magnesium monochloride anion

mgcl-

295

MgCl⁺

magnesium monochloride cation

mgcl+

296

CaCl

calcium monochloride

cacl

297

ZnF^-

Zinc monofluoride anion

znf-

298

ZnF⁺

Zinc monofluoride cation

znf+

299

ZnCl

Zinc monochloride

zncl

300

BeCl^-

beryllium monochloride anion

becl-

301

BeCl⁺

beryllium monochloride cation

becl+

302

BF^-

Boron monofluoride anion

bf-

303

BF⁺

Boron monofluoride cation

bf+

304

AlF^-

Aluminum monofluoride anion

alf-

305

AlF⁺

Aluminum monofluoride cation

alf+

306

BCl

boron monochloride

bcl

307

BCl^-

boron monochloride anion

bcl-

308

BCl⁺

boron monochloride cation

bcl+

309

AlCl^-

aluminum monochloride anion

alcl-

310

AlCl⁺

aluminum monochloride cation

alcl+

311

BBr

Boron monobromide

bbr

312

CF^-

carbon monofluoride anion

cf-

313

CF⁺

carbon monofluoride cation

cf+

314

CCl

carbon monochloride

ccl

315

CCl^-

carbon monochloride anion

ccl-

316

CCl⁺

carbon monochloride cation

ccl+

317

SiCl^-

silicon monochloride anion

sicl-

318

SiCl⁺

silicon monochloride cation

sicl+

319

nitrogen fluoride

320

NF^-

nitrogen monofluorine anion

nf-

321

NF⁺

nitrogen monofluoirde cation

nf+

322

NCl^-

nitrogen monochloride anion

ncl-

323

NCl⁺

nitrogen monochloride cation

ncl+

324

phosphorus monofluoride

325

PF^-

phosphorus monofluoride anion

pf-

326

PF⁺

phosphorus monofluoride cation

pf+

327

PCl

phosphorus chloride

pcl

328

PCl^-

phosphorus monochloride anion

pcl-

329

PCl⁺

phosphorus monochloride cation

pcl+

330

SbF

Antimony monofluoride

sbf

331

SbCl

Antimony monochloride

sbcl

332

FO^-

flourine oxide anion

fo-

333

FO⁺

fluorine monoxide cation

fo+

334

ClO^-

chlorine monoxide anion

clo-

335

SF^-

sulfur monofluoride anion

sf-

336

SCl^-

sulfur monochloride anion

scl-

337

BrO^-

Bromine monoxide anion

bro-

338

ClF^-

clorine monofluoride anion

clf-

339

BrF^-

bromine fluoride anion

brf-

340

BrF⁺

bromine fluoride cation

brf+

341

BrCl^-

bromine chloride anion

brcl-

342

BrCl⁺

bromine chloride cation

brcl+

343

Iodine monofluoride

344

ICl

Iodine monochloride

icl

345

IBr

Iodine monobromide

ibr

346

I₂

Iodine diatomic

347

HCCl

Chloromethylene

hccl

348

CHBr

bromomethylene

chbr

349

DOCl

Hypochlorous acid-d

docl

350

FHF

Hydrogen difluoride

fhf

351

FHF^-

Hydrogen difluoride anion

fhf-

352

NH₂F

monofluoroamine

nh2f

353

H₂F₂

Hydrogen fluoride dimer

h2f2

354

CD₃Cl

methyl chloride d3

cd3cl

355

CH₃I

methyl iodide

ch3i

356

Ne₂

Neon diatomic

ne2

357

C₃⁺

carbon trimer cation

c3+

358

C₃H₃

Propargyl radical

propargyl

359

C₃H₃^-

Propargyl anion

c3h3-

360

C₃H₃⁺

cyclopropenyl cation

cpr+

361

C₃H₃⁺

Propargyl cation

c3h3+

362

C₃H₅⁺

Allyl cation

allyl+

363

Zn(CH₃)₂

dimethyl zinc

dmz

364

SiH₂(CH₃)₂

dimethylsilane

dms

365

CuCN

Copper cyanide

cucn

366

CN₂

3H-Diazirin-3-ylidene

cn2

367

N₃^-

azide anion

n3-

368

HCNN

diazomethyl radical

hcnn

369

CH₂N₂

diazirine

ch2n2

370

CH₂NN

diazomethane

ch2nn

371

CH₃CN⁺

Acetonitrile cation

ch3cn+

372

CH₃NC

methyl isocyanide

ch3nc

373

NHCHNH₂

aminomethanimine

cn2h4

374

C₂H₅N

Aziridine

c2h5n

375

CH₂CHNH₂

aminoethene

376

CH₂NCH₃

N-methylmethanimine

nmm

377

CH₃CHNH

ethanimine

378

NH₂BHNH₂

diaminoborane

nh2bhnh2

379

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

380

CH₃NHCH₃

Dimethylamine

ch3nhch3

381

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

382

CNO^-

fulminate

cno-

383

NCO^-

cyanate

nco-

384

SCN

thiocyanato radical

scn

385

SCN^-

thiocyanide anion

scn-

386

BO₂

Boron dioxide

bo2

387

BO₂^-

Boron dioxide anion

bo2-

388

BO₂⁺

Boron dioxide cation

bo2+

389

N₂O⁺

Nitrous oxide cation

n2o+

390

NNS

Nitrogen sulfide

nns

391

PPO

Phosphorus oxide phosphide

ppo

392

CO₂^-

Carbon dioxide anion

co2-

393

OCS⁺

Carbonyl sulfide cation

cos+

394

SiO₂

silicon dioxide

sio2

395

CS₂⁺

Carbon disulfide cation

cs2+

396

GeS₂

Germanium disulfide

ges2

397

NO₂^-

Nitrogen dioxide anion

no2-

398

PO₂

Phosphorus dioxide

po2

399

PO₂^-

Phosphorus dioxide anion

po2-

400

PO₂⁺

Phosphorus dioxide cation

po2+

401

O₃^-

Ozone anion

o3-

402

O₃⁺

Ozone cation

o3+

403

SO₂^-

Sulfur dioxide anion

so2-

404

SO₂⁺

Sulfur dioxide cation

so2+

405

CS₂H⁺

Carbon disulfide, protonated

cs2h+

406

HNCO

Isocyanic acid

hnco

407

HOCN

cyanic acid

hocn

408

HCO₂^-

formate anion

hco2-

409

HNNO

nitrosoazane

hnno

410

HOCO⁺

Hydrocarboxyl cation

hoco+

411

HNO₂

Nitrous acid

hno2

412

HNO₂⁺

nitrous acid cation

hno2+

413

CH₂CO⁺

Ketene cation

ch2co+

414

HCCOH

ethynol

hccoh

415

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

416

CH₂O₂

Dioxirane

diox

417

H₂O₃

Hydrogen trioxide

h2o3

418

NaOCH₃

Sodium methoxide

naoch3

419

CH₂CHO

Vinyloxy radical

ch2cho

420

CH₃CO

Acetyl radical

ch3co

421

CH₃CO^-

Acetyl anion

ch3co-

422

CH₃CO⁺

acetyl cation

ch3co+

423

CH₂OOH

CH2OOH radical

ch2ooh

424

CH₃OO

methylperoxy radical

ch3oo

425

CH₃OO^-

methylperoxy anion

ch3oo-

426

CH₃OO⁺

methylperoxy cation

ch3oo+

427

CH₂CHOH

ethenol

ch2choh

428

H₂CONH₂⁺

protonated formamide

h2conh2+

429

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

430

CH₂(OH)₂

methanediol

ch2o2h2

431

CH₃OOH

Methyl peroxide

ch3ooh

432

H₂OH₂CO

water formaldehyde dimer

h2oh2co

433

CH₃OHH₂O

methanol water dimer

ch3ohh2o

434

H₂OCH₃OH

water methanol dimer

h2och3oh

435

ZnF₂

Zinc difluoride

znf2

436

FCN

Cyanogen fluoride

fcn

437

ClCN

chlorocyanogen

clcn

438

BeF₂

Beryllium fluoride

bef2

439

MgF₂

Magnesium fluoride

mgf2

440

BeCl₂

Beryllium chloride

becl2

441

MgCl₂

Magnesium dichloride

mgcl2

442

CaCl₂

Calcium Chloride

cacl2

443

ZnCl₂

Zinc dichloride

zncl2

444

CaF₂

Calcium difluoride

caf2

445

BrNO

Nitrosyl bromide

brno

446

CF₂^-

Difluoromethylene anion

cf2-

447

CF₂⁺

Difluoromethylene cation

cf2+

448

CCl₂

dichloromethylene

ccl2

449

CCl₂^-

dichloromethylene anion

ccl2-

450

CCl₂⁺

dichloromethylene cation

ccl2+

451

SiCl₂

Dichlorosilylene

sicl2

452

GeF₂

Germanium difluoride

gef2

453

FOO

Dioxygen monofluoride radical

foo

454

ClOO

chloroperoxy radical

cloo

455

ClOO⁺

chloroperoxy cation

cloo+

456

OClO⁺

Chlorine dioxide cation

oclo+

457

ClS₂

Sulfur chloride

cls2

458

NF₂

Difluoroamino radical

nf2

459

NF₂⁺

Difluoroamino cation

nf2+

460

F₂O

Difluorine monoxide

f2o

461

SF₂⁺

sulfur difluoride cation

sf2+

462

Cl₂O

Dichlorine monoxide

cl2o

463

SCl₂

Sulfur dichloride

scl2

464

BrOCl

Bromine hypochlorite

brocl

465

BrOBr

Bromine oxide

brobr

466

F₃^-

trifluoride anion

f3-

467

Cl₃^-

trichloride anion

cl3-

468

HCCF⁺

fluoroacetylene cation

hccf+

469

HFCO

formyl fluoride

hfco

470

COHCl

Formyl chloride

cohcl

471

COHBr

Formyl bromide

cohbr

472

BHF₂

Difluoroborane

bhf2

473

BHCl₂

Borane, dichloro-

bhcl2

474

HOClO

Chlorous acid

hoclo

475

CH₂FCl

fluorochloromethane

ch2fcl

476

CH₂CHF⁺

fluoroethene cation

ch2chf+

477

C₂H₃Cl

Ethene, chloro-

ch2chcl

478

C₂H₃Br

vinyl bromide

c2h3br

479

CH₃OCl

methyl hypochlorite

ch3ocl

480

C₂H₅F

fluoroethane

c2h5f

481

CH₃CH₂Cl

Ethyl chloride

c2h5cl

482

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

483

KrF₂

Krypton difluoride

krf2

484

C₄⁺

Carbon tetramer cation

c4+

485

C₂H₃CCH

1-Buten-3-yne

c2h3cch

486

C₄H₄

cyclobutadiene

cbd

487

H₂CCCCH₂

Butatriene

h2cccch2

488

C₄H₆

Cyclobutene

c822355

489

C₄H₆

Methylenecyclopropane

c6142730

490

CH₂CCHCH₃

1,2-Butadiene

butad12

491

CH₂CHCHCH₂

1,3-Butadiene

c106990

492

CH₃CCCH₃

2-Butyne

c503173

493

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

494

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

495

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

496

B(CH₃)₃

trimethylborane

bme3

497

Al(CH₃)₃

trimethyl aluminum

tma

498

C(CH₃)₃

Tert-butyl radical

tbutyl

499

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

500

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

501

CH₃CH(CH₃)CH₃

Isobutane

isobutane

502

SiH(CH₃)₃

trimethylsilane

trimsi

503

C₂N₂⁺

Cyanogen cation

c2n2+

504

P₄

Phosphorus tetramer

505

HCCCN

Cyanoacetylene

hcccn

506

C₃H₃N

acrylonitrile

ch2chcn

507

CH₅N₃

Guanidine

guanidine

508

CH₆N₃⁺

guanidinium

ch6n3+

509

C₃H₇N

Cyclopropylamine

cpram

510

C₃H₇N

Azetidine

azet

511

C₂H₈N₂

Ethylenediamine

ethdiam

512

CH₃NHNHCH₃

dimethyl hydrazine

dmh

513

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

514

N(CH₃)₃

Trimethylamine

trimeam

515

As(CH₃)₃

trimethyl arsine

tmas

516

Li₂O₂

dilithium dioxide

li2o2

517

B₂O₂

Diboron dioxide

b2o2

518

CO₃^--

carbonate

co3--

519

NO₃

Nitrogen trioxide

no3

520

NO₃⁺

nitrogen trioxide cation

no3+

521

SO₃^-

Sulfur trioxide anion

so3-

522

SO₃⁺

Sulfur trioxide cation

so3+

523

SeO₃

selenium trioxide

seo3

524

HCO₃^-

bicarbonate anion

hco3-

525

C₂H₂CO

cyclopropenone

c2h2co

526

HCCCHO

2-propynal

hcccho

527

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

528

H₂CO₃

Carbonic acid

h2co3

529

H₂CS₃

thiocarbonic acid

h2cs3

530

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

531

CH₃COO^-

acetate anion

ch3coo-

532

CH₃ONO

Methyl nitrite

ch3ono

533

H₃BO₃

Boric acid

h3bo3

534

H₃CO₃⁺

carbonic acid, protonated

h3co3+

535

C₃H₄O

2-Propyn-1-ol

c107197

536

C₃H₄O

allenol

c9000071

537

C₃H₄O

Cyclopropanone

cpone

538

C₃H₄O

Methylketene

c6004440

539

NH₂CONH₂⁺

Urea cation

urea+

540

NH₂CSNH₂

Thiourea

thiourea

541

C₂H₄O₂

1,3-dioxetane

c2h4o2

542

CH₃COOH

Acetic acid

ch3cooh

543

CH₃OCHO

methyl formate

ch3ocho

544

CHOCH₂OH

hydroxy acetaldehyde

haa

545

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

546

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

547

HCOOHH₂O

Formic acid water dimer

hcoohh2o

548

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

549

CH₃CONH₂

Acetamide

acetamide

550

C₃H₆O

Propylene oxide

prox

551

C₃H₆S

Thietane

thietane

552

C₃H₆S

Thiirane, methyl-

methiirane

553

CH₃CSCH₃

Thioacetone

ch3csch3

554

C₂H₆O₂

1,2-Ethanediol

ethdiol

555

CH₃OOCH₃

dimethylperoxide

dmp

556

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

557

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

558

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

559

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

560

C₃H₇SH

1-Propanethiol

prsh

561

CH₃CHSHCH₃

2-Propanethiol

isoprsh

562

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

563

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

564

Na₂F₂

Sodium Fluoride Dimer

na2f2

565

Na₂Cl₂

Disodium dichloride

na2cl2

566

C₂F₂

difluoroacetylene

c2f2

567

C₂Cl₂

dichloroacetylene

c2cl2

568

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

569

ClNO₂

Nitryl chloride

clno2

570

BrONO

Bromine nitrite

brono

571

N₂F₂

(Z)-Difluorodiazene

n2f2_z

572

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

573

COFCl

Carbonic chloride fluoride

cofcl

574

CCl₂O

Phosgene

cl2co

575

Cl₂CS

Thiophosgene

cl2cs

576

COBr₂

Carbonic dibromide

cobr2

577

BF₃

Borane, trifluoro-

bf3

578

BF₃^-

Borane, trifluoro- anion

bf3-

579

AlF₃

Aluminum trifluoride

alf3

580

AlF₂Cl

Aluminum chloride difluoride

alclf2

581

AlFCl₂

Aluminum dichloride fluoride

alcl2f

582

AlCl₃

Aluminum trichloride

alcl3

583

BBr₃

Boron tribromide

bbr3

584

AlBr₃

Aluminum Bromide

albr3

585

ClO₃

Chlorine trioxide

clo3

586

ClO₃^-

chlorate anion

clo3-

587

BrO₃^-

Bromate anion

bro3-

588

CF₃

Trifluoromethyl radical

cf3

589

CCl₃

Trichloromethyl radical

ccl3

590

CCl₃^-

Trichloromethyl anion

ccl3-

591

CCl₃⁺

Trichloromethyl cation

ccl3+

592

SiCl₃

trichlorosilyl radical

sicl3

593

SiCl₃⁺

trichlorosilyl cation

sicl3+

594

FOOF

Perfluoroperoxide

foof

595

F₂SO

Thionyl Fluoride

f2so

596

FSSF

Difluorodisulfane

fssf

597

S₂F₂

Thio-thionyl fluoride

s2f2

598

SOCl₂

thionyl chloride

socl2

599

SeOCl₂

selenium oxychloride

seocl2

600

NF₃^-

Nitrogen trifluoride anion

nf3-

601

NF₃⁺

Nitrogen trifluoride cation

nf3+

602

PF₃

Phosphorus trifluoride

pf3

603

AsF₃

Arsenic trifluoride

asf3

604

PCl₃

Phosphorus trichloride

pcl3

605

PBr₃

Phosphorus tribromide

pbr3

606

AsBr₃

Arsenic tribromide

asbr3

607

ClSSCl

Disulfur dichloride

s2cl2

608

BrF₃

Bromine trifluoride

brf3

609

CHF₂Cl

difluorochloromethane

chf2cl

610

CHFCl₂

fluorodichloromethane

chfcl2

611

CDCl₃

trichloromethane-d

cdcl3

612

SiHCl₃

Trichlorosilane

sihcl3

613

CHCl₂I

dichloroiodomethane

chcl2i

614

CHClBr₂

Methane, dibromochloro-

chclbr2

615

CHBr₃

bromoform

chbr3

616

CHI₃

Iodoform

chi3

617

C₂H₂F₂

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

c2h2f2e

618

C₂H₂F₂

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

c2h2f2z

619

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

620

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

621

CHClCHCl

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

chclchcle

622

CHClCHCl

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

chclchclz

623

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

624

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

625

CH₃COF

Acetyl fluoride

ch3cof

626

CH₃COCl

Acetyl Chloride

ch3cocl

627

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

628

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

629

CH₂CFCH₃

2-fluoropropene

2fpro

630

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

631

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

632

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

633

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

634

CH₃CH₂CH₂Br

n-propyl bromide

prbr

635

CH₃CHBrCH₃

i-propyl bromide

iprbr

636

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

637

C₅H₅

cyclopentadienyl radical

c5h5

638

C₅H₅^-

cylopentadienyl anion

c5h5-

639

C₅H₆

1,3-Cyclopentadiene

c542927

640

C₅H₆

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

c78808

641

C₅H₆

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

c2004695

642

C₅H₆

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

c1574409

643

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

644

C₅H₆

Cyclopropylacetylene

c6746947

645

C₅H₇

1,3-pentadienyl radical

pdyl

646

C₅H₇

cyclopentenyl radical

cpyl

647

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

648

C₅H₈

1,2-Pentadiene

c591957

649

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

650

C₅H₈

1,3-Pentadiene, (E)-

c2004708

651

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

652

C₅H₈

1,4-Pentadiene

c591935

653

C₅H₈

1-pentyne

a1pentyne

654

C₅H₈

2,3-Pentadiene

c591968

655

C₅H₈

Cyclobutane, methylene-

c1120565

656

C₅H₈

Cyclopentene

c142290

657

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

658

C₅H₁₀

1-Butene, 2-methyl-

c563462

659

C₅H₁₀

2-Butene, 2-methyl-

c513359

660

C₅H₁₀

2-Pentene, (E)-

c646048

661

C₅H₁₀

2-Pentene, (Z)-

c627203

662

C₅H₁₀

Cyclopentane

c287923

663

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

664

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

665

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

666

C₅H₁₂

Butane, 2-methyl-

buta2

667

C₅H₁₂

Pentane

pentane

668

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

669

Si(CH₃)₄

tetramethylsilane

tms

670

N₂O₃

Dinitrogen trioxide

n2o3

671

C₃H₂N₂

Malononitrile

c3h2n2

672

C₂H₃N₃

1H-1,2,4-Triazole

c288880

673

C₃H₄N₂

1H-Pyrazole

1hpyraz

674

C₄H₅N

(E)-2-Butenenitrile

c627269

675

C₄H₅N

(Z)-2-Butenenitrile

c1190767

676

C₄H₅N

2H-pyrrole

pyrrole2

677

C₄H₅N

3H-pyrrole

pyrrole3

678

C₄H₅N

Cyclopropanecarbonitrile

c5500210

679

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

680

C₃H₆N₂

3-Aminopropionitrile

c151188

681

C₅H₈

Bicyclo[2.1.0]pentane

c185944

682

C₅H₈

Spiropentane

c157404

683

C₄H₉N

Cyclobutylamine

cbam

684

C₄H₉N

Pyrrolidine

pyrrolidine

685

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

686

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

687

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

688

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

689

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

690

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

691

C₃O₂⁺

Carbon suboxide cation

c3o2+

692

CaCO₃

Calcium Carbonate

caco3

693

ONONO

Nitrosyl nitrite

onono

694

PO₄^---

phosphate

po4---

695

SO₄^--

sulfate

so4--

696

HOONO₂

peroxy nitric acid

hoono2

697

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

698

C₃H₂O₂

Propiolic acid

c3h2o2

699

CHOCOOH

oxo acetic acid

oaa

700

H₂SO₄

Sulfuric acid

h2so4

701

H₂SeO₄

Selenic acid

h2seo4

702

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

703

CH₃NO₃

Methyl nitrate

ch3no3

704

H₃PO₄

Phosphoric Acid

h3po4

705

C₄H₄O⁺

Furan cation

furan+

706

C₄H₄S

Thiophene

furans

707

C₃H₄O₂

β–Propiolactone

beta

708

C₃H₄O₂

2-Propenoic acid

propenoic2

709

C₃H₄O₂

Methyl glyoxal

megly

710

C₃H₄O₂

propanedial

711

C₃H₄O₂

propenalol

712

HOCHCCHOH

allenediol

aldiol

713

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

714

C₂H₄O₃

trioxolane124

triox

715

HOCH₂COOH

Hydroxyacetic acid

hac

716

CH₂CHCONH₂

Acrylamide

c79061

717

CH₅N₃S

Hydrazinecarbothioamide

c79196

718

H₂NCH₂COOH

Glycine

glycine

719

C₄H₆O

cis-2-butenal

butenal2c

720

C₄H₆O

Cyclobutanone

cbutone

721

C₄H₆O

Furan, 2,3-dihydro-

furan23h

722

C₄H₆O

Furan, 2,5-dihydro-

furan25h

723

CH₂CHOCHCH₂

Vinyl ether

vinylether

724

CHOCHCHCH₃

2-Butenal

butenal2

725

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

726

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

727

C₂H₆N₂O

Urea, methyl-

c598505

728

C₃H₆O₂

1,3-Dioxolane

dioxolane

729

CH₃COOCH₃

methyl acetate

aame

730

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

731

C₃H₇NO

dimethylformamide

dmf

732

C₃H₇NO

Propanamide

propanam

733

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

734

C₄H₈O

Cyclobutanol

c2919235

735

C₄H₈O

Furan, tetrahydro-

thf

736

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

737

CH₃COCH₂CH₃

2-Butanone

buta2one

738

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

739

CHOCH₂CH₂CH₃

Butanal

butanal

740

C₃H₈O₂

1,3-Propanediol

c504632

741

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

742

C₃H₈O₂

Methane, dimethoxy-

c109875

743

C₃H₈O₂

Propylene glycol

c57556

744

C₃H₈S₂

1,3-Propanedithiol

c109808

745

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

746

C₄H₁₀O

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

butanol2

747

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

748

C₄H₁₀O

Propane, 2-methoxy-

c598538

749

C₄H₁₀O⁺

1-Butanol cation

butanol1+

750

C₂H₅SC₂H₅

Diethyl sulfide

etset

751

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

752

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

753

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

754

FNO₃

Fluorine nitrate

fno3

755

ClONO₂

Chlorine nitrate

clono2

756

TiCl₄

Titanium tetrachloride

ticl4

757

ClO₄^-

perchlorate anion

clo4-

758

BF₄^-

tetrafluoroboron anion

bf4-

759

ClFO₃

Perchloryl fluoride

clfo3

760

SO₂F₂

Sulfuryl fluoride

so2f2

761

SO₂Cl₂

Sulfuryl chloride

so2cl2

762

F₃NO

Nitrogen trifluoride oxide

f3no

763

F₃PO

Phosphoryl fluoride

pf3o

764

Cl₃PO

Phosphoryl chloride

pcl3o

765

CF₄

Carbon tetrafluoride

cf4

766

SiF₄

Silicon tetrafluoride

sif4

767

CFCl₃

Trichloromonofluoromethane

cfcl3

768

CCl₄⁺

Carbon tetrachloride cation

ccl4+

769

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

770

SiCl₄

Silane, tetrachloro-

sicl4

771

CF₃I

trifluoroiodomethane

cf3i

772

CBrCl₃

Methane, bromotrichloro-

cbrcl3

773

GeCl₄

Germanium Tetrachloride

gecl4

774

CBr₃I

tribromoiododmethane

cbr3i

775

C₂HF₃

Trifluoroethylene

c2hf3

776

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

777

CHClCCl₂

Trichloroethylene

chclccl2

778

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

779

HClO₄

perchloric acid

hclo4

780

HSO₃F

Fluorosulfonic acid

hso3f

781

CF₃OH

trifluoromethanol

cf3oh

782

CHClCCHCl

1,3-dichloroallene

chclcchcl

783

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

784

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

785

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

786

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

787

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

788

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

789

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

790

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

791

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

792

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

793

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

794

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

795

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

796

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

797

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

798

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

799

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

800

CH₃CClCHCH₃

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

bute2cl2e

801

CH₃CClCHCH₃

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

bute2cl2z

802

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

803

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

804

C₄H₉F

1-fluorobutane

butaf1

805

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

806

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

807

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

808

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

809

C₆H₄

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

c6h4e

810

C₆H₄

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

c6h4z

811

C₆H₄

Benzyne

benzyne

812

C₆H₅

phenyl

813

C₆H₅^-

phenyl anion

phenyl-

814

C₆H₆

2,4-Hexadiyne

hexadiyne

815

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

816

C₆H₆⁺

Benzene cation

c6h6+

817

C₆H₈

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

c821078

818

C₆H₈

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

hexatri135

819

C₆H₈

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

hetr234c

820

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

821

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

822

C₆H₈

3-Methylenecyclopentene

c930267

823

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

824

C₆H₈

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

c30830207

825

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

826

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

827

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

828

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

829

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

830

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

831

C₆H₁₀

1-Hexyne

hexyne1

832

C₆H₁₀

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

hexdi24ee

833

C₆H₁₀

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

hexdi24ez

834

C₆H₁₀

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

hexdi24zz

835

C₆H₁₀

2-Hexyne

c764352

836

C₆H₁₀

cyclohexene

837

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

838

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

839

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

840

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

841

C₆H₁₂

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

dmcb12t

842

C₆H₁₂

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

dmcb13t

843

C₆H₁₂

(E)-2-Hexene

e2hexene

844

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

845

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

846

C₆H₁₂

(Z)-hex-2-ene

z2hexene

847

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

848

C₆H₁₂

3-methylenepentane

c760214

849

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

850

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

851

C₆H₁₂

Cyclohexane

cyclohexane

852

C₆H₁₂

Cyclopentane, methyl-

c96377

853

C₆H₁₂

Ethylcyclobutane

c4806615

854

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

855

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

856

C₆H₁₄

Hexane

hexane

857

C₆H₁₄

Pentane, 2-methyl-

penta2

858

C₆H₁₄

Pentane, 3-methyl-

penta3

859

C₄N₂

2-Butynedinitrile

c4n2

860

C₂H₂N₄

sym-tetrazine

ttz

861

C₃H₃N₃

1,3,5-Triazine

triazine135

862

CH₃N₅

5-Aminotetrazole

c4418615

863

C₄H₄N₂

1,3-Diazine

diazine13

864

C₄H₄N₂

Pyrazine

pyrazine

865

C₄H₄N₂

Pyridazine

pyridazine

866

C₄H₄N₂

Succinonitrile

c110612

867

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

868

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

869

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

870

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

871

C₅H₅N

E-2,4-pentadienenitrile

bdcn

872

C₅H₅N

Pyridine

pyridine

873

B₃N₃H₆

borazine

874

C₆H₆

Fulvene

fulvene

875

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

876

C₅H₇N

(E)-2-Pentenenitrile

c26294984

877

C₅H₇N

(E)-3-Pentenenitrile

c16529661

878

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

879

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

880

C₅H₇N

Cyclobutanecarbonitrile

c4426113

881

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

882

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

883

C₅H₉N

Pentanenitrile

c110598

884

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

885

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

886

C₅H₁₁N

Cyclopentanamine

cypentam

887

C₅H₁₁N

Piperidine

piper

888

C₄H₁₂N₂

1,2-Butanediamine

c4426486

889

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

890

Li₂CO₃

Lithium Carbonate

li2co3

891

Na₂CO₃

Sodium Carbonate

na2co3

892

C₂O₄^--

oxalate anion

c2o4

893

N₂O₄

Dinitrogen tetroxide

n2o4

894

C₂H₃NO₃

Oxamic acid

oxamic

895

C₄H₄O₂

2(5H)-Furanone

furanone

896

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

897

C₂H₄N₂O₂

Oxalamide

oxalamide

898

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

899

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

900

C₄H₅NO

3-Methylisoxazole

isox3m

901

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

902

C₄H₅NS

4-Methylthiazole

c693958

903

C₅H₆O

2-methylfuran

furan2m

904

C₅H₆O

3-Methylfuran

furan3m

905

C₅H₆S

Thiophene, 2-methyl-

c554143

906

C₅H₆S

Thiophene, 3-methyl-

c616444

907

C₄H₆O₂

2,3-Butanedione

c431038

908

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

909

C₄H₆O₂

Crotonic Acid

crot

910

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

911

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

912

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

913

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

914

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

915

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

916

C₄H₆OS

Vinyl sulfoxide

c1115157

917

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

918

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

919

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

920

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

921

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

922

C₄H₇NO

2-Pyrrolidinone

c616455

923

C₄H₇NO

Ethoxyacetonitrile

etoaccn

924

C₄H₇NO

Methacrylamide

c79390

925

C₄H₇NO

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

c1120645

926

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

927

C₃H₇ONO

Propyl nitrite

prono

928

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

929

CH₃CH(NH₂)COOH

Alanine

alanine

930

CH₃NHCH₂COOH

Sarcosine

sarcosine

931

NH₂CH₂CH₂COOH

β–alanine

betaalanine

932

NH₂COOC₂H₅

Urethane

urethane

933

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

934

C₅H₈O

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

c1487156

935

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

936

NH₂CONHC₂H₅

Urea, ethyl-

c625525

937

C₄H₈O₂

1,3-Dioxane

dioxan13

938

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

939

C₄H₈O₂

1,4-Dioxane

dioxan14

940

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

941

C₄H₈OS

s-Ethyl thioacetate

c625605

942

C₃H₈O₃

1,2,3-Propanetriol

glycerin

943

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

944

C₄H₉NO

Butanamide

c541355

945

C₄H₉NO

Propanamide, 2-methyl-

c563837

946

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

947

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

948

C₅H₁₀O

2-Pentanone

mpk

949

C₅H₁₀O

Cyclopentanol

c96413

950

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

951

C₅H₁₀O

Pentanal

pal

952

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

953

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

954

C₅H₁₀S

Cyclopentanethiol

c1679078

955

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

956

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

957

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

958

C₄H₁₀O₂

1,3-Butanediol

budiol13

959

C₄H₁₀O₂

1,4-Butanediol

budiol14

960

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

961

C₄H₁₀OS

Diethyl sulfoxide

c70291

962

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

963

C₄H₁₁NO

Diethylhydroxylamine

c3710847

964

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

965

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

966

C₅H₁₂O

1-Pentanol

pentanol1

967

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

968

C₅H₁₂O

2-Pentanol

peol2

969

C₅H₁₂O

3-Pentanol

pentan3ol

970

C₅H₁₂O

Butane, 1-methoxy-

meobu

971

C₅H₁₂O

Propane, 1-ethoxy-

proet

972

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

973

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

974

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

975

C₅H₁₂S

1-Pentanethiol

c110667

976

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

977

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

978

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

979

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

980

C₅H₁₂S

Ethyl propyl sulfide

c4110503

981

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

982

C₅H₁₂S

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

c6163640

983

CF₃CN

Acetonitrile, trifluoro-

cf3cn

984

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

985

B₂F₄

Diboron tetrafluoride

b2f4

986

C₂F₄

Tetrafluoroethylene

c2f4

987

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

988

C₂FCl₃

fluorotrichloroethene

c2fcl3

989

C₂Cl₄

Tetrachloroethylene

c2cl4

990

AsF₅

Arsenic pentafluoride

asf5

991

PCl₅

Phosphorus pentachloride

pcl5

992

SbCl₅

Antimony pentachloride

sbcl5

993

BrF₅

bromine pentafluoride

brf5

994

ClF₅

chlorinepentafluoride

clf5

995

CF₃CHO

trifluoroacetaldehyde

cf3cho

996

CCl₃CHO

trichloroacetaldehyde

ccl3cho

997

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

998

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

999

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1000

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1001

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1002

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1003

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1004

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1005

C₄H₈Cl₂

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

c2211678

1006

C₄H₈Cl₂

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

c4028562

1007

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1008

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1009

C₆H₅CH₂

benzyl radical

benzyl

1010

C₆H₅CH₃

toluene

1011

C₇H₈

cycloheptatriene

cht

1012

C₇H₈

Norbornadiene

norbor

1013

C₇H₈

Quadricyclane

qucy

1014

C₇H₁₂

Norbornane

nor

1015

C₇H₁₄

cycloheptane

c7h14

1016

C₇H₁₆

2-methylhexane

2mhex

1017

C₇H₁₆

3-methylhexane

hex3m

1018

C₇H₁₆

heptane

1019

C₆H₇N

2-Methylpyridine

1020

C₆H₅NH₂

aniline

1021

C₆H₁₃N

2-Methylpiperidine

pip2m

1022

C₆H₁₃N

cyclohexanamine

cham

1023

C₆H₁₅N

triethylamine

tea

1024

N₂O₅

Dinitrogen pentoxide

n2o5

1025

C₄H₂O₃

Maleic Anhydride

malan

1026

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1027

C₆H₅O

phenoxy radical

phenoxy

1028

C₅H₅NO

2(1H)-Pyridinone

c72762006

1029

C₅H₅NO

2(3H)-Pyridinone

c9000048

1030

C₅H₅NO

2(5H)-Pyridinone

c9000037

1031

C₅H₅NO

2-Pyridinol

c109104

1032

C₅H₅NO

3(2H)-Pyridinone

c9000004

1033

C₅H₅NO

3(4H)-Pyridinone

c9000026

1034

C₅H₅NO

3(6H)-Pyridinone

c9000015

1035

C₅H₅NO

3-Pyridinol

c109002

1036

C₅H₅NO

4(1H)-Pryidinone

c9000060

1037

C₅H₅NO

4(3H)-Pryidinone

c9000059

1038

C₅H₅NO

4-Pyridinol

c626642

1039

C₆H₅OH

phenol

1040

C₆H₆O

2,4-Cyclohexadienone

c24599573

1041

C₆H₅SH

Benzenethiol

phsh

1042

C₄H₈O₂S

Sulfolane

sulfolane

1043

CH(C₂H₃)₃

trivinyl methane

tvm

1044

C₆H₁₀O

cyclohexanone

chexo

1045

C₆H₁₂O

hexanal

c6h12o

1046

C₃H₇OC₃H₇

di-n-propyl ether

propr

1047

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1048

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1049

CF₃CHCl₂

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

cf3chcl2

1050

CHCl₂CClF₂

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

chcl2cclf2

1051

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1052

C₆H₅F

Fluorobenzene

bzf

1053

C₆H₅Cl

chlorobenzene

bzcl

1054

C₆H₅Br

bromobenzene

bzbr

1055

C₆H₅CCH

phenylacetylene

phac

1056

C₈H₆

benzocyclobutadiene

bcbd

1057

C₈H₆

Pentalene

pentalene

1058

C₆H₅CHCH₂

Styrene

styrene

1059

C₈H₈

cyclooctatetraene

cot

1060

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1061

CH₃C₆H₄CH₃

meta-xylene

mxylene

1062

CH₃C₆H₄CH₃

paraxylene

pxylene

1063

C₈H₁₈

Octane

c8h18

1064

C₆H₅CN

phenyl cyanide

phcn

1065

C₄O₄^--

squarate dianion

c4o4--

1066

S₈

Octasulfur

1067

C₆H₄O₂

parabenzoquinone

pbq

1068

C₄H₄N₂O₂

Uracil

uracil

1069

C₆H₅OCH₃

Anisole

anisole

1070

C₆H₁₂O₂

Methyl pivalate

c598981

1071

C₆H₁₂O₂

Hexanoic acid

hexa

1072

C₄F₄

tetrafluorcyclobutadiene

c4f4

1073

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1074

CF₂ClCF₂Cl

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

cf2clcf2cl

1075

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1076

CF₂ClCFCl₂

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

cf2clcfcl2

1077

CF₃CCl₃

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

cf3ccl3

1078

C₂F₆

hexafluoroethane

c2f6

1079

IF₇

Iodine heptafluoride

if7

1080

C₆H₄F₂

metadifluorobenzene

mdfb

1081

C₆H₄F₂

orthodifluorobenzene

odfb

1082

C₉H₈

Indene

indene

1083

C₉H₈

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

snt

1084

C₉H₁₂

n-propyl benzene

prbz

1085

C₅H₄N₄

purine

1086

C₈H₇N

Indole

indole

1087

C₆H₅NO₂

Nitrobenzene

c6h5no2

1088

C₆H₅COOH

benzoic acid

benzo

1089

CH₃COC₆H₅

acetophenone

acph

1090

C₃Cl₃N₃

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

c3cl3n3

1091

C₁₀H₁₆

adamantane

1092

C₆N₄

Tetracyanoethylene

tcne

1093

C₄F₆

perfluorobutadiene

c4f6

1094

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1095

C₃F₈

perfluoropropane

c3f8

1096

Fe(CO)₅

Iron pentacarbonyl

ipc

1097

Fe(C₅H₅)₂

ferrocene

fecp2

1098

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1099

C₁₂H₈

Acenaphthylene

acenaph

1100

C₁₂H₁₀

biphenyl

1101

C₁₂H₁₀

Heptalene

heptalene

1102

C₆F₆

hexafluorobenzene

c6f6

1103

C₁₄H₁₀

Anthracene

anth

1104

C₁₄H₁₀

Phenanthrene

phenanthrene

1105

C₁₆H₁₀

Pyrene

pyrene

1106

C₁₈H₁₂

Tetracene

tetracene

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