CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	Ca	Calcium atom	¹S	K_h
20	Zn	Zinc atom	¹S	K_h
21	BeH	beryllium monohydride	²Σ	C_∞v
22	MgH	magnesium monohydride	²Σ	C_∞v
23	TiH	Titanium monohydride	⁴Φ	C_∞v
24	ZnH⁺	Zinc, protonated
25	BeH₂⁺	Beryllium dihydride cation
26	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
27	B	Boron atom	²P	K_h
28	Al	Aluminum atom	²P	K_h
29	Al^-	Aluminum atom anion	³P	K_h
30	Al⁺	Aluminum atom cation	¹S	K_h
31	Sc	Scandium atom	²D	K_h
32	Sc⁺	Scandium cation	³D	K_h
33	Ga	Gallium atom	²P
34	Ga^-	Gallium atom anion	³P	O_h
35	Ga⁺	Gallium atom cation	¹S
36	BH	Boron monohydride	¹Σ	C_∞v
37	BH	Boron monohydride	³Π	C_∞v
38	ScH	Scandium monohydride	¹Σ	C_∞v
39	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
40	GaH	Gallium monohydride	¹Σ	C_∞v
41	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
42	BH₂	boron dihydride	²A₁	C_2v
43	AlH₂	aluminum dihydride	²A₁	C_2v
44	BH₃⁺	boron trihydride cation	²B₂	C_2v
45	BH₃⁺	boron trihydride cation		C_2v
46	AlH₃	aluminum trihydride	¹A₁^'	D_3h
47	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
48	AlH₃^-	aluminum trihydride anion		C_3v
49	ScH₃	Scandium trihydride	¹A₁^'	D_3h
50	ScH₃	Scandium trihydride	¹A₁	C_3v
51	BH₄	borohydride	²B₂	C_2v
52	BH₄^-	borohydride anion	¹A₁	T_d
53	C	Carbon atom	³P₀	K_h
54	C^-	Carbon atom anion	²D	K_h
55	Si	Silicon atom	³P	K_h
56	Si	Silicon atom	¹S	K_h
57	Si^-	Silicon atom anion	⁴S	K_h
58	Ge	Germanium atom	³P	K_h
59	Ge^-	Germanium anion	⁴S	K_h
60	Ge⁺	Germanium cation	²P	K_h
61	CH	Methylidyne	²Π_1/2	C_∞v
62	SiH	Silylidyne	²Π	C_∞v
63	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
64	GeH	germylidene	²Π	C_∞v
65	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
66	CH₂	Methylene	³B₁	C_2v
67	CH₂	Methylene	³Σ_G	D_∞h
68	CH₂	Methylene	¹A₁	C_2v
69	CH₂^-	methylene anion	²B₁	C_2v
70	CH₂⁺	methylene cation	²A₁	C_2v
71	CH₂⁺	methylene cation	²Π	D_∞h
72	GeH₂	germylene	¹A₁	C_2v
73	CH₃	Methyl radical	²A₁	D_3h
74	CH₃^-	methyl anion	¹A₁	C_3v
75	CH₃⁺	methyl cation	¹A₁^'	D_3h
76	SiH₃	Silyl radical	²A₁	C_3v
77	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
78	GeH₃	Germyl radical	²A₁	C_3v
79	GeH₃⁺	germyl cation	¹A₁^'	D_3h
80	CH₄	Methane	¹A₁	T_d
81	CH₄^-	Methane anion	²A₁	T_d
82	CH₄^-	Methane anion	²A₁	C_3v
83	SiH₂D₂	silane-d2
84	SiH₄	Silane	¹A₁	T_d
85	GeH₄	Germane	¹A₁	T_d
86	SiH₅⁺	Silane, protonated
87	N	Nitrogen atom	⁴S	K_h
88	P	Phosphorus atom	⁴S	K_h
89	V	Vanadium atom	⁴F	K_h
90	V⁺	Vanadium atom cation	⁵D	K_h
91	As	Arsenic atomic	⁴S	K_h
92	As^-	Arsenic anion	³P	K_h
93	As⁺	Arsenic cation	³P	K_h
94	NH	Imidogen	³Σ^-	C_∞v
95	PH	phosphorus monohydride	³Σ^-	C_∞v
96	AsH	Arsenic monohydride	³Σ	C_∞v
97	ND₂	Amidogen-d2	²B₁	C_2v
98	NH₂	Amino radical	²B₁	C_2v
99	NH₂⁺	Amino cation	³B₁	C_2v
100	NH₂⁺	Amino cation	¹A₁	C_2v
101	NH₃	Ammonia	¹A₁	C_3v
102	NH₃^-	Ammonia anion	²A₁	C_3v
103	NH₃⁺	ammonia cation	²A₂^"	D_3h
104	PH₃	Phosphine	¹A₁	C_3v
105	PH₃⁺	Phosphine cation	²A₁	C_3v
106	AsH₃	Arsine	¹A₁	C_3v
107	AsH₃⁺	Arsine cation	²A₁	C_3v
108	AsH₄⁺	Arsonium
109	NH₄	Ammonium radical
110	NH₄⁺	ammonium cation	¹A₁	T_d
111	PH₄	Phosphoranyl radical
112	PH₄⁺	phosphonium cation
113	O	Oxygen atom	³S	K_h
114	S	Sulfur atom	³P	K_h
115	S	Sulfur atom
116	S^-	Sulfur atom anion	²P	K_h
117	S⁺	Sulfur atom cation	⁴S	K_h
118	Se	Selenium atom	³P	K_h
119	Se^-	Selenium atom anion	²P	K_h
120	Se⁺	Selenium atom cation	⁴S	K_h
121	OH	Hydroxyl radical	²Π	C_∞v
122	OH^-	hydroxide anion	¹Σ	C_∞v
123	OH⁺	hydoxyl cation	³Σ	C_∞v
124	HS	Mercapto radical	²Π	C_∞v
125	HS^-	mercapto anion	¹Σ	C_∞v
126	HS⁺	sulfur monohydride cation	³Σ	C_∞v
127	CrH	Chromium hydride	⁶Σ	C_∞v
128	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
129	HSe	Selenium monohydride	²Π	C_∞v
130	HSe^-	selenium monohydride anion	¹Σ	C_∞v
131	HSe⁺	selenium monohydride cation	³Σ	C_∞v
132	H₂O	Water	¹A₁	C_2v
133	H₂O^-	water anion	²A₁	C_2v
134	H₂O^-	water anion	²A^'	C_s
135	H₂O⁺	water cation	²B₁	C_2v
136	HDO	Water-d1	¹A₁	C_2v
137	H₂S	Hydrogen sulfide	¹A₁	C_2v
138	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
139	H₂Se	Hydrogen selenide	¹A₁	C_2v
140	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
141	H₃O⁺	hydronium cation	¹A₁	C_3v
142	H₃S⁺	Sulfonium cation	¹A₁	C_3v
143	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
144	F	Fluorine atom	²P	K_h
145	F^-	Fluorine atom anion	¹S	K_h
146	F⁺	Fluorine atom cation	³S	K_h
147	F⁺	Fluorine atom cation	¹D	K_h
148	Cl	Chlorine atom	²P	K_h
149	Cl^-	Chlorine atom anion	¹S	K_h
150	Cl⁺	Chlorine atom cation	³P	K_h
151	Cl⁺	Chlorine atom cation	¹D	K_h
152	Br	Bromine atom	²P	K_h
153	Br^-	Bromine atom anion	¹S	K_h
154	Br⁺	Bromine atom cation	³P	K_h
155	HF	Hydrogen fluoride	¹Σ	C_∞v
156	HF^-	hydrogen fluoride anion	²Σ	C_∞v
157	HF⁺	hydrogen fluoride cation	²Π	C_∞v
158	HCl	Hydrogen chloride	¹Σ	C_∞v
159	HCl^-	hydrogen chloride anion	²Σ	C_∞v
160	HCl⁺	hydrogen chloride cation	²Π	C_∞v
161	HBr	hydrogen bromide	¹Σ	C_∞v
162	HBr^-	hydrogen bromide anion	²Σ	C_∞v
163	HBr⁺	hydrogen bromide cation	²Π	C_∞v
164	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
165	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
166	Ne	Neon atom	¹S	K_h
167	Ne	Neon atom
168	Kr	Krypton atom	¹S	K_h
169	Kr⁺	Krypton cation	²P	K_h
170	HeLi⁺	Helium Lithium cation
171	NeH	neon hydrogen	²Σ	C_∞v
172	ArH⁺	Argon hydride cation	¹Σ	C_∞v
173	KrH⁺	Protonated Krypton	¹Σ	C_∞v
174	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
175	NaLi	lithium sodium	¹Σ	C_∞v
176	Na₂	Sodium diatomic	¹Σ_g	D_∞h
177	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
178	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
179	NaK⁺	Sodium Potassium diatomic cation		1
180	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
181	BeMg	Beryllium Magnesium	¹Σ	C_∞v
182	LiB	Lithium boride	³Π	C_∞v
183	LiAl	Lithium Aluminum
184	NaAl	Sodium aluminum	¹Σ	C_∞v
185	BeB	Beryllium monoboride	²Π	C_∞v
186	B₂	Boron diatomic	³Σ_g	D_∞h
187	B₂	Boron diatomic	¹Σ_g	D_∞h
188	B₂	Boron diatomic	⁵Σ_u	D_∞h
189	B₂⁺	Boron diatomic cation	²Π	D_∞h
190	BAl	Boron Aluminum	³Σ	C_∞v
191	Al₂	Aluminum diatomic	³Σ_g	D_∞h
192	BGa	Boron Gallium	³Σ	C_∞v
193	AlGa	Aluminum Gallium	³Σ	C_∞v
194	AlGa	Aluminum Gallium	¹Σ	C_∞v
195	Ga₂	Gallium diatomic	³P_iu
196	HBBH	Diborane(2)	³Σ_G	D_∞h
197	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
198	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
199	B₂H₆	Diborane	¹A_g	D_2h
200	B₂H₆⁺	Diborane cation
201	Al₂H₆	dialane	¹A_G	D_2h
202	Ga₂H₆	digallane	¹A_G	D_2h
203	BeC	Beryllium Carbide	³Σ^-	C_∞v
204	BeC	Beryllium Carbide
205	CaC	Calcium monocarbide
206	AlC	Aluminum carbide	⁴Σ	C_∞v
207	BSi	Boron silicide	⁴Σ	C_∞v
208	BSi	Boron silicide	²Σ	C_∞v
209	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
210	C₂	Carbon diatomic	³Π_u	D_∞h
211	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
212	SiC	silicon monocarbide	³Σ	C_∞v
213	SiC	silicon monocarbide	¹Σ	C_∞v
214	GeC	Germanium monocarbide	¹Σ	C_∞v
215	SiGe	Silicon Germanium
216	C₂H	Ethynyl radical	²Σ	C_∞v
217	C₂H^-	Ethynyl anion	¹Σ	C_∞v
218	C₂H₂	Acetylene	¹Σ_g	D_∞h
219	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
220	C₂H₂⁺	acetylene cation
221	H₂CC^-	vinylidene anion
222	HCCH^-	acetylene anion
223	HCCH^-	acetylene anion
224	Si₂H₂	disilyne
225	Si₂H₂	disilyne
226	Si₂H₂	disilyne
227	Si₂H₂	disilyne
228	CH₃Li	methyl lithium	¹A₁	C_3v
229	CH₂BH	methyleneborane	¹A₁	C_2v
230	C₂H₃	vinyl	²A^'	C_s
231	C₂H₃^-	vinyl anion	¹A^'	C_s
232	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
233	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
234	C₂H₄	Ethylene	¹A_g	D_2h
235	C₂H₄^-	Ethylene anion	²A_g	C_2h
236	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
237	C₂H₄⁺	Ethylene cation	²B₃	D₂
238	Si₂H₄	Disilene
239	Si₂H₄	Disilene
240	Si₂H₄	Disilene
241	CH₃BH₂	methylborane	¹A^'	C_s
242	C₂H₅	Ethyl radical	²A^'	C_s
243	C₂H₆	Ethane	¹A_1g	D_3d
244	Si₂H₆	disilane	¹E_u	D_3d
245	LiN	Lithium Nitride	³Σ	C_∞v
246	LiP	Lithium monophosphide
247	LiP	Lithium monophosphide
248	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
249	MgN	Magnesium Nitride
250	MgN	Magnesium Nitride
251	BP	Boron monophosphide	³Π	C_∞v
252	BP	Boron monophosphide	¹Σ	C_∞v
253	AlP	Aluminum monophosphide	³Σ	C_∞v
254	AlP	Aluminum monophosphide	³Π	C_∞v
255	AlP	Aluminum monophosphide	¹Σ	C_∞v
256	GaP	Gallium monophosphide	³Σ	C_∞v
257	GaP	Gallium monophosphide	¹Σ	C_∞v
258	GaAs	Gallium arsenide	³Π
259	GaAs	Gallium arsenide	¹Σ
260	BN	boron nitride	³Π	C_∞v
261	BN	boron nitride	¹Σ	C_∞v
262	AlN	Aluminum nitride	³Π_i	C_∞v
263	CN	Cyano radical	²Σ	C_∞v
264	CN^-	cyanide anion	¹Σ	C_∞v
265	SiP	Silicon monophosphide	²Π	C_∞v
266	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
267	N₂	Nitrogen diatomic
268	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
269	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
270	PN	Phosphorus mononitride	¹Σ	C_∞v
271	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
272	HCN	Hydrogen cyanide	¹Σ	C_∞v
273	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
274	HNC⁺	hydrogen isocyanide cation
275	HCP⁺	Phosphaethyne cation
276	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
277	LiNH₂	lithium amide
278	HBNH	Boranimine	¹Σ	C_∞v
279	H₂NN	Isodiazene
280	N₂H₂	(E)-diazene	¹A_g	C_2h
281	N₂H₂	(Z)-Diazene	¹A₁	C_2v
282	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
283	CH₂NH	Methanimine	¹A^'	C_s
284	CH₂NH⁺	Methanimine cation
285	CHNH₂	aminomethylene
286	CHNH₂⁺	Aminocarbene cation
287	CH₂PH	Phosphaethene	¹A^'	C_s
288	BH₂NH₂	Boranamine
289	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
290	N₂H₄	Hydrazine	¹A	C₂
291	N₂H₄⁺	hydrazine cation	²A_G	C_2h
292	CH₃NH₂	methyl amine	¹A^'	C_s
293	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
294	SiH₃NH₂	Silane, amino
295	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
296	BH₃PH₃	borane phosphine
297	BH₃NH₃	borane ammonia	¹A₁	C_3v
298	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
299	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
300	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
301	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
302	N₂H₇⁺	ammonia ammonium dimer
303	LiO	lithium oxide	²Σ	C_∞v
304	LiS	Lithium monosulfide	²Π	C_∞v
305	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
306	NaO	sodium monoxide	²Σ	C_∞v
307	KO	Potassium monoxide	²Σ	C_∞v
308	KO⁺	Potassium monoxide cation	³Σ	C_∞v
309	NaS	Sodium sulfide	²Π	C_∞v
310	LiSe	Lithium monoselenide
311	CaO	Calcium monoxide	¹Σ	C_∞v
312	CaS	Calcium sulfide	¹Σ	C_∞v
313	BO	boron monoxide	²Σ	C_∞v
314	AlO	Aluminum monoxide	²Σ	C_∞v
315	BS	boron sulfide	²Σ	C_∞v
316	AlS	Aluminum sulfide	²Σ	C_∞v
317	ScO	Scandium monoxide	²Σ	C_∞v
318	GaO	Gallium monoxide	²Σ	C_∞v
319	GaS	Gallium monosulfide
320	CO	Carbon monoxide	¹Σ	C_∞v
321	CO^-	carbon monoxide anion	²Π	C_∞v
322	CO⁺	carbon monoxide cation	²Σ	C_∞v
323	SiO	Silicon monoxide	¹Σ	C_∞v
324	SiS	silicon monosulfide	¹Σ	C_∞v
325	TiO	Titanium monoxide	³Δ	C_∞v
326	CSe	Carbon monoselenide	¹Σ	C_∞v
327	GeO	Germanium monoxide	¹Σ	C_∞v
328	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
329	GeS	Germanium monosulfide	¹Σ	C_∞v
330	SiSe	Silicon Monoselenide
331	SiSe⁺	Silicon Monoselenide cation
332	GeSe	Germanium monoselenide
333	NO	Nitric oxide	²Π	C_∞v
334	NO^-	nitric oxide anion	³Σ	C_∞v
335	NO⁺	nitric oxide cation	¹Σ	C_∞v
336	NS	Mononitrogen monosulfide	²Π	C_∞v
337	PO	Phosphorus monoxide	²Π	C_∞v
338	PS	phosphorus sulfide	²Σ	C_∞v
339	VO	Vanadium monoxide	⁴Σ^-
340	NSe	Nitrogen monoselenide	²Π	C_∞v
341	AsS	Arsenic monosulfide	²Π	C_∞v
342	PSe	Phosphorus monoselenide	²Π	C_∞v
343	AsSe	Arsenic monoselenide	²Π	C_∞v
344	O₂	Oxygen diatomic	³Σ_g	D_∞h
345	O₂^-	oxygen diatomic anion	²Π	D_∞h
346	O₂^--	dioxygen dianion
347	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
348	SO	Sulfur monoxide	³Σ	C_∞v
349	SO	Sulfur monoxide	¹Σ	C_∞v
350	SO⁺	sulfur monoxide cation	²Π	C_∞v
351	S₂	Sulfur diatomic	³Σ_g	D_∞h
352	SeO	Selenium monoxide	³Σ	C_∞v
353	Se₂	Selenium diatomic	³Σ_g	D_∞h
354	LiOH	lithium hydroxide	¹Σ	C_∞v
355	KOH	Potassium hydroxide	¹Σ	C_∞v
356	BeOH	beryllium monohydroxide	²A^'	C_s
357	BeOH	beryllium monohydroxide	²Σ	C_∞v
358	MgOH	magnesium hydroxide	²A^'	C_s
359	HBO	Boron hydride oxide	¹Σ	C_∞v
360	HBS	hydrogen boron sulfide	¹Σ	C_∞v
361	COH	Hydroxymethylidyne
362	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
363	HCO	Formyl radical	²A^'	C_s
364	HCO^-	formyl anion	¹A^'	C_s
365	HCO⁺	Formyl cation	¹Σ	C_∞v
366	HNO	Nitrosyl hydride	¹A^'	C_s
367	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
368	NOH	Hydroxyimidogen	³A^"	C_s
369	NOH⁺	O-protonated nitric oxide	²A^'	C_s
370	HO₂	Hydroperoxy radical	²A^"	C_s
371	HO₂⁺	Hydroperoxy cation	³A^"	C_s
372	HSO⁺	Sulfur Monoxide, S-protonated
373	SOH	Sulfur Hydroxide
374	SOH⁺	Sulfur Monoxide, protonated
375	H₂CO	Formaldehyde	¹A₁	C_2v
376	H₂CO^-	formaldehyde anion	²A^'	C_s
377	H₂CO^-	formaldehyde anion
378	H₂CO⁺	formaldehyde cation	²B₂	C_2v
379	H₂CS	Thioformaldehyde	¹A₁	C_2v
380	H₂CS^-	thioformaldehyde anion
381	H₂CS^-	thioformaldehyde anion
382	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
383	H₂CSe	Selenoformaldehyde
384	H₂NO	nitroxide	²B₁	C_2v
385	H₂NO	nitroxide	²A^'	C_s
386	H₂O₂	Hydrogen peroxide	¹A	C₂
387	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
388	H₂OO	water oxide
389	HOSH	hydrogen thioperoxide
390	H₂S₂	Disulfane	¹A	C₂
391	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
392	H₂Se₂	hydrogen diselenide
393	CH₂OH	Hydroxymethyl radical	²A	C₁
394	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
395	CH₃O^-	methoxy anion	¹A₁	C_3v
396	CH₃O⁺	Methoxy cation	³A₁	C_3v
397	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
398	NH₂OH	hydroxylamine	¹A^'	C_s
399	NH₂OH⁺	Hydroxylamine cation
400	NH₂SH	Thiohydroxylamine
401	NH₂SH	Thiohydroxylamine
402	NH₃S	sulfidoazane
403	CH₃OH	Methyl alcohol	¹A^'	C_s
404	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
405	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
406	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
407	CH₃SH	Methanethiol	¹A^'	C_s
408	CH₃SH⁺	Methanethiol cation	²A^"	C_s
409	SiH₃OH	silanol
410	NH₂OH₂⁺	protonated hydroxylamine
411	NH₃OH⁺	N-protonated hydroxylamine
412	H₂OH₂O	water dimer	¹A^'	C_s
413	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
414	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
415	LiF	lithium fluoride	¹Σ	C_∞v
416	LiCl	lithium chloride	¹Σ	C_∞v
417	NaF	sodium fluoride	¹Σ	C_∞v
418	NaF⁺	sodium fluoride cation	²Σ	C_∞v
419	NaCl	Sodium Chloride	¹Σ	C_∞v
420	LiBr	Lithium Bromide	¹Σ	C_∞v
421	LiF⁺	lithium fluoride cation	²Π	C_∞v
422	BeF	Beryllium monofluoride	²Σ	C_∞v
423	BeCl	beryllium monochloride	²Σ	C_∞v
424	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
425	TiCl	Titanium Monochloride	⁴Σ	C_∞v
426	ZnF	Zinc monofluoride	²Σ	C_∞v
427	CaBr	Calcium monobromide
428	BF	Boron monofluoride	¹Σ	C_∞v
429	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
430	AlCl	Aluminum monochloride	¹Σ	C_∞v
431	ScF	Scandium monofluoride	¹Σ	C_∞v
432	GaF	Gallium monofluoride	¹Σ	C_∞v
433	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
434	AlBr	Aluminum monobromide
435	GaCl	Gallium monochloride	¹Σ_G	C_∞v
436	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
437	GaBr	Gallium monobromide
438	CF	Fluoromethylidyne	²Π	C_∞v
439	CCl	carbon monochloride	²Π	C_∞v
440	SiF	silicon monofluoride	²Π	C_∞v
441	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
442	SiCl	Clorosilylidyne	²Π	C_∞v
443	CBr	Carbon monobromide	²Π	C_∞v
444	GeF	Germanium monofluoride	²Π	C_∞v
445	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
446	GeCl	Germanium monochloride	²Π	C_∞v
447	GeCl⁺	Germanium monochloride cation
448	SiBr	Silicon monobromide	²Π	C_∞v
449	SiBr⁺	Silicon monobromide cation
450	NF	nitrogen fluoride	³Σ	C_∞v
451	NCl	nitrogen monochloride	³Σ	C_∞v
452	AsF	Arsenic monofluoride	³Σ	C_∞v
453	AsCl	Arsenic monochloride	³Σ	C_∞v
454	PBr	Phosphorus monobromide
455	FO	Oxygen monofluoride	²Π	C_∞v
456	ClO	Monochlorine monoxide	²Π	C_∞v
457	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
458	SF	Monosulfur monofluoride	²Π	C_∞v
459	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
460	SCl	sulfur monochloride	²Π	C_∞v
461	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
462	BrO	Bromine monoxide	²Π	C_∞v
463	BrO⁺	Bromine monoxide cation
464	SeF	Selenium monofluoride	²Π	C_∞v
465	SBr	Sulfur monobromide radical
466	SBr⁺	Sulfur monobromide cation
467	SeCl	Selenium monochloride	²Π	C_∞v
468	SeBr	Selenium monobromide
469	BrCl	Bromine monochloride	¹Σ	C_∞v
470	F₂	Fluorine diatomic	¹Σ_g	D_∞h
471	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
472	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
473	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
474	ClF⁺	clorine monofluoride cation	²Π	C_∞v
475	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
476	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
477	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
478	BrF	Bromine monofluoride	¹Σ	C_∞v
479	Br₂	Bromine diatomic	¹Σ_g	D_∞h
480	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
481	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
482	HCF	Fluoromethylene	¹A^'	C_s
483	HCF	Fluoromethylene	³A^"	C_s
484	HSiF	fluorosilylene
485	HSiCl	Chlorosilylene
486	HSiBr	monobromosilylene
487	HOF	Hypofluorous acid	¹A^'	C_s
488	HOCl	hypochlorous acid	¹A^'	C_s
489	HOCl⁺	hypochlorous acid cation
490	HOBr	Hypobromous acid	¹A^'	C_s
491	F₂H⁺	Fluorine, protonated	¹A^'	C_s
492	ClFH⁺	Chlorine fluoride, F-protonated
493	FClH⁺	Chlorine fluoride, Cl-protonated
494	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
495	CH₂Br	bromomethyl radical
496	CH₂F	fluoromethyl radical	²A	C_s
497	CH₂F⁺	fluoromethyl cation
498	CH₂Cl⁺	chloromethyl cation
499	CH₂Cl	chloromethyl radical	²A^'	C_s
500	CH₂Cl	chloromethyl radical	²B₁	C_2v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

³Σ^-

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

ND₂

Amidogen-d2

²B₁

C_2v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

100

NH₂⁺

Amino cation

¹A₁

C_2v

101

NH₃

Ammonia

¹A₁

C_3v

102

NH₃^-

Ammonia anion

²A₁

C_3v

103

NH₃⁺

ammonia cation

²A₂^"

D_3h

104

PH₃

Phosphine

¹A₁

C_3v

105

PH₃⁺

Phosphine cation

²A₁

C_3v

106

AsH₃

Arsine

¹A₁

C_3v

107

AsH₃⁺

Arsine cation

²A₁

C_3v

108

AsH₄⁺

Arsonium

109

NH₄

Ammonium radical

110

NH₄⁺

ammonium cation

¹A₁

T_d

111

PH₄

Phosphoranyl radical

112

PH₄⁺

phosphonium cation

113

Oxygen atom

³S

K_h

114

Sulfur atom

³P

K_h

115

Sulfur atom

116

S^-

Sulfur atom anion

²P

K_h

117

S⁺

Sulfur atom cation

⁴S

K_h

118

Selenium atom

³P

K_h

119

Se^-

Selenium atom anion

²P

K_h

120

Se⁺

Selenium atom cation

⁴S

K_h

121

Hydroxyl radical

²Π

C_∞v

122

OH^-

hydroxide anion

¹Σ

C_∞v

123

OH⁺

hydoxyl cation

³Σ

C_∞v

124

Mercapto radical

²Π

C_∞v

125

HS^-

mercapto anion

¹Σ

C_∞v

126

HS⁺

sulfur monohydride cation

³Σ

C_∞v

127

CrH

Chromium hydride

⁶Σ

C_∞v

128

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

129

HSe

Selenium monohydride

²Π

C_∞v

130

HSe^-

selenium monohydride anion

¹Σ

C_∞v

131

HSe⁺

selenium monohydride cation

³Σ

C_∞v

132

H₂O

Water

¹A₁

C_2v

133

H₂O^-

water anion

²A₁

C_2v

134

H₂O^-

water anion

²A^'

C_s

135

H₂O⁺

water cation

²B₁

C_2v

136

HDO

Water-d1

¹A₁

C_2v

137

H₂S

Hydrogen sulfide

¹A₁

C_2v

138

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

139

H₂Se

Hydrogen selenide

¹A₁

C_2v

140

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

141

H₃O⁺

hydronium cation

¹A₁

C_3v

142

H₃S⁺

Sulfonium cation

¹A₁

C_3v

143

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

144

Fluorine atom

²P

K_h

145

F^-

Fluorine atom anion

¹S

K_h

146

F⁺

Fluorine atom cation

³S

K_h

147

F⁺

Fluorine atom cation

¹D

K_h

148

Chlorine atom

²P

K_h

149

Cl^-

Chlorine atom anion

¹S

K_h

150

Cl⁺

Chlorine atom cation

³P

K_h

151

Cl⁺

Chlorine atom cation

¹D

K_h

152

Bromine atom

²P

K_h

153

Br^-

Bromine atom anion

¹S

K_h

154

Br⁺

Bromine atom cation

³P

K_h

155

Hydrogen fluoride

¹Σ

C_∞v

156

HF^-

hydrogen fluoride anion

²Σ

C_∞v

157

HF⁺

hydrogen fluoride cation

²Π

C_∞v

158

HCl

Hydrogen chloride

¹Σ

C_∞v

159

HCl^-

hydrogen chloride anion

²Σ

C_∞v

160

HCl⁺

hydrogen chloride cation

²Π

C_∞v

161

HBr

hydrogen bromide

¹Σ

C_∞v

162

HBr^-

hydrogen bromide anion

²Σ

C_∞v

163

HBr⁺

hydrogen bromide cation

²Π

C_∞v

164

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

165

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

166

Neon atom

¹S

K_h

167

Neon atom

168

Krypton atom

¹S

K_h

169

Kr⁺

Krypton cation

²P

K_h

170

HeLi⁺

Helium Lithium cation

171

NeH

neon hydrogen

²Σ

C_∞v

172

ArH⁺

Argon hydride cation

¹Σ

C_∞v

173

KrH⁺

Protonated Krypton

¹Σ

C_∞v

174

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

175

NaLi

lithium sodium

¹Σ

C_∞v

176

Na₂

Sodium diatomic

¹Σ_g

D_∞h

177

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

178

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

179

NaK⁺

Sodium Potassium diatomic cation

180

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

181

BeMg

Beryllium Magnesium

¹Σ

C_∞v

182

LiB

Lithium boride

³Π

C_∞v

183

LiAl

Lithium Aluminum

184

NaAl

Sodium aluminum

¹Σ

C_∞v

185

BeB

Beryllium monoboride

²Π

C_∞v

186

B₂

Boron diatomic

³Σ_g

D_∞h

187

B₂

Boron diatomic

¹Σ_g

D_∞h

188

B₂

Boron diatomic

⁵Σ_u

D_∞h

189

B₂⁺

Boron diatomic cation

²Π

D_∞h

190

BAl

Boron Aluminum

³Σ

C_∞v

191

Al₂

Aluminum diatomic

³Σ_g

D_∞h

192

BGa

Boron Gallium

³Σ

C_∞v

193

AlGa

Aluminum Gallium

³Σ

C_∞v

194

AlGa

Aluminum Gallium

¹Σ

C_∞v

195

Ga₂

Gallium diatomic

³P_iu

196

HBBH

Diborane(2)

³Σ_G

D_∞h

197

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

198

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

199

B₂H₆

Diborane

¹A_g

D_2h

200

B₂H₆⁺

Diborane cation

201

Al₂H₆

dialane

¹A_G

D_2h

202

Ga₂H₆

digallane

¹A_G

D_2h

203

BeC

Beryllium Carbide

³Σ^-

C_∞v

204

BeC

Beryllium Carbide

205

CaC

Calcium monocarbide

206

AlC

Aluminum carbide

⁴Σ

C_∞v

207

BSi

Boron silicide

⁴Σ

C_∞v

208

BSi

Boron silicide

²Σ

C_∞v

209

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

210

C₂

Carbon diatomic

³Π_u

D_∞h

211

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

212

SiC

silicon monocarbide

³Σ

C_∞v

213

SiC

silicon monocarbide

¹Σ

C_∞v

214

GeC

Germanium monocarbide

¹Σ

C_∞v

215

SiGe

Silicon Germanium

216

C₂H

Ethynyl radical

²Σ

C_∞v

217

C₂H^-

Ethynyl anion

¹Σ

C_∞v

218

C₂H₂

Acetylene

¹Σ_g

D_∞h

219

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

220

C₂H₂⁺

acetylene cation

221

H₂CC^-

vinylidene anion

222

HCCH^-

acetylene anion

223

HCCH^-

acetylene anion

224

Si₂H₂

disilyne

225

Si₂H₂

disilyne

226

Si₂H₂

disilyne

227

Si₂H₂

disilyne

228

CH₃Li

methyl lithium

¹A₁

C_3v

229

CH₂BH

methyleneborane

¹A₁

C_2v

230

C₂H₃

vinyl

²A^'

C_s

231

C₂H₃^-

vinyl anion

¹A^'

C_s

232

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

233

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

234

C₂H₄

Ethylene

¹A_g

D_2h

235

C₂H₄^-

Ethylene anion

²A_g

C_2h

236

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

237

C₂H₄⁺

Ethylene cation

²B₃

D₂

238

Si₂H₄

Disilene

239

Si₂H₄

Disilene

240

Si₂H₄

Disilene

241

CH₃BH₂

methylborane

¹A^'

C_s

242

C₂H₅

Ethyl radical

²A^'

C_s

243

C₂H₆

Ethane

¹A_1g

D_3d

244

Si₂H₆

disilane

¹E_u

D_3d

245

LiN

Lithium Nitride

³Σ

C_∞v

246

LiP

Lithium monophosphide

247

LiP

Lithium monophosphide

248

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

249

MgN

Magnesium Nitride

250

MgN

Magnesium Nitride

251

Boron monophosphide

³Π

C_∞v

252

Boron monophosphide

¹Σ

C_∞v

253

AlP

Aluminum monophosphide

³Σ

C_∞v

254

AlP

Aluminum monophosphide

³Π

C_∞v

255

AlP

Aluminum monophosphide

¹Σ

C_∞v

256

GaP

Gallium monophosphide

³Σ

C_∞v

257

GaP

Gallium monophosphide

¹Σ

C_∞v

258

GaAs

Gallium arsenide

³Π

259

GaAs

Gallium arsenide

¹Σ

260

boron nitride

³Π

C_∞v

261

boron nitride

¹Σ

C_∞v

262

AlN

Aluminum nitride

³Π_i

C_∞v

263

Cyano radical

²Σ

C_∞v

264

CN^-

cyanide anion

¹Σ

C_∞v

265

SiP

Silicon monophosphide

²Π

C_∞v

266

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

267

N₂

Nitrogen diatomic

268

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

269

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

270

Phosphorus mononitride

¹Σ

C_∞v

271

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

272

HCN

Hydrogen cyanide

¹Σ

C_∞v

273

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

274

HNC⁺

hydrogen isocyanide cation

275

HCP⁺

Phosphaethyne cation

276

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

277

LiNH₂

lithium amide

278

HBNH

Boranimine

¹Σ

C_∞v

279

H₂NN

Isodiazene

280

N₂H₂

(E)-diazene

¹A_g

C_2h

281

N₂H₂

(Z)-Diazene

¹A₁

C_2v

282

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

283

CH₂NH

Methanimine

¹A^'

C_s

284

CH₂NH⁺

Methanimine cation

285

CHNH₂

aminomethylene

286

CHNH₂⁺

Aminocarbene cation

287

CH₂PH

Phosphaethene

¹A^'

C_s

288

BH₂NH₂

Boranamine

289

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

290

N₂H₄

Hydrazine

¹A

C₂

291

N₂H₄⁺

hydrazine cation

²A_G

C_2h

292

CH₃NH₂

methyl amine

¹A^'

C_s

293

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

294

SiH₃NH₂

Silane, amino

295

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

296

BH₃PH₃

borane phosphine

297

BH₃NH₃

borane ammonia

¹A₁

C_3v

298

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

299

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

300

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

301

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

302

N₂H₇⁺

ammonia ammonium dimer

303

LiO

lithium oxide

²Σ

C_∞v

304

LiS

Lithium monosulfide

²Π

C_∞v

305

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

306

NaO

sodium monoxide

²Σ

C_∞v

307

Potassium monoxide

²Σ

C_∞v

308

KO⁺

Potassium monoxide cation

³Σ

C_∞v

309

NaS

Sodium sulfide

²Π

C_∞v

310

LiSe

Lithium monoselenide

311

CaO

Calcium monoxide

¹Σ

C_∞v

312

CaS

Calcium sulfide

¹Σ

C_∞v

313

boron monoxide

²Σ

C_∞v

314

AlO

Aluminum monoxide

²Σ

C_∞v

315

boron sulfide

²Σ

C_∞v

316

AlS

Aluminum sulfide

²Σ

C_∞v

317

ScO

Scandium monoxide

²Σ

C_∞v

318

GaO

Gallium monoxide

²Σ

C_∞v

319

GaS

Gallium monosulfide

320

Carbon monoxide

¹Σ

C_∞v

321

CO^-

carbon monoxide anion

²Π

C_∞v

322

CO⁺

carbon monoxide cation

²Σ

C_∞v

323

SiO

Silicon monoxide

¹Σ

C_∞v

324

SiS

silicon monosulfide

¹Σ

C_∞v

325

TiO

Titanium monoxide

³Δ

C_∞v

326

CSe

Carbon monoselenide

¹Σ

C_∞v

327

GeO

Germanium monoxide

¹Σ

C_∞v

328

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

329

GeS

Germanium monosulfide

¹Σ

C_∞v

330

SiSe

Silicon Monoselenide

331

SiSe⁺

Silicon Monoselenide cation

332

GeSe

Germanium monoselenide

333

Nitric oxide

²Π

C_∞v

334

NO^-

nitric oxide anion

³Σ

C_∞v

335

NO⁺

nitric oxide cation

¹Σ

C_∞v

336

Mononitrogen monosulfide

²Π

C_∞v

337

Phosphorus monoxide

²Π

C_∞v

338

phosphorus sulfide

²Σ

C_∞v

339

Vanadium monoxide

⁴Σ^-

340

NSe

Nitrogen monoselenide

²Π

C_∞v

341

AsS

Arsenic monosulfide

²Π

C_∞v

342

PSe

Phosphorus monoselenide

²Π

C_∞v

343

AsSe

Arsenic monoselenide

²Π

C_∞v

344

O₂

Oxygen diatomic

³Σ_g

D_∞h

345

O₂^-

oxygen diatomic anion

²Π

D_∞h

346

O₂^--

dioxygen dianion

347

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

348

Sulfur monoxide

³Σ

C_∞v

349

Sulfur monoxide

¹Σ

C_∞v

350

SO⁺

sulfur monoxide cation

²Π

C_∞v

351

S₂

Sulfur diatomic

³Σ_g

D_∞h

352

SeO

Selenium monoxide

³Σ

C_∞v

353

Se₂

Selenium diatomic

³Σ_g

D_∞h

354

LiOH

lithium hydroxide

¹Σ

C_∞v

355

KOH

Potassium hydroxide

¹Σ

C_∞v

356

BeOH

beryllium monohydroxide

²A^'

C_s

357

BeOH

beryllium monohydroxide

²Σ

C_∞v

358

MgOH

magnesium hydroxide

²A^'

C_s

359

HBO

Boron hydride oxide

¹Σ

C_∞v

360

HBS

hydrogen boron sulfide

¹Σ

C_∞v

361

COH

Hydroxymethylidyne

362

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

363

HCO

Formyl radical

²A^'

C_s

364

HCO^-

formyl anion

¹A^'

C_s

365

HCO⁺

Formyl cation

¹Σ

C_∞v

366

HNO

Nitrosyl hydride

¹A^'

C_s

367

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

368

NOH

Hydroxyimidogen

³A^"

C_s

369

NOH⁺

O-protonated nitric oxide

²A^'

C_s

370

HO₂

Hydroperoxy radical

²A^"

C_s

371

HO₂⁺

Hydroperoxy cation

³A^"

C_s

372

HSO⁺

Sulfur Monoxide, S-protonated

373

SOH

Sulfur Hydroxide

374

SOH⁺

Sulfur Monoxide, protonated

375

H₂CO

Formaldehyde

¹A₁

C_2v

376

H₂CO^-

formaldehyde anion

²A^'

C_s

377

H₂CO^-

formaldehyde anion

378

H₂CO⁺

formaldehyde cation

²B₂

C_2v

379

H₂CS

Thioformaldehyde

¹A₁

C_2v

380

H₂CS^-

thioformaldehyde anion

381

H₂CS^-

thioformaldehyde anion

382

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

383

H₂CSe

Selenoformaldehyde

384

H₂NO

nitroxide

²B₁

C_2v

385

H₂NO

nitroxide

²A^'

C_s

386

H₂O₂

Hydrogen peroxide

¹A

C₂

387

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

388

H₂OO

water oxide

389

HOSH

hydrogen thioperoxide

390

H₂S₂

Disulfane

¹A

C₂

391

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

392

H₂Se₂

hydrogen diselenide

393

CH₂OH

Hydroxymethyl radical

²A

C₁

394

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

395

CH₃O^-

methoxy anion

¹A₁

C_3v

396

CH₃O⁺

Methoxy cation

³A₁

C_3v

397

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

398

NH₂OH

hydroxylamine

¹A^'

C_s

399

NH₂OH⁺

Hydroxylamine cation

400

NH₂SH

Thiohydroxylamine

401

NH₂SH

Thiohydroxylamine

402

NH₃S

sulfidoazane

403

CH₃OH

Methyl alcohol

¹A^'

C_s

404

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

405

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

406

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

407

CH₃SH

Methanethiol

¹A^'

C_s

408

CH₃SH⁺

Methanethiol cation

²A^"

C_s

409

SiH₃OH

silanol

410

NH₂OH₂⁺

protonated hydroxylamine

411

NH₃OH⁺

N-protonated hydroxylamine

412

H₂OH₂O

water dimer

¹A^'

C_s

413

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

414

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

415

LiF

lithium fluoride

¹Σ

C_∞v

416

LiCl

lithium chloride

¹Σ

C_∞v

417

NaF

sodium fluoride

¹Σ

C_∞v

418

NaF⁺

sodium fluoride cation

²Σ

C_∞v

419

NaCl

Sodium Chloride

¹Σ

C_∞v

420

LiBr

Lithium Bromide

¹Σ

C_∞v

421

LiF⁺

lithium fluoride cation

²Π

C_∞v

422

BeF

Beryllium monofluoride

²Σ

C_∞v

423

BeCl

beryllium monochloride

²Σ

C_∞v

424

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

425

TiCl

Titanium Monochloride

⁴Σ

C_∞v

426

ZnF

Zinc monofluoride

²Σ

C_∞v

427

CaBr

Calcium monobromide

428

Boron monofluoride

¹Σ

C_∞v

429

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

430

AlCl

Aluminum monochloride

¹Σ

C_∞v

431

ScF

Scandium monofluoride

¹Σ

C_∞v

432

GaF

Gallium monofluoride

¹Σ

C_∞v

433

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

434

AlBr

Aluminum monobromide

435

GaCl

Gallium monochloride

¹Σ_G

C_∞v

436

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

437

GaBr

Gallium monobromide

438

Fluoromethylidyne

²Π

C_∞v

439

CCl

carbon monochloride

²Π

C_∞v

440

SiF

silicon monofluoride

²Π

C_∞v

441

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

442

SiCl

Clorosilylidyne

²Π

C_∞v

443

CBr

Carbon monobromide

²Π

C_∞v

444

GeF

Germanium monofluoride

²Π

C_∞v

445

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

446

GeCl

Germanium monochloride

²Π

C_∞v

447

GeCl⁺

Germanium monochloride cation

448

SiBr

Silicon monobromide

²Π

C_∞v

449

SiBr⁺

Silicon monobromide cation

450

nitrogen fluoride

³Σ

C_∞v

451

NCl

nitrogen monochloride

³Σ

C_∞v

452

AsF

Arsenic monofluoride

³Σ

C_∞v

453

AsCl

Arsenic monochloride

³Σ

C_∞v

454

PBr

Phosphorus monobromide

455

Oxygen monofluoride

²Π

C_∞v

456

ClO

Monochlorine monoxide

²Π

C_∞v

457

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

458

Monosulfur monofluoride

²Π

C_∞v

459

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

460

SCl

sulfur monochloride

²Π

C_∞v

461

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

462

BrO

Bromine monoxide

²Π

C_∞v

463

BrO⁺

Bromine monoxide cation

464

SeF

Selenium monofluoride

²Π

C_∞v

465

SBr

Sulfur monobromide radical

466

SBr⁺

Sulfur monobromide cation

467

SeCl

Selenium monochloride

²Π

C_∞v

468

SeBr

Selenium monobromide

469

BrCl

Bromine monochloride

¹Σ

C_∞v

470

F₂

Fluorine diatomic

¹Σ_g

D_∞h

471

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

472

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

473

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

474

ClF⁺

clorine monofluoride cation

²Π

C_∞v

475

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

476

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

477

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

478

BrF

Bromine monofluoride

¹Σ

C_∞v

479

Br₂

Bromine diatomic

¹Σ_g

D_∞h

480

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

481

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

482

HCF

Fluoromethylene

¹A^'

C_s

483

HCF

Fluoromethylene

³A^"

C_s

484

HSiF

fluorosilylene

485

HSiCl

Chlorosilylene

486

HSiBr

monobromosilylene

487

HOF

Hypofluorous acid

¹A^'

C_s

488

HOCl

hypochlorous acid

¹A^'

C_s

489

HOCl⁺

hypochlorous acid cation

490

HOBr

Hypobromous acid

¹A^'

C_s

491

F₂H⁺

Fluorine, protonated

¹A^'

C_s

492

ClFH⁺

Chlorine fluoride, F-protonated

493

FClH⁺

Chlorine fluoride, Cl-protonated

494

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

495

CH₂Br

bromomethyl radical

496

CH₂F

fluoromethyl radical

²A

C_s

497

CH₂F⁺

fluoromethyl cation

498

CH₂Cl⁺

chloromethyl cation

499

CH₂Cl

chloromethyl radical

²A^'

C_s

500

CH₂Cl

chloromethyl radical

²B₁

C_2v

501

NH₂Cl

chloramine

¹A^'

C_s

502

CH₃F⁺

methyl fluoride cation

503

CD₃F

methylfluoride-d3

¹A₁

C_3v

504

CH₃F

Methyl fluoride

¹A₁

C_3v

505

CH₃Cl

Methyl chloride

¹A₁

C_3v

506

CH₃Cl⁺

Methyl chloride cation

507

SiH₃F

monofluorosilane

¹A₁

C_3v

508

SiH₃Cl

chlorosilane

¹A₁

C₁

509

CH₃Br

methyl bromide

¹A₁

C_3v

510

GeH₃F

monofluorogermane

511

GeH₃Cl

monochlorogermane

512

SiH₃Br

bromosilane

¹A₁

C_3v

513

NH₃Cl⁺

protonated monochloroammonia

514

CH₃ClH⁺

methyl chloride, protonated

515

NH₄Cl

Ammonium chloride

516

LiNe⁺

Lithium Neon cation

517

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

518

Ar₂

Argon diatomic

¹S_g

D_∞h

519

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

520

Li₃

Lithium trimer

²B₂

C_2v

521

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

522

C₃

carbon trimer

¹Σ_g

D_∞h

523

C₃

carbon trimer

¹A₁

C_2v

524

SiC₂

Silicon dicarbide

525

C₃H₃

cyclopropenyl radical

²A^'

C_s

526

C₃H₃

Propargyl radical

²B₁

C_s

527

C₃H₄

cyclopropene

¹A₁

C_2v

528

CH₂CCH₂

allene

¹A₁

D_2d

529

CH₃CCH

propyne

¹A^'

C_3v

530

C₃H₅

Allyl radical

²A₂

C_2v

531

C₃H₆

Cyclopropane

¹A₁^'

D_3h

532

CH₂CHCH₃

Propene

¹A^'

C_s

533

C₃H₇

n-Propyl radical

²A^"

C₁

534

C₃H₇⁺

cyclopropane, protonated

535

CH₃CHCH₃

Isopropyl radical

²A

C₂

536

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

537

C₃H₈

Propane

¹A₁

C_2v

538

Si₃H₈

trisilane

539

LiCN

lithium cyanide

¹Σ

C*V LiCN

540

LiCN

lithium cyanide

¹A^'

C_s

541

LiCN

lithium cyanide

¹Σ

C*V LiNC

542

NaCN

Sodium Cyanide

¹Σ

C_∞v

543

NaCN

Sodium Cyanide

¹A

C_s

544

NaCN

Sodium Cyanide

¹Σ

C_∞v

545

KCN

Potassium cyanide

¹Σ

C_∞v

546

KCN

Potassium cyanide

¹Σ

C_∞v

547

KCN

Potassium cyanide

¹A^'

C_s

548

ZnCN

Zinc monocyanide

²Σ

C_∞v

549

ZnNC

Zinc isocyanide

²Σ

C_∞v

550

AlCN

Aluminum monocyanide

551

AlNC

Aluminum isocyanide

552

CNN

Diazocarbene

553

N₃

azide radical

²Π_g

D_∞h

554

N₃⁺

azide cation

³Σ_g

D_∞h

555

N₃⁺

azide cation

³Σ

C_∞v

556

HCCN

cyanomethylene

³A^"

C_s

557

HCCN

cyanomethylene

³Σ

C_∞v

558

HCCN

cyanomethylene

559

HN₃

hydrogen azide

¹A^'

C_s

560

HN₃⁺

Hydrazoic acid cation

561

HNCNH

diiminomethane

¹A

C₂

562

NH₂CN

cyanamide

¹A₁

C_2v

563

HNNNH⁺

1,2-Triazadienium

564

NH₂NN⁺

hydrazoic acid, protonated

565

CH₃CN

Acetonitrile

¹A₁

C_3v

566

CH₃CN^-

acetonitrile anion

²E

C_3v

567

CH₃CN^-

acetonitrile anion

²A^'

C_s

568

CHNCH₂

2H-Azirine

569

CHNHCH

1H-Azirine

570

H₂CCNH

Ethenimine

571

H₂CNCH

methyleneaminomethylene

572

HCCNH₂

Ethynamine

573

HCNCH₂⁺

2H-Azirine cation

574

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

575

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

576

NH₂CNH⁺

cyanamide, cn protonated

577

NH₃CN⁺

cyanamide, amine protonated

578

CH₂CHNH

vinylazine

²A^"

CS cis

579

CH₂CHNH

vinylazine

²A^"

CS trans

580

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

581

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

582

CH₃CH₂NH₂

Ethylamine

583

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

584

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

585

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

586

Li₂O

dilithium oxide

¹Σ_g

D_∞h

587

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

588

Li₂S

dilithium sulfide

¹A₁

C_2v

589

Na₂O

disodium monoxide

¹Σ_g

Linear

590

Na₂O

disodium monoxide

¹A₁

C_2v

591

Na₂S

Sodium sulfide

592

Na₂S

Sodium sulfide

593

LiO₂

Lithium dioxide

594

NaO₂

Sodium superoxide

595

CCO

Dicarbon monoxide

³Σ

C_∞v

596

CCO

Dicarbon monoxide

¹Π

C_∞v

597

NCO

isocyanato radical

²Π

C_∞v

598

BO₂

Boron dioxide

²A^'

D_∞h

599

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

600

N₂O

Nitrous oxide

¹Σ

C_∞v

601

N₂O^-

Nitrous oxide anion

²A^'

C_s

602

CO₂

Carbon dioxide

¹Σ_g

D_∞h

603

OCS

Carbonyl sulfide

¹Σ

C_∞v

604

CS₂

Carbon disulfide

¹Σ_g

D_∞h

605

CS₂^-

Carbon disulfide anion

²A₁

C_2v

606

TiO₂

Titanium dioxide

¹A₁

C_2v

607

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

608

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

609

OCSe

Carbonyl selenide

¹Σ

C_∞v

610

SCSe

Carbon sulfide selenide

611

CSe₂

Carbon diselenide

¹A₁

D_∞h

612

NO₂

Nitrogen dioxide

²A₁

C_2v

613

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

614

NSO

sulfinyl amidogen

615

SNO

Nitrogen oxide sulfide

616

O₃

Ozone

¹A₁

C_s

617

SO₂

Sulfur dioxide

¹A₁

C_2v

618

SSO

Disulfur monoxide

¹A^'

C_s

619

S₃

Sulfur trimer

¹A₁

C_2v

620

S₃

Sulfur trimer

621

S₃⁺

Sulfur trimer cation

²B₂

C_2v

622

SeO₂

Selenium dioxide

¹A₁

C_2v

623

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

624

HCCO

ketenyl radical

²Π

C_∞v

625

HCCO

ketenyl radical

²A^"

C_s

626

HCNO

fulminic acid

¹Σ

C_∞v

627

HCNO

fulminic acid

¹A^'

C_s

628

HNCS

Isothiocyanic acid

629

HNCS

Isothiocyanic acid

630

HSCN

thiocyanic acid

¹A^'

C_s

631

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

632

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

633

HOCO

Hydrocarboxyl radical

¹A^'

cis

634

HOCO

Hydrocarboxyl radical

¹A^'

trans

635

O₃H⁺

protonated ozone

¹A^'

C_s

636

O₃H⁺

protonated ozone

637

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

638

C₂H₂O

Oxirene

¹A₁

C_2v

639

CH₂CO

Ketene

¹A₁

C_2v

640

CH₂CS

Thioketene

641

Be(OH)₂

Beryllium hydroxide

642

Be(OH)₂

Beryllium hydroxide

643

Be(OH)₂

Beryllium hydroxide

644

NH₂NO

Nitrosamide

¹A

C₁

645

H₂COO

Dioxymethyl radical

²A^'

C_s

646

H₂COO⁺

dioxymethyl cation

²A^'

C_s

647

HCOOH

Formic acid

¹A^'

C_s

648

HCOOH

Formic acid

649

HSSSH

trisulfane

¹A^'

C_s

650

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

651

BH₃CO

Borane carbonyl

¹A₁

C_3v

652

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

653

CH₂COH⁺

ketene, protonated

654

CH₃CO

Acetyl radical

²A^'

C_s

655

CH₂NOH

formaldoxime

¹A^'

C_s

656

CH₃NO

nitrosomethane

¹A^'

C_s

657

CHONH₂

formamide

¹A^'

Planar

658

CHONH₂

formamide

¹A

Non-Planar

659

CNOH₃

1,2-oxaziridine

¹A

C₁

660

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

661

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

662

CHSNH₂

thioformamide

663

NHCHSH

Methanimidothioic acid

664

CH₃OO

methylperoxy radical

²A^"

C_s

665

C₂H₄O

Ethylene oxide

¹A₁

C_2v

666

C₂H₄O⁺

ethylene oxide cation

667

CH₃CHO

Acetaldehyde

¹A^'

C_s

668

CH₃CHO⁺

acetaldehyde cation

669

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

670

C₂H₄S

Thiirane

¹A₁

C_2v

671

CH₂CHSH

Ethenethiol

672

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

673

NH₂CHOH⁺

Formamide, O-protonated

674

CH₃SSH

Hydrogen methyl disulfide

675

HSCH₂SH

Methanedithiol

676

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

677

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

678

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

679

NH₂CH₂OH

aminomethanol

680

CH₃CH₂OH

Ethanol

¹A^'

C_s

681

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

682

CH₃CH₂SH

ethanethiol

¹A^'

C_s

683

CH₃CH₂SH

ethanethiol

¹A

C₁

684

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

685

CH₃SCH₃⁺

dimethyl sulfide cation

686

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

687

CuF₂

Copper difluoride

²Π_g

D_∞h

688

CNF

iso cyanogen fluoride

¹Σ

C_∞v

689

BrCN

Cyanogen bromide

¹Σ

C_∞v

690

FBO

Boron monofluoride monoxide

691

BeBr₂

Beryllium bromide

692

CaBr₂

Calcium dibromide

693

FCO

Carbonyl fluoride

²A^'

C_s

694

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

695

ClCO

carbonyl monochloride

²A^'

C_s

696

BF₂

Boron difluoride radical

²A₁

C_2v

697

FNO

Nitrosyl fluoride

¹A^'

C_s

698

ClNO

Nitrosyl chloride

¹A^'

C_s

699

FNS

Thionitrosyl fluoride

¹A^'

C_s

700

FSN

Thiazyl fluoride

¹A^'

C_s

701

OPCl

Phosphorus oxychloride

702

CF₂

Difluoromethylene

¹A₁

D_∞h

703

CFCl

chlorofluoromethylene

¹A^'

C_s

704

SiF₂

Silicon difluoride

¹A₁

C_2v

705

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

706

GeCl₂

Germanium dichloride

¹A₁

C_2v

707

CBr₂

dibromomethylene

¹A₁

C_2v

708

CBr₂

dibromomethylene

³B₁

C_2v

709

FOO⁺

Fluorine dioxide cation

710

ClOO

chloroperoxy radical

²A^"

C_s

711

OClO

Chlorine dioxide

²B₁

D_∞h

712

OClO^-

Chlorine dioxide anion

¹A^'

C_s

713

ClSO

Sulfur chloride oxide

²A^"

C_s

714

BrOO

Bromine dioxide

715

OBrO

Bromine dioxide radical

²B₁

C_2v

716

NF₂

Difluoroamino radical

²B₁

C_2v

717

PF₂

Phosphorus difluoride

718

PF₂⁺

Phosphorus difluoride cation

719

FClO

chlorosyl fluoride

¹A^'

C_s

720

ClOF

Chlorine hypofluorite

¹A^'

C_s

721

SF₂

sulfur difluoride

¹A₁

C_2v

722

SeF₂

Selenium difluoride

723

SeCl₂

Selenium Dichloride

724

SBr₂

Sulfur dibromide

725

SeBr₂

Selenium dibromide

726

Br₃^-

tribromide anion

727

SFCl

Sulfur chloride fluoride

728

HCCF

Fluoroacetylene

¹Σ

C_∞v

729

HCCCl

Chloroacetylene

¹Σ

C_∞v

730

HCCBr

bromoacetylene

¹Σ

C_∞v

731

HFCO⁺

formyl fluoride cation

²A^'

C_s

732

CHCl₂

dichloromethyl radical

²B₁

C_2v

733

CHCl₂

dichloromethyl radical

²A^'

C_s

734

CHF₂

difluoromethyl radical

²A

C_s

735

CHF₂⁺

difluoromethyl cation

736

CHFCl

Chlorofluoromethyl radical

737

CHFCl⁺

Chlorofluoromethyl cation

738

CHCl₂⁺

dichloromethyl cation

739

CHBr₂

dibromomethyl radical

740

NHF₂

difluoramine

741

NHCl₂

dichloroamine

742

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

743

SiH₂F₂

difluorosilane

744

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

745

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

746

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

747

CH₂Br₂

dibromomethane

¹A₁

C_2v

748

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

749

CH₃MgBr

Methyl Magnesium Bromide

750

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

751

CH₂FOH

fluoromethanol

752

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

753

CHClCH₃

1-chloroethyl radical

²A

C₁

754

C₂H₅Br

Ethyl bromide

¹A^'

C_s

755

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

756

C₄

Carbon tetramer

³Σ_g

D_∞h

757

C₄

Carbon tetramer

758

C₄H₂

Diacetylene

¹Σ_g

D_∞h

759

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

760

C₄H₄

Tetrahedrane

761

C₄H₆

1-Methylcyclopropene

¹A

C₁

762

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

763

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

764

C₄H₈

methylcyclopropane

¹A^'

C_s

765

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

766

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

767

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

768

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

769

Li₃N

trilithium nitride

¹A^'

D_3h

770

Li₃N

trilithium nitride

¹A₁

C_3v

771

C₂N₂

Cyanogen

¹Σ_g

D_∞h

772

As₄

Arsenic tetramer

¹A₁

T_d

773

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

774

H₂CNCN

cyanamide, methylene

775

HNCCNH

Ethenediimine

776

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

777

CH₃N₃

methyl azide

¹A^'

C_s

778

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

779

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

780

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

781

C₂H₅CN

ethyl cyanide

¹A^'

C_s

782

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

783

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

784

H₂NCHCHNH₂

diaminoethylene

785

CH₇N₃

triaminomethane

786

C₄H₈

cyclobutane

¹A₁

D_2d

787

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

788

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

789

N(SiH₃)₃

trisilylamine

790

(CH₃)₃NH⁺

protonated trimethyl amine

791

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

792

K₂O₂

dipotassium dioxide

793

C₃O

Tricarbon monoxide

¹Σ

C_∞v

794

ONNO

NO dimer

¹A_g

trans C2H

795

ONNO

NO dimer

¹A₁

cis C2V

796

S₂N₂

Disulfur dinitride

¹A_G

D_2h

797

CS₃^--

Carbonotrithioate

798

NO₃^-

nitrate anion

¹A₁^'

D_3h

799

SO₃

Sulfur trioxide

¹A₁^'

D_3h

800

SO₃^--

Sulfate dianion

801

S₄

Sulfur tetramer

802

S₄

Sulfur tetramer

803

S₄

Sulfur tetramer

804

HNO₃

Nitric acid

¹A^'

C_s

805

NH₂NO₂

nitramide

¹A^'

C_s

806

C₃H₂O

Propadienal

807

C₃H₂O

Propadienal

808

C₂H₂O₂

Ethanedial

¹A_g

C_2h

809

H₂SO₃

Sulfurous acid

¹A^'

C_s

810

C₂H₃NO

Nitrosoethylene

811

CH₃NCO

methylisocyante

812

HOCH₂CN

cyanomethanol

813

CH₃NO₂

Methane, nitro-

¹A^'

C_s

814

NH₂COOH

Carbamic acid

¹A^'

C_s

815

NH₂COOH

Carbamic acid

¹A

C₁

816

H₃AlO₃

Aluminum hydroxide

817

C₃H₄O

Cyclopropanone

¹A₁

C_2v

818

CH₂CHCHO

Acrolein

¹A^'

C_s

819

CH₂CHCHO

Acrolein

820

NH₂CONH₂

Urea

¹A₁

C_2v

821

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

822

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

823

CH₃COCH₂

Acetonyl radical

²A^"

C_s

824

CH₂C(OH)NH₂

1-amino vinyl alchohol

825

CH₃C(OH)=NH

Ethaninidic acid

826

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

827

HCONHCH₃

N-methylformamide

¹A^'

CS cis

828

HCONHCH₃

N-methylformamide

¹A^'

CS trans

829

CH₃CSNH₂

Ethanethioamide

830

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

831

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

832

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

833

C₃H₅OH

Cyclopropanol

¹A

C₁

834

C₃H₆O

2-Propen-1-ol

¹A

C₁

835

C₃H₆O

Acetone enol

¹A^'

C_s

836

C₃H₆O

Oxetane

¹A₁

C_2v

837

C₃H₆O

Oxetane

¹A^'

C_s

838

CH₃CH₂CHO

Propanal

¹A^'

C_s

839

CH₃COCH₃

Acetone

¹A₁

C_2v

840

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

841

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

842

C₃H₇OH

1-Propanol

843

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

844

Li₂F₂

Lithium fluoride dimer

845

FNO₂

Nitryl fluoride

¹A₁

C_2v

846

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

847

ClONO

chlorine nitrite

¹A^'

CS cis

848

CF₂O

Carbonic difluoride

¹A₁

C_2v

849

CF₂O⁺

Carbonic difluoride cation

850

BF₃⁺

boron trifluoride cation

²B₂

C_2v

851

BF₃⁺

boron trifluoride cation

852

BClF₂

Chlorodifluoroborane

853

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

854

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

855

BCl₃⁺

Boron Trichloride cation

856

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

857

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

858

CF₃

Trifluoromethyl radical

²A₁

C_3v

859

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

860

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

861

CF₂Cl

difluorochloromethyl radical

862

SiF₃

Silicon trifluoride radical

²A₁

C_3v

863

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

864

CFCl₂

dichlorofluoromethyl radical

865

CBr₃

tribromomethyl radical

866

ClO₂F

Chloryl fluoride

¹A^'

C_s

867

ClOOCl

Dichlorine dioxide

¹A

C₂

868

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

869

SSCl₂

Thiothionyl chloride

870

NF₃

Nitrogen trifluoride

¹A₁

C_3v

871

NCl₃

nitrogen trichloride

¹A₁

C_3v

872

AsCl₃

Arsenous trichloride

¹A₁

C_3v

873

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

874

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

875

ClF₃

Chlorine trifluoride

¹A₁

C_2v

876

HClO₃

Chloric Acid

¹A^'

C_s

877

HClO₃

Chloric Acid

¹A

C₁

878

CHF₃

Methane, trifluoro-

¹A₁

C_3v

879

SiHF₃

trifluorosilane

880

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

881

CHFClBr

fluorochlorobromomethane

¹A

C₁

882

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

883

CHBr₂F

dibromofluoromethane

884

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

885

AsF₃H⁺

Arsenic trifluoride, protonated

886

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

887

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

888

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

889

CHBrCHBr

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

890

CHBrCHBr

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

891

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

892

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

893

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

894

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

895

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

896

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

897

CH₂BrCH₂Cl

1-bromo-2-chloroethane

898

CH₂BrCH₂Cl

1-bromo-2-chloroethane

899

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

900

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

901

CH₂CHCH₂F

Allyl Fluoride

902

CH₂CHCH₂F

Allyl Fluoride

903

CH₃CHCHF

trans-1-Fluoro-1-propene

904

CH₂FCH₂OH

2-fluoroethanol

905

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

906

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

907

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

908

CH₂FCH₂CH₃

1-Fluoropropane

909

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

910

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

911

B₅H₉

pentaborane9

912

C₅H₄

pentatetraene

913

C₅H₆

Propellane

¹A₁

D_3h

914

C₅H₈

Bicyclo[1.1.1]pentane

915

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

916

C₅H₁₀

Cyclopentane

¹A

C₁

917

CH₂N₄

1H-Tetrazole

¹A^'

C_s

918

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

919

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

920

C₄H₄N

pyrrolide radical

²A₂

C_2v

921

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

922

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

923

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

924

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

925

C₄H₅N

Pyrrole

¹A₁

C_2v

926

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

927

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

928

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

929

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

930

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

931

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

932

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

933

B₂O₃

diboron trioxide

934

B₂O₃

diboron trioxide

935

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

936

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

937

HSO₄^-

bisulfate anion

¹A^'

C_s

938

CHOOCHO

diformyl ether

939

C₃H₃NO

Isoxazole

¹A^'

C_s

940

C₃H₃NO

Oxazole

¹A^'

C_s

941

C₃H₃NS

Thiazole

942

C₄H₄O

Furan

¹A₁

C₂

943

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

944

C₄H₄Se

selenophene

945

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

946

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

947

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

948

CH₂CHSCHCH₂

Divinyl sulfide

949

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

950

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

951

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

952

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

953

C₄H₁₀O

1-Butanol

¹A^'

C_s

954

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

955

C₄H₁₀O

Methyl propyl ether

¹A

C₁

956

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

957

C₄H₉SH

1-Butanethiol

958

BrONO₂

Bromine nitrate

¹A^'

C_s

959

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

960

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

961

TiF₄

Titanium tetrafluoride

¹A₁

T_d

962

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

963

GeF₄

Germanium tetrafluoride

¹A₁

T_d

964

CCl₄

Carbon tetrachloride

¹A₁

T_d

965

CBrCl₂F

bromodichlorofluoromethane

966

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

967

CBr₂ClF

dibromochlorofluoromethane

968

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

969

CFBr₃

fluorotribromomethane

¹A₁

C_3v

970

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

971

CBr₄

Carbon tetrabromide

¹A₁

T_d

972

SiBr₄

Silicon tetrabromide

¹A₁

T_d

973

GeBr₄

Germanium tetrabromide

974

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

975

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

976

SeF₄

Selenium tetrafluoride

977

SCl₄

Sulfur tetrachloride

978

CH₂ClCCCl

1,3-dichloropropyne

979

CHCl₂CCH

3,3-dichloropropyne

980

CHCl₂CHO

dichloroacetaldehyde

981

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

982

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

983

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

984

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

985

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

986

CH₂FCH₂CH₂F

1,3-difluoropropane

987

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

988

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

989

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

990

C₂H₂N₂O

Furazan

991

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

992

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

993

C₆H₂

hexatriyne

¹Σ_g

D_∞h

994

C₆H₆

Prismane

995

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

996

C₆H₆

Benzene

¹A_1g

D_6h

997

C₆H₆

Benzvalene

¹A₁

C_2v

998

C₆H₆

Dewar Benzene

999

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1000

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1001

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1002

C₆H₈

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

¹A^'

C_2h

1003

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1004

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1005

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1006

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1007

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1008

C₆H₁₂

hex-1-ene

¹A^'

C_s

1009

N₃P₃

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

1010

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1011

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1012

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1013

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1014

C₃H₂O₃

vinylene carbonate

1015

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1016

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1017

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1018

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1019

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1020

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1021

C₅H₆O

2H-Pyran

1022

C₅H₆O

Pentadienal

1023

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1024

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1025

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1026

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1027

C₅H₈O

Cyclopentanone

¹A

C₂

1028

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1029

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1030

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1031

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1032

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1033

C₄F₂

difluorobutadiyne

1034

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1035

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1036

C₂ClF₃

Ethene, chlorotrifluoro-

1037

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1038

CFClCClF

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

¹A_G

C_2h

1039

CFClCFCl

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

¹A₁

C_2v

1040

C₂Br₄

tetrabromoethene

1041

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1042

SiF₅^-

silicon pentafluoride anion

1043

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1044

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1045

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1046

CHFClCHClF

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

¹A_G

C_i

1047

CHFClCHFCl

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

¹A

C₂

1048

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1049

CHCl₂CHCl₂

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

1050

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1051

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1052

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1053

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1054

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1055

C₄H₈O₂

Butanoic acid

¹A

C₁

1056

C₆H₅CH₂

benzyl radical

²B₁

C_s

1057

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1058

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1059

CH(CN)₃

tricyanomethane

1060

HN=C=C(CN)₂

Dicyanoketenimine

1061

C₅H₄O₂

furfural

¹A^'

OCCO cis

1062

C₅H₄O₂

furfural

¹A^'

OCCO trans

1063

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1064

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1065

C₅H₈O₂

Acetylacetone

¹A

C₂

1066

C₇H₁₀

Norbornene

1067

C₆H₁₂O

Oxepane

1068

F₂CCCF₂

tetrafluoroallene

1069

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1070

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1071

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1072

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1073

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1074

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1075

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1076

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1077

C₈H₆

Calicene

¹A₁

C_2v

1078

C₈H₈

cubane

¹A_1G

O_h

1079

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1080

C₈H₁₆

cyclooctane

¹A₁

D_4d

1081

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1082

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1083

S₄N₄

Tetrasulfur tetranitride

1084

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1085

C₅H₉NO₂

Proline

¹A

C₁

1086

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1087

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1088

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1089

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1090

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1091

C₆H₄Cl₂

1,4-dichlorobenzene

1092

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1093

C₉H₂₀

Nonane

¹A₁

C_2v

1094

C(CN)₄

tetracyanomethane

¹A₁

T_d

1095

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1096

C₃F₆

hexafluoropropene

1097

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1098

C₈H₁₈O

1-Octanol

1099

C₁₀H₈

Azulene

¹A₁

C_2v

1100

C₁₀H₈

naphthalene

¹A_g

D_2h

1101

C₁₀H₁₀

bullvalene

1102

C₁₀H₂₂

Decane

¹A_G

C_2h

1103

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1104

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1105

C₁₂H₈

biphenylene

¹A_g

D_2h

1106

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1107

S₂F₁₀

disulphur decafluoride

1108

C₁₃H₁₀

Fluorene

1109

C₁₄H₁₄

Bibenzyl

¹A

C₂

1110

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1111

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1112

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1113

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1114

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H⁺	Hydrogen atom cation	h+
4	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	Li⁺	Lithium atom cation	li+
8	Na^-	Sodium atom anion	na-
9	Na⁺	Sodium atom cation	na+
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu	Copper atom	cu
13	Cu^-	Copper atom anion	cu-
14	Cu⁺	Copper atom cation	cu+
15	NaH	sodium hydride	nah
16	CuH	Copper monohydride	cuh
17	Zn^-	Zinc atom anion	zn-
18	Zn⁺	Zinc atom cation	zn+
19	BeH^-	berylium monohydride anion	beh-
20	BeH⁺	beryllium monohydride cation	beh+
21	MgH^-	magnesium monohydride anion	mgh-
22	MgH⁺	magnesium monohydride cation	mgh+
23	CaH⁺	Calcium monohydride cation	cah+
24	ZnH	Zinc monohydride	znh
25	BeH₂	beryllium dihydride	beh2
26	CaH₂	Calcium Hydride	cah2
27	ZnH₂	Zinc hydride	znh2
28	B⁺	Boron atom cation	b+
29	AlH	aluminum monohydride	alh
30	BH₂⁺	Boron dihydride cation	bh2+
31	AlH₂^-	aluminum dihydride anion	alh2-
32	AlH₂⁺	aluminum dihydride cation	alh2+
33	BH₃	boron trihydride	bh3
34	GaH₃	Gallium trihydride	gah3
35	AlH₄^-	Aluminum tetrahydride anion	alh4-
36	Ti^-	Titanium atom anion	ti-
37	Ti⁺	Titanium atom cation	ti+
38	Sn	Tin atom	sn
39	Sn⁺	Tin cation	sn+
40	CH^-	methylidyne anion	ch-
41	CH⁺	Methylidyne cation	ch+
42	SiH₂	silicon dihydride	sih2
43	SiH₂^-	silicon dihydride anion	sih2-
44	SiH₂⁺	silicon dihydride cation	sih2+
45	SiH₃^-	Silyl anion	sih3-
46	CD₄	methane-d4	cd4
47	CH₂D₂	methane-d2	ch2d2
48	CH₃D	methane-d	ch3d
49	CHD₃	methane-d3	chd3
50	SiH₄⁺	Silane cation	sih4+
51	SnH₄	Stannane	snh4
52	Sb	Antimony atom	sb
53	SbH	Antimony monohydride	sbh
54	NH₂^-	amino anion	nh2-
55	PH₂^-	Phosphino anion	ph2-
56	PH₂⁺	Phosphino cation	ph2+
57	AsH₂⁺	Arsenic dihydride cation	ash2+
58	ND₃	Ammonia-d3	nd3
59	SbH₃	Stibine	sbh3
60	Cr	Chromium atom	cr
61	Te	Tellurium atom	te
62	Te⁺	Tellurium atom cation	te+
63	TeH	Telluryl radical	teh
64	D₂O	Deuterium oxide	d2o
65	D₂S	Hydrogen sulfide-d2	d2s
66	H₂Te	Hydrogen Telluride	h2te
67	Mn	Manganese atom	mn
68	I	Iodine atom	iodine
69	I^-	Iodine atom anion	iodine-
70	I⁺	Iodine atom cation	iodine+
71	DF	Hydrofluoric acid-d	df
72	DCl	Hydrochloric acid-d	dcl
73	HI	Hydrogen iodide	hi
74	HI⁺	Hydrogen iodide cation	hi+
75	H₂F⁺	dihydrogen fluoride cation	h2f+
76	H₂I⁺	Iodonium	h2i+
77	Ar	Argon atom	ar
78	Fe	Iron atom	fe
79	Xe	Xenon atom	xe
80	NeH⁺	neon hydrogen cation	neh+
81	XeH⁺	Xenon, protonated	xeh+
82	Co	Cobalt atom	cobalt
83	Ni	Nickel atom	ni
84	Li₂	Lithium diatomic	li2
85	LiK	Lithium Potassium	lik
86	NaK	Sodium Potassium	nak
87	K₂	Potassium diatomic	k2
88	Cu₂	Copper diatomic	cu2
89	Mg₂	Magnesium diatomic	mg2
90	Ca₂	Calcium diatomic	ca2
91	LiBH₄	Lithium borohydride	libh4
92	C₂H⁺	Ethynyl cation	c2h+
93	ZnCH₂	Zinc methylene	znch2
94	CCH₂	vinylidene	vinylidene
95	CuCH₃	monomethyl copper	cuch3
96	ZnCH₃	Zinc monomethyl	znch3
97	CH₃CH	methylmethylene	ch3ch
98	CH₂SiH₂	silaethylene	ch2sih2
99	C₂H₅^-	Ethyl anion	c2h5-
100	C₂H₅⁺	Ethyl cation	c2h5+
101	CH₃SiH₃	methyl silane	ch3sih3
102	GeH₃CH₃	methyl germane	geh3ch3
103	C₂H₇⁺	Ethane, protonated	c2h7+
104	BeN^-	Beryllium mononitride anion	ben-
105	BeN⁺	Beryllium mononitride cation	ben+
106	CN⁺	Cyano cation	cn+
107	CP	Carbon monophosphide	cp
108	CP^-	carbon monophosphide anion	cp-
109	CP⁺	carbon monophosphide cation	cp+
110	SiN	Silicon nitride	sin
111	SiN^-	silicon mononitride anion	sin-
112	SiN⁺	silicon mononitride cation	sin+
113	SiP^-	Silicon monophosphide anion	sip-
114	SiP⁺	Silicon monophosphide cation	sip+
115	TiN	Titanium mononitride	tin
116	AsN	Arsenic mononitride	asn
117	AsP	Arsenic monophosphide	asp
118	SbN	Antimony nitride	sbn
119	As₂	Arsenic diatomic	as2
120	HNC	hydrogen isocyanide	hnc
121	HCP	Phosphaethyne	hcp
122	HPO	Hydrogen phosphorus oxide	hpo
123	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
124	H₂CN⁺	hydrocyanonium cation	h2cn+
125	HCNH⁺	N-protonated HCN	hcnh+
126	P₂H₄	Diphosphine	p2h4
127	CH₃PH₂	Methyl phosphine	ch3ph2
128	CH₃NH₃⁺	protonated methylamine	ch3nh3+
129	LiO^-	lithium oxide anion	lio-
130	NaO^-	sodium oxide anion	nao-
131	NaO⁺	sodium oxide cation	nao+
132	CuO	Copper Monoxide	cuo
133	BeO	beryllium oxide	beo
134	BeS	beryllium sulfide	bes
135	MgO	magnesium oxide	mgo
136	MgS	magnesium sulfide	mgs
137	ZnO	zinc monoxide	zno
138	ZnS	Zinc sulfide	zns
139	BO^-	boron monoxide anion	bo-
140	AlO^-	Aluminum monoxide anion	alo-
141	AlO⁺	aluminum monoxide cation	alo+
142	BS^-	boron monosulfide anion	bs-
143	BS⁺	boron monosulfide cation	bs+
144	AlS^-	aluminum monosulfide anion	als-
145	AlS⁺	aluminum monosulfide cation	als+
146	BO⁺	boron monoxide cation	bo+
147	CS	carbon monosulfide	cs
148	CS^-	carbon monosulfide anion	cs-
149	CS⁺	carbon monosulfide cation	cs+
150	SiO^-	silicon monoxide anion	sio-
151	SiO⁺	silicon monoxide cation	sio+
152	SiS^-	silicon monosulfide anion	sis-
153	SiS⁺	silicon monosulfide cation	sis+
154	CSe^-	Carbon monoselenide anion	cse-
155	CSe⁺	Carbon monoselenide cation	cse+
156	NS⁺	nitrogen sulfide cation	ns+
157	PO⁺	phosphorus monoxide cation	po+
158	PS⁺	phosphorus monosulfide cation	ps+
159	SO^-	sulfur monoxide anion	so-
160	SeS	Selenium monosulfide	ses
161	TeO	Tellurium monoxide	teo
162	Te₂	Tellurium diatomic	te2
163	NaOH	sodium hydroxide	naoh
164	HCS^-	Thioformyl anion	hcs-
165	HCS⁺	Thioformyl cation	hcs+
166	HNS	Sulfur imide	hns
167	HO₂^-	Hydroperoxy anion	ho2-
168	HS₂	Thiosulfeno radical	hs2
169	HOCH	hydroxycarbene	hoch
170	NH₃O	Ammonia Oxide	nh3o
171	H₂POH	Phosphinous acid	h2poh
172	H₃PO	Phosphine oxide	h3po
173	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
174	CH₃SeH	Methane selenol	ch3seh
175	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
176	H₂ONH₃	Water Ammonia Dimer	h2onh3
177	KF	Potassium Fluoride	kf
178	KCl	Potassium Chloride	kcl
179	CuF	Copper monofluoride	cuf
180	CuCl	Copper monochloride	cucl
181	NaBr	Sodium Bromide	nabr
182	KBr	Potassium Bromide	kbr
183	LiI	Lithium Iodide	lii
184	NaI	Sodium Iodide	nai
185	KI	Potassium Iodide	ki
186	BeF^-	Beryllium monofluoride anion	bef-
187	BeF⁺	Beryllium monofluoride cation	bef+
188	MgF^-	magnesium fluoride anion	mgf-
189	MgCl^-	magnesium monochloride anion	mgcl-
190	MgCl⁺	magnesium monochloride cation	mgcl+
191	ZnF^-	Zinc monofluoride anion	znf-
192	ZnF⁺	Zinc monofluoride cation	znf+
193	ZnCl	Zinc monochloride	zncl
194	BeCl^-	beryllium monochloride anion	becl-
195	BeCl⁺	beryllium monochloride cation	becl+
196	BCl	boron monochloride	bcl
197	BBr	Boron monobromide	bbr
198	AlI	Aluminum monoiodide	ali
199	CF⁺	carbon monofluoride cation	cf+
200	CCl^-	carbon monochloride anion	ccl-
201	CCl⁺	carbon monochloride cation	ccl+
202	SiCl^-	silicon monochloride anion	sicl-
203	SiCl⁺	silicon monochloride cation	sicl+
204	SbF	Antimony monofluoride	sbf
205	SbCl	Antimony monochloride	sbcl
206	FO^-	flourine oxide anion	fo-
207	FO⁺	fluorine monoxide cation	fo+
208	ClO^-	chlorine monoxide anion	clo-
209	SF^-	sulfur monofluoride anion	sf-
210	SCl^-	sulfur monochloride anion	scl-
211	BrO^-	Bromine monoxide anion	bro-
212	IO	Iodine monoxide	io
213	ClF^-	clorine monofluoride anion	clf-
214	IF	Iodine monofluoride	if
215	ICl	Iodine monochloride	icl
216	IBr	Iodine monobromide	ibr
217	I₂	Iodine diatomic	i2
218	I₂⁺	Iodine diatomic cation	i2+
219	HCCl	Chloromethylene	hccl
220	CHBr	bromomethylene	chbr
221	DOCl	Hypochlorous acid-d	docl
222	HOI	Hypoiodous acid	hoi
223	FHF	Hydrogen difluoride	fhf
224	FHF^-	Hydrogen difluoride anion	fhf-
225	NH₂F	monofluoroamine	nh2f
226	H₂F₂	Hydrogen fluoride dimer	h2f2
227	CD₃Cl	methyl chloride d3	cd3cl
228	CH₃I	methyl iodide	ch3i
229	SiH₃I	Silyl Iodide	sih3i
230	Ne₂	Neon diatomic	ne2
231	C₃H₃^-	Propargyl anion	c3h3-
232	C₃H₃⁺	cyclopropenyl cation	cpr+
233	C₃H₃⁺	Propargyl cation	c3h3+
234	C₃H₅⁺	Allyl cation	allyl+
235	Zn(CH₃)₂	dimethyl zinc	dmz
236	SiH₂(CH₃)₂	dimethylsilane	dms
237	CuCN	Copper cyanide	cucn
238	CN₂	3H-Diazirin-3-ylidene	cn2
239	N₃^-	azide anion	n3-
240	HCNN	diazomethyl radical	hcnn
241	CH₂N₂	diazirine	ch2n2
242	CH₂NN	diazomethane	ch2nn
243	CH₃NC	methyl isocyanide	ch3nc
244	NHCHNH₂	aminomethanimine	cn2h4
245	C₂H₅N	Aziridine	c2h5n
246	CH₂CHNH₂	aminoethene	aminoethene
247	CH₂NCH₃	N-methylmethanimine	nmm
248	CH₃CHNH	ethanimine	ethanimine
249	NH₂BHNH₂	diaminoborane	nh2bhnh2
250	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
251	CH₃NHCH₃	Dimethylamine	ch3nhch3
252	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
253	CNO^-	fulminate	cno-
254	NCO^-	cyanate	nco-
255	SCN^-	thiocyanide anion	scn-
256	BO₂^-	Boron dioxide anion	bo2-
257	NNS	Nitrogen sulfide	nns
258	PPO	Phosphorus oxide phosphide	ppo
259	CO₂^-	Carbon dioxide anion	co2-
260	CO₂⁺	Carbon dioxide cation	co2+
261	OCS⁺	Carbonyl sulfide cation	cos+
262	SiO₂	silicon dioxide	sio2
263	CS₂⁺	Carbon disulfide cation	cs2+
264	GeS₂	Germanium disulfide	ges2
265	SCTe	Carbon sulfide Telluride	scte
266	NO₂^-	Nitrogen dioxide anion	no2-
267	PO₂^-	Phosphorus dioxide anion	po2-
268	PO₂⁺	Phosphorus dioxide cation	po2+
269	SO₂^-	Sulfur dioxide anion	so2-
270	SO₂⁺	Sulfur dioxide cation	so2+
271	TeO₂	Tellurium Dioxide	teo2
272	CS₂H⁺	Carbon disulfide, protonated	cs2h+
273	HNCO	Isocyanic acid	hnco
274	HOCN	cyanic acid	hocn
275	HCO₂^-	formate anion	hco2-
276	HNNO	nitrosoazane	hnno
277	HOCO⁺	Hydrocarboxyl cation	hoco+
278	HNO₂	Nitrous acid	hno2
279	HCCOH	ethynol	hccoh
280	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
281	CH₂O₂	Dioxirane	diox
282	H₂O₃	Hydrogen trioxide	h2o3
283	NaOCH₃	Sodium methoxide	naoch3
284	CH₃CO^-	Acetyl anion	ch3co-
285	CH₃CO⁺	acetyl cation	ch3co+
286	CH₃OO^-	methylperoxy anion	ch3oo-
287	CH₃OO⁺	methylperoxy cation	ch3oo+
288	CH₂CHOH	ethenol	ch2choh
289	H₂CONH₂⁺	protonated formamide	h2conh2+
290	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
291	CH₂(OH)₂	methanediol	ch2o2h2
292	CH₃OOH	Methyl peroxide	ch3ooh
293	H₂OH₂CO	water formaldehyde dimer	h2oh2co
294	CH₃OHH₂O	methanol water dimer	ch3ohh2o
295	H₂OCH₃OH	water methanol dimer	h2och3oh
296	ZnF₂	Zinc difluoride	znf2
297	FCN	Cyanogen fluoride	fcn
298	ClCN	chlorocyanogen	clcn
299	ICN	Cyanogen iodide	icn
300	BeF₂	Beryllium fluoride	bef2
301	MgF₂	Magnesium fluoride	mgf2
302	BeCl₂	Beryllium chloride	becl2
303	MgCl₂	Magnesium dichloride	mgcl2
304	CaCl₂	Calcium Chloride	cacl2
305	ZnCl₂	Zinc dichloride	zncl2
306	CaF₂	Calcium difluoride	caf2
307	BrNO	Nitrosyl bromide	brno
308	INO	Nitrosyl iodide	ino
309	CCl₂	dichloromethylene	ccl2
310	CCl₂^-	dichloromethylene anion	ccl2-
311	SiCl₂	Dichlorosilylene	sicl2
312	GeF₂	Germanium difluoride	gef2
313	ClOO⁺	chloroperoxy cation	cloo+
314	OClO⁺	Chlorine dioxide cation	oclo+
315	ClS₂	Sulfur chloride	cls2
316	NF₂⁺	Difluoroamino cation	nf2+
317	F₂O	Difluorine monoxide	f2o
318	SF₂^-	sulfur difluoride anion	sf2-
319	Cl₂O	Dichlorine monoxide	cl2o
320	SCl₂	Sulfur dichloride	scl2
321	BrOCl	Bromine hypochlorite	brocl
322	BrOBr	Bromine oxide	brobr
323	F₃^-	trifluoride anion	f3-
324	Cl₃^-	trichloride anion	cl3-
325	I₃^-	triiodide	i3-
326	HFCO	formyl fluoride	hfco
327	COHCl	Formyl chloride	cohcl
328	COHBr	Formyl bromide	cohbr
329	BHF₂	Difluoroborane	bhf2
330	BHCl₂	Borane, dichloro-	bhcl2
331	HOClO	Chlorous acid	hoclo
332	CH₂FCl	fluorochloromethane	ch2fcl
333	CH₂FI	fluoroiodomethane	ch2fi
334	CH₂ClI	chloroiodomethane	ch2cli
335	CH₂BrI	bromoiodomethane	ch2bri
336	CH₂I₂	Diiodomethane	ch2i2
337	CH₂CHF⁺	fluoroethene cation	ch2chf+
338	C₂H₃Cl	Ethene, chloro-	ch2chcl
339	C₂H₃Br	vinyl bromide	c2h3br
340	C₂H₃I	Vinyl iodide	c2h3i
341	CH₃OCl	methyl hypochlorite	ch3ocl
342	C₂H₅F	fluoroethane	c2h5f
343	CH₃CH₂Cl	Ethyl chloride	c2h5cl
344	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
345	C₂H₅I	Ethyl iodide	c2h5i
346	KrF₂	Krypton difluoride	krf2
347	XeF₂	Xenon difluoride	xef2
348	C₂H₃CCH	1-Buten-3-yne	c2h3cch
349	C₄H₄	cyclobutadiene	cbd
350	H₂CCCCH₂	Butatriene	h2cccch2
351	C₄H₆	Cyclobutene	c822355
352	C₄H₆	Methylenecyclopropane	c6142730
353	CH₂CCHCH₃	1,2-Butadiene	butad12
354	CH₂CHCHCH₂	1,3-Butadiene	c106990
355	CH₃CCCH₃	2-Butyne	c503173
356	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
357	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
358	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
359	B(CH₃)₃	trimethylborane	bme3
360	Al(CH₃)₃	trimethyl aluminum	tma
361	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
362	SiH(CH₃)₃	trimethylsilane	trimsi
363	P₄	Phosphorus tetramer	p4
364	HCCCN	Cyanoacetylene	hcccn
365	C₃H₃N	acrylonitrile	ch2chcn
366	CH₅N₃	Guanidine	guanidine
367	CH₆N₃⁺	guanidinium	ch6n3+
368	C₃H₇N	Cyclopropylamine	cpram
369	C₃H₇N	Azetidine	azet
370	C₂H₈N₂	Ethylenediamine	ethdiam
371	CH₃NHNHCH₃	dimethyl hydrazine	dmh
372	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
373	N(CH₃)₃	Trimethylamine	trimeam
374	As(CH₃)₃	trimethyl arsine	tmas
375	Li₂O₂	dilithium dioxide	li2o2
376	B₂O₂	Diboron dioxide	b2o2
377	CO₃^--	carbonate	co3--
378	NO₃⁺	nitrogen trioxide cation	no3+
379	SO₃^-	Sulfur trioxide anion	so3-
380	SO₃⁺	Sulfur trioxide cation	so3+
381	SeO₃	selenium trioxide	seo3
382	TeO₃	Tellurium trioxide	teo3
383	HCO₃^-	bicarbonate anion	hco3-
384	C₂H₂CO	cyclopropenone	c2h2co
385	HCCCHO	2-propynal	hcccho
386	H₂CO₃	Carbonic acid	h2co3
387	H₂CS₃	thiocarbonic acid	h2cs3
388	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
389	CH₃COO^-	acetate anion	ch3coo-
390	CH₃ONO	Methyl nitrite	ch3ono
391	H₃BO₃	Boric acid	h3bo3
392	H₃CO₃⁺	carbonic acid, protonated	h3co3+
393	C₃H₄O	2-Propyn-1-ol	c107197
394	C₃H₄O	allenol	c9000071
395	C₃H₄O	Methylketene	c6004440
396	NH₂CSNH₂	Thiourea	thiourea
397	C₂H₄O₂	1,3-dioxetane	c2h4o2
398	CH₃COOH	Acetic acid	ch3cooh
399	CH₃OCHO	methyl formate	ch3ocho
400	CHOCH₂OH	hydroxy acetaldehyde	haa
401	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
402	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
403	HCOOHH₂O	Formic acid water dimer	hcoohh2o
404	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
405	CH₃CONH₂	Acetamide	acetamide
406	C₃H₆O	Propylene oxide	prox
407	C₃H₆S	Thietane	thietane
408	C₃H₆S	Thiirane, methyl-	methiirane
409	CH₃CSCH₃	Thioacetone	ch3csch3
410	C₂H₆O₂	1,2-Ethanediol	ethdiol
411	CH₃OOCH₃	dimethylperoxide	dmp
412	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
413	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
414	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
415	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
416	C₃H₇SH	1-Propanethiol	prsh
417	CH₃CHSHCH₃	2-Propanethiol	isoprsh
418	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
419	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
420	Na₂F₂	Sodium Fluoride Dimer	na2f2
421	Na₂Cl₂	Disodium dichloride	na2cl2
422	C₂F₂	difluoroacetylene	c2f2
423	C₂Cl₂	dichloroacetylene	c2cl2
424	ClNO₂	Nitryl chloride	clno2
425	BrONO	Bromine nitrite	brono
426	N₂F₂	(Z)-Difluorodiazene	n2f2_z
427	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
428	COFCl	Carbonic chloride fluoride	cofcl
429	CCl₂O	Phosgene	cl2co
430	Cl₂CS	Thiophosgene	cl2cs
431	COBr₂	Carbonic dibromide	cobr2
432	BF₃	Borane, trifluoro-	bf3
433	AlF₃	Aluminum trifluoride	alf3
434	AlF₂Cl	Aluminum chloride difluoride	alclf2
435	AlFCl₂	Aluminum dichloride fluoride	alcl2f
436	AlCl₃	Aluminum trichloride	alcl3
437	BBr₃	Boron tribromide	bbr3
438	AlBr₃	Aluminum Bromide	albr3
439	ClO₃	Chlorine trioxide	clo3
440	ClO₃^-	chlorate anion	clo3-
441	BrO₃^-	Bromate anion	bro3-
442	CCl₃	Trichloromethyl radical	ccl3
443	CCl₃^-	Trichloromethyl anion	ccl3-
444	CCl₃⁺	Trichloromethyl cation	ccl3+
445	SiCl₃⁺	trichlorosilyl cation	sicl3+
446	FOOF	Perfluoroperoxide	foof
447	F₂SO	Thionyl Fluoride	f2so
448	FSSF	Difluorodisulfane	fssf
449	SOCl₂	thionyl chloride	socl2
450	SeOCl₂	selenium oxychloride	seocl2
451	PF₃	Phosphorus trifluoride	pf3
452	AsF₃	Arsenic trifluoride	asf3
453	PCl₃	Phosphorus trichloride	pcl3
454	SbF₃	Antimony Trifluoride	sbf3
455	SbCl₃	Antimony Trichloride	sbcl3
456	PBr₃	Phosphorus tribromide	pbr3
457	AsBr₃	Arsenic tribromide	asbr3
458	NI₃	Nitrogen triiodide	ni3
459	PI₃	Phosphorus triiodide	pi3
460	ClSSCl	Disulfur dichloride	s2cl2
461	SF₃	Sulfur trifluoride	sf3
462	BrF₃	Bromine trifluoride	brf3
463	IF₃	iodone trifluoride	if3
464	CHF₂Cl	difluorochloromethane	chf2cl
465	CHFCl₂	fluorodichloromethane	chfcl2
466	CDCl₃	trichloromethane-d	cdcl3
467	SiHCl₃	Trichlorosilane	sihcl3
468	CHF₂I	difluoroiodomethane	chf2i
469	CHFClI	fluorochloroiodomethane	chfcli
470	CHCl₂I	dichloroiodomethane	chcl2i
471	CHClBr₂	Methane, dibromochloro-	chclbr2
472	CHBr₃	bromoform	chbr3
473	CHI₃	Iodoform	chi3
474	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
475	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
476	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
477	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
478	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
479	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
480	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
481	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
482	CH₃COF	Acetyl fluoride	ch3cof
483	CH₂ClCHO	chloroacetaldehyde	ch2clcho
484	CH₃COCl	Acetyl Chloride	ch3cocl
485	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
486	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
487	CH₂CFCH₃	2-fluoropropene	2fpro
488	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
489	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
490	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
491	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
492	CH₃CH₂CH₂Br	n-propyl bromide	prbr
493	CH₃CHBrCH₃	i-propyl bromide	iprbr
494	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
495	C₅H₅^-	cylopentadienyl anion	c5h5-
496	C₅H₆	1,3-Cyclopentadiene	c542927
497	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
498	C₅H₆	3-Penten-1-yne, (E)-	c2004695
499	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
500	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

NaH

sodium hydride

nah

CuH

Copper monohydride

cuh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B⁺

Boron atom cation

AlH

aluminum monohydride

alh

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Argon atom

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂

Lithium diatomic

li2

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Mg₂

Magnesium diatomic

mg2

Ca₂

Calcium diatomic

ca2

LiBH₄

Lithium borohydride

libh4

C₂H⁺

Ethynyl cation

c2h+

ZnCH₂

Zinc methylene

znch2

CCH₂

vinylidene

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

CH₃CH

methylmethylene

ch3ch

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅^-

Ethyl anion

c2h5-

100

C₂H₅⁺

Ethyl cation

c2h5+

101

CH₃SiH₃

methyl silane

ch3sih3

102

GeH₃CH₃

methyl germane

geh3ch3

103

C₂H₇⁺

Ethane, protonated

c2h7+

104

BeN^-

Beryllium mononitride anion

ben-

105

BeN⁺

Beryllium mononitride cation

ben+

106

CN⁺

Cyano cation

cn+

107

Carbon monophosphide

108

CP^-

carbon monophosphide anion

cp-

109

CP⁺

carbon monophosphide cation

cp+

110

SiN

Silicon nitride

sin

111

SiN^-

silicon mononitride anion

sin-

112

SiN⁺

silicon mononitride cation

sin+

113

SiP^-

Silicon monophosphide anion

sip-

114

SiP⁺

Silicon monophosphide cation

sip+

115

TiN

Titanium mononitride

tin

116

AsN

Arsenic mononitride

asn

117

AsP

Arsenic monophosphide

asp

118

SbN

Antimony nitride

sbn

119

As₂

Arsenic diatomic

as2

120

HNC

hydrogen isocyanide

hnc

121

HCP

Phosphaethyne

hcp

122

HPO

Hydrogen phosphorus oxide

hpo

123

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

124

H₂CN⁺

hydrocyanonium cation

h2cn+

125

HCNH⁺

N-protonated HCN

hcnh+

126

P₂H₄

Diphosphine

p2h4

127

CH₃PH₂

Methyl phosphine

ch3ph2

128

CH₃NH₃⁺

protonated methylamine

ch3nh3+

129

LiO^-

lithium oxide anion

lio-

130

NaO^-

sodium oxide anion

nao-

131

NaO⁺

sodium oxide cation

nao+

132

CuO

Copper Monoxide

cuo

133

BeO

beryllium oxide

beo

134

BeS

beryllium sulfide

bes

135

MgO

magnesium oxide

mgo

136

MgS

magnesium sulfide

mgs

137

ZnO

zinc monoxide

zno

138

ZnS

Zinc sulfide

zns

139

BO^-

boron monoxide anion

bo-

140

AlO^-

Aluminum monoxide anion

alo-

141

AlO⁺

aluminum monoxide cation

alo+

142

BS^-

boron monosulfide anion

bs-

143

BS⁺

boron monosulfide cation

bs+

144

AlS^-

aluminum monosulfide anion

als-

145

AlS⁺

aluminum monosulfide cation

als+

146

BO⁺

boron monoxide cation

bo+

147

carbon monosulfide

148

CS^-

carbon monosulfide anion

cs-

149

CS⁺

carbon monosulfide cation

cs+

150

SiO^-

silicon monoxide anion

sio-

151

SiO⁺

silicon monoxide cation

sio+

152

SiS^-

silicon monosulfide anion

sis-

153

SiS⁺

silicon monosulfide cation

sis+

154

CSe^-

Carbon monoselenide anion

cse-

155

CSe⁺

Carbon monoselenide cation

cse+

156

NS⁺

nitrogen sulfide cation

ns+

157

PO⁺

phosphorus monoxide cation

po+

158

PS⁺

phosphorus monosulfide cation

ps+

159

SO^-

sulfur monoxide anion

so-

160

SeS

Selenium monosulfide

ses

161

TeO

Tellurium monoxide

teo

162

Te₂

Tellurium diatomic

te2

163

NaOH

sodium hydroxide

naoh

164

HCS^-

Thioformyl anion

hcs-

165

HCS⁺

Thioformyl cation

hcs+

166

HNS

Sulfur imide

hns

167

HO₂^-

Hydroperoxy anion

ho2-

168

HS₂

Thiosulfeno radical

hs2

169

HOCH

hydroxycarbene

hoch

170

NH₃O

Ammonia Oxide

nh3o

171

H₂POH

Phosphinous acid

h2poh

172

H₃PO

Phosphine oxide

h3po

173

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

174

CH₃SeH

Methane selenol

ch3seh

175

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

176

H₂ONH₃

Water Ammonia Dimer

h2onh3

177

Potassium Fluoride

178

KCl

Potassium Chloride

kcl

179

CuF

Copper monofluoride

cuf

180

CuCl

Copper monochloride

cucl

181

NaBr

Sodium Bromide

nabr

182

KBr

Potassium Bromide

kbr

183

LiI

Lithium Iodide

lii

184

NaI

Sodium Iodide

nai

185

Potassium Iodide

186

BeF^-

Beryllium monofluoride anion

bef-

187

BeF⁺

Beryllium monofluoride cation

bef+

188

MgF^-

magnesium fluoride anion

mgf-

189

MgCl^-

magnesium monochloride anion

mgcl-

190

MgCl⁺

magnesium monochloride cation

mgcl+

191

ZnF^-

Zinc monofluoride anion

znf-

192

ZnF⁺

Zinc monofluoride cation

znf+

193

ZnCl

Zinc monochloride

zncl

194

BeCl^-

beryllium monochloride anion

becl-

195

BeCl⁺

beryllium monochloride cation

becl+

196

BCl

boron monochloride

bcl

197

BBr

Boron monobromide

bbr

198

AlI

Aluminum monoiodide

ali

199

CF⁺

carbon monofluoride cation

cf+

200

CCl^-

carbon monochloride anion

ccl-

201

CCl⁺

carbon monochloride cation

ccl+

202

SiCl^-

silicon monochloride anion

sicl-

203

SiCl⁺

silicon monochloride cation

sicl+

204

SbF

Antimony monofluoride

sbf

205

SbCl

Antimony monochloride

sbcl

206

FO^-

flourine oxide anion

fo-

207

FO⁺

fluorine monoxide cation

fo+

208

ClO^-

chlorine monoxide anion

clo-

209

SF^-

sulfur monofluoride anion

sf-

210

SCl^-

sulfur monochloride anion

scl-

211

BrO^-

Bromine monoxide anion

bro-

212

Iodine monoxide

213

ClF^-

clorine monofluoride anion

clf-

214

Iodine monofluoride

215

ICl

Iodine monochloride

icl

216

IBr

Iodine monobromide

ibr

217

I₂

Iodine diatomic

218

I₂⁺

Iodine diatomic cation

i2+

219

HCCl

Chloromethylene

hccl

220

CHBr

bromomethylene

chbr

221

DOCl

Hypochlorous acid-d

docl

222

HOI

Hypoiodous acid

hoi

223

FHF

Hydrogen difluoride

fhf

224

FHF^-

Hydrogen difluoride anion

fhf-

225

NH₂F

monofluoroamine

nh2f

226

H₂F₂

Hydrogen fluoride dimer

h2f2

227

CD₃Cl

methyl chloride d3

cd3cl

228

CH₃I

methyl iodide

ch3i

229

SiH₃I

Silyl Iodide

sih3i

230

Ne₂

Neon diatomic

ne2

231

C₃H₃^-

Propargyl anion

c3h3-

232

C₃H₃⁺

cyclopropenyl cation

cpr+

233

C₃H₃⁺

Propargyl cation

c3h3+

234

C₃H₅⁺

Allyl cation

allyl+

235

Zn(CH₃)₂

dimethyl zinc

dmz

236

SiH₂(CH₃)₂

dimethylsilane

dms

237

CuCN

Copper cyanide

cucn

238

CN₂

3H-Diazirin-3-ylidene

cn2

239

N₃^-

azide anion

n3-

240

HCNN

diazomethyl radical

hcnn

241

CH₂N₂

diazirine

ch2n2

242

CH₂NN

diazomethane

ch2nn

243

CH₃NC

methyl isocyanide

ch3nc

244

NHCHNH₂

aminomethanimine

cn2h4

245

C₂H₅N

Aziridine

c2h5n

246

CH₂CHNH₂

aminoethene

247

CH₂NCH₃

N-methylmethanimine

nmm

248

CH₃CHNH

ethanimine

249

NH₂BHNH₂

diaminoborane

nh2bhnh2

250

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

251

CH₃NHCH₃

Dimethylamine

ch3nhch3

252

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

253

CNO^-

fulminate

cno-

254

NCO^-

cyanate

nco-

255

SCN^-

thiocyanide anion

scn-

256

BO₂^-

Boron dioxide anion

bo2-

257

NNS

Nitrogen sulfide

nns

258

PPO

Phosphorus oxide phosphide

ppo

259

CO₂^-

Carbon dioxide anion

co2-

260

CO₂⁺

Carbon dioxide cation

co2+

261

OCS⁺

Carbonyl sulfide cation

cos+

262

SiO₂

silicon dioxide

sio2

263

CS₂⁺

Carbon disulfide cation

cs2+

264

GeS₂

Germanium disulfide

ges2

265

SCTe

Carbon sulfide Telluride

scte

266

NO₂^-

Nitrogen dioxide anion

no2-

267

PO₂^-

Phosphorus dioxide anion

po2-

268

PO₂⁺

Phosphorus dioxide cation

po2+

269

SO₂^-

Sulfur dioxide anion

so2-

270

SO₂⁺

Sulfur dioxide cation

so2+

271

TeO₂

Tellurium Dioxide

teo2

272

CS₂H⁺

Carbon disulfide, protonated

cs2h+

273

HNCO

Isocyanic acid

hnco

274

HOCN

cyanic acid

hocn

275

HCO₂^-

formate anion

hco2-

276

HNNO

nitrosoazane

hnno

277

HOCO⁺

Hydrocarboxyl cation

hoco+

278

HNO₂

Nitrous acid

hno2

279

HCCOH

ethynol

hccoh

280

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

281

CH₂O₂

Dioxirane

diox

282

H₂O₃

Hydrogen trioxide

h2o3

283

NaOCH₃

Sodium methoxide

naoch3

284

CH₃CO^-

Acetyl anion

ch3co-

285

CH₃CO⁺

acetyl cation

ch3co+

286

CH₃OO^-

methylperoxy anion

ch3oo-

287

CH₃OO⁺

methylperoxy cation

ch3oo+

288

CH₂CHOH

ethenol

ch2choh

289

H₂CONH₂⁺

protonated formamide

h2conh2+

290

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

291

CH₂(OH)₂

methanediol

ch2o2h2

292

CH₃OOH

Methyl peroxide

ch3ooh

293

H₂OH₂CO

water formaldehyde dimer

h2oh2co

294

CH₃OHH₂O

methanol water dimer

ch3ohh2o

295

H₂OCH₃OH

water methanol dimer

h2och3oh

296

ZnF₂

Zinc difluoride

znf2

297

FCN

Cyanogen fluoride

fcn

298

ClCN

chlorocyanogen

clcn

299

ICN

Cyanogen iodide

icn

300

BeF₂

Beryllium fluoride

bef2

301

MgF₂

Magnesium fluoride

mgf2

302

BeCl₂

Beryllium chloride

becl2

303

MgCl₂

Magnesium dichloride

mgcl2

304

CaCl₂

Calcium Chloride

cacl2

305

ZnCl₂

Zinc dichloride

zncl2

306

CaF₂

Calcium difluoride

caf2

307

BrNO

Nitrosyl bromide

brno

308

INO

Nitrosyl iodide

ino

309

CCl₂

dichloromethylene

ccl2

310

CCl₂^-

dichloromethylene anion

ccl2-

311

SiCl₂

Dichlorosilylene

sicl2

312

GeF₂

Germanium difluoride

gef2

313

ClOO⁺

chloroperoxy cation

cloo+

314

OClO⁺

Chlorine dioxide cation

oclo+

315

ClS₂

Sulfur chloride

cls2

316

NF₂⁺

Difluoroamino cation

nf2+

317

F₂O

Difluorine monoxide

f2o

318

SF₂^-

sulfur difluoride anion

sf2-

319

Cl₂O

Dichlorine monoxide

cl2o

320

SCl₂

Sulfur dichloride

scl2

321

BrOCl

Bromine hypochlorite

brocl

322

BrOBr

Bromine oxide

brobr

323

F₃^-

trifluoride anion

f3-

324

Cl₃^-

trichloride anion

cl3-

325

I₃^-

triiodide

i3-

326

HFCO

formyl fluoride

hfco

327

COHCl

Formyl chloride

cohcl

328

COHBr

Formyl bromide

cohbr

329

BHF₂

Difluoroborane

bhf2

330

BHCl₂

Borane, dichloro-

bhcl2

331

HOClO

Chlorous acid

hoclo

332

CH₂FCl

fluorochloromethane

ch2fcl

333

CH₂FI

fluoroiodomethane

ch2fi

334

CH₂ClI

chloroiodomethane

ch2cli

335

CH₂BrI

bromoiodomethane

ch2bri

336

CH₂I₂

Diiodomethane

ch2i2

337

CH₂CHF⁺

fluoroethene cation

ch2chf+

338

C₂H₃Cl

Ethene, chloro-

ch2chcl

339

C₂H₃Br

vinyl bromide

c2h3br

340

C₂H₃I

Vinyl iodide

c2h3i

341

CH₃OCl

methyl hypochlorite

ch3ocl

342

C₂H₅F

fluoroethane

c2h5f

343

CH₃CH₂Cl

Ethyl chloride

c2h5cl

344

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

345

C₂H₅I

Ethyl iodide

c2h5i

346

KrF₂

Krypton difluoride

krf2

347

XeF₂

Xenon difluoride

xef2

348

C₂H₃CCH

1-Buten-3-yne

c2h3cch

349

C₄H₄

cyclobutadiene

cbd

350

H₂CCCCH₂

Butatriene

h2cccch2

351

C₄H₆

Cyclobutene

c822355

352

C₄H₆

Methylenecyclopropane

c6142730

353

CH₂CCHCH₃

1,2-Butadiene

butad12

354

CH₂CHCHCH₂

1,3-Butadiene

c106990

355

CH₃CCCH₃

2-Butyne

c503173

356

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

357

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

358

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

359

B(CH₃)₃

trimethylborane

bme3

360

Al(CH₃)₃

trimethyl aluminum

tma

361

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

362

SiH(CH₃)₃

trimethylsilane

trimsi

363

P₄

Phosphorus tetramer

364

HCCCN

Cyanoacetylene

hcccn

365

C₃H₃N

acrylonitrile

ch2chcn

366

CH₅N₃

Guanidine

guanidine

367

CH₆N₃⁺

guanidinium

ch6n3+

368

C₃H₇N

Cyclopropylamine

cpram

369

C₃H₇N

Azetidine

azet

370

C₂H₈N₂

Ethylenediamine

ethdiam

371

CH₃NHNHCH₃

dimethyl hydrazine

dmh

372

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

373

N(CH₃)₃

Trimethylamine

trimeam

374

As(CH₃)₃

trimethyl arsine

tmas

375

Li₂O₂

dilithium dioxide

li2o2

376

B₂O₂

Diboron dioxide

b2o2

377

CO₃^--

carbonate

co3--

378

NO₃⁺

nitrogen trioxide cation

no3+

379

SO₃^-

Sulfur trioxide anion

so3-

380

SO₃⁺

Sulfur trioxide cation

so3+

381

SeO₃

selenium trioxide

seo3

382

TeO₃

Tellurium trioxide

teo3

383

HCO₃^-

bicarbonate anion

hco3-

384

C₂H₂CO

cyclopropenone

c2h2co

385

HCCCHO

2-propynal

hcccho

386

H₂CO₃

Carbonic acid

h2co3

387

H₂CS₃

thiocarbonic acid

h2cs3

388

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

389

CH₃COO^-

acetate anion

ch3coo-

390

CH₃ONO

Methyl nitrite

ch3ono

391

H₃BO₃

Boric acid

h3bo3

392

H₃CO₃⁺

carbonic acid, protonated

h3co3+

393

C₃H₄O

2-Propyn-1-ol

c107197

394

C₃H₄O

allenol

c9000071

395

C₃H₄O

Methylketene

c6004440

396

NH₂CSNH₂

Thiourea

thiourea

397

C₂H₄O₂

1,3-dioxetane

c2h4o2

398

CH₃COOH

Acetic acid

ch3cooh

399

CH₃OCHO

methyl formate

ch3ocho

400

CHOCH₂OH

hydroxy acetaldehyde

haa

401

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

402

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

403

HCOOHH₂O

Formic acid water dimer

hcoohh2o

404

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

405

CH₃CONH₂

Acetamide

acetamide

406

C₃H₆O

Propylene oxide

prox

407

C₃H₆S

Thietane

thietane

408

C₃H₆S

Thiirane, methyl-

methiirane

409

CH₃CSCH₃

Thioacetone

ch3csch3

410

C₂H₆O₂

1,2-Ethanediol

ethdiol

411

CH₃OOCH₃

dimethylperoxide

dmp

412

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

413

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

414

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

415

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

416

C₃H₇SH

1-Propanethiol

prsh

417

CH₃CHSHCH₃

2-Propanethiol

isoprsh

418

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

419

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

420

Na₂F₂

Sodium Fluoride Dimer

na2f2

421

Na₂Cl₂

Disodium dichloride

na2cl2

422

C₂F₂

difluoroacetylene

c2f2

423

C₂Cl₂

dichloroacetylene

c2cl2

424

ClNO₂

Nitryl chloride

clno2

425

BrONO

Bromine nitrite

brono

426

N₂F₂

(Z)-Difluorodiazene

n2f2_z

427

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

428

COFCl

Carbonic chloride fluoride

cofcl

429

CCl₂O

Phosgene

cl2co

430

Cl₂CS

Thiophosgene

cl2cs

431

COBr₂

Carbonic dibromide

cobr2

432

BF₃

Borane, trifluoro-

bf3

433

AlF₃

Aluminum trifluoride

alf3

434

AlF₂Cl

Aluminum chloride difluoride

alclf2

435

AlFCl₂

Aluminum dichloride fluoride

alcl2f

436

AlCl₃

Aluminum trichloride

alcl3

437

BBr₃

Boron tribromide

bbr3

438

AlBr₃

Aluminum Bromide

albr3

439

ClO₃

Chlorine trioxide

clo3

440

ClO₃^-

chlorate anion

clo3-

441

BrO₃^-

Bromate anion

bro3-

442

CCl₃

Trichloromethyl radical

ccl3

443

CCl₃^-

Trichloromethyl anion

ccl3-

444

CCl₃⁺

Trichloromethyl cation

ccl3+

445

SiCl₃⁺

trichlorosilyl cation

sicl3+

446

FOOF

Perfluoroperoxide

foof

447

F₂SO

Thionyl Fluoride

f2so

448

FSSF

Difluorodisulfane

fssf

449

SOCl₂

thionyl chloride

socl2

450

SeOCl₂

selenium oxychloride

seocl2

451

PF₃

Phosphorus trifluoride

pf3

452

AsF₃

Arsenic trifluoride

asf3

453

PCl₃

Phosphorus trichloride

pcl3

454

SbF₃

Antimony Trifluoride

sbf3

455

SbCl₃

Antimony Trichloride

sbcl3

456

PBr₃

Phosphorus tribromide

pbr3

457

AsBr₃

Arsenic tribromide

asbr3

458

NI₃

Nitrogen triiodide

ni3

459

PI₃

Phosphorus triiodide

pi3

460

ClSSCl

Disulfur dichloride

s2cl2

461

SF₃

Sulfur trifluoride

sf3

462

BrF₃

Bromine trifluoride

brf3

463

IF₃

iodone trifluoride

if3

464

CHF₂Cl

difluorochloromethane

chf2cl

465

CHFCl₂

fluorodichloromethane

chfcl2

466

CDCl₃

trichloromethane-d

cdcl3

467

SiHCl₃

Trichlorosilane

sihcl3

468

CHF₂I

difluoroiodomethane

chf2i

469

CHFClI

fluorochloroiodomethane

chfcli

470

CHCl₂I

dichloroiodomethane

chcl2i

471

CHClBr₂

Methane, dibromochloro-

chclbr2

472

CHBr₃

bromoform

chbr3

473

CHI₃

Iodoform

chi3

474

C₂H₂F₂

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

c2h2f2e

475

C₂H₂F₂

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

c2h2f2z

476

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

477

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

478

CHClCHCl

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

chclchcle

479

CHClCHCl

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

chclchclz

480

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

481

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

482

CH₃COF

Acetyl fluoride

ch3cof

483

CH₂ClCHO

chloroacetaldehyde

ch2clcho

484

CH₃COCl

Acetyl Chloride

ch3cocl

485

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

486

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

487

CH₂CFCH₃

2-fluoropropene

2fpro

488

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

489

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

490

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

491

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

492

CH₃CH₂CH₂Br

n-propyl bromide

prbr

493

CH₃CHBrCH₃

i-propyl bromide

iprbr

494

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

495

C₅H₅^-

cylopentadienyl anion

c5h5-

496

C₅H₆

1,3-Cyclopentadiene

c542927

497

C₅H₆

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

c78808

498

C₅H₆

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

c2004695

499

C₅H₆

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

c1574409

500

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

501

C₅H₆

Cyclopropylacetylene

c6746947

502

C₅H₇

cyclopentenyl radical

cpyl

503

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

504

C₅H₈

1,2-Pentadiene

c591957

505

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

506

C₅H₈

1,3-Pentadiene, (E)-

c2004708

507

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

508

C₅H₈

1,4-Pentadiene

c591935

509

C₅H₈

1-pentyne

a1pentyne

510

C₅H₈

2,3-Pentadiene

c591968

511

C₅H₈

Cyclobutane, methylene-

c1120565

512

C₅H₈

Cyclopentene

c142290

513

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

514

C₅H₁₀

1-Butene, 2-methyl-

c563462

515

C₅H₁₀

2-Butene, 2-methyl-

c513359

516

C₅H₁₀

2-Pentene, (E)-

c646048

517

C₅H₁₀

2-Pentene, (Z)-

c627203

518

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

519

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

520

C₅H₁₂

Butane, 2-methyl-

buta2

521

C₅H₁₂

Pentane

pentane

522

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

523

Si(CH₃)₄

tetramethylsilane

tms

524

N₂O₃

Dinitrogen trioxide

n2o3

525

C₃H₂N₂

Malononitrile

c3h2n2

526

C₂H₃N₃

1H-1,2,4-Triazole

c288880

527

C₃H₄N₂

1H-Pyrazole

1hpyraz

528

C₄H₅N

(E)-2-Butenenitrile

c627269

529

C₄H₅N

(Z)-2-Butenenitrile

c1190767

530

C₄H₅N

2H-pyrrole

pyrrole2

531

C₄H₅N

3H-pyrrole

pyrrole3

532

C₄H₅N

Cyclopropanecarbonitrile

c5500210

533

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

534

C₃H₆N₂

3-Aminopropionitrile

c151188

535

C₅H₈

Bicyclo[2.1.0]pentane

c185944

536

C₅H₈

Spiropentane

c157404

537

C₄H₉N

Cyclobutylamine

cbam

538

C₄H₉N

Pyrrolidine

pyrrolidine

539

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

540

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

541

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

542

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

543

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

544

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

545

CaCO₃

Calcium Carbonate

caco3

546

ONONO

Nitrosyl nitrite

onono

547

PO₄^---

phosphate

po4---

548

SO₄^--

sulfate

so4--

549

HOONO₂

peroxy nitric acid

hoono2

550

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

551

C₃H₂O₂

Propiolic acid

c3h2o2

552

CHOCOOH

oxo acetic acid

oaa

553

H₂SO₄

Sulfuric acid

h2so4

554

H₂SeO₄

Selenic acid

h2seo4

555

CH₃NO₃

Methyl nitrate

ch3no3

556

H₃PO₄

Phosphoric Acid

h3po4

557

C₄H₄O⁺

Furan cation

furan+

558

C₄H₄S

Thiophene

furans

559

C₃H₄O₂

β–Propiolactone

beta

560

C₃H₄O₂

2-Propenoic acid

propenoic2

561

C₃H₄O₂

Methyl glyoxal

megly

562

C₃H₄O₂

propanedial

563

C₃H₄O₂

propenalol

564

HOCHCCHOH

allenediol

aldiol

565

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

566

C₂H₄O₃

trioxolane124

triox

567

HOCH₂COOH

Hydroxyacetic acid

hac

568

CH₂CHCONH₂

Acrylamide

c79061

569

CH₅N₃S

Hydrazinecarbothioamide

c79196

570

H₂NCH₂COOH

Glycine

glycine

571

C₄H₆O

cis-2-butenal

butenal2c

572

C₄H₆O

Cyclobutanone

cbutone

573

C₄H₆O

Furan, 2,3-dihydro-

furan23h

574

C₄H₆O

Furan, 2,5-dihydro-

furan25h

575

CH₂CHOCHCH₂

Vinyl ether

vinylether

576

CHOCHCHCH₃

2-Butenal

butenal2

577

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

578

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

579

C₂H₆N₂O

Urea, methyl-

c598505

580

C₃H₆O₂

1,3-Dioxolane

dioxolane

581

CH₃COOCH₃

methyl acetate

aame

582

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

583

C₃H₇NO

dimethylformamide

dmf

584

C₃H₇NO

Propanamide

propanam

585

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

586

C₄H₈O

Cyclobutanol

c2919235

587

C₄H₈O

Furan, tetrahydro-

thf

588

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

589

CH₃COCH₂CH₃

2-Butanone

buta2one

590

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

591

CHOCH₂CH₂CH₃

Butanal

butanal

592

C₃H₈O₂

1,3-Propanediol

c504632

593

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

594

C₃H₈O₂

Methane, dimethoxy-

c109875

595

C₃H₈O₂

Propylene glycol

c57556

596

C₃H₈S₂

1,3-Propanedithiol

c109808

597

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

598

C₄H₁₀O

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

butanol2

599

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

600

C₄H₁₀O

Propane, 2-methoxy-

c598538

601

C₄H₁₀O⁺

1-Butanol cation

butanol1+

602

C₂H₅SC₂H₅

Diethyl sulfide

etset

603

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

604

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

605

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

606

FNO₃

Fluorine nitrate

fno3

607

ClONO₂

Chlorine nitrate

clono2

608

TiCl₄

Titanium tetrachloride

ticl4

609

ClO₄^-

perchlorate anion

clo4-

610

BF₄^-

tetrafluoroboron anion

bf4-

611

ClFO₃

Perchloryl fluoride

clfo3

612

SO₂F₂

Sulfuryl fluoride

so2f2

613

SO₂Cl₂

Sulfuryl chloride

so2cl2

614

F₃NO

Nitrogen trifluoride oxide

f3no

615

F₃PO

Phosphoryl fluoride

pf3o

616

Cl₃PO

Phosphoryl chloride

pcl3o

617

CF₄

Carbon tetrafluoride

cf4

618

SiF₄

Silicon tetrafluoride

sif4

619

CFCl₃

Trichloromonofluoromethane

cfcl3

620

CCl₄⁺

Carbon tetrachloride cation

ccl4+

621

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

622

SiCl₄

Silane, tetrachloro-

sicl4

623

CF₃I

trifluoroiodomethane

cf3i

624

CBrCl₃

Methane, bromotrichloro-

cbrcl3

625

GeCl₄

Germanium Tetrachloride

gecl4

626

CCl₃I

trichloroiodomethane

ccl3i

627

CFClBrI

fluorochlorobromoiodomethane

cfclbri

628

CF₂I₂

difluorodiiodomethane

cf2i2

629

CCl₂I₂

dichlorodiiodomethane

ccl2i2

630

CBr₃I

tribromoiododmethane

cbr3i

631

CI₄

tetraiodomethane

ci4

632

SiI₄

silicon tetraiodide

sii4

633

C₂HF₃

Trifluoroethylene

c2hf3

634

CHClCCl₂

Trichloroethylene

chclccl2

635

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

636

HClO₄

perchloric acid

hclo4

637

HSO₃F

Fluorosulfonic acid

hso3f

638

CF₃OH

trifluoromethanol

cf3oh

639

CHClCCHCl

1,3-dichloroallene

chclcchcl

640

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

641

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

642

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

643

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

644

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

645

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

646

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

647

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

648

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

649

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

650

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

651

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

652

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

653

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

654

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

655

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

656

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

657

CH₃CClCHCH₃

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

bute2cl2e

658

CH₃CClCHCH₃

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

bute2cl2z

659

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

660

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

661

C₄H₉F

1-fluorobutane

butaf1

662

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

663

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

664

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

665

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

666

XeF₄

Xenon tetrafluoride

xef4

667

C₆H₄

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

c6h4e

668

C₆H₄

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

c6h4z

669

C₆H₄

Benzyne

benzyne

670

C₆H₅^-

phenyl anion

phenyl-

671

C₆H₆

2,4-Hexadiyne

hexadiyne

672

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

673

C₆H₆⁺

Benzene cation

c6h6+

674

C₆H₈

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

c821078

675

C₆H₈

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

hexatri135

676

C₆H₈

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

hetr234c

677

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

678

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

679

C₆H₈

3-Methylenecyclopentene

c930267

680

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

681

C₆H₈

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

c30830207

682

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

683

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

684

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

685

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

686

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

687

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

688

C₆H₁₀

1-Hexyne

hexyne1

689

C₆H₁₀

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

hexdi24ee

690

C₆H₁₀

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

hexdi24ez

691

C₆H₁₀

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

hexdi24zz

692

C₆H₁₀

2-Hexyne

c764352

693

C₆H₁₀

cyclohexene

694

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

695

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

696

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

697

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

698

C₆H₁₂

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

dmcb12t

699

C₆H₁₂

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

dmcb13t

700

C₆H₁₂

(E)-2-Hexene

e2hexene

701

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

702

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

703

C₆H₁₂

(Z)-hex-2-ene

z2hexene

704

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

705

C₆H₁₂

3-methylenepentane

c760214

706

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

707

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

708

C₆H₁₂

Cyclohexane

cyclohexane

709

C₆H₁₂

Cyclopentane, methyl-

c96377

710

C₆H₁₂

Ethylcyclobutane

c4806615

711

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

712

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

713

C₆H₁₄

Hexane

hexane

714

C₆H₁₄

Pentane, 2-methyl-

penta2

715

C₆H₁₄

Pentane, 3-methyl-

penta3

716

C₄N₂

2-Butynedinitrile

c4n2

717

C₂H₂N₄

sym-tetrazine

ttz

718

C₃H₃N₃

1,3,5-Triazine

triazine135

719

CH₃N₅

5-Aminotetrazole

c4418615

720

C₄H₄N₂

1,3-Diazine

diazine13

721

C₄H₄N₂

Pyrazine

pyrazine

722

C₄H₄N₂

Pyridazine

pyridazine

723

C₄H₄N₂

Succinonitrile

c110612

724

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

725

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

726

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

727

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

728

C₅H₅N

E-2,4-pentadienenitrile

bdcn

729

C₅H₅N

Pyridine

pyridine

730

B₃N₃H₆

borazine

731

C₆H₆

Fulvene

fulvene

732

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

733

C₅H₇N

(E)-2-Pentenenitrile

c26294984

734

C₅H₇N

(E)-3-Pentenenitrile

c16529661

735

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

736

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

737

C₅H₇N

Cyclobutanecarbonitrile

c4426113

738

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

739

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

740

C₅H₉N

Pentanenitrile

c110598

741

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

742

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

743

C₅H₁₁N

Cyclopentanamine

cypentam

744

C₅H₁₁N

Piperidine

piper

745

C₄H₁₂N₂

1,2-Butanediamine

c4426486

746

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

747

Li₂CO₃

Lithium Carbonate

li2co3

748

Na₂CO₃

Sodium Carbonate

na2co3

749

C₂O₄^--

oxalate anion

c2o4

750

C₂H₃NO₃

Oxamic acid

oxamic

751

C₄H₄O₂

2(5H)-Furanone

furanone

752

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

753

C₂H₄N₂O₂

Oxalamide

oxalamide

754

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

755

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

756

C₄H₅NO

3-Methylisoxazole

isox3m

757

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

758

C₄H₅NS

4-Methylthiazole

c693958

759

C₅H₆O

2-methylfuran

furan2m

760

C₅H₆O

3-Methylfuran

furan3m

761

C₅H₆S

Thiophene, 2-methyl-

c554143

762

C₅H₆S

Thiophene, 3-methyl-

c616444

763

C₄H₆O₂

2,3-Butanedione

c431038

764

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

765

C₄H₆O₂

Crotonic Acid

crot

766

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

767

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

768

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

769

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

770

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

771

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

772

C₄H₆OS

Vinyl sulfoxide

c1115157

773

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

774

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

775

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

776

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

777

C₄H₇NO

2-Pyrrolidinone

c616455

778

C₄H₇NO

Ethoxyacetonitrile

etoaccn

779

C₄H₇NO

Methacrylamide

c79390

780

C₄H₇NO

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

c1120645

781

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

782

C₃H₇ONO

Propyl nitrite

prono

783

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

784

CH₃CH(NH₂)COOH

Alanine

alanine

785

CH₃NHCH₂COOH

Sarcosine

sarcosine

786

NH₂CH₂CH₂COOH

β–alanine

betaalanine

787

NH₂COOC₂H₅

Urethane

urethane

788

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

789

C₅H₈O

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

c1487156

790

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

791

NH₂CONHC₂H₅

Urea, ethyl-

c625525

792

C₄H₈O₂

1,3-Dioxane

dioxan13

793

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

794

C₄H₈O₂

1,4-Dioxane

dioxan14

795

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

796

C₄H₈OS

s-Ethyl thioacetate

c625605

797

C₃H₈O₃

1,2,3-Propanetriol

glycerin

798

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

799

C₄H₉NO

Butanamide

c541355

800

C₄H₉NO

Propanamide, 2-methyl-

c563837

801

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

802

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

803

C₅H₁₀O

2-Pentanone

mpk

804

C₅H₁₀O

Cyclopentanol

c96413

805

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

806

C₅H₁₀O

Pentanal

pal

807

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

808

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

809

C₅H₁₀S

Cyclopentanethiol

c1679078

810

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

811

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

812

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

813

C₄H₁₀O₂

1,3-Butanediol

budiol13

814

C₄H₁₀O₂

1,4-Butanediol

budiol14

815

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

816

C₄H₁₀OS

Diethyl sulfoxide

c70291

817

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

818

C₄H₁₁NO

Diethylhydroxylamine

c3710847

819

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

820

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

821

C₅H₁₂O

1-Pentanol

pentanol1

822

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

823

C₅H₁₂O

2-Pentanol

peol2

824

C₅H₁₂O

3-Pentanol

pentan3ol

825

C₅H₁₂O

Butane, 1-methoxy-

meobu

826

C₅H₁₂O

Propane, 1-ethoxy-

proet

827

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

828

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

829

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

830

C₅H₁₂S

1-Pentanethiol

c110667

831

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

832

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

833

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

834

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

835

C₅H₁₂S

Ethyl propyl sulfide

c4110503

836

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

837

C₅H₁₂S

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

c6163640

838

CF₃CN

Acetonitrile, trifluoro-

cf3cn

839

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

840

B₂F₄

Diboron tetrafluoride

b2f4

841

C₂F₄

Tetrafluoroethylene

c2f4

842

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

843

C₂FCl₃

fluorotrichloroethene

c2fcl3

844

C₂Cl₄

Tetrachloroethylene

c2cl4

845

AsF₅

Arsenic pentafluoride

asf5

846

PCl₅

Phosphorus pentachloride

pcl5

847

SF₅

Sulfur pentafluoride

sf5

848

SbCl₅

Antimony pentachloride

sbcl5

849

BrF₅

bromine pentafluoride

brf5

850

ClF₅

chlorinepentafluoride

clf5

851

IF₅

pentafluoroiodine

if5

852

CF₃CHO

trifluoroacetaldehyde

cf3cho

853

CCl₃CHO

trichloroacetaldehyde

ccl3cho

854

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

855

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

856

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

857

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

858

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

859

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

860

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

861

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

862

C₄H₈Cl₂

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

c2211678

863

C₄H₈Cl₂

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

c4028562

864

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

865

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

866

C₆H₅CH₃

toluene

867

C₇H₈

cycloheptatriene

cht

868

C₇H₈

Norbornadiene

norbor

869

C₇H₈

Quadricyclane

qucy

870

C₇H₁₂

Norbornane

nor

871

C₇H₁₄

cycloheptane

c7h14

872

C₇H₁₆

2-methylhexane

2mhex

873

C₇H₁₆

3-methylhexane

hex3m

874

C₇H₁₆

heptane

875

C₆H₇N

2-Methylpyridine

876

C₆H₅NH₂

aniline

877

C₆H₁₃N

2-Methylpiperidine

pip2m

878

C₆H₁₃N

cyclohexanamine

cham

879

C₆H₁₅N

triethylamine

tea

880

N₂O₅

Dinitrogen pentoxide

n2o5

881

C₄H₂O₃

Maleic Anhydride

malan

882

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

883

C₅H₅NO

2(1H)-Pyridinone

c72762006

884

C₅H₅NO

2(3H)-Pyridinone

c9000048

885

C₅H₅NO

2(5H)-Pyridinone

c9000037

886

C₅H₅NO

2-Pyridinol

c109104

887

C₅H₅NO

3(2H)-Pyridinone

c9000004

888

C₅H₅NO

3(4H)-Pyridinone

c9000026

889

C₅H₅NO

3(6H)-Pyridinone

c9000015

890

C₅H₅NO

3-Pyridinol

c109002

891

C₅H₅NO

4(1H)-Pryidinone

c9000060

892

C₅H₅NO

4(3H)-Pryidinone

c9000059

893

C₅H₅NO

4-Pyridinol

c626642

894

C₆H₅OH

phenol

895

C₆H₆O

2,4-Cyclohexadienone

c24599573

896

C₆H₅SH

Benzenethiol

phsh

897

C₄H₈O₂S

Sulfolane

sulfolane

898

CH(C₂H₃)₃

trivinyl methane

tvm

899

C₆H₁₀O

cyclohexanone

chexo

900

C₆H₁₂O

hexanal

c6h12o

901

C₃H₇OC₃H₇

di-n-propyl ether

propr

902

CF₃COCl

trifluoroacetyl chloride

cf3cocl

903

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

904

CF₃CHCl₂

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

cf3chcl2

905

CHCl₂CClF₂

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

chcl2cclf2

906

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

907

C₆H₅F

Fluorobenzene

bzf

908

C₆H₅Cl

chlorobenzene

bzcl

909

C₆H₅Br

bromobenzene

bzbr

910

C₆H₅CCH

phenylacetylene

phac

911

C₈H₆

benzocyclobutadiene

bcbd

912

C₈H₆

Pentalene

pentalene

913

C₆H₅CHCH₂

Styrene

styrene

914

C₈H₈

cyclooctatetraene

cot

915

C₆H₅CH₂CH₃

Ethylbenzene

etbz

916

CH₃C₆H₄CH₃

meta-xylene

mxylene

917

CH₃C₆H₄CH₃

paraxylene

pxylene

918

C₈H₁₈

Octane

c8h18

919

C₆H₅CN

phenyl cyanide

phcn

920

C₄O₄^--

squarate dianion

c4o4--

921

S₈

Octasulfur

922

C₆H₄O₂

parabenzoquinone

pbq

923

C₄H₄N₂O₂

Uracil

uracil

924

C₆H₅OCH₃

Anisole

anisole

925

C₆H₁₂O₂

Methyl pivalate

c598981

926

C₆H₁₂O₂

Hexanoic acid

hexa

927

C₄F₄

tetrafluorcyclobutadiene

c4f4

928

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

929

CF₂ClCF₂Cl

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

cf2clcf2cl

930

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

931

CF₂ClCFCl₂

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

cf2clcfcl2

932

CF₃CCl₃

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

cf3ccl3

933

C₂F₆

hexafluoroethane

c2f6

934

IF₇

Iodine heptafluoride

if7

935

C₆H₄F₂

metadifluorobenzene

mdfb

936

C₆H₄F₂

orthodifluorobenzene

odfb

937

C₉H₈

Indene

indene

938

C₉H₈

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

snt

939

C₉H₁₂

n-propyl benzene

prbz

940

C₅H₄N₄

purine

941

C₈H₇N

Indole

indole

942

C₆H₅NO₂

Nitrobenzene

c6h5no2

943

C₆H₅COOH

benzoic acid

benzo

944

CH₃COC₆H₅

acetophenone

acph

945

C₃Cl₃N₃

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

c3cl3n3

946

C₁₀H₁₆

adamantane

947

C₆N₄

Tetracyanoethylene

tcne

948

C₆N₄^-

tetracyanoethylene anion

tcne-

949

C₄F₆

perfluorobutadiene

c4f6

950

C₃F₈

perfluoropropane

c3f8

951

Fe(CO)₅

Iron pentacarbonyl

ipc

952

Fe(C₅H₅)₂

ferrocene

fecp2

953

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

954

C₁₂H₈

Acenaphthylene

acenaph

955

C₁₂H₁₀

biphenyl

956

C₁₂H₁₀

Heptalene

heptalene

957

C₆F₆

hexafluorobenzene

c6f6

958

C₁₄H₁₀

Anthracene

anth

959

C₁₄H₁₀

Phenanthrene

phenanthrene

960

C₁₆H₁₀

Pyrene

pyrene

961

C₁₈H₁₂

Tetracene

tetracene

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