CCCBDB List of Species with completed calculations

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List of which calculations are completed at ROMP2 /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 anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He⁺	Helium atom cation	²S	K_h
6	HeH⁺	Helium hydride cation	¹Σ	C_∞v
7	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
8	Li	Lithium atom	²S	K_h
9	Li⁺	Lithium atom cation	¹S	K_h
10	Na	Sodium atom	²S	K_h
11	Na^-	Sodium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	K^-	Potassium atom anion	¹S	K_h
14	K⁺	Potassium atom cation	¹S	K_h
15	Cu⁺	Copper atom cation	¹S	K_h
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	NaH⁺	sodium hydride cation	²Σ	C_∞v
18	KH	Potassium hydride	¹Σ	C_∞v
19	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg^-	Magnesium atom anion	²P	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	Ca^-	Calcium atom anion	²D	K_h
24	Ca⁺	Calcium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	TiH	Titanium monohydride	⁴Φ	C_∞v
28	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
29	BeH₂⁺	Beryllium dihydride cation
30	B	Boron atom	²P	K_h
31	B⁺	Boron atom cation	¹S	K_h
32	Al	Aluminum atom	²P	K_h
33	Al^-	Aluminum atom anion	³P	K_h
34	Al⁺	Aluminum atom cation	¹S	K_h
35	Sc	Scandium atom	²D	K_h
36	Ga	Gallium atom	²P
37	Ga⁺	Gallium atom cation	¹S
38	BH	Boron monohydride	³Π	C_∞v
39	BH^-	boron monohydride anion	⁴Σ	C_∞v
40	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
41	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
42	BH₂^-	boron dihydride anion	³B₁	C_2v
43	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
44	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
45	BH₃⁺	boron trihydride cation	²E^'	D_3h
46	BH₃⁺	boron trihydride cation	²B₂	C_2v
47	BH₃⁺	boron trihydride cation		C_2v
48	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
49	AlH₃^-	aluminum trihydride anion		C_3v
50	AlH₃⁺	aluminum trihydride cation	²E	D_3h
51	ScH₃	Scandium trihydride	¹A₁	C_3v
52	BH₄	borohydride	²B₂	C_2v
53	BH₄^-	borohydride anion	¹A₁	T_d
54	C	Carbon atom	³P₀	K_h
55	C^-	Carbon atom anion	²D	K_h
56	C⁺	Carbon atom cation	²P	K_h
57	Si	Silicon atom	³P	K_h
58	Si^-	Silicon atom anion	⁴S	K_h
59	Si⁺	Silicon atom cation	²P	K_h
60	Ge	Germanium atom	³P	K_h
61	Ge^-	Germanium anion	⁴S	K_h
62	Sn	Tin atom
63	Sn⁺	Tin cation
64	CH	Methylidyne	²Π_1/2	C_∞v
65	SiH	Silylidyne	²Π	C_∞v
66	SiH^-	silicon monohydride anion	³Σ	C_∞v
67	GeH	germylidene	²Π	C_∞v
68	CH₂	Methylene	³B₁	C_2v
69	CH₂	Methylene	³Σ_G	D_∞h
70	CH₂^-	methylene anion	²B₁	C_2v
71	CH₂⁺	methylene cation	²A₁	C_2v
72	CH₂⁺	methylene cation	²Π	D_∞h
73	SiH₂	silicon dihydride	³B₁	C_2v
74	SiH₂^-	silicon dihydride anion	²B₁	C_2v
75	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
76	GeH₂	germylene	¹A₁	C_2v
77	GeH₂^-	germylene anion	²B₁	C_2v
78	CH₃	Methyl radical	²A₁	D_3h
79	SiH₃	Silyl radical	²A₁	C_3v
80	SiH₃^-	Silyl anion	¹A₁	C_3v
81	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
82	GeH₃	Germyl radical	²A₁	C_3v
83	GeH₃⁺	germyl cation	¹A₁^'	D_3h
84	N	Nitrogen atom	⁴S	K_h
85	N	Nitrogen atom	²D	K_h
86	N^-	Nitrogen atom anion	³S	K_h
87	N⁺	Nitrogen atom cation	³P	K_h
88	P^-	Phosphorus atom anion	³P	K_h
89	P⁺	Phosphorus atom cation	³P	K_h
90	V	Vanadium atom	⁴F	K_h
91	V⁺	Vanadium atom cation	⁵D	K_h
92	As	Arsenic atomic	⁴S	K_h
93	As^-	Arsenic anion	³P	K_h
94	As⁺	Arsenic cation	³P	K_h
95	Sb	Antimony atom
96	PH	phosphorus monohydride	³Σ^-	C_∞v
97	AsH	Arsenic monohydride	³Σ	C_∞v
98	SbH	Antimony monohydride
99	NH₂	Amino radical	²B₁	C_2v
100	NH₂⁺	Amino cation	³B₁	C_2v
101	PH₂^-	Phosphino anion	¹A₁	C_2v
102	PH₂⁺	Phosphino cation	¹A₁	C_2v
103	AsH₂	Arsenic dihydride	²A₁	C_2v
104	NH₃^-	Ammonia anion	²A₁	C_3v
105	NH₃⁺	ammonia cation	²A₂^"	D_3h
106	PH₃⁺	Phosphine cation	²A₁	C_3v
107	AsH₃⁺	Arsine cation	²A₁	C_3v
108	NH₄	Ammonium radical
109	PH₄	Phosphoranyl radical
110	O	Oxygen atom	³S	K_h
111	O^-	Oxygen atom anion	²P	K_h
112	O⁺	Oxygen atom cation	⁴S	K_h
113	S^-	Sulfur atom anion	²P	K_h
114	S⁺	Sulfur atom cation	⁴S	K_h
115	Se	Selenium atom	³P	K_h
116	Se^-	Selenium atom anion	²P	K_h
117	Se⁺	Selenium atom cation	⁴S	K_h
118	Te	Tellurium atom
119	Te⁺	Tellurium atom cation
120	OH	Hydroxyl radical	²Π	C_∞v
121	OH^-	hydroxide anion	¹Σ	C_∞v
122	OH⁺	hydoxyl cation	³Σ	C_∞v
123	HS	Mercapto radical	²Π	C_∞v
124	HS^-	mercapto anion	¹Σ	C_∞v
125	HS⁺	sulfur monohydride cation	³Σ	C_∞v
126	CrH	Chromium hydride	⁶Σ	C_∞v
127	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
128	HSe	Selenium monohydride	²Π	C_∞v
129	HSe⁺	selenium monohydride cation	³Σ	C_∞v
130	TeH	Telluryl radical
131	H₂O^-	water anion	²A₁	C_2v
132	H₂O^-	water anion	²A^'	C_s
133	H₂O⁺	water cation	²B₁	C_2v
134	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
135	H₂Se	Hydrogen selenide	¹A₁	C_2v
136	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
137	H₃S⁺	Sulfonium cation	¹A₁	C_3v
138	F	Fluorine atom	²P	K_h
139	F⁺	Fluorine atom cation	¹D	K_h
140	Cl^-	Chlorine atom anion	¹S	K_h
141	Cl⁺	Chlorine atom cation	¹D	K_h
142	Br	Bromine atom	²P	K_h
143	Br^-	Bromine atom anion	¹S	K_h
144	Br⁺	Bromine atom cation	³P	K_h
145	I^-	Iodine atom anion	¹S	K_h
146	I⁺	Iodine atom cation	³P	K_h
147	HF^-	hydrogen fluoride anion	²Σ	C_∞v
148	HF⁺	hydrogen fluoride cation	²Π	C_∞v
149	HCl^-	hydrogen chloride anion	²Σ	C_∞v
150	HCl⁺	hydrogen chloride cation	²Π	C_∞v
151	HBr⁺	hydrogen bromide cation	²Π	C_∞v
152	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
153	Ne⁺	Neon atom cation	²P	K_h
154	Ar⁺	Argon atom cation	²P	K_h
155	NeH	neon hydrogen	²Σ	C_∞v
156	ArH⁺	Argon hydride cation	¹Σ	C_∞v
157	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
158	NaK⁺	Sodium Potassium diatomic cation		1
159	LiBe	Lithium Beryllium	²Σ	C_∞v
160	LiMg	Lithium magnesium	²Σ	C_∞v
161	NaBe	Sodium Beryllium	²Σ	C_∞v
162	NaMg	Sodium Magnesium	²Σ	C_∞v
163	Be₂	Beryllium diatomic	³Π_g	D_∞h
164	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
165	LiB	Lithium boride	³Π	C_∞v
166	NaAl	Sodium aluminum	¹Σ	C_∞v
167	BeB	Beryllium monoboride	²Π	C_∞v
168	B₂	Boron diatomic	³Σ_g	D_∞h
169	BAl	Boron Aluminum	³Σ	C_∞v
170	BGa	Boron Gallium	³Σ	C_∞v
171	AlGa	Aluminum Gallium	³Σ	C_∞v
172	Ga₂	Gallium diatomic	³P_iu
173	HBBH	Diborane(2)	³Σ_G	D_∞h
174	B₂H₆⁺	Diborane cation
175	LiC	Lithium Carbide	⁴Σ	C_∞v
176	BeC	Beryllium Carbide	³Σ^-	C_∞v
177	BeC	Beryllium Carbide
178	CaC	Calcium monocarbide
179	BC	boron monocarbide	⁴Σ^-	C_∞v
180	BC^-	boron monocarbide anion	³Π_u	C_∞v
181	AlC	Aluminum carbide	⁴Σ	C_∞v
182	BSi	Boron silicide	⁴Σ	C_∞v
183	BSi	Boron silicide	²Σ	C_∞v
184	C₂	Carbon diatomic	³Π_u	D_∞h
185	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
186	SiC	silicon monocarbide	³Σ	C_∞v
187	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
188	SiC⁺	silicon monocarbide cation	²Π	C_∞v
189	GeC	Germanium monocarbide	¹Σ	C_∞v
190	SiGe	Silicon Germanium
191	Ge₂	Germanium diatomic	³Σ_g	D_∞h
192	C₂H	Ethynyl radical	²Σ	C_∞v
193	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
194	CCH₂	vinylidene	³B₂	C_2v
195	H₂CC^-	vinylidene anion
196	HCCH^-	acetylene anion
197	HCCH^-	acetylene anion
198	C₂H₃	vinyl	²A^'	C_s
199	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
200	C₂H₄^-	Ethylene anion	²B_2g	D_2h
201	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
202	C₂H₄⁺	Ethylene cation	²B₃	D₂
203	CH₃CH	methylmethylene	³A^"	C_s
204	C₂H₅	Ethyl radical	²A^'	C_s
205	LiN	Lithium Nitride	³Σ	C_∞v
206	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
207	LiP	Lithium monophosphide
208	BeN	Beryllium mononitride	⁴Σ	C_∞v
209	BeN	Beryllium mononitride	²Π	C_∞v
210	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
211	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
212	MgN	Magnesium Nitride
213	MgN	Magnesium Nitride
214	BP	Boron monophosphide	³Π	C_∞v
215	AlP	Aluminum monophosphide	³Σ	C_∞v
216	AlP	Aluminum monophosphide	³Π	C_∞v
217	GaN	Gallium mononitride	³Π	C_∞v
218	GaP	Gallium monophosphide	³Σ	C_∞v
219	GaAs	Gallium arsenide	³Π
220	GaAs	Gallium arsenide	¹Σ
221	BN	boron nitride	³Π	C_∞v
222	CN	Cyano radical	²Σ	C_∞v
223	SiP	Silicon monophosphide	²Π	C_∞v
224	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
225	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
226	N₂	Nitrogen diatomic
227	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
228	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
229	HNB	hydrogen nitrogen boron	²Σ	C_∞v
230	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
231	HNC⁺	hydrogen isocyanide cation
232	HCP⁺	Phosphaethyne cation
233	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
234	CNH₂	Aminomethylidyne radical	²B₂	C_2v
235	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
236	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
237	HCNH	methyleneazane	²A^'	CS cis
238	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
239	CH₂NH⁺	Methanimine cation
240	CHNH₂⁺	Aminocarbene cation
241	N₂H₄⁺	hydrazine cation	²A_G	C_2h
242	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
243	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
244	LiO	lithium oxide	²Σ	C_∞v
245	LiO^-	lithium oxide anion	³Σ	C_∞v
246	LiO⁺	lithium oxide cation	³Σ	C_∞v
247	LiS	Lithium monosulfide	²Π	C_∞v
248	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
249	NaO	sodium monoxide	²Σ	C_∞v
250	KO	Potassium monoxide	²Σ	C_∞v
251	NaS	Sodium sulfide	²Π	C_∞v
252	LiSe	Lithium monoselenide
253	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
254	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
255	BO	boron monoxide	²Σ	C_∞v
256	BO^-	boron monoxide anion	¹Σ	C_∞v
257	ScO	Scandium monoxide	²Σ	C_∞v
258	GaO	Gallium monoxide	²Σ	C_∞v
259	GaS	Gallium monosulfide
260	CO	Carbon monoxide	³Π	C_∞v
261	CO^-	carbon monoxide anion	²Π	C_∞v
262	CO⁺	carbon monoxide cation	²Σ	C_∞v
263	TiO	Titanium monoxide	³Δ	C_∞v
264	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
265	SiSe⁺	Silicon Monoselenide cation
266	NO	Nitric oxide	²Π	C_∞v
267	NO^-	nitric oxide anion	³Σ	C_∞v
268	NS	Mononitrogen monosulfide	²Π	C_∞v
269	NS^-	nitrogen sulfide anion	³Σ	C_∞v
270	PO	Phosphorus monoxide	²Π	C_∞v
271	PS	phosphorus sulfide	²Σ	C_∞v
272	VO	Vanadium monoxide	⁴Σ^-
273	AsO	Arsenic monoxide	²Π	C_∞v
274	NSe	Nitrogen monoselenide	²Π	C_∞v
275	AsS	Arsenic monosulfide	²Π	C_∞v
276	PSe	Phosphorus monoselenide	²Π	C_∞v
277	AsSe	Arsenic monoselenide	²Π	C_∞v
278	O₂	Oxygen diatomic	³Σ_g	D_∞h
279	O₂^-	oxygen diatomic anion	²Π	D_∞h
280	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
281	SO	Sulfur monoxide	³Σ	C_∞v
282	SO	Sulfur monoxide	¹Σ	C_∞v
283	SO⁺	sulfur monoxide cation	²Π	C_∞v
284	S₂	Sulfur diatomic	³Σ_g	D_∞h
285	SeO	Selenium monoxide	³Σ	C_∞v
286	TeO	Tellurium monoxide
287	Se₂	Selenium diatomic	³Σ_g	D_∞h
288	Te₂	Tellurium diatomic
289	BeOH	beryllium monohydroxide	²A^'	C_s
290	COH	Hydroxymethylidyne
291	HCO	Formyl radical	²A^'	C_s
292	HCO^-	formyl anion	¹A^'	C_s
293	HCO⁺	Formyl cation	¹Σ	C_∞v
294	HCS⁺	Thioformyl cation	¹Σ	C_∞v
295	HNO	Nitrosyl hydride	¹A^'	C_s
296	HNO^-	Nitrosyl hydride anion	²A^"	C_s
297	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
298	NOH	Hydroxyimidogen	³A^"	C_s
299	NOH⁺	O-protonated nitric oxide	²A^'	C_s
300	HNS^-	Sulfur imide anion	²A	C_s
301	HO₂	Hydroperoxy radical	²A^"	C_s
302	HO₂^-	Hydroperoxy anion	¹A^'	C_s
303	HO₂⁺	Hydroperoxy cation	³A^"	C_s
304	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
305	SOH	Sulfur Hydroxide
306	SOH⁺	Sulfur Monoxide, protonated
307	HS₂	Thiosulfeno radical	²A^"	C_s
308	H₂CO^-	formaldehyde anion	²A^'	C_s
309	H₂CO^-	formaldehyde anion
310	H₂CO⁺	formaldehyde cation	²B₂	C_2v
311	H₂CS^-	thioformaldehyde anion
312	H₂CS^-	thioformaldehyde anion
313	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
314	H₂NO	nitroxide	²B₁	C_2v
315	H₂NO	nitroxide	²A^'	C_s
316	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
317	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
318	CH₂OH	Hydroxymethyl radical	²A	C₁
319	CH₃O⁺	Methoxy cation	³A₁	C_3v
320	NH₂OH⁺	Hydroxylamine cation
321	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
322	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
323	CH₃SH⁺	Methanethiol cation	²A^"	C_s
324	NH₂OH₂⁺	protonated hydroxylamine
325	NH₃OH⁺	N-protonated hydroxylamine
326	NaF⁺	sodium fluoride cation	²Σ	C_∞v
327	LiF^-	lithium fluoride anion	²Σ	C_∞v
328	LiF⁺	lithium fluoride cation	²Π	C_∞v
329	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
330	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
331	TiCl	Titanium Monochloride	⁴Σ	C_∞v
332	ZnF	Zinc monofluoride	²Σ	C_∞v
333	ZnCl	Zinc monochloride	²Σ	C_∞v
334	CaBr	Calcium monobromide
335	GaF	Gallium monofluoride	¹Σ	C_∞v
336	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
337	GaCl	Gallium monochloride	¹Σ_G	C_∞v
338	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
339	CF	Fluoromethylidyne	²Π	C_∞v
340	SiF	silicon monofluoride	²Π	C_∞v
341	SiF^-	silicon monofluoride anion	³Σ	C_∞v
342	SiCl	Clorosilylidyne	²Π	C_∞v
343	CBr	Carbon monobromide	²Π	C_∞v
344	GeF	Germanium monofluoride	²Π	C_∞v
345	GeCl	Germanium monochloride	²Π	C_∞v
346	SiBr	Silicon monobromide	²Π	C_∞v
347	SiBr⁺	Silicon monobromide cation
348	NCl	nitrogen monochloride	³Σ	C_∞v
349	NCl^-	nitrogen monochloride anion	²Π	C_∞v
350	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
351	AsF	Arsenic monofluoride	³Σ	C_∞v
352	NBr	nitrogen monobromide	³Σ^-	C_∞v
353	AsCl	Arsenic monochloride	³Σ	C_∞v
354	PBr	Phosphorus monobromide
355	FO	Oxygen monofluoride	²Π	C_∞v
356	ClO	Monochlorine monoxide	²Π	C_∞v
357	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
358	SF	Monosulfur monofluoride	²Π	C_∞v
359	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
360	SCl	sulfur monochloride	²Π	C_∞v
361	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
362	BrO	Bromine monoxide	²Π	C_∞v
363	BrO⁺	Bromine monoxide cation
364	SeF	Selenium monofluoride	²Π	C_∞v
365	SBr	Sulfur monobromide radical
366	SBr⁺	Sulfur monobromide cation
367	SeCl	Selenium monochloride	²Π	C_∞v
368	IO	Iodine monoxide
369	SeBr	Selenium monobromide
370	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
371	ClF⁺	clorine monofluoride cation	²Π	C_∞v
372	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
373	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
374	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
375	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
376	HCF	Fluoromethylene	³A^"	C_s
377	HCCl	Chloromethylene	³A^"	C_s
378	CHBr	bromomethylene	³A^"	C_s
379	HOCl⁺	hypochlorous acid cation
380	HOBr⁺	Hypobromous acid cation	²A^"	C_s
381	CH₂Br	bromomethyl radical	²A^'	C_s
382	CH₂Br	bromomethyl radical
383	CH₂F	fluoromethyl radical	²A	C_s
384	CH₂Cl	chloromethyl radical	²A^'	C_s
385	CH₂Cl	chloromethyl radical	²B₁	C_2v
386	CH₃F⁺	methyl fluoride cation
387	CH₃Cl⁺	Methyl chloride cation
388	CH₃Br	methyl bromide	¹A₁	C_3v
389	Li₃	Lithium trimer	²B₂	C_2v
390	C₃	carbon trimer	¹A₁	C_2v
391	C₃H₃	cyclopropenyl radical	²A^'	C_s
392	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
393	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
394	CH₃CHCH	1-propenyl radical	²A^'	C_s
395	C₃H₇	n-Propyl radical	²A^"	C₁
396	CH₃CHCH₃	Isopropyl radical	²A	C₂
397	LiCN	lithium cyanide	¹Σ	C*V LiCN
398	KCN	Potassium cyanide	¹Σ	C_∞v
399	ZnCN	Zinc monocyanide	²Σ	C_∞v
400	ZnNC	Zinc isocyanide	²Σ	C_∞v
401	CNN	Diazocarbene
402	NCN	Cyanoimidogen	³Σ_g	D_∞h
403	N₃	azide radical	²Π_g	D_∞h
404	N₃⁺	azide cation	³Σ_g	D_∞h
405	N₃⁺	azide cation	³Σ	C_∞v
406	HCCN	cyanomethylene	³A^"	C_s
407	HCCN	cyanomethylene
408	HN₃	hydrogen azide	¹A^'	C_s
409	HN₃⁺	Hydrazoic acid cation
410	CH₃CN^-	acetonitrile anion	²E	C_3v
411	CH₃CN^-	acetonitrile anion	²A^'	C_s
412	HCNCH₂⁺	2H-Azirine cation
413	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
414	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
415	LiO₂	Lithium dioxide
416	NaO₂	Sodium superoxide
417	CCO	Dicarbon monoxide	³Σ	C_∞v
418	NCO	isocyanato radical	²Π	C_∞v
419	SCN	thiocyanato radical	²Π	C_∞v
420	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
421	N₂O^-	Nitrous oxide anion	²A^'	C_s
422	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
423	CO₂^-	Carbon dioxide anion	²A₁	C_2v
424	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
425	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
426	CS₂^-	Carbon disulfide anion	²A₁	C_2v
427	NO₂	Nitrogen dioxide	²A₁	C_2v
428	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
429	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
430	NSO	sulfinyl amidogen
431	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
432	SNO	Nitrogen oxide sulfide
433	AsO₂	Aresenic dioxide	²A₁	C_2v
434	O₃⁺	Ozone cation	²A₁	C_2v
435	SO₂	Sulfur dioxide	¹A₁	C_2v
436	S₃^-	Sulfur trimer anion	²B₁	C_2v
437	S₃⁺	Sulfur trimer cation	²B₂	C_2v
438	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
439	HCCO	ketenyl radical	²Π	C_∞v
440	HCCO	ketenyl radical	²A^"	C_s
441	HCOO	formate neutral radical	²A^'	C_s
442	HOCO	Hydrocarboxyl radical	¹A^'	cis
443	HOCO	Hydrocarboxyl radical	¹A^'	trans
444	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
445	HNO₂⁺	nitrous acid cation	²A^'	C_s
446	CH₂CO⁺	Ketene cation	²B₁	C_2v
447	Be(OH)₂	Beryllium hydroxide
448	CH₂CHO	Vinyloxy radical	²A^"	C_s
449	CH₂OOH	CH2OOH radical	²A	C₁
450	C₂H₄O⁺	ethylene oxide cation
451	CH₃CHO⁺	acetaldehyde cation
452	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
453	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
454	CH₃CH₂O	Ethoxy radical	²A^'	C_s
455	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
456	CH₃OCH₂	methoxymethyl radical	²A	C₁
457	CH₃SCH₃⁺	dimethyl sulfide cation
458	CuF₂	Copper difluoride	²Π_g	D_∞h
459	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
460	ICN	Cyanogen iodide	¹Σ	C_∞v
461	FCO	Carbonyl fluoride	²A^'	C_s
462	ClCO	carbonyl monochloride	²A^'	C_s
463	BF₂	Boron difluoride radical	²A₁	C_2v
464	CF₂	Difluoromethylene	³B₁	C_2v
465	CF₂^-	Difluoromethylene anion	²B₁	C_2v
466	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
467	SiF₂	Silicon difluoride	³B₁	C_2v
468	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
469	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
470	CBr₂	dibromomethylene	³B₁	C_2v
471	FOO⁺	Fluorine dioxide cation
472	ClOO⁺	chloroperoxy cation	¹A^'	C_s
473	OClO	Chlorine dioxide	²B₁	D_∞h
474	OClO^-	Chlorine dioxide anion	¹A^'	C_s
475	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
476	ClSO	Sulfur chloride oxide	²A^"	C_s
477	BrOO	Bromine dioxide
478	OBrO	Bromine dioxide radical	²B₁	C_2v
479	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
480	PF₂	Phosphorus difluoride
481	SF₂^-	sulfur difluoride anion	²A^'	C_s
482	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
483	I₃^-	triiodide
484	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
485	HFCO⁺	formyl fluoride cation	²A^'	C_s
486	CHCl₂	dichloromethyl radical	²B₁	C_2v
487	CHCl₂	dichloromethyl radical	²A^'	C_s
488	CHF₂	difluoromethyl radical	²A	C_s
489	CHFCl	Chlorofluoromethyl radical
490	CHBr₂	dibromomethyl radical
491	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
492	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
493	CHClCH₃	1-chloroethyl radical	²A	C₁
494	C₄	Carbon tetramer	³Σ_g	D_∞h
495	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
496	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
497	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
498	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
499	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
500	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_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

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Be⁺

Beryllium atom cation

²S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Gallium atom

²P

Ga⁺

Gallium atom cation

¹S

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

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

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

SiH₂^-

silicon dihydride anion

²B₁

C_2v

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃^-

Silyl anion

¹A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N^-

Nitrogen atom anion

³S

K_h

N⁺

Nitrogen atom cation

³P

K_h

P^-

Phosphorus atom anion

³P

K_h

P⁺

Phosphorus atom cation

³P

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

100

NH₂⁺

Amino cation

³B₁

C_2v

101

PH₂^-

Phosphino anion

¹A₁

C_2v

102

PH₂⁺

Phosphino cation

¹A₁

C_2v

103

AsH₂

Arsenic dihydride

²A₁

C_2v

104

NH₃^-

Ammonia anion

²A₁

C_3v

105

NH₃⁺

ammonia cation

²A₂^"

D_3h

106

PH₃⁺

Phosphine cation

²A₁

C_3v

107

AsH₃⁺

Arsine cation

²A₁

C_3v

108

NH₄

Ammonium radical

109

PH₄

Phosphoranyl radical

110

Oxygen atom

³S

K_h

111

O^-

Oxygen atom anion

²P

K_h

112

O⁺

Oxygen atom cation

⁴S

K_h

113

S^-

Sulfur atom anion

²P

K_h

114

S⁺

Sulfur atom cation

⁴S

K_h

115

Selenium atom

³P

K_h

116

Se^-

Selenium atom anion

²P

K_h

117

Se⁺

Selenium atom cation

⁴S

K_h

118

Tellurium atom

119

Te⁺

Tellurium atom cation

120

Hydroxyl radical

²Π

C_∞v

121

OH^-

hydroxide anion

¹Σ

C_∞v

122

OH⁺

hydoxyl cation

³Σ

C_∞v

123

Mercapto radical

²Π

C_∞v

124

HS^-

mercapto anion

¹Σ

C_∞v

125

HS⁺

sulfur monohydride cation

³Σ

C_∞v

126

CrH

Chromium hydride

⁶Σ

C_∞v

127

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

128

HSe

Selenium monohydride

²Π

C_∞v

129

HSe⁺

selenium monohydride cation

³Σ

C_∞v

130

TeH

Telluryl radical

131

H₂O^-

water anion

²A₁

C_2v

132

H₂O^-

water anion

²A^'

C_s

133

H₂O⁺

water cation

²B₁

C_2v

134

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

135

H₂Se

Hydrogen selenide

¹A₁

C_2v

136

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

137

H₃S⁺

Sulfonium cation

¹A₁

C_3v

138

Fluorine atom

²P

K_h

139

F⁺

Fluorine atom cation

¹D

K_h

140

Cl^-

Chlorine atom anion

¹S

K_h

141

Cl⁺

Chlorine atom cation

¹D

K_h

142

Bromine atom

²P

K_h

143

Br^-

Bromine atom anion

¹S

K_h

144

Br⁺

Bromine atom cation

³P

K_h

145

I^-

Iodine atom anion

¹S

K_h

146

I⁺

Iodine atom cation

³P

K_h

147

HF^-

hydrogen fluoride anion

²Σ

C_∞v

148

HF⁺

hydrogen fluoride cation

²Π

C_∞v

149

HCl^-

hydrogen chloride anion

²Σ

C_∞v

150

HCl⁺

hydrogen chloride cation

²Π

C_∞v

151

HBr⁺

hydrogen bromide cation

²Π

C_∞v

152

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

153

Ne⁺

Neon atom cation

²P

K_h

154

Ar⁺

Argon atom cation

²P

K_h

155

NeH

neon hydrogen

²Σ

C_∞v

156

ArH⁺

Argon hydride cation

¹Σ

C_∞v

157

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

158

NaK⁺

Sodium Potassium diatomic cation

159

LiBe

Lithium Beryllium

²Σ

C_∞v

160

LiMg

Lithium magnesium

²Σ

C_∞v

161

NaBe

Sodium Beryllium

²Σ

C_∞v

162

NaMg

Sodium Magnesium

²Σ

C_∞v

163

Be₂

Beryllium diatomic

³Π_g

D_∞h

164

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

165

LiB

Lithium boride

³Π

C_∞v

166

NaAl

Sodium aluminum

¹Σ

C_∞v

167

BeB

Beryllium monoboride

²Π

C_∞v

168

B₂

Boron diatomic

³Σ_g

D_∞h

169

BAl

Boron Aluminum

³Σ

C_∞v

170

BGa

Boron Gallium

³Σ

C_∞v

171

AlGa

Aluminum Gallium

³Σ

C_∞v

172

Ga₂

Gallium diatomic

³P_iu

173

HBBH

Diborane(2)

³Σ_G

D_∞h

174

B₂H₆⁺

Diborane cation

175

LiC

Lithium Carbide

⁴Σ

C_∞v

176

BeC

Beryllium Carbide

³Σ^-

C_∞v

177

BeC

Beryllium Carbide

178

CaC

Calcium monocarbide

179

boron monocarbide

⁴Σ^-

C_∞v

180

BC^-

boron monocarbide anion

³Π_u

C_∞v

181

AlC

Aluminum carbide

⁴Σ

C_∞v

182

BSi

Boron silicide

⁴Σ

C_∞v

183

BSi

Boron silicide

²Σ

C_∞v

184

C₂

Carbon diatomic

³Π_u

D_∞h

185

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

186

SiC

silicon monocarbide

³Σ

C_∞v

187

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

188

SiC⁺

silicon monocarbide cation

²Π

C_∞v

189

GeC

Germanium monocarbide

¹Σ

C_∞v

190

SiGe

Silicon Germanium

191

Ge₂

Germanium diatomic

³Σ_g

D_∞h

192

C₂H

Ethynyl radical

²Σ

C_∞v

193

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

194

CCH₂

vinylidene

³B₂

C_2v

195

H₂CC^-

vinylidene anion

196

HCCH^-

acetylene anion

197

HCCH^-

acetylene anion

198

C₂H₃

vinyl

²A^'

C_s

199

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

200

C₂H₄^-

Ethylene anion

²B_2g

D_2h

201

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

202

C₂H₄⁺

Ethylene cation

²B₃

D₂

203

CH₃CH

methylmethylene

³A^"

C_s

204

C₂H₅

Ethyl radical

²A^'

C_s

205

LiN

Lithium Nitride

³Σ

C_∞v

206

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

207

LiP

Lithium monophosphide

208

BeN

Beryllium mononitride

⁴Σ

C_∞v

209

BeN

Beryllium mononitride

²Π

C_∞v

210

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

211

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

212

MgN

Magnesium Nitride

213

MgN

Magnesium Nitride

214

Boron monophosphide

³Π

C_∞v

215

AlP

Aluminum monophosphide

³Σ

C_∞v

216

AlP

Aluminum monophosphide

³Π

C_∞v

217

GaN

Gallium mononitride

³Π

C_∞v

218

GaP

Gallium monophosphide

³Σ

C_∞v

219

GaAs

Gallium arsenide

³Π

220

GaAs

Gallium arsenide

¹Σ

221

boron nitride

³Π

C_∞v

222

Cyano radical

²Σ

C_∞v

223

SiP

Silicon monophosphide

²Π

C_∞v

224

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

225

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

226

N₂

Nitrogen diatomic

227

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

228

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

229

HNB

hydrogen nitrogen boron

²Σ

C_∞v

230

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

231

HNC⁺

hydrogen isocyanide cation

232

HCP⁺

Phosphaethyne cation

233

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

234

CNH₂

Aminomethylidyne radical

²B₂

C_2v

235

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

236

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

237

HCNH

methyleneazane

²A^'

CS cis

238

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

239

CH₂NH⁺

Methanimine cation

240

CHNH₂⁺

Aminocarbene cation

241

N₂H₄⁺

hydrazine cation

²A_G

C_2h

242

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

243

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

244

LiO

lithium oxide

²Σ

C_∞v

245

LiO^-

lithium oxide anion

³Σ

C_∞v

246

LiO⁺

lithium oxide cation

³Σ

C_∞v

247

LiS

Lithium monosulfide

²Π

C_∞v

248

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

249

NaO

sodium monoxide

²Σ

C_∞v

250

Potassium monoxide

²Σ

C_∞v

251

NaS

Sodium sulfide

²Π

C_∞v

252

LiSe

Lithium monoselenide

253

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

254

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

255

boron monoxide

²Σ

C_∞v

256

BO^-

boron monoxide anion

¹Σ

C_∞v

257

ScO

Scandium monoxide

²Σ

C_∞v

258

GaO

Gallium monoxide

²Σ

C_∞v

259

GaS

Gallium monosulfide

260

Carbon monoxide

³Π

C_∞v

261

CO^-

carbon monoxide anion

²Π

C_∞v

262

CO⁺

carbon monoxide cation

²Σ

C_∞v

263

TiO

Titanium monoxide

³Δ

C_∞v

264

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

265

SiSe⁺

Silicon Monoselenide cation

266

Nitric oxide

²Π

C_∞v

267

NO^-

nitric oxide anion

³Σ

C_∞v

268

Mononitrogen monosulfide

²Π

C_∞v

269

NS^-

nitrogen sulfide anion

³Σ

C_∞v

270

Phosphorus monoxide

²Π

C_∞v

271

phosphorus sulfide

²Σ

C_∞v

272

Vanadium monoxide

⁴Σ^-

273

AsO

Arsenic monoxide

²Π

C_∞v

274

NSe

Nitrogen monoselenide

²Π

C_∞v

275

AsS

Arsenic monosulfide

²Π

C_∞v

276

PSe

Phosphorus monoselenide

²Π

C_∞v

277

AsSe

Arsenic monoselenide

²Π

C_∞v

278

O₂

Oxygen diatomic

³Σ_g

D_∞h

279

O₂^-

oxygen diatomic anion

²Π

D_∞h

280

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

281

Sulfur monoxide

³Σ

C_∞v

282

Sulfur monoxide

¹Σ

C_∞v

283

SO⁺

sulfur monoxide cation

²Π

C_∞v

284

S₂

Sulfur diatomic

³Σ_g

D_∞h

285

SeO

Selenium monoxide

³Σ

C_∞v

286

TeO

Tellurium monoxide

287

Se₂

Selenium diatomic

³Σ_g

D_∞h

288

Te₂

Tellurium diatomic

289

BeOH

beryllium monohydroxide

²A^'

C_s

290

COH

Hydroxymethylidyne

291

HCO

Formyl radical

²A^'

C_s

292

HCO^-

formyl anion

¹A^'

C_s

293

HCO⁺

Formyl cation

¹Σ

C_∞v

294

HCS⁺

Thioformyl cation

¹Σ

C_∞v

295

HNO

Nitrosyl hydride

¹A^'

C_s

296

HNO^-

Nitrosyl hydride anion

²A^"

C_s

297

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

298

NOH

Hydroxyimidogen

³A^"

C_s

299

NOH⁺

O-protonated nitric oxide

²A^'

C_s

300

HNS^-

Sulfur imide anion

²A

C_s

301

HO₂

Hydroperoxy radical

²A^"

C_s

302

HO₂^-

Hydroperoxy anion

¹A^'

C_s

303

HO₂⁺

Hydroperoxy cation

³A^"

C_s

304

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

305

SOH

Sulfur Hydroxide

306

SOH⁺

Sulfur Monoxide, protonated

307

HS₂

Thiosulfeno radical

²A^"

C_s

308

H₂CO^-

formaldehyde anion

²A^'

C_s

309

H₂CO^-

formaldehyde anion

310

H₂CO⁺

formaldehyde cation

²B₂

C_2v

311

H₂CS^-

thioformaldehyde anion

312

H₂CS^-

thioformaldehyde anion

313

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

314

H₂NO

nitroxide

²B₁

C_2v

315

H₂NO

nitroxide

²A^'

C_s

316

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

317

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

318

CH₂OH

Hydroxymethyl radical

²A

C₁

319

CH₃O⁺

Methoxy cation

³A₁

C_3v

320

NH₂OH⁺

Hydroxylamine cation

321

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

322

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

323

CH₃SH⁺

Methanethiol cation

²A^"

C_s

324

NH₂OH₂⁺

protonated hydroxylamine

325

NH₃OH⁺

N-protonated hydroxylamine

326

NaF⁺

sodium fluoride cation

²Σ

C_∞v

327

LiF^-

lithium fluoride anion

²Σ

C_∞v

328

LiF⁺

lithium fluoride cation

²Π

C_∞v

329

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

330

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

331

TiCl

Titanium Monochloride

⁴Σ

C_∞v

332

ZnF

Zinc monofluoride

²Σ

C_∞v

333

ZnCl

Zinc monochloride

²Σ

C_∞v

334

CaBr

Calcium monobromide

335

GaF

Gallium monofluoride

¹Σ

C_∞v

336

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

337

GaCl

Gallium monochloride

¹Σ_G

C_∞v

338

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

339

Fluoromethylidyne

²Π

C_∞v

340

SiF

silicon monofluoride

²Π

C_∞v

341

SiF^-

silicon monofluoride anion

³Σ

C_∞v

342

SiCl

Clorosilylidyne

²Π

C_∞v

343

CBr

Carbon monobromide

²Π

C_∞v

344

GeF

Germanium monofluoride

²Π

C_∞v

345

GeCl

Germanium monochloride

²Π

C_∞v

346

SiBr

Silicon monobromide

²Π

C_∞v

347

SiBr⁺

Silicon monobromide cation

348

NCl

nitrogen monochloride

³Σ

C_∞v

349

NCl^-

nitrogen monochloride anion

²Π

C_∞v

350

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

351

AsF

Arsenic monofluoride

³Σ

C_∞v

352

NBr

nitrogen monobromide

³Σ^-

C_∞v

353

AsCl

Arsenic monochloride

³Σ

C_∞v

354

PBr

Phosphorus monobromide

355

Oxygen monofluoride

²Π

C_∞v

356

ClO

Monochlorine monoxide

²Π

C_∞v

357

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

358

Monosulfur monofluoride

²Π

C_∞v

359

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

360

SCl

sulfur monochloride

²Π

C_∞v

361

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

362

BrO

Bromine monoxide

²Π

C_∞v

363

BrO⁺

Bromine monoxide cation

364

SeF

Selenium monofluoride

²Π

C_∞v

365

SBr

Sulfur monobromide radical

366

SBr⁺

Sulfur monobromide cation

367

SeCl

Selenium monochloride

²Π

C_∞v

368

Iodine monoxide

369

SeBr

Selenium monobromide

370

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

371

ClF⁺

clorine monofluoride cation

²Π

C_∞v

372

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

373

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

374

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

375

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

376

HCF

Fluoromethylene

³A^"

C_s

377

HCCl

Chloromethylene

³A^"

C_s

378

CHBr

bromomethylene

³A^"

C_s

379

HOCl⁺

hypochlorous acid cation

380

HOBr⁺

Hypobromous acid cation

²A^"

C_s

381

CH₂Br

bromomethyl radical

²A^'

C_s

382

CH₂Br

bromomethyl radical

383

CH₂F

fluoromethyl radical

²A

C_s

384

CH₂Cl

chloromethyl radical

²A^'

C_s

385

CH₂Cl

chloromethyl radical

²B₁

C_2v

386

CH₃F⁺

methyl fluoride cation

387

CH₃Cl⁺

Methyl chloride cation

388

CH₃Br

methyl bromide

¹A₁

C_3v

389

Li₃

Lithium trimer

²B₂

C_2v

390

C₃

carbon trimer

¹A₁

C_2v

391

C₃H₃

cyclopropenyl radical

²A^'

C_s

392

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

393

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

394

CH₃CHCH

1-propenyl radical

²A^'

C_s

395

C₃H₇

n-Propyl radical

²A^"

C₁

396

CH₃CHCH₃

Isopropyl radical

²A

C₂

397

LiCN

lithium cyanide

¹Σ

C*V LiCN

398

KCN

Potassium cyanide

¹Σ

C_∞v

399

ZnCN

Zinc monocyanide

²Σ

C_∞v

400

ZnNC

Zinc isocyanide

²Σ

C_∞v

401

CNN

Diazocarbene

402

NCN

Cyanoimidogen

³Σ_g

D_∞h

403

N₃

azide radical

²Π_g

D_∞h

404

N₃⁺

azide cation

³Σ_g

D_∞h

405

N₃⁺

azide cation

³Σ

C_∞v

406

HCCN

cyanomethylene

³A^"

C_s

407

HCCN

cyanomethylene

408

HN₃

hydrogen azide

¹A^'

C_s

409

HN₃⁺

Hydrazoic acid cation

410

CH₃CN^-

acetonitrile anion

²E

C_3v

411

CH₃CN^-

acetonitrile anion

²A^'

C_s

412

HCNCH₂⁺

2H-Azirine cation

413

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

414

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

415

LiO₂

Lithium dioxide

416

NaO₂

Sodium superoxide

417

CCO

Dicarbon monoxide

³Σ

C_∞v

418

NCO

isocyanato radical

²Π

C_∞v

419

SCN

thiocyanato radical

²Π

C_∞v

420

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

421

N₂O^-

Nitrous oxide anion

²A^'

C_s

422

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

423

CO₂^-

Carbon dioxide anion

²A₁

C_2v

424

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

425

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

426

CS₂^-

Carbon disulfide anion

²A₁

C_2v

427

NO₂

Nitrogen dioxide

²A₁

C_2v

428

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

429

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

430

NSO

sulfinyl amidogen

431

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

432

SNO

Nitrogen oxide sulfide

433

AsO₂

Aresenic dioxide

²A₁

C_2v

434

O₃⁺

Ozone cation

²A₁

C_2v

435

SO₂

Sulfur dioxide

¹A₁

C_2v

436

S₃^-

Sulfur trimer anion

²B₁

C_2v

437

S₃⁺

Sulfur trimer cation

²B₂

C_2v

438

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

439

HCCO

ketenyl radical

²Π

C_∞v

440

HCCO

ketenyl radical

²A^"

C_s

441

HCOO

formate neutral radical

²A^'

C_s

442

HOCO

Hydrocarboxyl radical

¹A^'

cis

443

HOCO

Hydrocarboxyl radical

¹A^'

trans

444

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

445

HNO₂⁺

nitrous acid cation

²A^'

C_s

446

CH₂CO⁺

Ketene cation

²B₁

C_2v

447

Be(OH)₂

Beryllium hydroxide

448

CH₂CHO

Vinyloxy radical

²A^"

C_s

449

CH₂OOH

CH2OOH radical

²A

C₁

450

C₂H₄O⁺

ethylene oxide cation

451

CH₃CHO⁺

acetaldehyde cation

452

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

453

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

454

CH₃CH₂O

Ethoxy radical

²A^'

C_s

455

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

456

CH₃OCH₂

methoxymethyl radical

²A

C₁

457

CH₃SCH₃⁺

dimethyl sulfide cation

458

CuF₂

Copper difluoride

²Π_g

D_∞h

459

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

460

ICN

Cyanogen iodide

¹Σ

C_∞v

461

FCO

Carbonyl fluoride

²A^'

C_s

462

ClCO

carbonyl monochloride

²A^'

C_s

463

BF₂

Boron difluoride radical

²A₁

C_2v

464

CF₂

Difluoromethylene

³B₁

C_2v

465

CF₂^-

Difluoromethylene anion

²B₁

C_2v

466

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

467

SiF₂

Silicon difluoride

³B₁

C_2v

468

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

469

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

470

CBr₂

dibromomethylene

³B₁

C_2v

471

FOO⁺

Fluorine dioxide cation

472

ClOO⁺

chloroperoxy cation

¹A^'

C_s

473

OClO

Chlorine dioxide

²B₁

D_∞h

474

OClO^-

Chlorine dioxide anion

¹A^'

C_s

475

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

476

ClSO

Sulfur chloride oxide

²A^"

C_s

477

BrOO

Bromine dioxide

478

OBrO

Bromine dioxide radical

²B₁

C_2v

479

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

480

PF₂

Phosphorus difluoride

481

SF₂^-

sulfur difluoride anion

²A^'

C_s

482

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

483

I₃^-

triiodide

484

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

485

HFCO⁺

formyl fluoride cation

²A^'

C_s

486

CHCl₂

dichloromethyl radical

²B₁

C_2v

487

CHCl₂

dichloromethyl radical

²A^'

C_s

488

CHF₂

difluoromethyl radical

²A

C_s

489

CHFCl

Chlorofluoromethyl radical

490

CHBr₂

dibromomethyl radical

491

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

492

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

493

CHClCH₃

1-chloroethyl radical

²A

C₁

494

C₄

Carbon tetramer

³Σ_g

D_∞h

495

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

496

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

497

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

498

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

499

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

500

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

501

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

502

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

503

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

504

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

505

HCO₃^-

bicarbonate anion

506

HSO₃

Hydroxysulfonyl radical

²A

C₁

507

C₂H₂O₂

Ethanedial

¹A_g

C_2h

508

CH₃COCH₂

Acetonyl radical

²A^"

C_s

509

C₂H₅OO

ethylperoxy radical

²A^'

C_s

510

CH₃COCH₃^-

acetone anion

²A^'

C_s

511

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

512

ClONO

chlorine nitrite

¹A^'

CS cis

513

CF₂O⁺

Carbonic difluoride cation

514

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

515

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

516

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

517

BF₃⁺

boron trifluoride cation

518

BCl₃⁺

Boron Trichloride cation

519

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

520

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

521

CF₂Cl

difluorochloromethyl radical

522

SiF₃

Silicon trifluoride radical

²A₁

C_3v

523

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

524

CFCl₂

dichlorofluoromethyl radical

525

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

526

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

527

CBr₃

tribromomethyl radical

528

NF₃

Nitrogen trifluoride

¹A₁

C_3v

529

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

530

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

531

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

532

SF₃

Sulfur trifluoride

²A^'

C_s

533

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

534

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

535

C₄H₄N

pyrrolide radical

²A₂

C_2v

536

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

537

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

538

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

539

XeF₄

Xenon tetrafluoride

540

C₆H₈

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

¹A^'

C_2h

541

SF₅

Sulfur pentafluoride

²A₁

C_4v

542

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

543

C₆H₅O

phenoxy radical

²B₁

C_2v

544

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

545

C₆H₅CHO

benzaldehyde

¹A^'

C_s

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	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He	Helium atom	he
10	He^-	Helium atom anion	he-
11	HeH	Helium hydride	heh
12	Li^-	Lithium atom anion	li-
13	Na⁺	Sodium atom cation	na+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	LiH	Lithium Hydride	lih
17	LiH^-	lithium hydride anion	lih-
18	NaH	sodium hydride	nah
19	NaH^-	sodium hydride anion	nah-
20	CuH	Copper monohydride	cuh
21	Be	Beryllium atom	be
22	Be^-	Beryllium atom anion	be-
23	Mg	Magnesium atom	mg
24	Ca	Calcium atom	ca
25	Zn	Zinc atom	zn
26	Zn^-	Zinc atom anion	zn-
27	Zn⁺	Zinc atom cation	zn+
28	BeH^-	berylium monohydride anion	beh-
29	BeH⁺	beryllium monohydride cation	beh+
30	MgH^-	magnesium monohydride anion	mgh-
31	MgH⁺	magnesium monohydride cation	mgh+
32	CaH⁺	Calcium monohydride cation	cah+
33	ZnH	Zinc monohydride	znh
34	ZnH⁺	Zinc, protonated	znh+
35	BeH₂	beryllium dihydride	beh2
36	MgH₂	magnesium dihydride	mgh2
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	BH	Boron monohydride	bh
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	ScH	Scandium monohydride	sch
47	GaH	Gallium monohydride	gah
48	BH₂	boron dihydride	bh2
49	BH₂⁺	Boron dihydride cation	bh2+
50	AlH₂	aluminum dihydride	alh2
51	BH₃	boron trihydride	bh3
52	BH₃^-	boron trihydride anion	bh3-
53	AlH₃	aluminum trihydride	alh3
54	GaH₃	Gallium trihydride	gah3
55	AlH₄^-	Aluminum tetrahydride anion	alh4-
56	C^-	Carbon atom anion	c-
57	Ti	Titanium atom	ti
58	Ti^-	Titanium atom anion	ti-
59	Ti⁺	Titanium atom cation	ti+
60	Ge⁺	Germanium cation	ge+
61	CH^-	methylidyne anion	ch-
62	CH⁺	Methylidyne cation	ch+
63	SiH⁺	silicon monohydride cation	sih+
64	GeH⁺	Germaniun monohyrdide cation	geh+
65	SiH₂	silicon dihydride	sih2
66	CH₃^-	methyl anion	ch3-
67	CH₃⁺	methyl cation	ch3+
68	CD₄	methane-d4	cd4
69	CH₂D₂	methane-d2	ch2d2
70	CH₃D	methane-d	ch3d
71	CH₄	Methane	ch4
72	CH₄^-	Methane anion	ch4-
73	CH₄⁺	Methane cation	ch4+
74	CHD₃	methane-d3	chd3
75	SiH₂D₂	silane-d2	sih2d2
76	SiH₄	Silane	sih4
77	GeH₄	Germane	geh4
78	SnH₄	Stannane	snh4
79	SiH₅⁺	Silane, protonated	sih5+
80	NH	Imidogen	nh
81	NH^-	Imidogen anion	nh-
82	NH⁺	imidogen cation	nh+
83	PH^-	phosphorus monohydride anion	ph-
84	PH⁺	phosphorus monohydride cation	ph+
85	AsH⁺	Arsenic monohydride cation	ash+
86	ND₂	Amidogen-d2	nd2
87	NH₂^-	amino anion	nh2-
88	PH₂	Phosphino radical	ph2
89	AsH₂⁺	Arsenic dihydride cation	ash2+
90	ND₃	Ammonia-d3	nd3
91	NH₃	Ammonia	nh3
92	PH₃	Phosphine	ph3
93	AsH₃	Arsine	ash3
94	SbH₃	Stibine	sbh3
95	AsH₄⁺	Arsonium	ash4+
96	NH₄⁺	ammonium cation	nh4+
97	PH₄⁺	phosphonium cation	ph4+
98	Cr	Chromium atom	cr
99	DO	Hydroxyl-d	od
100	DS	Mercapto-d	ds
101	HSe^-	selenium monohydride anion	hse-
102	D₂O	Deuterium oxide	d2o
103	H₂O	Water	h2o
104	HDO	Water-d1	hdo
105	D₂S	Hydrogen sulfide-d2	d2s
106	H₂S	Hydrogen sulfide	h2s
107	H₂Te	Hydrogen Telluride	h2te
108	H₃O⁺	hydronium cation	h3o+
109	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
110	F^-	Fluorine atom anion	f-
111	Mn	Manganese atom	mn
112	I	Iodine atom	iodine
113	DF	Hydrofluoric acid-d	df
114	HF	Hydrogen fluoride	hf
115	DCl	Hydrochloric acid-d	dcl
116	HCl	Hydrogen chloride	hcl
117	HBr	hydrogen bromide	hbr
118	HI	Hydrogen iodide	hi
119	HI⁺	Hydrogen iodide cation	hi+
120	H₂F⁺	dihydrogen fluoride cation	h2f+
121	H₂Br⁺	protonated hydrogen bromide	h2br+
122	H₂I⁺	Iodonium	h2i+
123	Ne	Neon atom	ne
124	Ne^-	Neon atom anion	ne-
125	Ar	Argon atom	ar
126	Ar^-	Argon atom anion	ar-
127	Fe	Iron atom	fe
128	Xe	Xenon atom	xe
129	HeLi⁺	Helium Lithium cation	heli+
130	NeH⁺	neon hydrogen cation	neh+
131	KrH⁺	Protonated Krypton	krh+
132	XeH⁺	Xenon, protonated	xeh+
133	H₂Ar	H2 Ar dimer	h2ar
134	Co	Cobalt atom	cobalt
135	Ni	Nickel atom	ni
136	Li₂	Lithium diatomic	li2
137	Li₂^-	lithium diatomic anion	li2-
138	NaLi	lithium sodium	lina
139	NaLi^-	lithium sodium anion	lina-
140	NaLi⁺	lithium sodium cation	lina+
141	LiK	Lithium Potassium	lik
142	Na₂	Sodium diatomic	na2
143	NaK	Sodium Potassium	nak
144	K₂	Potassium diatomic	k2
145	Cu₂	Copper diatomic	cu2
146	Be₂	Beryllium diatomic	be2
147	Be₂⁺	Beryllium diatomic cation	be2+
148	BeMg	Beryllium Magnesium	bemg
149	Mg₂	Magnesium diatomic	mg2
150	Mg₂^-	magnesium diatomic anion	mg2-
151	Mg₂⁺	magnesium diatomic cation	mg2+
152	Ca₂	Calcium diatomic	ca2
153	LiAl	Lithium Aluminum	lial
154	B₂^-	Boron diatomic anion	b2-
155	Al₂	Aluminum diatomic	al2
156	Al₂^-	aluminum diatomic anion	al2-
157	Al₂⁺	aluminum diatomic cation	al2+
158	LiBH₄	Lithium borohydride	libh4
159	B₂H₄	Diborane(4) D2d	b2h4
160	HBHHBH	Diborane(4) C2V	hbhhbh
161	B₂H₆	Diborane	b2h6
162	Al₂H₆	dialane	al2h6
163	Ga₂H₆	digallane	ga2h6
164	BC⁺	boron monocarbide cation	bc+
165	C₂	Carbon diatomic	c2
166	C₂^-	carbon diatomic anion	c2-
167	Si₂	Silicon diatomic	si2
168	Si₂^-	silcon diatomic anion	si2-
169	Si₂⁺	silcon diatomic cation	si2+
170	C₂H^-	Ethynyl anion	c2h-
171	C₂H⁺	Ethynyl cation	c2h+
172	ZnCH₂	Zinc methylene	znch2
173	C₂H₂	Acetylene	c2h2
174	CCH₂	vinylidene	vinylidene
175	Si₂H₂	disilyne	si2h2
176	CH₃Li	methyl lithium	ch3li
177	CuCH₃	monomethyl copper	cuch3
178	ZnCH₃	Zinc monomethyl	znch3
179	CH₂BH	methyleneborane	ch2bh
180	C₂H₃^-	vinyl anion	c2h3-
181	C₂H₄	Ethylene	c2h4
182	Si₂H₄	Disilene	si2h4
183	CH₃BH₂	methylborane	ch3bh2
184	C₂H₅^-	Ethyl anion	c2h5-
185	C₂H₅⁺	Ethyl cation	c2h5+
186	C₂H₆	Ethane	c2h6
187	CH₃SiH₃	methyl silane	ch3sih3
188	Si₂H₆	disilane	si2h6
189	GeH₃CH₃	methyl germane	geh3ch3
190	C₂H₇⁺	Ethane, protonated	c2h7+
191	BeN⁺	Beryllium mononitride cation	ben+
192	BN^-	boron nitride anion	bn-
193	AlN^-	aluminum mononitride anion	aln-
194	AlN⁺	aluminum mononitride cation	aln+
195	BN⁺	boron nitride cation	bn+
196	AlN	Aluminum nitride	aln
197	CN^-	cyanide anion	cn-
198	CN⁺	Cyano cation	cn+
199	CP	Carbon monophosphide	cp
200	CP^-	carbon monophosphide anion	cp-
201	CP⁺	carbon monophosphide cation	cp+
202	SiN	Silicon nitride	sin
203	SiN^-	silicon mononitride anion	sin-
204	SiN⁺	silicon mononitride cation	sin+
205	TiN	Titanium mononitride	tin
206	N₂	Nitrogen diatomic	n2
207	PN	Phosphorus mononitride	pn
208	PN^-	phosphorus nitride anion	pn-
209	PN⁺	phosphorus nitride cation	pn+
210	P₂	Phosphorus diatomic	p2
211	P₂^-	phosphorus diatomic anion	p2-
212	P₂⁺	phosphorus diatomic cation	p2+
213	AsN	Arsenic mononitride	asn
214	AsP	Arsenic monophosphide	asp
215	SbN	Antimony nitride	sbn
216	As₂	Arsenic diatomic	as2
217	HNC	hydrogen isocyanide	hnc
218	HCN	Hydrogen cyanide	hcn
219	HCN^-	Hydrogen cyanide anion	hcn-
220	HCP	Phosphaethyne	hcp
221	NNH	Dinitrogen monohydride	nnh
222	NNH⁺	Dinitrogen monohydride cation	nnh+
223	HPO	Hydrogen phosphorus oxide	hpo
224	LiNH₂	lithium amide	linh2
225	HBNH	Boranimine	hbnh
226	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
227	HCNH⁺	N-protonated HCN	hcnh+
228	H₂NN	Isodiazene	h2nn
229	N₂H₂	(E)-diazene	n2h2
230	N₂H₂	(Z)-Diazene	n2h2z
231	CH₂NH	Methanimine	ch3n
232	CHNH₂	aminomethylene	chnh2
233	CH₂PH	Phosphaethene	ch3p
234	BH₂NH₂	Boranamine	bh2nh2
235	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
236	N₂H₄	Hydrazine	n2h4
237	P₂H₄	Diphosphine	p2h4
238	CH₃NH₂	methyl amine	ch3nh2
239	CH₃PH₂	Methyl phosphine	ch3ph2
240	SiH₃NH₂	Silane, amino	sih3nh2
241	N₂H₅⁺	protonated hydrazine	n2h5+
242	BH₃PH₃	borane phosphine	bh3ph3
243	BH₃NH₃	borane ammonia	bh3nh3
244	CH₃NH₃⁺	protonated methylamine	ch3nh3+
245	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
246	NH₃NH₃	Ammonia Dimer	nh3nh3
247	N₂H₇⁺	ammonia ammonium dimer	n2h7+
248	LiO^-	lithium oxide anion	lio-
249	NaO^-	sodium oxide anion	nao-
250	NaO⁺	sodium oxide cation	nao+
251	CuO	Copper Monoxide	cuo
252	BeO	beryllium oxide	beo
253	BeS	beryllium sulfide	bes
254	MgO	magnesium oxide	mgo
255	MgO^-	magnesium oxide anion	mgo-
256	MgO⁺	magnesium oxide cation	mgo+
257	CaO	Calcium monoxide	cao
258	MgS	magnesium sulfide	mgs
259	MgS^-	magnesium sulfide anion	mgs-
260	MgS⁺	magnesium sulfide cation	mgs+
261	CaS	Calcium sulfide	cas
262	ZnO	zinc monoxide	zno
263	ZnS	Zinc sulfide	zns
264	BeS^-	Beryllium monosulfide anion	bes-
265	BeS⁺	Beryllium monosulfide cation	bes+
266	AlO	Aluminum monoxide	alo
267	AlO^-	Aluminum monoxide anion	alo-
268	AlO⁺	aluminum monoxide cation	alo+
269	BS	boron sulfide	bs
270	BS^-	boron monosulfide anion	bs-
271	BS⁺	boron monosulfide cation	bs+
272	AlS	Aluminum sulfide	als
273	AlS^-	aluminum monosulfide anion	als-
274	AlS⁺	aluminum monosulfide cation	als+
275	BO⁺	boron monoxide cation	bo+
276	CO	Carbon monoxide	co
277	CS	carbon monosulfide	cs
278	CS^-	carbon monosulfide anion	cs-
279	CS⁺	carbon monosulfide cation	cs+
280	SiO	Silicon monoxide	sio
281	SiO^-	silicon monoxide anion	sio-
282	SiO⁺	silicon monoxide cation	sio+
283	SiS	silicon monosulfide	sis
284	SiS^-	silicon monosulfide anion	sis-
285	SiS⁺	silicon monosulfide cation	sis+
286	CSe	Carbon monoselenide	cse
287	CSe^-	Carbon monoselenide anion	cse-
288	CSe⁺	Carbon monoselenide cation	cse+
289	GeO	Germanium monoxide	geo
290	GeS	Germanium monosulfide	ges
291	SiSe	Silicon Monoselenide	sise
292	GeSe	Germanium monoselenide	gese
293	NO⁺	nitric oxide cation	no+
294	NS⁺	nitrogen sulfide cation	ns+
295	PO^-	phosphorus monoxide anion	po-
296	PO⁺	phosphorus monoxide cation	po+
297	PS^-	phosphorus monosulfide anion	ps-
298	PS⁺	phosphorus monosulfide cation	ps+
299	O₂^--	dioxygen dianion	o2--
300	SO^-	sulfur monoxide anion	so-
301	S₂^-	sulfur diatomic anion	s2-
302	S₂⁺	sulfur diatomic cation	s2+
303	SeO^-	selenium monoxide anion	seo-
304	SeO⁺	selenium monoxide cation	seo+
305	SeS	Selenium monosulfide	ses
306	SeS^-	selenium monosulfide anion	ses-
307	SeS⁺	selenium monosulfide cation	ses+
308	Se₂^-	selenium diatomic anion	se2-
309	Se₂⁺	selenium diatomic cation	se2+
310	LiOH	lithium hydroxide	lioh
311	NaOH	sodium hydroxide	naoh
312	KOH	Potassium hydroxide	koh
313	MgOH	magnesium hydroxide	mgoh
314	CaOH	Calcium monohydroxide	caoh
315	HBO	Boron hydride oxide	hbo
316	HBS	hydrogen boron sulfide	hbs
317	COH⁺	Carbon Monoxide, protonated	coh+
318	HCS	Thioformyl radical	hcs
319	HCS^-	Thioformyl anion	hcs-
320	HNS	Sulfur imide	hns
321	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
322	H₂CO	Formaldehyde	h2co
323	HOCH	hydroxycarbene	hoch
324	H₂CS	Thioformaldehyde	h2cs
325	H₂CSe	Selenoformaldehyde	h2cse
326	H₂O₂	Hydrogen peroxide	h2o2
327	H₂OO	water oxide	h2oo
328	HOSH	hydrogen thioperoxide	hosh
329	H₂S₂	Disulfane	h2s2
330	H₂Se₂	hydrogen diselenide	h2se2
331	CH₂OH⁺	hydroxymethyl cation	ch2oh+
332	CH₃O	Methoxy radical	ch3o
333	CH₃O^-	methoxy anion	ch3o-
334	CH₃S	thiomethoxy	ch3s
335	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
336	NH₂OH	hydroxylamine	nh2oh
337	NH₃O	Ammonia Oxide	nh3o
338	H₂POH	Phosphinous acid	h2poh
339	H₃PO	Phosphine oxide	h3po
340	NH₂SH	Thiohydroxylamine	nh2sh
341	NH₃S	sulfidoazane	nh3s
342	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
343	CH₃OH	Methyl alcohol	ch3oh
344	CH₃SH	Methanethiol	ch3sh
345	SiH₃OH	silanol	sih3oh
346	CH₃SeH	Methane selenol	ch3seh
347	H₂OH₂O	water dimer	h2oh2o
348	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
349	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
350	H₂ONH₃	Water Ammonia Dimer	h2onh3
351	H₅O₂⁺	Dihydroxonium ion	h5o2+
352	LiF	lithium fluoride	lif
353	LiCl	lithium chloride	licl
354	LiCl^-	lithium chloride anion	licl-
355	LiCl⁺	lithium chloride cation	licl+
356	NaF	sodium fluoride	naf
357	NaF^-	sodium fluoride anion	naf-
358	KF	Potassium Fluoride	kf
359	NaCl	Sodium Chloride	nacl
360	NaCl^-	sodium chloride anion	nacl-
361	NaCl⁺	sodium chloride cation	nacl+
362	KCl	Potassium Chloride	kcl
363	CuF	Copper monofluoride	cuf
364	LiBr	Lithium Bromide	libr
365	LiBr^-	lithium bromide anion	libr-
366	LiBr⁺	lithium bromide cation	libr+
367	CuCl	Copper monochloride	cucl
368	NaBr	Sodium Bromide	nabr
369	NaBr^-	sodium bromide anion	nabr-
370	NaBr⁺	sodium bromide cation	nabr+
371	KBr	Potassium Bromide	kbr
372	LiI	Lithium Iodide	lii
373	NaI	Sodium Iodide	nai
374	KI	Potassium Iodide	ki
375	BeF	Beryllium monofluoride	bef
376	BeCl	beryllium monochloride	becl
377	MgF	Magnesium monofluoride	mgf
378	MgF^-	magnesium fluoride anion	mgf-
379	MgF⁺	magnesium fluoride cation	mgf+
380	CaF	Calcium monofluoride	caf
381	MgCl	magnesium monochloride	mgcl
382	MgCl^-	magnesium monochloride anion	mgcl-
383	MgCl⁺	magnesium monochloride cation	mgcl+
384	ZnF^-	Zinc monofluoride anion	znf-
385	ZnF⁺	Zinc monofluoride cation	znf+
386	BeCl^-	beryllium monochloride anion	becl-
387	BeCl⁺	beryllium monochloride cation	becl+
388	BF	Boron monofluoride	bf
389	BF^-	Boron monofluoride anion	bf-
390	BF⁺	Boron monofluoride cation	bf+
391	AlF	Aluminum monofluoride	alf
392	AlF^-	Aluminum monofluoride anion	alf-
393	AlF⁺	Aluminum monofluoride cation	alf+
394	BCl	boron monochloride	bcl
395	BCl^-	boron monochloride anion	bcl-
396	BCl⁺	boron monochloride cation	bcl+
397	AlCl	Aluminum monochloride	alcl
398	AlCl^-	aluminum monochloride anion	alcl-
399	AlCl⁺	aluminum monochloride cation	alcl+
400	ScF	Scandium monofluoride	scf
401	BBr	Boron monobromide	bbr
402	AlBr	Aluminum monobromide	albr
403	AlI	Aluminum monoiodide	ali
404	GaBr	Gallium monobromide	gabr
405	CF^-	carbon monofluoride anion	cf-
406	CF⁺	carbon monofluoride cation	cf+
407	CCl	carbon monochloride	ccl
408	CCl^-	carbon monochloride anion	ccl-
409	CCl⁺	carbon monochloride cation	ccl+
410	SiF⁺	silicon monofluoride cation	sif+
411	SiCl^-	silicon monochloride anion	sicl-
412	SiCl⁺	silicon monochloride cation	sicl+
413	GeF⁺	Germanium monofluoride cation	gef+
414	GeCl⁺	Germanium monochloride cation	gecl+
415	NF	nitrogen fluoride	nf
416	NF^-	nitrogen monofluorine anion	nf-
417	NF⁺	nitrogen monofluoirde cation	nf+
418	PF	phosphorus monofluoride	pf
419	PF^-	phosphorus monofluoride anion	pf-
420	PF⁺	phosphorus monofluoride cation	pf+
421	PCl	phosphorus chloride	pcl
422	PCl^-	phosphorus monochloride anion	pcl-
423	PCl⁺	phosphorus monochloride cation	pcl+
424	SbF	Antimony monofluoride	sbf
425	SbCl	Antimony monochloride	sbcl
426	FO^-	flourine oxide anion	fo-
427	FO⁺	fluorine monoxide cation	fo+
428	ClO^-	chlorine monoxide anion	clo-
429	SF^-	sulfur monofluoride anion	sf-
430	SCl^-	sulfur monochloride anion	scl-
431	BrO^-	Bromine monoxide anion	bro-
432	BrCl	Bromine monochloride	brcl
433	F₂	Fluorine diatomic	f2
434	ClF	Chlorine monofluoride	clf
435	ClF^-	clorine monofluoride anion	clf-
436	Cl₂	Chlorine diatomic	cl2
437	BrF	Bromine monofluoride	brf
438	BrF^-	bromine fluoride anion	brf-
439	BrF⁺	bromine fluoride cation	brf+
440	BrCl^-	bromine chloride anion	brcl-
441	BrCl⁺	bromine chloride cation	brcl+
442	IF	Iodine monofluoride	if
443	Br₂	Bromine diatomic	br2
444	ICl	Iodine monochloride	icl
445	IBr	Iodine monobromide	ibr
446	I₂	Iodine diatomic	i2
447	HCF	Fluoromethylene	hcf
448	HCCl	Chloromethylene	hccl
449	HSiF	fluorosilylene	hsif
450	HSiCl	Chlorosilylene	hsicl
451	HSiBr	monobromosilylene	hsibr
452	CHBr	bromomethylene	chbr
453	HOF	Hypofluorous acid	hfo
454	DOCl	Hypochlorous acid-d	docl
455	HOCl	hypochlorous acid	hocl
456	HOBr	Hypobromous acid	hobr
457	HOI	Hypoiodous acid	hoi
458	F₂H⁺	Fluorine, protonated	f2h+
459	FHF	Hydrogen difluoride	fhf
460	FHF^-	Hydrogen difluoride anion	fhf-
461	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
462	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
463	Cl₂H⁺	Chlorine, protonated	cl2h+
464	CH₂F⁺	fluoromethyl cation	ch2f+
465	CH₂Cl⁺	chloromethyl cation	ch2cl+
466	NH₂F	monofluoroamine	nh2f
467	NH₂Cl	chloramine	nh2cl
468	H₂F₂	Hydrogen fluoride dimer	h2f2
469	CD₃F	methylfluoride-d3	cd3f
470	CH₃F	Methyl fluoride	ch3f
471	CD₃Cl	methyl chloride d3	cd3cl
472	CH₃Cl	Methyl chloride	ch3cl
473	SiH₃F	monofluorosilane	sih3f
474	SiH₃Cl	chlorosilane	sih3cl
475	GeH₃F	monofluorogermane	geh3f
476	GeH₃Cl	monochlorogermane	geh3cl
477	SiH₃Br	bromosilane	sih3br
478	CH₃I	methyl iodide	ch3i
479	SiH₃I	Silyl Iodide	sih3i
480	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
481	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
482	NH₄Cl	Ammonium chloride	nh4cl
483	LiNe⁺	Lithium Neon cation	line+
484	Ne₂	Neon diatomic	ne2
485	Ar₂	Argon diatomic	ar2
486	Li₃⁺	Lithium trimer cation	li3+
487	C₃⁺	carbon trimer cation	c3+
488	SiC₂	Silicon dicarbide	sic2
489	C₃H₃	Propargyl radical	propargyl
490	C₃H₄	cyclopropene	cprop
491	CH₂CCH₂	allene	allene
492	CH₃CCH	propyne	propyne
493	C₃H₅⁺	Allyl cation	allyl+
494	Zn(CH₃)₂	dimethyl zinc	dmz
495	C₃H₆	Cyclopropane	c3h6
496	CH₂CHCH₃	Propene	propene
497	C₃H₇⁺	cyclopropane, protonated	c3h7+
498	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
499	C₃H₈	Propane	propane
500	SiH₂(CH₃)₂	dimethylsilane	dms

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

Helium atom

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li^-

Lithium atom anion

li-

Na⁺

Sodium atom cation

na+

Copper atom

Cu^-

Copper atom anion

cu-

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Magnesium atom

Calcium atom

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

ZnH⁺

Zinc, protonated

znh+

BeH₂

beryllium dihydride

beh2

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Ge⁺

Germanium cation

ge+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂

silicon dihydride

sih2

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄

Methane

ch4

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₂D₂

silane-d2

sih2d2

SiH₄

Silane

sih4

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

NH₃

Ammonia

nh3

PH₃

Phosphine

ph3

AsH₃

Arsine

ash3

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄⁺

ammonium cation

nh4+

PH₄⁺

phosphonium cation

ph4+

Chromium atom

Hydroxyl-d

100

Mercapto-d

101

HSe^-

selenium monohydride anion

hse-

102

D₂O

Deuterium oxide

d2o

103

H₂O

Water

h2o

104

HDO

Water-d1

hdo

105

D₂S

Hydrogen sulfide-d2

d2s

106

H₂S

Hydrogen sulfide

h2s

107

H₂Te

Hydrogen Telluride

h2te

108

H₃O⁺

hydronium cation

h3o+

109

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

110

F^-

Fluorine atom anion

111

Manganese atom

112

Iodine atom

iodine

113

Hydrofluoric acid-d

114

Hydrogen fluoride

115

DCl

Hydrochloric acid-d

dcl

116

HCl

Hydrogen chloride

hcl

117

HBr

hydrogen bromide

hbr

118

Hydrogen iodide

119

HI⁺

Hydrogen iodide cation

hi+

120

H₂F⁺

dihydrogen fluoride cation

h2f+

121

H₂Br⁺

protonated hydrogen bromide

h2br+

122

H₂I⁺

Iodonium

h2i+

123

Neon atom

124

Ne^-

Neon atom anion

ne-

125

Argon atom

126

Ar^-

Argon atom anion

ar-

127

Iron atom

128

Xenon atom

129

HeLi⁺

Helium Lithium cation

heli+

130

NeH⁺

neon hydrogen cation

neh+

131

KrH⁺

Protonated Krypton

krh+

132

XeH⁺

Xenon, protonated

xeh+

133

H₂Ar

H2 Ar dimer

h2ar

134

Cobalt atom

cobalt

135

Nickel atom

136

Li₂

Lithium diatomic

li2

137

Li₂^-

lithium diatomic anion

li2-

138

NaLi

lithium sodium

lina

139

NaLi^-

lithium sodium anion

lina-

140

NaLi⁺

lithium sodium cation

lina+

141

LiK

Lithium Potassium

lik

142

Na₂

Sodium diatomic

na2

143

NaK

Sodium Potassium

nak

144

K₂

Potassium diatomic

145

Cu₂

Copper diatomic

cu2

146

Be₂

Beryllium diatomic

be2

147

Be₂⁺

Beryllium diatomic cation

be2+

148

BeMg

Beryllium Magnesium

bemg

149

Mg₂

Magnesium diatomic

mg2

150

Mg₂^-

magnesium diatomic anion

mg2-

151

Mg₂⁺

magnesium diatomic cation

mg2+

152

Ca₂

Calcium diatomic

ca2

153

LiAl

Lithium Aluminum

lial

154

B₂^-

Boron diatomic anion

b2-

155

Al₂

Aluminum diatomic

al2

156

Al₂^-

aluminum diatomic anion

al2-

157

Al₂⁺

aluminum diatomic cation

al2+

158

LiBH₄

Lithium borohydride

libh4

159

B₂H₄

Diborane(4) D2d

b2h4

160

HBHHBH

Diborane(4) C2V

hbhhbh

161

B₂H₆

Diborane

b2h6

162

Al₂H₆

dialane

al2h6

163

Ga₂H₆

digallane

ga2h6

164

BC⁺

boron monocarbide cation

bc+

165

C₂

Carbon diatomic

166

C₂^-

carbon diatomic anion

c2-

167

Si₂

Silicon diatomic

si2

168

Si₂^-

silcon diatomic anion

si2-

169

Si₂⁺

silcon diatomic cation

si2+

170

C₂H^-

Ethynyl anion

c2h-

171

C₂H⁺

Ethynyl cation

c2h+

172

ZnCH₂

Zinc methylene

znch2

173

C₂H₂

Acetylene

c2h2

174

CCH₂

vinylidene

175

Si₂H₂

disilyne

si2h2

176

CH₃Li

methyl lithium

ch3li

177

CuCH₃

monomethyl copper

cuch3

178

ZnCH₃

Zinc monomethyl

znch3

179

CH₂BH

methyleneborane

ch2bh

180

C₂H₃^-

vinyl anion

c2h3-

181

C₂H₄

Ethylene

c2h4

182

Si₂H₄

Disilene

si2h4

183

CH₃BH₂

methylborane

ch3bh2

184

C₂H₅^-

Ethyl anion

c2h5-

185

C₂H₅⁺

Ethyl cation

c2h5+

186

C₂H₆

Ethane

c2h6

187

CH₃SiH₃

methyl silane

ch3sih3

188

Si₂H₆

disilane

si2h6

189

GeH₃CH₃

methyl germane

geh3ch3

190

C₂H₇⁺

Ethane, protonated

c2h7+

191

BeN⁺

Beryllium mononitride cation

ben+

192

BN^-

boron nitride anion

bn-

193

AlN^-

aluminum mononitride anion

aln-

194

AlN⁺

aluminum mononitride cation

aln+

195

BN⁺

boron nitride cation

bn+

196

AlN

Aluminum nitride

aln

197

CN^-

cyanide anion

cn-

198

CN⁺

Cyano cation

cn+

199

Carbon monophosphide

200

CP^-

carbon monophosphide anion

cp-

201

CP⁺

carbon monophosphide cation

cp+

202

SiN

Silicon nitride

sin

203

SiN^-

silicon mononitride anion

sin-

204

SiN⁺

silicon mononitride cation

sin+

205

TiN

Titanium mononitride

tin

206

N₂

Nitrogen diatomic

207

Phosphorus mononitride

208

PN^-

phosphorus nitride anion

pn-

209

PN⁺

phosphorus nitride cation

pn+

210

P₂

Phosphorus diatomic

211

P₂^-

phosphorus diatomic anion

p2-

212

P₂⁺

phosphorus diatomic cation

p2+

213

AsN

Arsenic mononitride

asn

214

AsP

Arsenic monophosphide

asp

215

SbN

Antimony nitride

sbn

216

As₂

Arsenic diatomic

as2

217

HNC

hydrogen isocyanide

hnc

218

HCN

Hydrogen cyanide

hcn

219

HCN^-

Hydrogen cyanide anion

hcn-

220

HCP

Phosphaethyne

hcp

221

NNH

Dinitrogen monohydride

nnh

222

NNH⁺

Dinitrogen monohydride cation

nnh+

223

HPO

Hydrogen phosphorus oxide

hpo

224

LiNH₂

lithium amide

linh2

225

HBNH

Boranimine

hbnh

226

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

227

HCNH⁺

N-protonated HCN

hcnh+

228

H₂NN

Isodiazene

h2nn

229

N₂H₂

(E)-diazene

n2h2

230

N₂H₂

(Z)-Diazene

n2h2z

231

CH₂NH

Methanimine

ch3n

232

CHNH₂

aminomethylene

chnh2

233

CH₂PH

Phosphaethene

ch3p

234

BH₂NH₂

Boranamine

bh2nh2

235

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

236

N₂H₄

Hydrazine

n2h4

237

P₂H₄

Diphosphine

p2h4

238

CH₃NH₂

methyl amine

ch3nh2

239

CH₃PH₂

Methyl phosphine

ch3ph2

240

SiH₃NH₂

Silane, amino

sih3nh2

241

N₂H₅⁺

protonated hydrazine

n2h5+

242

BH₃PH₃

borane phosphine

bh3ph3

243

BH₃NH₃

borane ammonia

bh3nh3

244

CH₃NH₃⁺

protonated methylamine

ch3nh3+

245

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

246

NH₃NH₃

Ammonia Dimer

nh3nh3

247

N₂H₇⁺

ammonia ammonium dimer

n2h7+

248

LiO^-

lithium oxide anion

lio-

249

NaO^-

sodium oxide anion

nao-

250

NaO⁺

sodium oxide cation

nao+

251

CuO

Copper Monoxide

cuo

252

BeO

beryllium oxide

beo

253

BeS

beryllium sulfide

bes

254

MgO

magnesium oxide

mgo

255

MgO^-

magnesium oxide anion

mgo-

256

MgO⁺

magnesium oxide cation

mgo+

257

CaO

Calcium monoxide

cao

258

MgS

magnesium sulfide

mgs

259

MgS^-

magnesium sulfide anion

mgs-

260

MgS⁺

magnesium sulfide cation

mgs+

261

CaS

Calcium sulfide

cas

262

ZnO

zinc monoxide

zno

263

ZnS

Zinc sulfide

zns

264

BeS^-

Beryllium monosulfide anion

bes-

265

BeS⁺

Beryllium monosulfide cation

bes+

266

AlO

Aluminum monoxide

alo

267

AlO^-

Aluminum monoxide anion

alo-

268

AlO⁺

aluminum monoxide cation

alo+

269

boron sulfide

270

BS^-

boron monosulfide anion

bs-

271

BS⁺

boron monosulfide cation

bs+

272

AlS

Aluminum sulfide

als

273

AlS^-

aluminum monosulfide anion

als-

274

AlS⁺

aluminum monosulfide cation

als+

275

BO⁺

boron monoxide cation

bo+

276

Carbon monoxide

277

carbon monosulfide

278

CS^-

carbon monosulfide anion

cs-

279

CS⁺

carbon monosulfide cation

cs+

280

SiO

Silicon monoxide

sio

281

SiO^-

silicon monoxide anion

sio-

282

SiO⁺

silicon monoxide cation

sio+

283

SiS

silicon monosulfide

sis

284

SiS^-

silicon monosulfide anion

sis-

285

SiS⁺

silicon monosulfide cation

sis+

286

CSe

Carbon monoselenide

cse

287

CSe^-

Carbon monoselenide anion

cse-

288

CSe⁺

Carbon monoselenide cation

cse+

289

GeO

Germanium monoxide

geo

290

GeS

Germanium monosulfide

ges

291

SiSe

Silicon Monoselenide

sise

292

GeSe

Germanium monoselenide

gese

293

NO⁺

nitric oxide cation

no+

294

NS⁺

nitrogen sulfide cation

ns+

295

PO^-

phosphorus monoxide anion

po-

296

PO⁺

phosphorus monoxide cation

po+

297

PS^-

phosphorus monosulfide anion

ps-

298

PS⁺

phosphorus monosulfide cation

ps+

299

O₂^--

dioxygen dianion

o2--

300

SO^-

sulfur monoxide anion

so-

301

S₂^-

sulfur diatomic anion

s2-

302

S₂⁺

sulfur diatomic cation

s2+

303

SeO^-

selenium monoxide anion

seo-

304

SeO⁺

selenium monoxide cation

seo+

305

SeS

Selenium monosulfide

ses

306

SeS^-

selenium monosulfide anion

ses-

307

SeS⁺

selenium monosulfide cation

ses+

308

Se₂^-

selenium diatomic anion

se2-

309

Se₂⁺

selenium diatomic cation

se2+

310

LiOH

lithium hydroxide

lioh

311

NaOH

sodium hydroxide

naoh

312

KOH

Potassium hydroxide

koh

313

MgOH

magnesium hydroxide

mgoh

314

CaOH

Calcium monohydroxide

caoh

315

HBO

Boron hydride oxide

hbo

316

HBS

hydrogen boron sulfide

hbs

317

COH⁺

Carbon Monoxide, protonated

coh+

318

HCS

Thioformyl radical

hcs

319

HCS^-

Thioformyl anion

hcs-

320

HNS

Sulfur imide

hns

321

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

322

H₂CO

Formaldehyde

h2co

323

HOCH

hydroxycarbene

hoch

324

H₂CS

Thioformaldehyde

h2cs

325

H₂CSe

Selenoformaldehyde

h2cse

326

H₂O₂

Hydrogen peroxide

h2o2

327

H₂OO

water oxide

h2oo

328

HOSH

hydrogen thioperoxide

hosh

329

H₂S₂

Disulfane

h2s2

330

H₂Se₂

hydrogen diselenide

h2se2

331

CH₂OH⁺

hydroxymethyl cation

ch2oh+

332

CH₃O

Methoxy radical

ch3o

333

CH₃O^-

methoxy anion

ch3o-

334

CH₃S

thiomethoxy

ch3s

335

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

336

NH₂OH

hydroxylamine

nh2oh

337

NH₃O

Ammonia Oxide

nh3o

338

H₂POH

Phosphinous acid

h2poh

339

H₃PO

Phosphine oxide

h3po

340

NH₂SH

Thiohydroxylamine

nh2sh

341

NH₃S

sulfidoazane

nh3s

342

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

343

CH₃OH

Methyl alcohol

ch3oh

344

CH₃SH

Methanethiol

ch3sh

345

SiH₃OH

silanol

sih3oh

346

CH₃SeH

Methane selenol

ch3seh

347

H₂OH₂O

water dimer

h2oh2o

348

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

349

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

350

H₂ONH₃

Water Ammonia Dimer

h2onh3

351

H₅O₂⁺

Dihydroxonium ion

h5o2+

352

LiF

lithium fluoride

lif

353

LiCl

lithium chloride

licl

354

LiCl^-

lithium chloride anion

licl-

355

LiCl⁺

lithium chloride cation

licl+

356

NaF

sodium fluoride

naf

357

NaF^-

sodium fluoride anion

naf-

358

Potassium Fluoride

359

NaCl

Sodium Chloride

nacl

360

NaCl^-

sodium chloride anion

nacl-

361

NaCl⁺

sodium chloride cation

nacl+

362

KCl

Potassium Chloride

kcl

363

CuF

Copper monofluoride

cuf

364

LiBr

Lithium Bromide

libr

365

LiBr^-

lithium bromide anion

libr-

366

LiBr⁺

lithium bromide cation

libr+

367

CuCl

Copper monochloride

cucl

368

NaBr

Sodium Bromide

nabr

369

NaBr^-

sodium bromide anion

nabr-

370

NaBr⁺

sodium bromide cation

nabr+

371

KBr

Potassium Bromide

kbr

372

LiI

Lithium Iodide

lii

373

NaI

Sodium Iodide

nai

374

Potassium Iodide

375

BeF

Beryllium monofluoride

bef

376

BeCl

beryllium monochloride

becl

377

MgF

Magnesium monofluoride

mgf

378

MgF^-

magnesium fluoride anion

mgf-

379

MgF⁺

magnesium fluoride cation

mgf+

380

CaF

Calcium monofluoride

caf

381

MgCl

magnesium monochloride

mgcl

382

MgCl^-

magnesium monochloride anion

mgcl-

383

MgCl⁺

magnesium monochloride cation

mgcl+

384

ZnF^-

Zinc monofluoride anion

znf-

385

ZnF⁺

Zinc monofluoride cation

znf+

386

BeCl^-

beryllium monochloride anion

becl-

387

BeCl⁺

beryllium monochloride cation

becl+

388

Boron monofluoride

389

BF^-

Boron monofluoride anion

bf-

390

BF⁺

Boron monofluoride cation

bf+

391

AlF

Aluminum monofluoride

alf

392

AlF^-

Aluminum monofluoride anion

alf-

393

AlF⁺

Aluminum monofluoride cation

alf+

394

BCl

boron monochloride

bcl

395

BCl^-

boron monochloride anion

bcl-

396

BCl⁺

boron monochloride cation

bcl+

397

AlCl

Aluminum monochloride

alcl

398

AlCl^-

aluminum monochloride anion

alcl-

399

AlCl⁺

aluminum monochloride cation

alcl+

400

ScF

Scandium monofluoride

scf

401

BBr

Boron monobromide

bbr

402

AlBr

Aluminum monobromide

albr

403

AlI

Aluminum monoiodide

ali

404

GaBr

Gallium monobromide

gabr

405

CF^-

carbon monofluoride anion

cf-

406

CF⁺

carbon monofluoride cation

cf+

407

CCl

carbon monochloride

ccl

408

CCl^-

carbon monochloride anion

ccl-

409

CCl⁺

carbon monochloride cation

ccl+

410

SiF⁺

silicon monofluoride cation

sif+

411

SiCl^-

silicon monochloride anion

sicl-

412

SiCl⁺

silicon monochloride cation

sicl+

413

GeF⁺

Germanium monofluoride cation

gef+

414

GeCl⁺

Germanium monochloride cation

gecl+

415

nitrogen fluoride

416

NF^-

nitrogen monofluorine anion

nf-

417

NF⁺

nitrogen monofluoirde cation

nf+

418

phosphorus monofluoride

419

PF^-

phosphorus monofluoride anion

pf-

420

PF⁺

phosphorus monofluoride cation

pf+

421

PCl

phosphorus chloride

pcl

422

PCl^-

phosphorus monochloride anion

pcl-

423

PCl⁺

phosphorus monochloride cation

pcl+

424

SbF

Antimony monofluoride

sbf

425

SbCl

Antimony monochloride

sbcl

426

FO^-

flourine oxide anion

fo-

427

FO⁺

fluorine monoxide cation

fo+

428

ClO^-

chlorine monoxide anion

clo-

429

SF^-

sulfur monofluoride anion

sf-

430

SCl^-

sulfur monochloride anion

scl-

431

BrO^-

Bromine monoxide anion

bro-

432

BrCl

Bromine monochloride

brcl

433

F₂

Fluorine diatomic

434

ClF

Chlorine monofluoride

clf

435

ClF^-

clorine monofluoride anion

clf-

436

Cl₂

Chlorine diatomic

cl2

437

BrF

Bromine monofluoride

brf

438

BrF^-

bromine fluoride anion

brf-

439

BrF⁺

bromine fluoride cation

brf+

440

BrCl^-

bromine chloride anion

brcl-

441

BrCl⁺

bromine chloride cation

brcl+

442

Iodine monofluoride

443

Br₂

Bromine diatomic

br2

444

ICl

Iodine monochloride

icl

445

IBr

Iodine monobromide

ibr

446

I₂

Iodine diatomic

447

HCF

Fluoromethylene

hcf

448

HCCl

Chloromethylene

hccl

449

HSiF

fluorosilylene

hsif

450

HSiCl

Chlorosilylene

hsicl

451

HSiBr

monobromosilylene

hsibr

452

CHBr

bromomethylene

chbr

453

HOF

Hypofluorous acid

hfo

454

DOCl

Hypochlorous acid-d

docl

455

HOCl

hypochlorous acid

hocl

456

HOBr

Hypobromous acid

hobr

457

HOI

Hypoiodous acid

hoi

458

F₂H⁺

Fluorine, protonated

f2h+

459

FHF

Hydrogen difluoride

fhf

460

FHF^-

Hydrogen difluoride anion

fhf-

461

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

462

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

463

Cl₂H⁺

Chlorine, protonated

cl2h+

464

CH₂F⁺

fluoromethyl cation

ch2f+

465

CH₂Cl⁺

chloromethyl cation

ch2cl+

466

NH₂F

monofluoroamine

nh2f

467

NH₂Cl

chloramine

nh2cl

468

H₂F₂

Hydrogen fluoride dimer

h2f2

469

CD₃F

methylfluoride-d3

cd3f

470

CH₃F

Methyl fluoride

ch3f

471

CD₃Cl

methyl chloride d3

cd3cl

472

CH₃Cl

Methyl chloride

ch3cl

473

SiH₃F

monofluorosilane

sih3f

474

SiH₃Cl

chlorosilane

sih3cl

475

GeH₃F

monofluorogermane

geh3f

476

GeH₃Cl

monochlorogermane

geh3cl

477

SiH₃Br

bromosilane

sih3br

478

CH₃I

methyl iodide

ch3i

479

SiH₃I

Silyl Iodide

sih3i

480

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

481

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

482

NH₄Cl

Ammonium chloride

nh4cl

483

LiNe⁺

Lithium Neon cation

line+

484

Ne₂

Neon diatomic

ne2

485

Ar₂

Argon diatomic

ar2

486

Li₃⁺

Lithium trimer cation

li3+

487

C₃⁺

carbon trimer cation

c3+

488

SiC₂

Silicon dicarbide

sic2

489

C₃H₃

Propargyl radical

propargyl

490

C₃H₄

cyclopropene

cprop

491

CH₂CCH₂

allene

492

CH₃CCH

propyne

493

C₃H₅⁺

Allyl cation

allyl+

494

Zn(CH₃)₂

dimethyl zinc

dmz

495

C₃H₆

Cyclopropane

c3h6

496

CH₂CHCH₃

Propene

propene

497

C₃H₇⁺

cyclopropane, protonated

c3h7+

498

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

499

C₃H₈

Propane

propane

500

SiH₂(CH₃)₂

dimethylsilane

dms

501

Si₃H₈

trisilane

si3h8

502

NaCN

Sodium Cyanide

nacn

503

CuCN

Copper cyanide

cucn

504

AlCN

Aluminum monocyanide

alcn

505

AlNC

Aluminum isocyanide

alnc

506

CN₂

3H-Diazirin-3-ylidene

cn2

507

N₃^-

azide anion

n3-

508

HCNN

diazomethyl radical

hcnn

509

HNCNH

diiminomethane

hncnh

510

CH₂N₂

diazirine

ch2n2

511

CH₂NN

diazomethane

ch2nn

512

NH₂CN

cyanamide

513

HNNNH⁺

1,2-Triazadienium

n2h3+

514

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

515

CH₃CN

Acetonitrile

ch3cn

516

CH₃NC

methyl isocyanide

ch3nc

517

CHNCH₂

2H-Azirine

c157164

518

CHNHCH

1H-Azirine

chnhch

519

H₂CCNH

Ethenimine

ch2cnh

520

H₂CNCH

methyleneaminomethylene

ch2nch

521

HCCNH₂

Ethynamine

hccnh2

522

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

523

NCNH₃⁺

Cyanamide, protonated

ncnh3+

524

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

525

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

526

CH₂CHNH

vinylazine

ch2chnh

527

NHCHNH₂

aminomethanimine

cn2h4

528

C₂H₅N

Aziridine

c2h5n

529

CH₂CHNH₂

aminoethene

530

CH₂NCH₃

N-methylmethanimine

nmm

531

CH₃CHNH

ethanimine

532

NH₂BHNH₂

diaminoborane

nh2bhnh2

533

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

534

C₂H₆N⁺

aziridine, protonated

c2h6n+

535

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

536

CH₃CH₂NH₂

Ethylamine

etam

537

CH₃NHCH₃

Dimethylamine

ch3nhch3

538

CH₃PHCH₃

dimethylphosphine

ch3phch3

539

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

540

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

541

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

542

Li₂O

dilithium oxide

li2o

543

Li₂S

dilithium sulfide

li2s

544

Na₂O

disodium monoxide

na2o

545

Na₂S

Sodium sulfide

na2s

546

CNO^-

fulminate

cno-

547

NCO^-

cyanate

nco-

548

SCN^-

thiocyanide anion

scn-

549

BO₂

Boron dioxide

bo2

550

BO₂^-

Boron dioxide anion

bo2-

551

N₂O

Nitrous oxide

n2o

552

NNS

Nitrogen sulfide

nns

553

PPO

Phosphorus oxide phosphide

ppo

554

CO₂

Carbon dioxide

co2

555

OCS

Carbonyl sulfide

cos

556

SiO₂

silicon dioxide

sio2

557

CS₂

Carbon disulfide

cs2

558

CS₂⁺

Carbon disulfide cation

cs2+

559

TiO₂

Titanium dioxide

tio2

560

SiS₂

Silicon disulfide

sis2

561

GeO₂

Germanium dioxide

geo2

562

OCSe

Carbonyl selenide

ocse

563

SCSe

Carbon sulfide selenide

scse

564

GeS₂

Germanium disulfide

ges2

565

CSe₂

Carbon diselenide

cse2

566

SCTe

Carbon sulfide Telluride

scte

567

PO₂

Phosphorus dioxide

po2

568

PO₂^-

Phosphorus dioxide anion

po2-

569

O₃

Ozone

570

O₃^-

Ozone anion

o3-

571

SO₂^-

Sulfur dioxide anion

so2-

572

SO₂⁺

Sulfur dioxide cation

so2+

573

SSO

Disulfur monoxide

sso

574

S₃

Sulfur trimer

575

SeO₂

Selenium dioxide

seo2

576

TeO₂

Tellurium Dioxide

teo2

577

CS₂H⁺

Carbon disulfide, protonated

cs2h+

578

HCNO

fulminic acid

hcno

579

HNCO

Isocyanic acid

hnco

580

HOCN

cyanic acid

hocn

581

HNCS

Isothiocyanic acid

hncs

582

HSCN

thiocyanic acid

hscn

583

HCO₂^-

formate anion

hco2-

584

HNNO

nitrosoazane

hnno

585

HNNO⁺

Nitrous oxide, N-protonated

hnno+

586

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

587

HNO₂

Nitrous acid

hno2

588

O₃H⁺

protonated ozone

o3h+

589

SO₂H⁺

protonated sulfur dioxide

so2h+

590

C₂H₂O

Oxirene

oxirene

591

CH₂CO

Ketene

ch2co

592

HCCOH

ethynol

hccoh

593

CH₂CS

Thioketene

ch2cs

594

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

595

NH₂NO

Nitrosamide

nh2no

596

CH₂O₂

Dioxirane

diox

597

H₂COO

Dioxymethyl radical

h2coo

598

H₂COO⁺

dioxymethyl cation

h2coo+

599

HCOOH

Formic acid

ch2o2

600

H₂O₃

Hydrogen trioxide

h2o3

601

HSSSH

trisulfane

hsssh

602

NaOCH₃

Sodium methoxide

naoch3

603

CH₂BOH

hydroxy(methylene)borane

ch2boh

604

BH₃CO

Borane carbonyl

bh3co

605

CH₃BO

Borane, methyloxo-

ch3bo

606

CH₂COH⁺

ketene, protonated

ch2coh+

607

CH₃CO

Acetyl radical

ch3co

608

CH₃CO⁺

acetyl cation

ch3co+

609

CH₂NOH

formaldoxime

ch2noh

610

CH₃NO

nitrosomethane

ch3no

611

CHONH₂

formamide

612

CNOH₃

1,2-oxaziridine

cnoh3

613

HOCHNH

hydroxymethylimine

hochnh

614

CHSNH₂

thioformamide

chsnh2

615

NHCHSH

Methanimidothioic acid

nhchsh

616

CH₃OO

methylperoxy radical

ch3oo

617

CH₃OO^-

methylperoxy anion

ch3oo-

618

C₂H₄O

Ethylene oxide

c2h4o

619

CH₂CHOH

ethenol

ch2choh

620

CH₃CHO

Acetaldehyde

ch3cho

621

C₂H₄S

Thiirane

thiirane

622

CH₂CHSH

Ethenethiol

ch2chsh

623

CH₃CHS

Thioacetaldehyde

ch3chs

624

H₂CONH₂⁺

protonated formamide

h2conh2+

625

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

626

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

627

CH₂(OH)₂

methanediol

ch2o2h2

628

CH₃OOH

Methyl peroxide

ch3ooh

629

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

630

HSCH₂SH

Methanedithiol

ch4s2

631

H₂OH₂CO

water formaldehyde dimer

h2oh2co

632

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

633

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

634

NH₂CH₂OH

aminomethanol

nh2ch2oh

635

CH₃CH₂OH

Ethanol

etoh

636

CH₃OCH₃

Dimethyl ether

meome

637

CH₃CH₂SH

ethanethiol

etsh

638

CH₃SCH₃

Dimethyl sulfide

mesme

639

CH₃SeCH₃

dimethylselenide

dmse

640

CH₃OHH₂O

methanol water dimer

ch3ohh2o

641

H₂OCH₃OH

water methanol dimer

h2och3oh

642

CNF

iso cyanogen fluoride

cnf

643

FCN

Cyanogen fluoride

fcn

644

ClCN

chlorocyanogen

clcn

645

BrCN

Cyanogen bromide

brcn

646

FBO

Boron monofluoride monoxide

fbo

647

BeF₂

Beryllium fluoride

bef2

648

MgF₂

Magnesium fluoride

mgf2

649

BeCl₂

Beryllium chloride

becl2

650

MgCl₂

Magnesium dichloride

mgcl2

651

CaCl₂

Calcium Chloride

cacl2

652

ZnCl₂

Zinc dichloride

zncl2

653

BeBr₂

Beryllium bromide

bebr2

654

CaBr₂

Calcium dibromide

cabr2

655

CaF₂

Calcium difluoride

caf2

656

FCO⁺

Carbonyl fluoride cation

fco+

657

FNO

Nitrosyl fluoride

fno

658

ClNO

Nitrosyl chloride

clno

659

FNS

Thionitrosyl fluoride

fns

660

FSN

Thiazyl fluoride

fsn

661

OPCl

Phosphorus oxychloride

opcl

662

BrNO

Nitrosyl bromide

brno

663

INO

Nitrosyl iodide

ino

664

CF₂

Difluoromethylene

cf2

665

CFCl

chlorofluoromethylene

cfcl

666

CCl₂

dichloromethylene

ccl2

667

SiCl₂

Dichlorosilylene

sicl2

668

GeF₂

Germanium difluoride

gef2

669

GeCl₂

Germanium dichloride

gecl2

670

CBr₂

dibromomethylene

cbr2

671

FOO

Dioxygen monofluoride radical

foo

672

ClOO

chloroperoxy radical

cloo

673

ClS₂

Sulfur chloride

cls2

674

NF₂

Difluoroamino radical

nf2

675

PF₂⁺

Phosphorus difluoride cation

pf2+

676

FClO

chlorosyl fluoride

fclo

677

F₂O

Difluorine monoxide

f2o

678

ClOF

Chlorine hypofluorite

clof

679

SF₂

sulfur difluoride

sf2

680

Cl₂O

Dichlorine monoxide

cl2o

681

SCl₂

Sulfur dichloride

scl2

682

SeF₂

Selenium difluoride

sef2

683

BrOCl

Bromine hypochlorite

brocl

684

SeCl₂

Selenium Dichloride

secl2

685

SBr₂

Sulfur dibromide

sbr2

686

SeBr₂

Selenium dibromide

sebr2

687

BrOBr

Bromine oxide

brobr

688

F₃^-

trifluoride anion

f3-

689

Cl₃^-

trichloride anion

cl3-

690

Br₃^-

tribromide anion

br3-

691

SFCl

Sulfur chloride fluoride

sfcl

692

HCCF

Fluoroacetylene

hccf

693

HCCCl

Chloroacetylene

hcccl

694

HCCBr

bromoacetylene

hccbr

695

HFCO

formyl fluoride

hfco

696

BHF₂

Difluoroborane

bhf2

697

BHCl₂

Borane, dichloro-

bhcl2

698

CHF₂⁺

difluoromethyl cation

chf2+

699

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

700

CHCl₂⁺

dichloromethyl cation

chcl2+

701

HOClO

Chlorous acid

hoclo

702

NHF₂

difluoramine

nhf2

703

NHCl₂

dichloroamine

nhcl2

704

CH₂F₂

Methane, difluoro-

ch2f2

705

CH₂FCl

fluorochloromethane

ch2fcl

706

SiH₂F₂

difluorosilane

sih2f2

707

CH₂Cl₂

Methylene chloride

ch2cl2

708

CH₂BrF

Methane, bromofluoro-

ch2fbr

709

CH₂BrCl

Methane, bromochloro-

ch2clbr

710

CH₂FI

fluoroiodomethane

ch2fi

711

CH₂Br₂

dibromomethane

ch2br2

712

CH₂ClI

chloroiodomethane

ch2cli

713

CH₂BrI

bromoiodomethane

ch2bri

714

CH₂I₂

Diiodomethane

ch2i2

715

SiH₂Cl₂

dichlorosilane

sih2cl2

716

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

717

CH₂CHF⁺

fluoroethene cation

ch2chf+

718

C₂H₃Cl

Ethene, chloro-

ch2chcl

719

C₂H₃Br

vinyl bromide

c2h3br

720

C₂H₃I

Vinyl iodide

c2h3i

721

CH₂FOH

fluoromethanol

ch2foh

722

C₂H₅F

fluoroethane

c2h5f

723

CH₃CH₂Cl

Ethyl chloride

c2h5cl

724

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

725

C₂H₅Br

Ethyl bromide

etbr

726

C₂H₅I

Ethyl iodide

c2h5i

727

KrF₂

Krypton difluoride

krf2

728

XeF₂

Xenon difluoride

xef2

729

B₄H₁₀

Tetraborane(10)

b4h10

730

C₄⁺

Carbon tetramer cation

c4+

731

C₄H₂

Diacetylene

c4h2

732

C₂H₃CCH

1-Buten-3-yne

c2h3cch

733

C₄H₄

cyclobutadiene

cbd

734

C₄H₄

Tetrahedrane

c4h4

735

H₂CCCCH₂

Butatriene

h2cccch2

736

C₄H₆

1-Methylcyclopropene

c3100047

737

C₄H₆

Cyclobutene

c822355

738

C₄H₆

Methylenecyclopropane

c6142730

739

CH₂CCHCH₃

1,2-Butadiene

butad12

740

CH₂CHCHCH₂

1,3-Butadiene

c106990

741

CH₃CCCH₃

2-Butyne

c503173

742

CHCCH₂CH₃

1-Butyne

c107006

743

C₄H₈

methylcyclopropane

mcp

744

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

745

CH₂CHCH₂CH₃

1-Butene

bute1

746

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

747

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

748

B(CH₃)₃

trimethylborane

bme3

749

Al(CH₃)₃

trimethyl aluminum

tma

750

C(CH₃)₃

Tert-butyl radical

tbutyl

751

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

752

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

753

CH₃CH(CH₃)CH₃

Isobutane

isobutane

754

CH₃CH₂CH₂CH₃

Butane

butane

755

SiH(CH₃)₃

trimethylsilane

trimsi

756

Li₃N

trilithium nitride

li3n

757

C₂N₂

Cyanogen

c2n2

758

P₄

Phosphorus tetramer

759

As₄

Arsenic tetramer

as4

760

HCCCN

Cyanoacetylene

hcccn

761

H₂CNCN

cyanamide, methylene

ch2ncn

762

HNCCNH

Ethenediimine

hnccnh

763

C₃H₃N

acrylonitrile

ch2chcn

764

CH₃N₃

methyl azide

ch3n3

765

NH₂CCNH₂

Diaminoacetylene

daa

766

NH₂CH₂CN

Aminoacetonitrile

aan

767

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

768

C₂H₅CN

ethyl cyanide

c2h5cn

769

CH₅N₃

Guanidine

guanidine

770

C₄H₆

Bicyclo[1.1.0]butane

c157335

771

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

772

H₂NCHCHNH₂

diaminoethylene

dae

773

CH₆N₃⁺

guanidinium

ch6n3+

774

C₃H₇N

Cyclopropylamine

cpram

775

CH₇N₃

triaminomethane

tam

776

C₃H₇N

Azetidine

azet

777

C₄H₈

cyclobutane

cbutane

778

C₂H₈N₂

Ethylenediamine

ethdiam

779

CH₃NHNHCH₃

dimethyl hydrazine

dmh

780

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

781

N(CH₃)₃

Trimethylamine

trimeam

782

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

783

P(CH₃)₃

trimethylphosphine

tmp

784

N(SiH₃)₃

trisilylamine

tsa

785

As(CH₃)₃

trimethyl arsine

tmas

786

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

787

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

788

Li₂O₂

dilithium dioxide

li2o2

789

Na₂O₂

disodium dioxide

na2o2

790

K₂O₂

dipotassium dioxide

k2o2

791

C₃O

Tricarbon monoxide

c3o

792

B₂O₂

Diboron dioxide

b2o2

793

ONNO

NO dimer

onno

794

S₂N₂

Disulfur dinitride

s2n2

795

CO₃

Carbon trioxide

co3

796

CO₃^--

carbonate

co3--

797

CS₃^--

Carbonotrithioate

cs3--

798

NO₃

Nitrogen trioxide

no3

799

NO₃^-

nitrate anion

no3-

800

SO₃

Sulfur trioxide

so3

801

SO₃^--

Sulfate dianion

so3--

802

SeO₃

selenium trioxide

seo3

803

S₄

Sulfur tetramer

804

TeO₃

Tellurium trioxide

teo3

805

HNO₃

Nitric acid

hno3

806

NH₂NO₂

nitramide

nh2no2

807

C₂H₂CO

cyclopropenone

c2h2co

808

C₃H₂O

Propadienal

c3h2o

809

HCCCHO

2-propynal

hcccho

810

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

811

H₂CO₃

Carbonic acid

h2co3

812

H₂CS₃

thiocarbonic acid

h2cs3

813

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

814

H₂SO₃

Sulfurous acid

h2so3

815

C₂H₃NO

Nitrosoethylene

c2h3no

816

CH₃NCO

methylisocyante

ch3nco

817

HOCH₂CN

cyanomethanol

hoch2cn

818

CH₃COO^-

acetate anion

ch3coo-

819

CH₃NO₂

Methane, nitro-

ch3no2

820

CH₃ONO

Methyl nitrite

ch3ono

821

NH₂COOH

Carbamic acid

nh2cooh

822

H₃BO₃

Boric acid

h3bo3

823

H₃AlO₃

Aluminum hydroxide

h3alo3

824

H₃CO₃⁺

carbonic acid, protonated

h3co3+

825

C₃H₄O

2-Propyn-1-ol

c107197

826

C₃H₄O

allenol

c9000071

827

C₃H₄O

Cyclopropanone

cpone

828

C₃H₄O

Methylketene

c6004440

829

CH₂CHCHO

Acrolein

c3h4o

830

NH₂CONH₂

Urea

urea

831

NH₂CONH₂⁺

Urea cation

urea+

832

NH₂CSNH₂

Thiourea

thiourea

833

C₂H₄O₂

1,3-dioxetane

c2h4o2

834

CH₃COOH

Acetic acid

ch3cooh

835

CH₃OCHO

methyl formate

ch3ocho

836

CHOCH₂OH

hydroxy acetaldehyde

haa

837

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

838

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

839

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

840

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

841

HCOOHH₂O

Formic acid water dimer

hcoohh2o

842

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

843

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

844

CH₃C(OH)=NH

Ethaninidic acid

eia

845

CH₃CHNOH

Acetaldoxime

acetaldoxime

846

CH₃CONH₂

Acetamide

acetamide

847

HCONHCH₃

N-methylformamide

nmfa

848

CH₃CSNH₂

Ethanethioamide

ch3csnh2

849

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

850

H₂NCOHNH₂⁺

urea, protonated

ureah+

851

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

852

C₃H₅OH

Cyclopropanol

cproh

853

C₃H₆O

2-Propen-1-ol

c107186

854

C₃H₆O

Acetone enol

enol

855

C₃H₆O

Oxetane

oxetane

856

C₃H₆O

Propylene oxide

prox

857

CH₃CH₂CHO

Propanal

propanal

858

CH₃COCH₃

Acetone

acetone

859

C₃H₆S

Thietane

thietane

860

C₃H₆S

Thiirane, methyl-

methiirane

861

CH₃CSCH₃

Thioacetone

ch3csch3

862

C₂H₆O₂

1,2-Ethanediol

ethdiol

863

CH₃OOCH₃

dimethylperoxide

dmp

864

CH₃SOCH₃

Dimethyl sulfoxide

dmso

865

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

866

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

867

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

868

HOCH₂CH₂NH₂

monoethanolamine

mea

869

C₃H₇OH

1-Propanol

proh

870

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

871

CH₃OC₂H₅

Ethane, methoxy-

etome

872

C₃H₇SH

1-Propanethiol

prsh

873

CH₃CHSHCH₃

2-Propanethiol

isoprsh

874

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

875

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

876

Li₂F₂

Lithium fluoride dimer

li2f2

877

Na₂F₂

Sodium Fluoride Dimer

na2f2

878

Na₂Cl₂

Disodium dichloride

na2cl2

879

C₂F₂

difluoroacetylene

c2f2

880

C₂Cl₂

dichloroacetylene

c2cl2

881

FNO₂

Nitryl fluoride

fno2

882

FONO

Nitrosyl hypofluorite

fono

883

ClNO₂

Nitryl chloride

clno2

884

N₂F₂

(Z)-Difluorodiazene

n2f2_z

885

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

886

CF₂O

Carbonic difluoride

f2co

887

CCl₂O

Phosgene

cl2co

888

Cl₂CS

Thiophosgene

cl2cs

889

BF₃

Borane, trifluoro-

bf3

890

AlF₃

Aluminum trifluoride

alf3

891

BClF₂

Chlorodifluoroborane

bclf2

892

AlF₂Cl

Aluminum chloride difluoride

alclf2

893

ScF₃

Scandium trifluoride

ScF3

894

AlFCl₂

Aluminum dichloride fluoride

alcl2f

895

BCl₃

Borane, trichloro-

bcl3

896

GaF₃

Gallium trifluoride

gaf3

897

AlCl₃

Aluminum trichloride

alcl3

898

GaCl₃

Gallium trichloride

gacl3

899

BBr₃

Boron tribromide

bbr3

900

AlBr₃

Aluminum Bromide

albr3

901

ClO₃

Chlorine trioxide

clo3

902

ClO₃^-

chlorate anion

clo3-

903

BrO₃^-

Bromate anion

bro3-

904

CF₃

Trifluoromethyl radical

cf3

905

CCl₃

Trichloromethyl radical

ccl3

906

SiCl₃

trichlorosilyl radical

sicl3

907

SiCl₃⁺

trichlorosilyl cation

sicl3+

908

FOOF

Perfluoroperoxide

foof

909

ClO₂F

Chloryl fluoride

clo2f

910

F₂SO

Thionyl Fluoride

f2so

911

ClOOCl

Dichlorine dioxide

cloocl

912

FSSF

Difluorodisulfane

fssf

913

S₂F₂

Thio-thionyl fluoride

s2f2

914

SOCl₂

thionyl chloride

socl2

915

SSCl₂

Thiothionyl chloride

sscl2

916

SeOCl₂

selenium oxychloride

seocl2

917

PF₃

Phosphorus trifluoride

pf3

918

NCl₃

nitrogen trichloride

ncl3

919

AsF₃

Arsenic trifluoride

asf3

920

PCl₃

Phosphorus trichloride

pcl3

921

SbF₃

Antimony Trifluoride

sbf3

922

AsCl₃

Arsenous trichloride

ascl3

923

SbCl₃

Antimony Trichloride

sbcl3

924

PBr₃

Phosphorus tribromide

pbr3

925

AsBr₃

Arsenic tribromide

asbr3

926

NI₃

Nitrogen triiodide

ni3

927

PI₃

Phosphorus triiodide

pi3

928

ClSSCl

Disulfur dichloride

s2cl2

929

ClF₃

Chlorine trifluoride

clf3

930

BrF₃

Bromine trifluoride

brf3

931

IF₃

iodone trifluoride

if3

932

HClO₃

Chloric Acid

hclo3

933

CHF₃

Methane, trifluoro-

chf3

934

CHF₂Cl

difluorochloromethane

chf2cl

935

SiHF₃

trifluorosilane

sihf3

936

CHFCl₂

fluorodichloromethane

chfcl2

937

CDCl₃

trichloromethane-d

cdcl3

938

CHCl₃

Chloroform

chcl3

939

CHBrF₂

Methane, bromodifluoro-

chbrf2

940

SiHCl₃

Trichlorosilane

sihcl3

941

CHFClBr

fluorochlorobromomethane

chfclbr

942

CHF₂I

difluoroiodomethane

chf2i

943

CHBr₂F

dibromofluoromethane

chbr2f

944

CHFClI

fluorochloroiodomethane

chfcli

945

CHCl₂I

dichloroiodomethane

chcl2i

946

CHBr₃

bromoform

chbr3

947

CHI₃

Iodoform

chi3

948

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

949

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

950

C₂H₂F₂

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

c2h2f2e

951

C₂H₂F₂

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

c2h2f2z

952

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

953

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

954

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

955

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

956

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

957

CHClCHCl

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

chclchcle

958

CHClCHCl

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

chclchclz

959

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

960

CHBrCHBr

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

chbrchbre

961

CHBrCHBr

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

chbrchbrz

962

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

963

CH₃COF

Acetyl fluoride

ch3cof

964

CH₃COCl

Acetyl Chloride

ch3cocl

965

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

966

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

967

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

968

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

969

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

970

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

971

CH₂CFCH₃

2-fluoropropene

2fpro

972

CH₂CHCH₂F

Allyl Fluoride

allylf

973

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

974

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

975

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

976

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

977

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

978

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

979

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

980

CH₂FCH₂CH₃

1-Fluoropropane

prf1

981

CH₃CHFCH₃

2-Fluoropropane

prf2

982

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

983

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

984

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

985

B₅H₉

pentaborane9

b5h9

986

C₅H₄

pentatetraene

ptrene

987

C₅H₅^-

cylopentadienyl anion

c5h5-

988

C₅H₆

1,3-Cyclopentadiene

c542927

989

C₅H₆

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

c78808

990

C₅H₆

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

c2004695

991

C₅H₆

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

c1574409

992

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

993

C₅H₆

Cyclopropylacetylene

c6746947

994

C₅H₆

Propellane

propellane

995

C₅H₇

1,3-pentadienyl radical

pdyl

996

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

997

C₅H₈

1,2-Pentadiene

c591957

998

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

999

C₅H₈

1,3-Pentadiene, (E)-

c2004708

1000

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

1001

C₅H₈

1,4-Pentadiene

c591935

1002

C₅H₈

1-pentyne

a1pentyne

1003

C₅H₈

2,3-Pentadiene

c591968

1004

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1005

C₅H₈

Cyclobutane, methylene-

c1120565

1006

C₅H₈

Cyclopentene

c142290

1007

C₅H₈

Ethenylcyclopropane

c693867

1008

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1009

C₅H₁₀

1-Butene, 2-methyl-

c563462

1010

C₅H₁₀

2-Butene, 2-methyl-

c513359

1011

C₅H₁₀

2-Pentene, (E)-

c646048

1012

C₅H₁₀

2-Pentene, (Z)-

c627203

1013

C₅H₁₀

Cyclopentane

c287923

1014

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1015

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1016

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1017

C₅H₁₂

Butane, 2-methyl-

buta2

1018

C₅H₁₂

Pentane

pentane

1019

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1020

Si(CH₃)₄

tetramethylsilane

tms

1021

N₂O₃

Dinitrogen trioxide

n2o3

1022

C₃H₂N₂

Malononitrile

c3h2n2

1023

CH₂N₄

1H-Tetrazole

1htz

1024

C₃H₃N₂^-

imidizolyl anion

im-

1025

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1026

C₄H₄N^-

pyrrolide anion

c4h4n-

1027

C₃H₄N₂

1H-Pyrazole

1hpyraz

1028

C₃H₄N₂

2H-Imidazole

imid2h

1029

C₃H₄N₂

4H-Imidazole

imid4h

1030

C₄H₅N

(E)-2-Butenenitrile

c627269

1031

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1032

C₄H₅N

2H-pyrrole

pyrrole2

1033

C₄H₅N

3H-pyrrole

pyrrole3

1034

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1035

C₄H₅N

Pyrrole

pyrrole

1036

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1037

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1038

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1039

C₄H₆N⁺

pyrrole, protonated

ppyr

1040

C₃H₆N₂

3-Aminopropionitrile

c151188

1041

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1042

CH₃CH₂CH₂CN

Butanenitrile

c109740

1043

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1044

C₅H₈

Spiropentane

c157404

1045

C₄H₉N

Cyclobutylamine

cbam

1046

C₄H₉N

Pyrrolidine

pyrrolidine

1047

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1048

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1049

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1050

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1051

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1052

NH(C₂H₅)₂

diethylamine

dea

1053

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1054

C₃O₂

Carbon suboxide

c3o2

1055

B₂O₃

diboron trioxide

b2o3

1056

MgCO₃

Magnesium Carbonate

mgco3

1057

BeCO₃

Beryllium Carbonate

beco3

1058

CaCO₃

Calcium Carbonate

caco3

1059

ONONO

Nitrosyl nitrite

onono

1060

PO₄^---

phosphate

po4---

1061

SO₄^--

sulfate

so4--

1062

HOONO₂

peroxy nitric acid

hoono2

1063

HSO₄^-

bisulfate anion

hso4-

1064

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1065

C₃H₂O₂

Propiolic acid

c3h2o2

1066

CHOCOOH

oxo acetic acid

oaa

1067

CHOOCHO

diformyl ether

choocho

1068

H₂SO₄

Sulfuric acid

h2so4

1069

H₂SeO₄

Selenic acid

h2seo4

1070

C₃H₃NO

Isoxazole

isox

1071

C₃H₃NO

Oxazole

oxazole

1072

C₃H₃NS

Thiazole

thiazole

1073

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1074

CH₃NO₃

Methyl nitrate

ch3no3

1075

H₃PO₄

Phosphoric Acid

h3po4

1076

C₄H₄O

Furan

furan

1077

C₄H₄O⁺

Furan cation

furan+

1078

CH₃COCCH

3-butyn-2-one

c1423605

1079

C₄H₄S

Thiophene

furans

1080

C₄H₄Se

selenophene

c4h4se

1081

C₃H₄O₂

β–Propiolactone

beta

1082

C₃H₄O₂

2-Propenoic acid

propenoic2

1083

C₃H₄O₂

Methyl glyoxal

megly

1084

C₃H₄O₂

propanedial

1085

C₃H₄O₂

propenalol

1086

HOCHCCHOH

allenediol

aldiol

1087

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1088

C₂H₄O₃

trioxolane124

triox

1089

HOCH₂COOH

Hydroxyacetic acid

hac

1090

CH₂CHCONH₂

Acrylamide

c79061

1091

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1092

CH₅N₃S

Hydrazinecarbothioamide

c79196

1093

H₂NCH₂COOH

Glycine

glycine

1094

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1095

C₄H₆O

cis-2-butenal

butenal2c

1096

C₄H₆O

Cyclobutanone

cbutone

1097

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1098

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1099

CH₂CHOCHCH₂

Vinyl ether

vinylether

1100

CHOCHCHCH₃

2-Butenal

butenal2

1101

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1102

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1103

CH₂CHSCHCH₂

Divinyl sulfide

divis

1104

C₂H₆N₂O

Urea, methyl-

c598505

1105

C₃H₆O₂

1,3-Dioxolane

dioxolane

1106

CH₃CH₂COOH

Propanoic Acid

propanoic

1107

CH₃COOCH₃

methyl acetate

aame

1108

HCOOC₂H₅

Ethyl formate

faee

1109

C₂H₆O₂S

Dimethyl sulfone

c67710

1110

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1111

C₃H₇NO

dimethylformamide

dmf

1112

C₃H₇NO

Propanamide

propanam

1113

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1114

C₄H₈O

Cyclobutanol

c2919235

1115

C₄H₈O

Furan, tetrahydro-

thf

1116

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1117

CH₃COCH₂CH₃

2-Butanone

buta2one

1118

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1119

CHOCH₂CH₂CH₃

Butanal

butanal

1120

C₄H₈S

Thiophene, tetrahydro-

tht

1121

C₃H₈O₂

1,3-Propanediol

c504632

1122

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1123

C₃H₈O₂

Methane, dimethoxy-

c109875

1124

C₃H₈O₂

Propylene glycol

c57556

1125

C₃H₈S₂

1,3-Propanedithiol

c109808

1126

C₄H₁₀O

1-Butanol

butanol1

1127

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1128

C₄H₁₀O

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

butanol2

1129

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1130

C₄H₁₀O

Ethoxy ethane

etoet

1131

C₄H₁₀O

Methyl propyl ether

meopr

1132

C₄H₁₀O

Propane, 2-methoxy-

c598538

1133

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1134

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1135

C₂H₅SC₂H₅

Diethyl sulfide

etset

1136

C₄H₉SH

1-Butanethiol

bush

1137

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1138

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1139

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1140

FNO₃

Fluorine nitrate

fno3

1141

ClONO₂

Chlorine nitrate

clono2

1142

BrONO₂

Bromine nitrate

brono2

1143

TiCl₄

Titanium tetrachloride

ticl4

1144

ClO₄^-

perchlorate anion

clo4-

1145

BF₄^-

tetrafluoroboron anion

bf4-

1146

ClFO₃

Perchloryl fluoride

clfo3

1147

SO₂F₂

Sulfuryl fluoride

so2f2

1148

SO₂Cl₂

Sulfuryl chloride

so2cl2

1149

F₃NO

Nitrogen trifluoride oxide

f3no

1150

F₃PO

Phosphoryl fluoride

pf3o

1151

Cl₃PO

Phosphoryl chloride

pcl3o

1152

CF₄

Carbon tetrafluoride

cf4

1153

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1154

SiF₄

Silicon tetrafluoride

sif4

1155

CF₂Cl₂

difluorodichloromethane

cf2cl2

1156

TiF₄

Titanium tetrafluoride

tif4

1157

CFCl₃

Trichloromonofluoromethane

cfcl3

1158

CF₃Br

Bromotrifluoromethane

cf3br

1159

GeF₄

Germanium tetrafluoride

gef4

1160

CCl₄

Carbon tetrachloride

ccl4

1161

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1162

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1163

SiCl₄

Silane, tetrachloro-

sicl4

1164

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1165

CF₃I

trifluoroiodomethane

cf3i

1166

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1167

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1168

GeCl₄

Germanium Tetrachloride

gecl4

1169

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1170

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1171

CCl₃I

trichloroiodomethane

ccl3i

1172

CFBr₃

fluorotribromomethane

cfbr3

1173

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1174

CBr₃Cl

tribromochloromethane

cbr3cl

1175

CF₂I₂

difluorodiiodomethane

cf2i2

1176

CBr₄

Carbon tetrabromide

cbr4

1177

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1178

SiBr₄

Silicon tetrabromide

sibr4

1179

CBr₃I

tribromoiododmethane

cbr3i

1180

GeBr₄

Germanium tetrabromide

gebr4

1181

CI₄

tetraiodomethane

ci4

1182

SiI₄

silicon tetraiodide

sii4

1183

ClOF₃

Chlorine trifluoride oxide

clof3

1184

SF₄

Sulfur tetrafluoride

sf4

1185

SeF₄

Selenium tetrafluoride

sef4

1186

SCl₄

Sulfur tetrachloride

scl4

1187

C₂HF₃

Trifluoroethylene

c2hf3

1188

CHClCCl₂

Trichloroethylene

chclccl2

1189

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1190

HClO₄

perchloric acid

hclo4

1191

HSO₃F

Fluorosulfonic acid

hso3f

1192

CF₃OH

trifluoromethanol

cf3oh

1193

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1194

CHClCCHCl

1,3-dichloroallene

chclcchcl

1195

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1196

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1197

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1198

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1199

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1200

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1201

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1202

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1203

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1204

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1205

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1206

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1207

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1208

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1209

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1210

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1211

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1212

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1213

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1214

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1215

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1216

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1217

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1218

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1219

CH₃CClCHCH₃

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

bute2cl2e

1220

CH₃CClCHCH₃

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

bute2cl2z

1221

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1222

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1223

C₄H₉F

1-fluorobutane

butaf1

1224

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1225

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1226

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1227

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1228

C₂H₂N₂O

Furazan

furazan

1229

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1230

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1231

C₆H₂

hexatriyne

c6h2

1232

C₆H₄

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

c6h4e

1233

C₆H₄

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

c6h4z

1234

C₆H₄

Benzyne

benzyne

1235

C₆H₅

phenyl

1236

C₆H₅^-

phenyl anion

phenyl-

1237

C₆H₆

Prismane

prismane

1238

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1239

C₆H₆

2,4-Hexadiyne

hexadiyne

1240

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1241

C₆H₆

Benzene

benzene

1242

C₆H₆

Benzvalene

1243

C₆H₆

Dewar Benzene

dewar

1244

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1245

C₆H₆

Trimethylenecycopropane

tmcp

1246

C₆H₆⁺

Benzene cation

c6h6+

1247

C₆H₇⁺

benzene, protonated

c6h7+

1248

C₆H₈

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

c821078

1249

C₆H₈

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

hexatri135

1250

C₆H₈

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

hetr234c

1251

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1252

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1253

C₆H₈

3-Methylenecyclopentene

c930267

1254

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1255

C₆H₈

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

c30830207

1256

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1257

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1258

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1259

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1260

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1261

C₆H₁₀

1,5-Hexadiene

c592427

1262

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1263

C₆H₁₀

1-Hexyne

hexyne1

1264

C₆H₁₀

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

hexdi24ee

1265

C₆H₁₀

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

hexdi24ez

1266

C₆H₁₀

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

hexdi24zz

1267

C₆H₁₀

2-Hexyne

c764352

1268

C₆H₁₀

3-Hexyne

hexyne3

1269

C₆H₁₀

cyclohexene

1270

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1271

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1272

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1273

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1274

C₆H₁₂

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

dmcb12t

1275

C₆H₁₂

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

dmcb13t

1276

C₆H₁₂

(E)-2-Hexene

e2hexene

1277

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1278

C₆H₁₂

(E)-hex-3-ene

e3hexene

1279

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1280

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1281

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1282

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1283

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1284

C₆H₁₂

3-methylenepentane

c760214

1285

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1286

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1287

C₆H₁₂

Cyclohexane

cyclohexane

1288

C₆H₁₂

Cyclopentane, methyl-

c96377

1289

C₆H₁₂

Ethylcyclobutane

c4806615

1290

C₆H₁₂

hex-1-ene

hexene1

1291

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1292

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1293

C₆H₁₄

Hexane

hexane

1294

C₆H₁₄

Pentane, 2-methyl-

penta2

1295

C₆H₁₄

Pentane, 3-methyl-

penta3

1296

C₄N₂

2-Butynedinitrile

c4n2

1297

N₃P₃

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

n3p3

1298

C₄H₂N₂

Fumaronitrile

c4h2n2

1299

C₂H₂N₄

sym-tetrazine

ttz

1300

C₃H₃N₃

1,3,5-Triazine

triazine135

1301

CH₃N₅

5-Aminotetrazole

c4418615

1302

C₄H₄N₂

1,3-Diazine

diazine13

1303

C₄H₄N₂

Pyrazine

pyrazine

1304

C₄H₄N₂

Pyridazine

pyridazine

1305

C₄H₄N₂

Succinonitrile

c110612

1306

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1307

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1308

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1309

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1310

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1311

C₅H₅N

Pyridine

pyridine

1312

B₃N₃H₆

borazine

1313

C₆H₆

Fulvene

fulvene

1314

C₅H₆N⁺

Pyridinium

c5h6n

1315

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1316

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1317

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1318

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1319

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1320

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1321

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1322

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1323

C₅H₉N

Pentanenitrile

c110598

1324

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1325

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1326

C₅H₁₁N

Cyclopentanamine

cypentam

1327

C₅H₁₁N

Piperidine

piper

1328

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1329

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1330

Li₂CO₃

Lithium Carbonate

li2co3

1331

Na₂CO₃

Sodium Carbonate

na2co3

1332

C₂O₄^--

oxalate anion

c2o4

1333

MgSO₄

Magnesium Sulfate

mgso4

1334

N₂O₄

Dinitrogen tetroxide

n2o4

1335

C₃H₂O₃

vinylene carbonate

vica

1336

C₂H₂O₄

Oxalic Acid

oxalic

1337

C₂H₃NO₃

Oxamic acid

oxamic

1338

C₄H₄O₂

2(5H)-Furanone

furanone

1339

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1340

C₂H₄N₂O₂

Oxalamide

oxalamide

1341

C₂H₄N₂S₂

Ethanedithioamide

c79403

1342

C₂H₄CO₃

Ethylene carbonate

etco3

1343

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1344

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1345

C₂H₄O₄

Formic acid dimer

fadimer

1346

C₄H₅NO

3-Methylisoxazole

isox3m

1347

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1348

C₄H₅NS

4-Methylthiazole

c693958

1349

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1350

C₅H₆O

2H-Pyran

pyran2

1351

C₅H₆O

2-methylfuran

furan2m

1352

C₅H₆O

3-Methylfuran

furan3m

1353

C₅H₆O

Pentadienal

pdal

1354

C₅H₆S

Thiophene, 2-methyl-

c554143

1355

C₅H₆S

Thiophene, 3-methyl-

c616444

1356

C₄H₆O₂

γ–Butyrolactone

c96480

1357

C₄H₆O₂

2,3-Butanedione

c431038

1358

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1359

C₄H₆O₂

Crotonic Acid

crot

1360

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1361

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1362

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1363

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1364

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1365

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1366

C₄H₆OS

Vinyl sulfoxide

c1115157

1367

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1368

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1369

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1370

C₃H₆O₃

1,3,5-Trioxane

trioxane

1371

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1372

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1373

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1374

C₄H₇NO

2-Pyrrolidinone

c616455

1375

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1376

C₄H₇NO

Methacrylamide

c79390

1377

C₄H₇NO

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

c1120645

1378

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1379

C₃H₇ONO

Propyl nitrite

prono

1380

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1381

CH₃CH(NH₂)COOH

Alanine

alanine

1382

CH₃NHCH₂COOH

Sarcosine

sarcosine

1383

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1384

NH₂COOC₂H₅

Urethane

urethane

1385

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1386

C₅H₈O

Cyclopentanone

c120923

1387

C₅H₈O

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

c1487156

1388

C₅H₈O

Methyl cyclopropyl ketone

c765435

1389

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1390

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1391

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1392

C₄H₈O₂

1,3-Dioxane

dioxan13

1393

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1394

C₄H₈O₂

1,4-Dioxane

dioxan14

1395

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1396

C₄H₈O₂

Ethyl acetate

c141786

1397

C₄H₈OS

s-Ethyl thioacetate

c625605

1398

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1399

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1400

C₄H₉NO

Butanamide

c541355

1401

C₄H₉NO

Propanamide, 2-methyl-

c563837

1402

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1403

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1404

C₅H₁₀O

2-methylbutyraldehyde

2meba

1405

C₅H₁₀O

2-Pentanone

mpk

1406

C₅H₁₀O

3-Pentanone

dek

1407

C₅H₁₀O

Cyclopentanol

c96413

1408

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1409

C₅H₁₀O

Pentanal

pal

1410

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1411

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1412

C₅H₁₀S

Cyclopentanethiol

c1679078

1413

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1414

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1415

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1416

C₄H₁₀O₂

1,3-Butanediol

budiol13

1417

C₄H₁₀O₂

1,4-Butanediol

budiol14

1418

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1419

C₄H₁₀OS

Diethyl sulfoxide

c70291

1420

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1421

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1422

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1423

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1424

C₅H₁₂O

1-Pentanol

pentanol1

1425

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1426

C₅H₁₂O

2-Pentanol

peol2

1427

C₅H₁₂O

3-Pentanol

pentan3ol

1428

C₅H₁₂O

Butane, 1-methoxy-

meobu

1429

C₅H₁₂O

Propane, 1-ethoxy-

proet

1430

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1431

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1432

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1433

C₅H₁₂S

1-Pentanethiol

c110667

1434

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1435

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1436

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1437

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1438

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1439

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1440

C₅H₁₂S

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

c6163640

1441

C₄F₂

difluorobutadiyne

c4f2

1442

ClCOClCO

Oxalyl chloride

oxcl

1443

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1444

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1445

B₂F₄

Diboron tetrafluoride

b2f4

1446

B₂Cl₄

Diboron tetrachloride

b2cl4

1447

C₂F₄

Tetrafluoroethylene

c2f4

1448

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1449

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1450

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1451

CFClCClF

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

cfclcclf

1452

CFClCFCl

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

cfclcfcl

1453

C₂FCl₃

fluorotrichloroethene

c2fcl3

1454

C₂Cl₄

Tetrachloroethylene

c2cl4

1455

C₂Br₄

tetrabromoethene

c2br4

1456

CF₃OF

Trifluoromethylhypofluorite

cf3of

1457

SiF₅^-

silicon pentafluoride anion

sif5-

1458

SOF₄

Sulfur tetrafluoride oxide

sof4

1459

PF₅

Phosphorus pentafluoride

pf5

1460

AsF₅

Arsenic pentafluoride

asf5

1461

PCl₅

Phosphorus pentachloride

pcl5

1462

SF₅⁺

pentafluoro sulfur cation

sf5+

1463

SbCl₅

Antimony pentachloride

sbcl5

1464

BrF₅

bromine pentafluoride

brf5

1465

ClF₅

chlorinepentafluoride

clf5

1466

IF₅

pentafluoroiodine

if5

1467

CF₃CHO

trifluoroacetaldehyde

cf3cho

1468

CHFClCHClF

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

chfclchclf

1469

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1470

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1471

CHFClCHFCl

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

chfclchfcl

1472

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1473

CHCl₂CHCl₂

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

chcl2chcl2

1474

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1475

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1476

CF₃COOH

trifluoroacetic acid

cf3cooh

1477

C₄H₃ClO

Furan, 2-chloro

fur2cl

1478

C₄H₃ClO

Furan,3-chloro

fur3cl

1479

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1480

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1481

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1482

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1483

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1484

C₄H₈Cl₂

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

c2211678

1485

C₄H₈Cl₂

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

c4028562

1486

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1487

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1488

C₄H₈O₂

Butanoic acid

bua

1489

C₆H₅CH₂

benzyl radical

benzyl

1490

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1491

C₆H₅CH₃

toluene

1492

C₇H₈

cycloheptatriene

cht

1493

C₇H₈

Norbornadiene

norbor

1494

C₇H₈

Quadricyclane

qucy

1495

C₇H₁₂

Norbornane

nor

1496

C₇H₁₄

cycloheptane

c7h14

1497

C₇H₁₆

2-methylhexane

2mhex

1498

C₇H₁₆

3-methylhexane

hex3m

1499

C₇H₁₆

heptane

1500

CH(CN)₃

tricyanomethane

mecn3

1501

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1502

C₆H₇N

2-Methylpyridine

1503

C₆H₅NH₂

aniline

1504

C₆H₁₃N

2-Methylpiperidine

pip2m

1505

C₆H₁₃N

cyclohexanamine

cham

1506

C₆H₁₅N

triethylamine

tea

1507

N₂O₅

Dinitrogen pentoxide

n2o5

1508

C₄H₂O₃

Maleic Anhydride

malan

1509

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1510

C₅H₄O₂

furfural

1511

C₅H₅NO

2(1H)-Pyridinone

c72762006

1512

C₅H₅NO

2(3H)-Pyridinone

c9000048

1513

C₅H₅NO

2(5H)-Pyridinone

c9000037

1514

C₅H₅NO

2-Pyridinol

c109104

1515

C₅H₅NO

3(2H)-Pyridinone

c9000004

1516

C₅H₅NO

3(4H)-Pyridinone

c9000026

1517

C₅H₅NO

3(6H)-Pyridinone

c9000015

1518

C₅H₅NO

3-Pyridinol

c109002

1519

C₅H₅NO

4(1H)-Pryidinone

c9000060

1520

C₅H₅NO

4(3H)-Pryidinone

c9000059

1521

C₅H₅NO

4-Pyridinol

c626642

1522

C₆H₅OH

phenol

1523

C₆H₆O

2,4-Cyclohexadienone

c24599573

1524

C₆H₆O

2,5-Cyclohexadienone

c5664335

1525

C₆H₅SH

Benzenethiol

phsh

1526

HO₂CCHNH₂CH₂OH

Serine

serine

1527

C₅H₈O₂

Acetylacetone

acac

1528

C₄H₈O₂S

Sulfolane

sulfolane

1529

C₇H₁₀

Norbornene

norbornene

1530

CH(C₂H₃)₃

trivinyl methane

tvm

1531

C₆H₁₀O

cyclohexanone

chexo

1532

C₆H₁₂O

hexanal

c6h12o

1533

C₆H₁₂O

Oxepane

oxepane

1534

C₃H₇OC₃H₇

di-n-propyl ether

propr

1535

F₂CCCF₂

tetrafluoroallene

pfa

1536

CF₃COO^-

trifluoro acetate anion

cf3coo-

1537

CF₃COF

trifluoroacetyl fluoride

cf3cof

1538

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1539

PF₆^-

Hexafluorophosphate ion

pf6-

1540

SF₆

Sulfur Hexafluoride

sf6

1541

SeF₆

Selenium hexafluoride

sef6

1542

SF₅Cl

sulfur chloropentafluoride

sf5cl

1543

CF₃CHF₂

pentafluoroethane

cf3chf2

1544

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1545

CF₃CHCl₂

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

cf3chcl2

1546

CHCl₂CClF₂

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

chcl2cclf2

1547

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1548

C₆H₅F

Fluorobenzene

bzf

1549

C₆H₅Cl

chlorobenzene

bzcl

1550

C₆H₅Br

bromobenzene

bzbr

1551

C₈H₆

Calicene

calicene

1552

C₆H₅CCH

phenylacetylene

phac

1553

C₈H₆

benzocyclobutadiene

bcbd

1554

C₈H₆

Pentalene

pentalene

1555

C₆H₅CHCH₂

Styrene

styrene

1556

C₈H₈

cubane

1557

C₈H₈

cyclooctatetraene

cot

1558

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1559

CH₃C₆H₄CH₃

meta-xylene

mxylene

1560

CH₃C₆H₄CH₃

paraxylene

pxylene

1561

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1562

C₈H₁₆

cyclooctane

cyclooct

1563

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1564

C₈H₁₈

Octane

c8h18

1565

C₆H₅CN

phenyl cyanide

phcn

1566

C₆H₁₂N₂

Triethylenediamine

ted

1567

C₄O₄^--

squarate dianion

c4o4--

1568

S₄N₄

Tetrasulfur tetranitride

s4n4

1569

S₈

Octasulfur

1570

C₆H₄O₂

parabenzoquinone

pbq

1571

C₄H₄N₂O₂

Uracil

uracil

1572

C₆H₅OCH₃

Anisole

anisole

1573

C₅H₉NO₂

Proline

proline

1574

C₆H₁₂O₂

Methyl pivalate

c598981

1575

C₆H₁₂O₂

Hexanoic acid

hexa

1576

C₄F₄

tetrafluorcyclobutadiene

c4f4

1577

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1578

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1579

CF₂ClCFCl₂

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

cf2clcfcl2

1580

CF₃CCl₃

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

cf3ccl3

1581

C₂F₆

hexafluoroethane

c2f6

1582

C₂Cl₆

hexachloroethane

c2cl6

1583

IF₇

Iodine heptafluoride

if7

1584

C₆H₄F₂

metadifluorobenzene

mdfb

1585

C₆H₄F₂

orthodifluorobenzene

odfb

1586

C₆H₄F₂

1,4-difluorobenzene

pdfb

1587

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1588

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1589

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1590

C₆H₅NO

nitrosobenzene

bzno

1591

C₉H₈

Indene

indene

1592

C₉H₈

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

snt

1593

C₉H₁₂

n-propyl benzene

prbz

1594

C₉H₂₀

Nonane

nonane

1595

C(CN)₄

tetracyanomethane

c5n4

1596

C₅H₄N₄

purine

1597

C₈H₇N

Indole

indole

1598

C₃H₃N₃O₃

cyanuric acid

cyanuric

1599

C₆H₅NO₂

Nitrobenzene

c6h5no2

1600

C₆H₅COOH

benzoic acid

benzo

1601

CH₃COC₆H₅

acetophenone

acph

1602

C₃Cl₃N₃

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

c3cl3n3

1603

C₃F₆

hexafluoropropene

c3f6

1604

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1605

C₈H₁₈O

1-Octanol

octanol

1606

C₁₀H₈

Azulene

azu

1607

C₁₀H₈

naphthalene

naph

1608

C₁₀H₁₀

bullvalene

bullv

1609

C₁₀H₁₆

adamantane

1610

C₆N₄

Tetracyanoethylene

tcne

1611

C₁₀H₂₂

Decane

decane

1612

C₄F₆

perfluorobutadiene

c4f6

1613

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1614

C₃F₈

perfluoropropane

c3f8

1615

Fe(CO)₅

Iron pentacarbonyl

ipc

1616

Fe(C₅H₅)₂

ferrocene

fecp2

1617

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1618

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1619

C₁₂H₈

Acenaphthylene

acenaph

1620

C₁₂H₈

biphenylene

biph

1621

C₁₂H₁₀

biphenyl

1622

C₁₂H₁₀

Heptalene

heptalene

1623

C₆H₁₂O₆

Inositol

inositol

1624

C₆F₆

hexafluorobenzene

c6f6

1625

S₂F₁₀

disulphur decafluoride

s2f10

1626

C₁₃H₁₀

Fluorene

fluorene

1627

C₁₄H₁₀

Anthracene

anth

1628

C₁₄H₁₀

Phenanthrene

phenanthrene

1629

C₁₄H₁₄

Bibenzyl

bibenzyl

1630

C₁₂H₁₀N₂

azobenzene

1631

C₆H₅COC₆H₅

benzophenone

1632

C₁₆H₁₀

Pyrene

pyrene

1633

C₁₈H₁₂

Tetracene

tetracene

1634

C₁₉H₁₆

Triphenylmethane

tpm

1635

C₂₄H₁₂

Coronene

coronene

1636

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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