CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYPultrafine /6-31+G**

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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	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	K	Potassium atom	²S	K_h
18	Cu	Copper atom	²S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH⁺	lithium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	Ca	Calcium atom	¹S	K_h
27	Zn	Zinc atom	¹S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₂	boron dihydride	²A₁	C_2v
52	AlH₂	aluminum dihydride	²A₁	C_2v
53	BH₃⁺	boron trihydride cation	²B₂	C_2v
54	BH₃⁺	boron trihydride cation		C_2v
55	AlH₃	aluminum trihydride	¹A₁^'	D_3h
56	AlH₃^-	aluminum trihydride anion		C_3v
57	ScH₃	Scandium trihydride	¹A₁^'	D_3h
58	ScH₃	Scandium trihydride	¹A₁	C_3v
59	BH₄	borohydride	²B₂	C_2v
60	BH₄^-	borohydride anion	¹A₁	T_d
61	C	Carbon atom	³P₀	K_h
62	C	Carbon atom	³P₁	K_h
63	C^-	Carbon atom anion	²D	K_h
64	C⁺	Carbon atom cation	²P	K_h
65	Si	Silicon atom	³P	K_h
66	Si	Silicon atom	¹S	K_h
67	Si^-	Silicon atom anion	⁴S	K_h
68	Si⁺	Silicon atom cation	²P	K_h
69	Ti	Titanium atom	³F	K_h
70	Ge	Germanium atom	³P	K_h
71	Ge^-	Germanium anion	⁴S	K_h
72	Ge⁺	Germanium cation	²P	K_h
73	CH	Methylidyne	²Π_1/2	C_∞v
74	SiH	Silylidyne	²Π	C_∞v
75	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
76	GeH	germylidene	²Π	C_∞v
77	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
78	CH₂	Methylene	³B₁	C_2v
79	CH₂	Methylene	³Σ_G	D_∞h
80	CH₂	Methylene	¹A₁	C_2v
81	CH₂^-	methylene anion	²B₁	C_2v
82	CH₂⁺	methylene cation	²A₁	C_2v
83	CH₂⁺	methylene cation	²Π	D_∞h
84	SiH₂	silicon dihydride	¹A₁	C_2v
85	GeH₂	germylene	¹A₁	C_2v
86	CH₃	Methyl radical	²A₁	D_3h
87	CH₃^-	methyl anion	¹A₁	C_3v
88	CH₃⁺	methyl cation	¹A₁^'	D_3h
89	SiH₃	Silyl radical	²A₁	C_3v
90	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
91	GeH₃	Germyl radical	²A₁	C_3v
92	GeH₃⁺	germyl cation	¹A₁^'	D_3h
93	CH₄	Methane	¹A₁	T_d
94	CH₄^-	Methane anion	²A₁	T_d
95	SiH₂D₂	silane-d2
96	SiH₄	Silane	¹A₁	T_d
97	GeH₄	Germane	¹A₁	T_d
98	SiH₅⁺	Silane, protonated
99	N	Nitrogen atom	⁴S	K_h
100	N⁺	Nitrogen atom cation	³P	K_h
101	P	Phosphorus atom	⁴S	K_h
102	V	Vanadium atom	⁴F	K_h
103	V⁺	Vanadium atom cation	⁵D	K_h
104	As	Arsenic atomic	⁴S	K_h
105	As^-	Arsenic anion	³P	K_h
106	As⁺	Arsenic cation	³P	K_h
107	PH	phosphorus monohydride	³Σ^-	C_∞v
108	AsH	Arsenic monohydride	³Σ	C_∞v
109	ND₂	Amidogen-d2	²B₁	C_2v
110	NH₂	Amino radical	²B₁	C_2v
111	NH₂⁺	Amino cation	³B₁	C_2v
112	NH₂⁺	Amino cation	¹A₁	C_2v
113	PH₂	Phosphino radical	²B₁	C_2v
114	NH₃	Ammonia	¹A₁	C_3v
115	NH₃^-	Ammonia anion	²A₁	C_3v
116	NH₃⁺	ammonia cation	²A₂^"	D_3h
117	PH₃	Phosphine	¹A₁	C_3v
118	PH₃⁺	Phosphine cation	²A₁	C_3v
119	AsH₃	Arsine	¹A₁	C_3v
120	AsH₃⁺	Arsine cation	²A₁	C_3v
121	AsH₄⁺	Arsonium
122	NH₄	Ammonium radical
123	NH₄⁺	ammonium cation	¹A₁	T_d
124	PH₄	Phosphoranyl radical
125	PH₄⁺	phosphonium cation
126	O	Oxygen atom	³S	K_h
127	O⁺	Oxygen atom cation	⁴S	K_h
128	S	Sulfur atom	³P	K_h
129	S	Sulfur atom
130	S^-	Sulfur atom anion	²P	K_h
131	S⁺	Sulfur atom cation	⁴S	K_h
132	Se	Selenium atom	³P	K_h
133	Se^-	Selenium atom anion	²P	K_h
134	Se⁺	Selenium atom cation	⁴S	K_h
135	OH	Hydroxyl radical	²Π	C_∞v
136	OH^-	hydroxide anion	¹Σ	C_∞v
137	OH⁺	hydoxyl cation	³Σ	C_∞v
138	HS	Mercapto radical	²Π	C_∞v
139	HS^-	mercapto anion	¹Σ	C_∞v
140	HS⁺	sulfur monohydride cation	³Σ	C_∞v
141	CrH	Chromium hydride	⁶Σ	C_∞v
142	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
143	HSe	Selenium monohydride	²Π	C_∞v
144	HSe^-	selenium monohydride anion	¹Σ	C_∞v
145	HSe⁺	selenium monohydride cation	³Σ	C_∞v
146	D₂O	Deuterium oxide	¹A₁	C_2v
147	H₂O	Water	¹A₁	C_2v
148	H₂O^-	water anion	²A₁	C_2v
149	H₂O^-	water anion	²A^'	C_s
150	H₂O⁺	water cation	²B₁	C_2v
151	HDO	Water-d1	¹A₁	C_2v
152	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
153	H₂S	Hydrogen sulfide	¹A₁	C_2v
154	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
155	H₂Se	Hydrogen selenide	¹A₁	C_2v
156	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
157	H₃O⁺	hydronium cation	¹A₁	C_3v
158	H₃S⁺	Sulfonium cation	¹A₁	C_3v
159	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
160	F	Fluorine atom	²P	K_h
161	F^-	Fluorine atom anion	¹S	K_h
162	F⁺	Fluorine atom cation	³S	K_h
163	F⁺	Fluorine atom cation	¹D	K_h
164	Cl	Chlorine atom	²P	K_h
165	Cl^-	Chlorine atom anion	¹S	K_h
166	Cl⁺	Chlorine atom cation	³P	K_h
167	Cl⁺	Chlorine atom cation	¹D	K_h
168	Br	Bromine atom	²P	K_h
169	Br^-	Bromine atom anion	¹S	K_h
170	Br⁺	Bromine atom cation	³P	K_h
171	HF	Hydrogen fluoride	¹Σ	C_∞v
172	HF^-	hydrogen fluoride anion	²Σ	C_∞v
173	HF⁺	hydrogen fluoride cation	²Π	C_∞v
174	HCl	Hydrogen chloride	¹Σ	C_∞v
175	HCl^-	hydrogen chloride anion	²Σ	C_∞v
176	HCl⁺	hydrogen chloride cation	²Π	C_∞v
177	HBr	hydrogen bromide	¹Σ	C_∞v
178	HBr^-	hydrogen bromide anion	²Σ	C_∞v
179	HBr⁺	hydrogen bromide cation	²Π	C_∞v
180	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
181	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
182	Ne	Neon atom	¹S	K_h
183	Ne	Neon atom
184	Ne⁺	Neon atom cation	²P	K_h
185	Ar	Argon atom	¹S	K_h
186	Kr	Krypton atom	¹S	K_h
187	Kr⁺	Krypton cation	²P	K_h
188	HeLi⁺	Helium Lithium cation
189	NeH	neon hydrogen	²Σ	C_∞v
190	ArH⁺	Argon hydride cation	¹Σ	C_∞v
191	KrH⁺	Protonated Krypton	¹Σ	C_∞v
192	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
193	NaLi	lithium sodium	¹Σ	C_∞v
194	Na₂	Sodium diatomic	¹Σ_g	D_∞h
195	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
196	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
197	NaK⁺	Sodium Potassium diatomic cation		1
198	BeMg	Beryllium Magnesium	¹Σ	C_∞v
199	LiB	Lithium boride	³Π	C_∞v
200	LiAl	Lithium Aluminum
201	NaAl	Sodium aluminum	¹Σ	C_∞v
202	BeB	Beryllium monoboride	²Π	C_∞v
203	B₂	Boron diatomic	³Σ_g	D_∞h
204	B₂	Boron diatomic	¹Σ_g	D_∞h
205	B₂	Boron diatomic	⁵Σ_u	D_∞h
206	B₂⁺	Boron diatomic cation	²Π	D_∞h
207	BAl	Boron Aluminum	³Σ	C_∞v
208	BGa	Boron Gallium	³Σ	C_∞v
209	AlGa	Aluminum Gallium	³Σ	C_∞v
210	AlGa	Aluminum Gallium	¹Σ	C_∞v
211	Ga₂	Gallium diatomic	³P_iu
212	HBBH	Diborane(2)	³Σ_G	D_∞h
213	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
214	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
215	B₂H₆	Diborane	¹A_g	D_2h
216	B₂H₆⁺	Diborane cation
217	Ga₂H₆	digallane	¹A_G	D_2h
218	BeC	Beryllium Carbide	³Σ^-	C_∞v
219	BeC	Beryllium Carbide
220	CaC	Calcium monocarbide
221	AlC	Aluminum carbide	⁴Σ	C_∞v
222	BSi	Boron silicide	⁴Σ	C_∞v
223	BSi	Boron silicide	²Σ	C_∞v
224	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
225	C₂	Carbon diatomic	³Σ_g^-
226	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
227	GeC	Germanium monocarbide	¹Σ	C_∞v
228	SiGe	Silicon Germanium
229	C₂H	Ethynyl radical	²Σ	C_∞v
230	C₂H	Ethynyl radical
231	C₂H^-	Ethynyl anion	¹Σ	C_∞v
232	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
233	C₂H₂	Acetylene	¹Σ_g	D_∞h
234	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
235	C₂H₂⁺	acetylene cation
236	CCH₂	vinylidene	¹A₁	C_2v
237	H₂CC^-	vinylidene anion
238	HCCH^-	acetylene anion
239	HCCH^-	acetylene anion
240	Si₂H₂	disilyne
241	Si₂H₂	disilyne
242	Si₂H₂	disilyne
243	Si₂H₂	disilyne
244	CH₃Li	methyl lithium	¹A₁	C_3v
245	CH₂BH	methyleneborane	¹A₁	C_2v
246	C₂H₃	vinyl	²A^'	C_s
247	C₂H₃^-	vinyl anion	¹A^'	C_s
248	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
249	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
250	C₂H₄	Ethylene	¹A_g	D_2h
251	C₂H₄^-	Ethylene anion	²A_g	C_2h
252	C₂H₄⁺	Ethylene cation	²B₃	D₂
253	Si₂H₄	Disilene
254	Si₂H₄	Disilene
255	Si₂H₄	Disilene
256	CH₃BH₂	methylborane	¹A^'	C_s
257	C₂H₅	Ethyl radical	²A^'	C_s
258	C₂H₆	Ethane	¹A_1g	D_3d
259	Si₂H₆	disilane	¹E_u	D_3d
260	LiN	Lithium Nitride	³Σ	C_∞v
261	LiP	Lithium monophosphide
262	LiP	Lithium monophosphide
263	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
264	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
265	MgN	Magnesium Nitride
266	MgN	Magnesium Nitride
267	BP	Boron monophosphide	³Π	C_∞v
268	BP	Boron monophosphide	¹Σ	C_∞v
269	AlP	Aluminum monophosphide	³Σ	C_∞v
270	AlP	Aluminum monophosphide	³Π	C_∞v
271	AlP	Aluminum monophosphide	¹Σ	C_∞v
272	GaP	Gallium monophosphide	³Σ	C_∞v
273	GaP	Gallium monophosphide	¹Σ	C_∞v
274	GaAs	Gallium arsenide	³Π
275	GaAs	Gallium arsenide	¹Σ
276	BN	boron nitride	³Π	C_∞v
277	BN	boron nitride	¹Σ	C_∞v
278	CN	Cyano radical	²Σ	C_∞v
279	CN^-	cyanide anion	¹Σ	C_∞v
280	SiP	Silicon monophosphide	²Π	C_∞v
281	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
282	N₂	Nitrogen diatomic
283	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
284	PN	Phosphorus mononitride	¹Σ	C_∞v
285	HCN	Hydrogen cyanide	¹Σ	C_∞v
286	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
287	HNC⁺	hydrogen isocyanide cation
288	HCP⁺	Phosphaethyne cation
289	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
290	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
291	LiNH₂	lithium amide
292	HBNH	Boranimine	¹Σ	C_∞v
293	H₂NN	Isodiazene
294	N₂H₂	(E)-diazene	¹A_g	C_2h
295	N₂H₂	(Z)-Diazene	¹A₁	C_2v
296	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
297	CH₂NH	Methanimine	¹A^'	C_s
298	CH₂NH⁺	Methanimine cation
299	CHNH₂	aminomethylene
300	CHNH₂⁺	Aminocarbene cation
301	BH₂NH₂	Boranamine
302	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
303	N₂H₄	Hydrazine	¹A	C₂
304	N₂H₄⁺	hydrazine cation	²A_G	C_2h
305	CH₃NH₂	methyl amine	¹A^'	C_s
306	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
307	CH₃PH₂	Methyl phosphine	¹A^'	C_s
308	SiH₃NH₂	Silane, amino
309	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
310	BH₃PH₃	borane phosphine
311	BH₃NH₃	borane ammonia	¹A₁	C_3v
312	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
313	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
314	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
315	N₂H₇⁺	ammonia ammonium dimer
316	LiO	lithium oxide	²Σ	C_∞v
317	LiS	Lithium monosulfide	²Π	C_∞v
318	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
319	NaO	sodium monoxide	²Σ	C_∞v
320	KO	Potassium monoxide	²Σ	C_∞v
321	KO⁺	Potassium monoxide cation	³Σ	C_∞v
322	NaS	Sodium sulfide	²Π	C_∞v
323	LiSe	Lithium monoselenide
324	CaO	Calcium monoxide	¹Σ	C_∞v
325	CaS	Calcium sulfide	¹Σ	C_∞v
326	BO	boron monoxide	²Σ	C_∞v
327	ScO	Scandium monoxide	²Σ	C_∞v
328	GaO	Gallium monoxide	²Σ	C_∞v
329	GaS	Gallium monosulfide
330	CO	Carbon monoxide	¹Σ	C_∞v
331	CO^-	carbon monoxide anion	²Π	C_∞v
332	CO⁺	carbon monoxide cation	²Σ	C_∞v
333	SiO	Silicon monoxide	¹Σ	C_∞v
334	SiS	silicon monosulfide	¹Σ	C_∞v
335	TiO	Titanium monoxide	³Δ	C_∞v
336	CSe	Carbon monoselenide	¹Σ	C_∞v
337	GeO	Germanium monoxide	¹Σ	C_∞v
338	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
339	GeS	Germanium monosulfide	¹Σ	C_∞v
340	SiSe	Silicon Monoselenide
341	SiSe⁺	Silicon Monoselenide cation
342	GeSe	Germanium monoselenide
343	NO	Nitric oxide	²Π	C_∞v
344	NO^-	nitric oxide anion	³Σ	C_∞v
345	NO⁺	nitric oxide cation	¹Σ	C_∞v
346	NS	Mononitrogen monosulfide	²Π	C_∞v
347	PO	Phosphorus monoxide	²Π	C_∞v
348	PS	phosphorus sulfide	²Σ	C_∞v
349	VO	Vanadium monoxide	⁴Σ^-
350	NSe	Nitrogen monoselenide	²Π	C_∞v
351	AsS	Arsenic monosulfide	²Π	C_∞v
352	PSe	Phosphorus monoselenide	²Π	C_∞v
353	AsSe	Arsenic monoselenide	²Π	C_∞v
354	O₂	Oxygen diatomic	³Σ_g	D_∞h
355	O₂^-	oxygen diatomic anion	²Π	D_∞h
356	O₂^--	dioxygen dianion
357	SO	Sulfur monoxide	³Σ	C_∞v
358	SO	Sulfur monoxide	¹Σ	C_∞v
359	SO⁺	sulfur monoxide cation	²Π	C_∞v
360	S₂	Sulfur diatomic	³Σ_g	D_∞h
361	SeO	Selenium monoxide	³Σ	C_∞v
362	Se₂	Selenium diatomic	³Σ_g	D_∞h
363	LiOH	lithium hydroxide	¹Σ	C_∞v
364	KOH	Potassium hydroxide	¹Σ	C_∞v
365	BeOH	beryllium monohydroxide	²A^'	C_s
366	BeOH	beryllium monohydroxide	²Σ	C_∞v
367	HBO	Boron hydride oxide	¹Σ	C_∞v
368	HBS	hydrogen boron sulfide	¹Σ	C_∞v
369	COH	Hydroxymethylidyne
370	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
371	HCO	Formyl radical	²A^'	C_s
372	HCO^-	formyl anion	¹A^'	C_s
373	HCO⁺	Formyl cation	¹Σ	C_∞v
374	HNO	Nitrosyl hydride	¹A^'	C_s
375	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
376	NOH	Hydroxyimidogen	³A^"	C_s
377	NOH⁺	O-protonated nitric oxide	²A^'	C_s
378	HO₂	Hydroperoxy radical	²A^"	C_s
379	HO₂⁺	Hydroperoxy cation	³A^"	C_s
380	HSO⁺	Sulfur Monoxide, S-protonated
381	SOH	Sulfur Hydroxide
382	SOH⁺	Sulfur Monoxide, protonated
383	H₂CO	Formaldehyde	¹A₁	C_2v
384	H₂CO^-	formaldehyde anion	²A^'	C_s
385	H₂CO^-	formaldehyde anion
386	H₂CO⁺	formaldehyde cation	²B₂	C_2v
387	H₂CS	Thioformaldehyde	¹A₁	C_2v
388	H₂CS^-	thioformaldehyde anion
389	H₂CS^-	thioformaldehyde anion
390	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
391	H₂CSe	Selenoformaldehyde
392	H₂NO	nitroxide	²B₁	C_2v
393	H₂NO	nitroxide	²A^'	C_s
394	H₂O₂	Hydrogen peroxide	¹A	C₂
395	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
396	H₂OO	water oxide
397	HOSH	hydrogen thioperoxide
398	H₂S₂	Disulfane	¹A	C₂
399	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
400	H₂Se₂	hydrogen diselenide
401	CH₂OH	Hydroxymethyl radical	²A	C₁
402	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
403	CH₃O^-	methoxy anion	¹A₁	C_3v
404	CH₃O⁺	Methoxy cation	³A₁	C_3v
405	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
406	NH₂OH	hydroxylamine	¹A^'	C_s
407	NH₂OH⁺	Hydroxylamine cation
408	NH₂SH	Thiohydroxylamine
409	NH₂SH	Thiohydroxylamine
410	NH₃S	sulfidoazane
411	CH₃OH	Methyl alcohol	¹A^'	C_s
412	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
413	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
414	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
415	CH₃SH	Methanethiol	¹A^'	C_s
416	CH₃SH⁺	Methanethiol cation	²A^"	C_s
417	SiH₃OH	silanol
418	NH₂OH₂⁺	protonated hydroxylamine
419	NH₃OH⁺	N-protonated hydroxylamine
420	H₂OH₂O	water dimer	¹A^'	C_s
421	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
422	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
423	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
424	LiF	lithium fluoride	¹Σ	C_∞v
425	LiCl	lithium chloride	¹Σ	C_∞v
426	NaF	sodium fluoride	¹Σ	C_∞v
427	NaF⁺	sodium fluoride cation	²Σ	C_∞v
428	NaCl	Sodium Chloride	¹Σ	C_∞v
429	LiBr	Lithium Bromide	¹Σ	C_∞v
430	LiF⁺	lithium fluoride cation	²Π	C_∞v
431	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
432	TiCl	Titanium Monochloride	⁴Σ	C_∞v
433	ZnF	Zinc monofluoride	²Σ	C_∞v
434	CaBr	Calcium monobromide
435	BF	Boron monofluoride	¹Σ	C_∞v
436	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
437	ScF	Scandium monofluoride	¹Σ	C_∞v
438	GaF	Gallium monofluoride	¹Σ	C_∞v
439	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
440	AlBr	Aluminum monobromide
441	GaCl	Gallium monochloride	¹Σ_G	C_∞v
442	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
443	GaBr	Gallium monobromide
444	CF	Fluoromethylidyne	²Π	C_∞v
445	SiF	silicon monofluoride	²Π	C_∞v
446	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
447	SiCl	Clorosilylidyne	²Π	C_∞v
448	CBr	Carbon monobromide	²Π	C_∞v
449	GeF	Germanium monofluoride	²Π	C_∞v
450	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
451	GeCl	Germanium monochloride	²Π	C_∞v
452	GeCl⁺	Germanium monochloride cation
453	SiBr	Silicon monobromide	²Π	C_∞v
454	SiBr⁺	Silicon monobromide cation
455	NCl	nitrogen monochloride	³Σ	C_∞v
456	AsF	Arsenic monofluoride	³Σ	C_∞v
457	AsCl	Arsenic monochloride	³Σ	C_∞v
458	PBr	Phosphorus monobromide
459	FO	Oxygen monofluoride	²Π	C_∞v
460	ClO	Monochlorine monoxide	²Π	C_∞v
461	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
462	SF	Monosulfur monofluoride	²Π	C_∞v
463	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
464	SCl	sulfur monochloride	²Π	C_∞v
465	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
466	BrO	Bromine monoxide	²Π	C_∞v
467	BrO⁺	Bromine monoxide cation
468	SeF	Selenium monofluoride	²Π	C_∞v
469	SBr	Sulfur monobromide radical
470	SBr⁺	Sulfur monobromide cation
471	SeCl	Selenium monochloride	²Π	C_∞v
472	SeBr	Selenium monobromide
473	BrCl	Bromine monochloride	¹Σ	C_∞v
474	F₂	Fluorine diatomic	¹Σ_g	D_∞h
475	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
476	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
477	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
478	ClF⁺	clorine monofluoride cation	²Π	C_∞v
479	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
480	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
481	BrF	Bromine monofluoride	¹Σ	C_∞v
482	Br₂	Bromine diatomic	¹Σ_g	D_∞h
483	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
484	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
485	HCF	Fluoromethylene	¹A^'	C_s
486	HCF	Fluoromethylene	³A^"	C_s
487	HSiF	fluorosilylene
488	HSiCl	Chlorosilylene
489	HSiBr	monobromosilylene
490	HOF	Hypofluorous acid	¹A^'	C_s
491	DOCl	Hypochlorous acid-d	¹A^'	C_s
492	HOCl	hypochlorous acid	¹A^'	C_s
493	HOCl⁺	hypochlorous acid cation
494	F₂H⁺	Fluorine, protonated	¹A^'	C_s
495	ClFH⁺	Chlorine fluoride, F-protonated
496	FClH⁺	Chlorine fluoride, Cl-protonated
497	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
498	CH₂Br	bromomethyl radical
499	CH₂F	fluoromethyl radical	²A	C_s
500	CH₂F⁺	fluoromethyl cation

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

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

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

Copper 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

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

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

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

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

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

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Titanium atom

³F

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

SiH₂

silicon dihydride

¹A₁

C_2v

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

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

100

N⁺

Nitrogen atom cation

³P

K_h

101

Phosphorus atom

⁴S

K_h

102

Vanadium atom

⁴F

K_h

103

V⁺

Vanadium atom cation

⁵D

K_h

104

Arsenic atomic

⁴S

K_h

105

As^-

Arsenic anion

³P

K_h

106

As⁺

Arsenic cation

³P

K_h

107

phosphorus monohydride

³Σ^-

C_∞v

108

AsH

Arsenic monohydride

³Σ

C_∞v

109

ND₂

Amidogen-d2

²B₁

C_2v

110

NH₂

Amino radical

²B₁

C_2v

111

NH₂⁺

Amino cation

³B₁

C_2v

112

NH₂⁺

Amino cation

¹A₁

C_2v

113

PH₂

Phosphino radical

²B₁

C_2v

114

NH₃

Ammonia

¹A₁

C_3v

115

NH₃^-

Ammonia anion

²A₁

C_3v

116

NH₃⁺

ammonia cation

²A₂^"

D_3h

117

PH₃

Phosphine

¹A₁

C_3v

118

PH₃⁺

Phosphine cation

²A₁

C_3v

119

AsH₃

Arsine

¹A₁

C_3v

120

AsH₃⁺

Arsine cation

²A₁

C_3v

121

AsH₄⁺

Arsonium

122

NH₄

Ammonium radical

123

NH₄⁺

ammonium cation

¹A₁

T_d

124

PH₄

Phosphoranyl radical

125

PH₄⁺

phosphonium cation

126

Oxygen atom

³S

K_h

127

O⁺

Oxygen atom cation

⁴S

K_h

128

Sulfur atom

³P

K_h

129

Sulfur atom

130

S^-

Sulfur atom anion

²P

K_h

131

S⁺

Sulfur atom cation

⁴S

K_h

132

Selenium atom

³P

K_h

133

Se^-

Selenium atom anion

²P

K_h

134

Se⁺

Selenium atom cation

⁴S

K_h

135

Hydroxyl radical

²Π

C_∞v

136

OH^-

hydroxide anion

¹Σ

C_∞v

137

OH⁺

hydoxyl cation

³Σ

C_∞v

138

Mercapto radical

²Π

C_∞v

139

HS^-

mercapto anion

¹Σ

C_∞v

140

HS⁺

sulfur monohydride cation

³Σ

C_∞v

141

CrH

Chromium hydride

⁶Σ

C_∞v

142

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

143

HSe

Selenium monohydride

²Π

C_∞v

144

HSe^-

selenium monohydride anion

¹Σ

C_∞v

145

HSe⁺

selenium monohydride cation

³Σ

C_∞v

146

D₂O

Deuterium oxide

¹A₁

C_2v

147

H₂O

Water

¹A₁

C_2v

148

H₂O^-

water anion

²A₁

C_2v

149

H₂O^-

water anion

²A^'

C_s

150

H₂O⁺

water cation

²B₁

C_2v

151

HDO

Water-d1

¹A₁

C_2v

152

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

153

H₂S

Hydrogen sulfide

¹A₁

C_2v

154

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

155

H₂Se

Hydrogen selenide

¹A₁

C_2v

156

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

157

H₃O⁺

hydronium cation

¹A₁

C_3v

158

H₃S⁺

Sulfonium cation

¹A₁

C_3v

159

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

160

Fluorine atom

²P

K_h

161

F^-

Fluorine atom anion

¹S

K_h

162

F⁺

Fluorine atom cation

³S

K_h

163

F⁺

Fluorine atom cation

¹D

K_h

164

Chlorine atom

²P

K_h

165

Cl^-

Chlorine atom anion

¹S

K_h

166

Cl⁺

Chlorine atom cation

³P

K_h

167

Cl⁺

Chlorine atom cation

¹D

K_h

168

Bromine atom

²P

K_h

169

Br^-

Bromine atom anion

¹S

K_h

170

Br⁺

Bromine atom cation

³P

K_h

171

Hydrogen fluoride

¹Σ

C_∞v

172

HF^-

hydrogen fluoride anion

²Σ

C_∞v

173

HF⁺

hydrogen fluoride cation

²Π

C_∞v

174

HCl

Hydrogen chloride

¹Σ

C_∞v

175

HCl^-

hydrogen chloride anion

²Σ

C_∞v

176

HCl⁺

hydrogen chloride cation

²Π

C_∞v

177

HBr

hydrogen bromide

¹Σ

C_∞v

178

HBr^-

hydrogen bromide anion

²Σ

C_∞v

179

HBr⁺

hydrogen bromide cation

²Π

C_∞v

180

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

181

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

182

Neon atom

¹S

K_h

183

Neon atom

184

Ne⁺

Neon atom cation

²P

K_h

185

Argon atom

¹S

K_h

186

Krypton atom

¹S

K_h

187

Kr⁺

Krypton cation

²P

K_h

188

HeLi⁺

Helium Lithium cation

189

NeH

neon hydrogen

²Σ

C_∞v

190

ArH⁺

Argon hydride cation

¹Σ

C_∞v

191

KrH⁺

Protonated Krypton

¹Σ

C_∞v

192

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

193

NaLi

lithium sodium

¹Σ

C_∞v

194

Na₂

Sodium diatomic

¹Σ_g

D_∞h

195

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

196

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

197

NaK⁺

Sodium Potassium diatomic cation

198

BeMg

Beryllium Magnesium

¹Σ

C_∞v

199

LiB

Lithium boride

³Π

C_∞v

200

LiAl

Lithium Aluminum

201

NaAl

Sodium aluminum

¹Σ

C_∞v

202

BeB

Beryllium monoboride

²Π

C_∞v

203

B₂

Boron diatomic

³Σ_g

D_∞h

204

B₂

Boron diatomic

¹Σ_g

D_∞h

205

B₂

Boron diatomic

⁵Σ_u

D_∞h

206

B₂⁺

Boron diatomic cation

²Π

D_∞h

207

BAl

Boron Aluminum

³Σ

C_∞v

208

BGa

Boron Gallium

³Σ

C_∞v

209

AlGa

Aluminum Gallium

³Σ

C_∞v

210

AlGa

Aluminum Gallium

¹Σ

C_∞v

211

Ga₂

Gallium diatomic

³P_iu

212

HBBH

Diborane(2)

³Σ_G

D_∞h

213

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

214

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

215

B₂H₆

Diborane

¹A_g

D_2h

216

B₂H₆⁺

Diborane cation

217

Ga₂H₆

digallane

¹A_G

D_2h

218

BeC

Beryllium Carbide

³Σ^-

C_∞v

219

BeC

Beryllium Carbide

220

CaC

Calcium monocarbide

221

AlC

Aluminum carbide

⁴Σ

C_∞v

222

BSi

Boron silicide

⁴Σ

C_∞v

223

BSi

Boron silicide

²Σ

C_∞v

224

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

225

C₂

Carbon diatomic

³Σ_g^-

226

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

227

GeC

Germanium monocarbide

¹Σ

C_∞v

228

SiGe

Silicon Germanium

229

C₂H

Ethynyl radical

²Σ

C_∞v

230

C₂H

Ethynyl radical

231

C₂H^-

Ethynyl anion

¹Σ

C_∞v

232

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

233

C₂H₂

Acetylene

¹Σ_g

D_∞h

234

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

235

C₂H₂⁺

acetylene cation

236

CCH₂

vinylidene

¹A₁

C_2v

237

H₂CC^-

vinylidene anion

238

HCCH^-

acetylene anion

239

HCCH^-

acetylene anion

240

Si₂H₂

disilyne

241

Si₂H₂

disilyne

242

Si₂H₂

disilyne

243

Si₂H₂

disilyne

244

CH₃Li

methyl lithium

¹A₁

C_3v

245

CH₂BH

methyleneborane

¹A₁

C_2v

246

C₂H₃

vinyl

²A^'

C_s

247

C₂H₃^-

vinyl anion

¹A^'

C_s

248

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

249

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

250

C₂H₄

Ethylene

¹A_g

D_2h

251

C₂H₄^-

Ethylene anion

²A_g

C_2h

252

C₂H₄⁺

Ethylene cation

²B₃

D₂

253

Si₂H₄

Disilene

254

Si₂H₄

Disilene

255

Si₂H₄

Disilene

256

CH₃BH₂

methylborane

¹A^'

C_s

257

C₂H₅

Ethyl radical

²A^'

C_s

258

C₂H₆

Ethane

¹A_1g

D_3d

259

Si₂H₆

disilane

¹E_u

D_3d

260

LiN

Lithium Nitride

³Σ

C_∞v

261

LiP

Lithium monophosphide

262

LiP

Lithium monophosphide

263

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

264

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

265

MgN

Magnesium Nitride

266

MgN

Magnesium Nitride

267

Boron monophosphide

³Π

C_∞v

268

Boron monophosphide

¹Σ

C_∞v

269

AlP

Aluminum monophosphide

³Σ

C_∞v

270

AlP

Aluminum monophosphide

³Π

C_∞v

271

AlP

Aluminum monophosphide

¹Σ

C_∞v

272

GaP

Gallium monophosphide

³Σ

C_∞v

273

GaP

Gallium monophosphide

¹Σ

C_∞v

274

GaAs

Gallium arsenide

³Π

275

GaAs

Gallium arsenide

¹Σ

276

boron nitride

³Π

C_∞v

277

boron nitride

¹Σ

C_∞v

278

Cyano radical

²Σ

C_∞v

279

CN^-

cyanide anion

¹Σ

C_∞v

280

SiP

Silicon monophosphide

²Π

C_∞v

281

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

282

N₂

Nitrogen diatomic

283

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

284

Phosphorus mononitride

¹Σ

C_∞v

285

HCN

Hydrogen cyanide

¹Σ

C_∞v

286

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

287

HNC⁺

hydrogen isocyanide cation

288

HCP⁺

Phosphaethyne cation

289

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

290

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

291

LiNH₂

lithium amide

292

HBNH

Boranimine

¹Σ

C_∞v

293

H₂NN

Isodiazene

294

N₂H₂

(E)-diazene

¹A_g

C_2h

295

N₂H₂

(Z)-Diazene

¹A₁

C_2v

296

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

297

CH₂NH

Methanimine

¹A^'

C_s

298

CH₂NH⁺

Methanimine cation

299

CHNH₂

aminomethylene

300

CHNH₂⁺

Aminocarbene cation

301

BH₂NH₂

Boranamine

302

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

303

N₂H₄

Hydrazine

¹A

C₂

304

N₂H₄⁺

hydrazine cation

²A_G

C_2h

305

CH₃NH₂

methyl amine

¹A^'

C_s

306

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

307

CH₃PH₂

Methyl phosphine

¹A^'

C_s

308

SiH₃NH₂

Silane, amino

309

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

310

BH₃PH₃

borane phosphine

311

BH₃NH₃

borane ammonia

¹A₁

C_3v

312

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

313

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

314

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

315

N₂H₇⁺

ammonia ammonium dimer

316

LiO

lithium oxide

²Σ

C_∞v

317

LiS

Lithium monosulfide

²Π

C_∞v

318

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

319

NaO

sodium monoxide

²Σ

C_∞v

320

Potassium monoxide

²Σ

C_∞v

321

KO⁺

Potassium monoxide cation

³Σ

C_∞v

322

NaS

Sodium sulfide

²Π

C_∞v

323

LiSe

Lithium monoselenide

324

CaO

Calcium monoxide

¹Σ

C_∞v

325

CaS

Calcium sulfide

¹Σ

C_∞v

326

boron monoxide

²Σ

C_∞v

327

ScO

Scandium monoxide

²Σ

C_∞v

328

GaO

Gallium monoxide

²Σ

C_∞v

329

GaS

Gallium monosulfide

330

Carbon monoxide

¹Σ

C_∞v

331

CO^-

carbon monoxide anion

²Π

C_∞v

332

CO⁺

carbon monoxide cation

²Σ

C_∞v

333

SiO

Silicon monoxide

¹Σ

C_∞v

334

SiS

silicon monosulfide

¹Σ

C_∞v

335

TiO

Titanium monoxide

³Δ

C_∞v

336

CSe

Carbon monoselenide

¹Σ

C_∞v

337

GeO

Germanium monoxide

¹Σ

C_∞v

338

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

339

GeS

Germanium monosulfide

¹Σ

C_∞v

340

SiSe

Silicon Monoselenide

341

SiSe⁺

Silicon Monoselenide cation

342

GeSe

Germanium monoselenide

343

Nitric oxide

²Π

C_∞v

344

NO^-

nitric oxide anion

³Σ

C_∞v

345

NO⁺

nitric oxide cation

¹Σ

C_∞v

346

Mononitrogen monosulfide

²Π

C_∞v

347

Phosphorus monoxide

²Π

C_∞v

348

phosphorus sulfide

²Σ

C_∞v

349

Vanadium monoxide

⁴Σ^-

350

NSe

Nitrogen monoselenide

²Π

C_∞v

351

AsS

Arsenic monosulfide

²Π

C_∞v

352

PSe

Phosphorus monoselenide

²Π

C_∞v

353

AsSe

Arsenic monoselenide

²Π

C_∞v

354

O₂

Oxygen diatomic

³Σ_g

D_∞h

355

O₂^-

oxygen diatomic anion

²Π

D_∞h

356

O₂^--

dioxygen dianion

357

Sulfur monoxide

³Σ

C_∞v

358

Sulfur monoxide

¹Σ

C_∞v

359

SO⁺

sulfur monoxide cation

²Π

C_∞v

360

S₂

Sulfur diatomic

³Σ_g

D_∞h

361

SeO

Selenium monoxide

³Σ

C_∞v

362

Se₂

Selenium diatomic

³Σ_g

D_∞h

363

LiOH

lithium hydroxide

¹Σ

C_∞v

364

KOH

Potassium hydroxide

¹Σ

C_∞v

365

BeOH

beryllium monohydroxide

²A^'

C_s

366

BeOH

beryllium monohydroxide

²Σ

C_∞v

367

HBO

Boron hydride oxide

¹Σ

C_∞v

368

HBS

hydrogen boron sulfide

¹Σ

C_∞v

369

COH

Hydroxymethylidyne

370

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

371

HCO

Formyl radical

²A^'

C_s

372

HCO^-

formyl anion

¹A^'

C_s

373

HCO⁺

Formyl cation

¹Σ

C_∞v

374

HNO

Nitrosyl hydride

¹A^'

C_s

375

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

376

NOH

Hydroxyimidogen

³A^"

C_s

377

NOH⁺

O-protonated nitric oxide

²A^'

C_s

378

HO₂

Hydroperoxy radical

²A^"

C_s

379

HO₂⁺

Hydroperoxy cation

³A^"

C_s

380

HSO⁺

Sulfur Monoxide, S-protonated

381

SOH

Sulfur Hydroxide

382

SOH⁺

Sulfur Monoxide, protonated

383

H₂CO

Formaldehyde

¹A₁

C_2v

384

H₂CO^-

formaldehyde anion

²A^'

C_s

385

H₂CO^-

formaldehyde anion

386

H₂CO⁺

formaldehyde cation

²B₂

C_2v

387

H₂CS

Thioformaldehyde

¹A₁

C_2v

388

H₂CS^-

thioformaldehyde anion

389

H₂CS^-

thioformaldehyde anion

390

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

391

H₂CSe

Selenoformaldehyde

392

H₂NO

nitroxide

²B₁

C_2v

393

H₂NO

nitroxide

²A^'

C_s

394

H₂O₂

Hydrogen peroxide

¹A

C₂

395

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

396

H₂OO

water oxide

397

HOSH

hydrogen thioperoxide

398

H₂S₂

Disulfane

¹A

C₂

399

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

400

H₂Se₂

hydrogen diselenide

401

CH₂OH

Hydroxymethyl radical

²A

C₁

402

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

403

CH₃O^-

methoxy anion

¹A₁

C_3v

404

CH₃O⁺

Methoxy cation

³A₁

C_3v

405

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

406

NH₂OH

hydroxylamine

¹A^'

C_s

407

NH₂OH⁺

Hydroxylamine cation

408

NH₂SH

Thiohydroxylamine

409

NH₂SH

Thiohydroxylamine

410

NH₃S

sulfidoazane

411

CH₃OH

Methyl alcohol

¹A^'

C_s

412

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

413

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

414

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

415

CH₃SH

Methanethiol

¹A^'

C_s

416

CH₃SH⁺

Methanethiol cation

²A^"

C_s

417

SiH₃OH

silanol

418

NH₂OH₂⁺

protonated hydroxylamine

419

NH₃OH⁺

N-protonated hydroxylamine

420

H₂OH₂O

water dimer

¹A^'

C_s

421

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

422

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

423

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

424

LiF

lithium fluoride

¹Σ

C_∞v

425

LiCl

lithium chloride

¹Σ

C_∞v

426

NaF

sodium fluoride

¹Σ

C_∞v

427

NaF⁺

sodium fluoride cation

²Σ

C_∞v

428

NaCl

Sodium Chloride

¹Σ

C_∞v

429

LiBr

Lithium Bromide

¹Σ

C_∞v

430

LiF⁺

lithium fluoride cation

²Π

C_∞v

431

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

432

TiCl

Titanium Monochloride

⁴Σ

C_∞v

433

ZnF

Zinc monofluoride

²Σ

C_∞v

434

CaBr

Calcium monobromide

435

Boron monofluoride

¹Σ

C_∞v

436

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

437

ScF

Scandium monofluoride

¹Σ

C_∞v

438

GaF

Gallium monofluoride

¹Σ

C_∞v

439

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

440

AlBr

Aluminum monobromide

441

GaCl

Gallium monochloride

¹Σ_G

C_∞v

442

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

443

GaBr

Gallium monobromide

444

Fluoromethylidyne

²Π

C_∞v

445

SiF

silicon monofluoride

²Π

C_∞v

446

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

447

SiCl

Clorosilylidyne

²Π

C_∞v

448

CBr

Carbon monobromide

²Π

C_∞v

449

GeF

Germanium monofluoride

²Π

C_∞v

450

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

451

GeCl

Germanium monochloride

²Π

C_∞v

452

GeCl⁺

Germanium monochloride cation

453

SiBr

Silicon monobromide

²Π

C_∞v

454

SiBr⁺

Silicon monobromide cation

455

NCl

nitrogen monochloride

³Σ

C_∞v

456

AsF

Arsenic monofluoride

³Σ

C_∞v

457

AsCl

Arsenic monochloride

³Σ

C_∞v

458

PBr

Phosphorus monobromide

459

Oxygen monofluoride

²Π

C_∞v

460

ClO

Monochlorine monoxide

²Π

C_∞v

461

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

462

Monosulfur monofluoride

²Π

C_∞v

463

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

464

SCl

sulfur monochloride

²Π

C_∞v

465

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

466

BrO

Bromine monoxide

²Π

C_∞v

467

BrO⁺

Bromine monoxide cation

468

SeF

Selenium monofluoride

²Π

C_∞v

469

SBr

Sulfur monobromide radical

470

SBr⁺

Sulfur monobromide cation

471

SeCl

Selenium monochloride

²Π

C_∞v

472

SeBr

Selenium monobromide

473

BrCl

Bromine monochloride

¹Σ

C_∞v

474

F₂

Fluorine diatomic

¹Σ_g

D_∞h

475

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

476

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

477

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

478

ClF⁺

clorine monofluoride cation

²Π

C_∞v

479

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

480

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

481

BrF

Bromine monofluoride

¹Σ

C_∞v

482

Br₂

Bromine diatomic

¹Σ_g

D_∞h

483

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

484

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

485

HCF

Fluoromethylene

¹A^'

C_s

486

HCF

Fluoromethylene

³A^"

C_s

487

HSiF

fluorosilylene

488

HSiCl

Chlorosilylene

489

HSiBr

monobromosilylene

490

HOF

Hypofluorous acid

¹A^'

C_s

491

DOCl

Hypochlorous acid-d

¹A^'

C_s

492

HOCl

hypochlorous acid

¹A^'

C_s

493

HOCl⁺

hypochlorous acid cation

494

F₂H⁺

Fluorine, protonated

¹A^'

C_s

495

ClFH⁺

Chlorine fluoride, F-protonated

496

FClH⁺

Chlorine fluoride, Cl-protonated

497

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

498

CH₂Br

bromomethyl radical

499

CH₂F

fluoromethyl radical

²A

C_s

500

CH₂F⁺

fluoromethyl cation

501

CH₂Cl⁺

chloromethyl cation

502

CH₂Cl

chloromethyl radical

²A^'

C_s

503

CH₂Cl

chloromethyl radical

²B₁

C_2v

504

NH₂Cl

chloramine

¹A^'

C_s

505

CH₃F⁺

methyl fluoride cation

506

CH₃F

Methyl fluoride

¹A₁

C_3v

507

CH₃Cl

Methyl chloride

¹A₁

C_3v

508

CH₃Cl⁺

Methyl chloride cation

509

SiH₃F

monofluorosilane

¹A₁

C_3v

510

SiH₃Cl

chlorosilane

¹A₁

C₁

511

CH₃Br

methyl bromide

¹A₁

C_3v

512

GeH₃F

monofluorogermane

513

GeH₃Cl

monochlorogermane

514

SiH₃Br

bromosilane

¹A₁

C_3v

515

NH₃Cl⁺

protonated monochloroammonia

516

CH₃ClH⁺

methyl chloride, protonated

517

NH₄Cl

Ammonium chloride

518

LiNe⁺

Lithium Neon cation

519

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

520

Ar₂

Argon diatomic

¹S_g

D_∞h

521

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

522

Li₃

Lithium trimer

²B₂

C_2v

523

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

524

C₃

carbon trimer

¹Σ_g

D_∞h

525

C₃

carbon trimer

¹A₁

C_2v

526

SiC₂

Silicon dicarbide

527

C₃H₃

cyclopropenyl radical

²A^'

C_s

528

C₃H₃

Propargyl radical

²B₁

C_s

529

C₃H₄

cyclopropene

¹A₁

C_2v

530

CH₂CCH₂

allene

¹A₁

D_2d

531

CH₃CCH

propyne

¹A^'

C_3v

532

C₃H₅

Allyl radical

²A^"

C_s

533

C₃H₆

Cyclopropane

¹A₁^'

D_3h

534

CH₂CHCH₃

Propene

¹A^'

C_s

535

C₃H₇

n-Propyl radical

²A^"

C₁

536

C₃H₇⁺

cyclopropane, protonated

537

CH₃CHCH₃

Isopropyl radical

²A

C₂

538

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

539

C₃H₈

Propane

¹A₁

C_2v

540

Si₃H₈

trisilane

541

LiCN

lithium cyanide

¹Σ

C*V LiCN

542

LiCN

lithium cyanide

¹A^'

C_s

543

LiCN

lithium cyanide

¹Σ

C*V LiNC

544

NaCN

Sodium Cyanide

¹Σ

C_∞v

545

NaCN

Sodium Cyanide

¹A

C_s

546

NaCN

Sodium Cyanide

¹Σ

C_∞v

547

KCN

Potassium cyanide

¹Σ

C_∞v

548

KCN

Potassium cyanide

¹Σ

C_∞v

549

KCN

Potassium cyanide

¹A^'

C_s

550

ZnCN

Zinc monocyanide

²Σ

C_∞v

551

ZnNC

Zinc isocyanide

²Σ

C_∞v

552

AlCN

Aluminum monocyanide

553

AlNC

Aluminum isocyanide

554

CNN

Diazocarbene

555

N₃

azide radical

²Π_g

D_∞h

556

N₃⁺

azide cation

³Σ_g

D_∞h

557

N₃⁺

azide cation

³Σ

C_∞v

558

HCCN

cyanomethylene

³A^"

C_s

559

HCCN

cyanomethylene

³Σ

C_∞v

560

HCCN

cyanomethylene

561

HN₃

hydrogen azide

¹A^'

C_s

562

HN₃⁺

Hydrazoic acid cation

563

HNCNH

diiminomethane

¹A

C₂

564

CH₂NN

diazomethane

¹A₁

C_2v

565

NH₂CN

cyanamide

¹A^'

C_s

566

NH₂CN

cyanamide

¹A₁

C_2v

567

HNNNH⁺

1,2-Triazadienium

568

NH₂NN⁺

hydrazoic acid, protonated

569

CH₃CN

Acetonitrile

¹A₁

C_3v

570

CH₃CN^-

acetonitrile anion

²E

C_3v

571

CH₃CN^-

acetonitrile anion

²A^'

C_s

572

CHNCH₂

2H-Azirine

573

CHNHCH

1H-Azirine

574

H₂CCNH

Ethenimine

575

H₂CNCH

methyleneaminomethylene

576

HCCNH₂

Ethynamine

577

HCNCH₂⁺

2H-Azirine cation

578

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

579

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

580

NH₂CNH⁺

cyanamide, cn protonated

581

NH₃CN⁺

cyanamide, amine protonated

582

CH₂CHNH

vinylazine

²A^"

CS cis

583

CH₂CHNH

vinylazine

²A^"

CS trans

584

C₂H₅N

Aziridine

¹A^'

C₁

585

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

586

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

587

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

588

CH₃CH₂NH₂

Ethylamine

589

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

590

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

591

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

592

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

593

Li₂O

dilithium oxide

¹Σ_g

D_∞h

594

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

595

Li₂S

dilithium sulfide

¹A₁

C_2v

596

Na₂O

disodium monoxide

¹Σ_g

Linear

597

Na₂O

disodium monoxide

¹A₁

C_2v

598

Na₂S

Sodium sulfide

599

Na₂S

Sodium sulfide

600

LiO₂

Lithium dioxide

601

NaO₂

Sodium superoxide

602

CCO

Dicarbon monoxide

³Σ

C_∞v

603

CCO

Dicarbon monoxide

¹Π

C_∞v

604

NCO

isocyanato radical

²Π

C_∞v

605

N₂O

Nitrous oxide

¹Σ

C_∞v

606

N₂O^-

Nitrous oxide anion

²A^'

C_s

607

CO₂

Carbon dioxide

¹Σ_g

D_∞h

608

OCS

Carbonyl sulfide

¹Σ

C_∞v

609

CS₂

Carbon disulfide

¹Σ_g

D_∞h

610

TiO₂

Titanium dioxide

¹A₁

C_2v

611

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

612

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

613

OCSe

Carbonyl selenide

¹Σ

C_∞v

614

SCSe

Carbon sulfide selenide

615

CSe₂

Carbon diselenide

¹A₁

D_∞h

616

NO₂

Nitrogen dioxide

²A₁

C_2v

617

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

618

NSO

sulfinyl amidogen

619

PO₂

Phosphorus dioxide

²A₁

C_2v

620

SNO

Nitrogen oxide sulfide

621

O₃

Ozone

¹A₁

C_s

622

SO₂

Sulfur dioxide

¹A₁

C_2v

623

SSO

Disulfur monoxide

¹A^'

C_s

624

S₃

Sulfur trimer

¹A₁

C_2v

625

S₃

Sulfur trimer

626

S₃⁺

Sulfur trimer cation

²B₂

C_2v

627

SeO₂

Selenium dioxide

¹A₁

C_2v

628

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

629

HCCO

ketenyl radical

²Π

C_∞v

630

HCCO

ketenyl radical

²A^"

C_s

631

HCNO

fulminic acid

¹Σ

C_∞v

632

HCNO

fulminic acid

¹A^'

C_s

633

HNCO

Isocyanic acid

¹A^'

C_s

634

HOCN

cyanic acid

¹A^'

C_s

635

HNCS

Isothiocyanic acid

636

HSCN

thiocyanic acid

¹A^'

C_s

637

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

638

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

639

HOCO

Hydrocarboxyl radical

¹A^'

cis

640

HOCO

Hydrocarboxyl radical

¹A^'

trans

641

HNO₂

Nitrous acid

¹A^'

C_s

642

O₃H⁺

protonated ozone

¹A^'

C_s

643

O₃H⁺

protonated ozone

644

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

645

C₂H₂O

Oxirene

¹A₁

C_2v

646

CH₂CO

Ketene

¹A₁

C_2v

647

HCCOH

ethynol

¹A^'

C_s

648

CH₂CS

Thioketene

649

Be(OH)₂

Beryllium hydroxide

650

Be(OH)₂

Beryllium hydroxide

651

NH₂NO

Nitrosamide

¹A

C₁

652

H₂COO

Dioxymethyl radical

²A^'

C_s

653

H₂COO⁺

dioxymethyl cation

²A^'

C_s

654

HCOOH

Formic acid

¹A^'

C_s

655

HCOOH

Formic acid

656

HSSSH

trisulfane

¹A^'

C_s

657

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

658

BH₃CO

Borane carbonyl

¹A₁

C_3v

659

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

660

CH₂COH⁺

ketene, protonated

661

CH₃CO

Acetyl radical

²A^'

C_s

662

CH₂NOH

formaldoxime

¹A^'

C_s

663

CH₃NO

nitrosomethane

¹A^'

C_s

664

CNOH₃

1,2-oxaziridine

¹A

C₁

665

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

666

CHSNH₂

thioformamide

667

NHCHSH

Methanimidothioic acid

668

CH₃OO

methylperoxy radical

²A^"

C_s

669

C₂H₄O

Ethylene oxide

¹A₁

C_2v

670

C₂H₄O⁺

ethylene oxide cation

671

CH₂CHOH

ethenol

¹A^'

C_s

672

CH₃CHO

Acetaldehyde

¹A^'

C_s

673

CH₃CHO⁺

acetaldehyde cation

674

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

675

C₂H₄S

Thiirane

¹A₁

C_2v

676

CH₂CHSH

Ethenethiol

677

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

678

NH₂CHOH⁺

Formamide, O-protonated

679

CH₃SSH

Hydrogen methyl disulfide

680

HSCH₂SH

Methanedithiol

681

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

682

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

683

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

684

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

685

NH₂CH₂OH

aminomethanol

686

CH₃CH₂OH

Ethanol

¹A^'

C_s

687

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

688

CH₃CH₂SH

ethanethiol

¹A^'

C_s

689

CH₃CH₂SH

ethanethiol

¹A

C₁

690

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

691

CH₃SCH₃⁺

dimethyl sulfide cation

692

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

693

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

694

H₂OCH₃OH

water methanol dimer

¹A

C₁

695

CuF₂

Copper difluoride

²Π_g

D_∞h

696

CNF

iso cyanogen fluoride

¹Σ

C_∞v

697

BrCN

Cyanogen bromide

¹Σ

C_∞v

698

FBO

Boron monofluoride monoxide

699

BeBr₂

Beryllium bromide

700

CaBr₂

Calcium dibromide

701

FCO

Carbonyl fluoride

²A^'

C_s

702

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

703

ClCO

carbonyl monochloride

²A^'

C_s

704

BF₂

Boron difluoride radical

²A₁

C_2v

705

FNO

Nitrosyl fluoride

¹A^'

C_s

706

ClNO

Nitrosyl chloride

¹A^'

C_s

707

FNS

Thionitrosyl fluoride

¹A^'

C_s

708

FSN

Thiazyl fluoride

¹A^'

C_s

709

OPCl

Phosphorus oxychloride

710

CF₂

Difluoromethylene

¹A₁

D_∞h

711

CFCl

chlorofluoromethylene

¹A^'

C_s

712

SiF₂

Silicon difluoride

¹A₁

C_2v

713

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

714

CCl₂

dichloromethylene

¹A₁

C_2v

715

SiCl₂

Dichlorosilylene

¹A₁

C_2v

716

GeCl₂

Germanium dichloride

¹A₁

C_2v

717

CBr₂

dibromomethylene

¹A₁

C_2v

718

CBr₂

dibromomethylene

³B₁

C_2v

719

FOO

Dioxygen monofluoride radical

²A^"

C_s

720

FOO⁺

Fluorine dioxide cation

721

ClOO

chloroperoxy radical

²A^"

C_s

722

OClO

Chlorine dioxide

²B₁

D_∞h

723

OClO^-

Chlorine dioxide anion

¹A^'

C_s

724

ClSO

Sulfur chloride oxide

²A^"

C_s

725

ClS₂

Sulfur chloride

²A^"

C_s

726

BrOO

Bromine dioxide

727

OBrO

Bromine dioxide radical

²B₁

C_2v

728

NF₂

Difluoroamino radical

²B₁

C_2v

729

PF₂

Phosphorus difluoride

730

PF₂⁺

Phosphorus difluoride cation

731

FClO

chlorosyl fluoride

¹A^'

C_s

732

F₂O

Difluorine monoxide

¹A₁

C_2v

733

ClOF

Chlorine hypofluorite

¹A^'

C_s

734

SF₂

sulfur difluoride

¹A₁

C_2v

735

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

736

SCl₂

Sulfur dichloride

¹A₁

C_2v

737

SeF₂

Selenium difluoride

738

SeCl₂

Selenium Dichloride

739

SBr₂

Sulfur dibromide

740

SeBr₂

Selenium dibromide

741

Br₃^-

tribromide anion

742

SFCl

Sulfur chloride fluoride

743

HCCF

Fluoroacetylene

¹Σ

C_∞v

744

HCCCl

Chloroacetylene

¹Σ

C_∞v

745

HCCBr

bromoacetylene

¹Σ

C_∞v

746

HFCO⁺

formyl fluoride cation

²A^'

C_s

747

BHF₂

Difluoroborane

¹A₁

C_2v

748

BHCl₂

Borane, dichloro-

¹A₁

C_2v

749

CHCl₂

dichloromethyl radical

²B₁

C_2v

750

CHCl₂

dichloromethyl radical

²A^'

C_s

751

CHF₂

difluoromethyl radical

²A

C_s

752

CHF₂⁺

difluoromethyl cation

753

CHFCl

Chlorofluoromethyl radical

754

CHFCl⁺

Chlorofluoromethyl cation

755

CHCl₂⁺

dichloromethyl cation

756

CHBr₂

dibromomethyl radical

757

NHF₂

difluoramine

758

NHCl₂

dichloroamine

759

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

760

CH₂FCl

fluorochloromethane

¹A^'

C_s

761

SiH₂F₂

difluorosilane

762

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

763

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

764

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

765

CH₂Br₂

dibromomethane

¹A₁

C_2v

766

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

767

CH₃MgBr

Methyl Magnesium Bromide

768

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

769

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

770

CH₂FOH

fluoromethanol

771

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

772

CHClCH₃

1-chloroethyl radical

²A

C₁

773

C₂H₅F

fluoroethane

¹A^'

C_s

774

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

775

C₂H₅Br

Ethyl bromide

¹A^'

C_s

776

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

777

C₄

Carbon tetramer

³Σ_g

D_∞h

778

C₄

Carbon tetramer

779

C₄H₂

Diacetylene

¹Σ_g

D_∞h

780

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

781

C₄H₄

Tetrahedrane

782

H₂CCCCH₂

Butatriene

¹A_g

D_2h

783

C₄H₆

1-Methylcyclopropene

¹A

C₁

784

C₄H₆

Cyclobutene

¹A₁

C_2v

785

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

786

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

787

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

788

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

789

C₄H₈

methylcyclopropane

¹A^'

C_s

790

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

791

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

792

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

793

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

794

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

795

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

796

Li₃N

trilithium nitride

¹A^'

D_3h

797

Li₃N

trilithium nitride

¹A₁

C_3v

798

C₂N₂

Cyanogen

¹Σ_g

D_∞h

799

As₄

Arsenic tetramer

¹A₁

T_d

800

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

801

H₂CNCN

cyanamide, methylene

802

HNCCNH

Ethenediimine

803

C₃H₃N

acrylonitrile

¹A^'

C_s

804

CH₃N₃

methyl azide

¹A^'

C_s

805

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

806

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

807

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

808

C₂H₅CN

ethyl cyanide

¹A^'

C_s

809

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

810

H₂NCHCHNH₂

diaminoethylene

811

C₃H₇N

Cyclopropylamine

¹A^'

C₁

812

CH₇N₃

triaminomethane

813

C₄H₈

cyclobutane

¹A₁

D_2d

814

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

815

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

816

N(SiH₃)₃

trisilylamine

817

(CH₃)₃NH⁺

protonated trimethyl amine

818

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

819

K₂O₂

dipotassium dioxide

820

C₃O

Tricarbon monoxide

¹Σ

C_∞v

821

ONNO

NO dimer

¹A_g

trans C2H

822

ONNO

NO dimer

¹A₁

cis C2V

823

S₂N₂

Disulfur dinitride

¹A_G

D_2h

824

CS₃^--

Carbonotrithioate

825

NO₃^-

nitrate anion

¹A₁^'

D_3h

826

SO₃

Sulfur trioxide

¹A₁^'

D_3h

827

SO₃^--

Sulfate dianion

828

S₄

Sulfur tetramer

829

S₄

Sulfur tetramer

830

S₄

Sulfur tetramer

831

HNO₃

Nitric acid

¹A^'

C_s

832

NH₂NO₂

nitramide

¹A^'

C_s

833

C₃H₂O

Propadienal

834

C₃H₂O

Propadienal

835

C₂H₂O₂

Ethanedial

¹A_g

C_2h

836

H₂SO₃

Sulfurous acid

¹A^'

C_s

837

C₂H₃NO

Nitrosoethylene

838

CH₃NCO

methylisocyante

839

HOCH₂CN

cyanomethanol

840

CH₃NO₂

Methane, nitro-

¹A^'

C_s

841

CH₃ONO

Methyl nitrite

¹A^'

C₁

842

NH₂COOH

Carbamic acid

¹A^'

C_s

843

NH₂COOH

Carbamic acid

¹A

C₁

844

H₃AlO₃

Aluminum hydroxide

845

CH₂CHCHO

Acrolein

¹A^'

C_s

846

CH₂CHCHO

Acrolein

847

NH₂CONH₂

Urea

¹A₁

C_2v

848

CH₃COOH

Acetic acid

¹A^'

C_s

849

CH₃OCHO

methyl formate

¹A^'

C_s

850

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

851

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

852

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

853

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

854

HCOOHH₂O

Formic acid water dimer

¹A

C₁

855

CH₃COCH₂

Acetonyl radical

²A^"

C_s

856

CH₂C(OH)NH₂

1-amino vinyl alchohol

857

CH₃C(OH)=NH

Ethaninidic acid

858

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

859

HCONHCH₃

N-methylformamide

¹A^'

CS cis

860

HCONHCH₃

N-methylformamide

¹A^'

CS trans

861

CH₃CSNH₂

Ethanethioamide

862

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

863

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

864

C₃H₅OH

Cyclopropanol

¹A

C₁

865

C₃H₆O

2-Propen-1-ol

¹A

C₁

866

C₃H₆O

Acetone enol

¹A^'

C_s

867

C₃H₆O

Oxetane

¹A₁

C_2v

868

C₃H₆O

Oxetane

¹A^'

C_s

869

CH₃CH₂CHO

Propanal

¹A^'

C_s

870

CH₃COCH₃

Acetone

¹A₁

C_2v

871

C₃H₆S

Thietane

¹A^'

C_s

872

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

873

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

874

C₃H₇OH

1-Propanol

875

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

876

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

877

Li₂F₂

Lithium fluoride dimer

878

FNO₂

Nitryl fluoride

¹A₁

C_2v

879

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

880

ClNO₂

Nitryl chloride

¹A₁

C_2v

881

ClONO

chlorine nitrite

¹A^'

CS cis

882

CF₂O

Carbonic difluoride

¹A₁

C_2v

883

CF₂O⁺

Carbonic difluoride cation

884

CCl₂O

Phosgene

¹A₁

C_2v

885

BF₃

Borane, trifluoro-

¹A^'

D_3h

886

BF₃⁺

boron trifluoride cation

887

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

888

BClF₂

Chlorodifluoroborane

889

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

890

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

891

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

892

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

893

BCl₃⁺

Boron Trichloride cation

894

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

895

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

896

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

897

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

898

CF₂Cl

difluorochloromethyl radical

899

SiF₃

Silicon trifluoride radical

²A₁

C_3v

900

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

901

CFCl₂

dichlorofluoromethyl radical

902

CBr₃

tribromomethyl radical

903

ClO₂F

Chloryl fluoride

¹A^'

C_s

904

ClOOCl

Dichlorine dioxide

¹A

C₂

905

SSCl₂

Thiothionyl chloride

906

NF₃

Nitrogen trifluoride

¹A₁

C_3v

907

NCl₃

nitrogen trichloride

¹A₁

C_3v

908

AsCl₃

Arsenous trichloride

¹A₁

C_3v

909

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

910

ClSSCl

Disulfur dichloride

¹A

C₂

911

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

912

ClF₃

Chlorine trifluoride

¹A₁

C_2v

913

HClO₃

Chloric Acid

¹A^'

C_s

914

HClO₃

Chloric Acid

¹A

C₁

915

CHF₃

Methane, trifluoro-

¹A₁

C_3v

916

CHF₂Cl

difluorochloromethane

¹A^'

C_s

917

SiHF₃

trifluorosilane

918

CHCl₃

Chloroform

¹A₁

C_3v

919

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

920

CHFClBr

fluorochlorobromomethane

¹A

C₁

921

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

922

CHBr₂F

dibromofluoromethane

923

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

924

AsF₃H⁺

Arsenic trifluoride, protonated

925

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

926

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

927

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

928

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

929

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

930

CHClCHCl

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

¹A_g

C_2h

931

CHClCHCl

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

¹A₁

C_2v

932

CHBrCHBr

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

933

CHBrCHBr

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

934

CH₃COF

Acetyl fluoride

¹A^'

NULL

935

CH₃COCl

Acetyl Chloride

¹A^'

C_s

936

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

937

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

938

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

939

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

940

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

941

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

942

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

943

CH₂BrCH₂Cl

1-bromo-2-chloroethane

944

CH₂BrCH₂Cl

1-bromo-2-chloroethane

945

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

946

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

947

CH₂CHCH₂F

Allyl Fluoride

948

CH₂CHCH₂F

Allyl Fluoride

949

CH₃CHCHF

trans-1-Fluoro-1-propene

950

CH₂FCH₂OH

2-fluoroethanol

951

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

952

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

953

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

954

CH₂FCH₂CH₃

1-Fluoropropane

955

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

956

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

957

B₅H₉

pentaborane9

958

C₅H₄

pentatetraene

959

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

960

C₅H₆

Propellane

¹A₁

D_3h

961

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

962

C₅H₈

1,2-Pentadiene

¹A^'

C₁

963

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

964

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

965

C₅H₈

1,4-Pentadiene

¹A

C₂

966

C₅H₈

Bicyclo[1.1.1]pentane

967

C₅H₈

Cyclopentene

¹A^'

C_s

968

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

969

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

970

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

971

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

972

C₃H₂N₂

Malononitrile

¹A₁

C_s

973

CH₂N₄

1H-Tetrazole

¹A^'

C_s

974

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

975

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

976

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

977

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

978

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

979

C₄H₅N

Pyrrole

¹A₁

C_2v

980

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

981

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

982

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

983

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

984

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

985

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

986

C₅H₈

Spiropentane

¹A₁

D_2d

987

C₄H₉N

Cyclobutylamine

¹A^'

C_s

988

C₄H₉N

Pyrrolidine

¹A^'

C_s

989

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

990

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

991

B₂O₃

diboron trioxide

992

B₂O₃

diboron trioxide

993

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

994

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

995

CHOOCHO

diformyl ether

996

H₂SO₄

Sulfuric acid

¹A

C₁

997

C₃H₃NO

Isoxazole

¹A^'

C_s

998

C₃H₃NO

Oxazole

¹A^'

C_s

999

C₃H₃NS

Thiazole

1000

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1001

C₄H₄O

Furan

¹A₁

C₂

1002

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1003

C₄H₄S

Thiophene

¹A₁

C_2v

1004

C₄H₄Se

selenophene

1005

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1006

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1007

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1008

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1009

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1010

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1011

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1012

CH₂CHSCHCH₂

Divinyl sulfide

1013

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1014

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1015

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1016

C₄H₈O

Cyclobutanol

¹A^'

C₁

1017

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1018

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1019

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1020

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1021

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1022

C₄H₉SH

1-Butanethiol

1023

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1024

BrONO₂

Bromine nitrate

¹A^'

C_s

1025

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1026

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1027

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1028

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1029

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1030

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1031

CCl₄

Carbon tetrachloride

¹A₁

T_d

1032

CBrCl₂F

bromodichlorofluoromethane

1033

CBr₂ClF

dibromochlorofluoromethane

1034

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1035

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1036

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1037

CBr₄

Carbon tetrabromide

¹A₁

T_d

1038

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1039

GeBr₄

Germanium tetrabromide

1040

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1041

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1042

SeF₄

Selenium tetrafluoride

1043

SCl₄

Sulfur tetrachloride

1044

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1045

HSO₃F

Fluorosulfonic acid

¹A

C₁

1046

CH₂ClCCCl

1,3-dichloropropyne

1047

CHCl₂CCH

3,3-dichloropropyne

1048

CHCl₂CHO

dichloroacetaldehyde

1049

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1050

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1051

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1052

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1053

CH₂FCH₂CH₂F

1,3-difluoropropane

1054

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1055

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1056

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1057

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1058

C₂H₂N₂O

Furazan

1059

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1060

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1061

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1062

C₆H₆

Prismane

1063

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1064

C₆H₆

Benzene

¹A_1g

D_6h

1065

C₆H₆

Benzvalene

¹A₁

C_2v

1066

C₆H₆

Dewar Benzene

1067

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1068

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1069

C₆H₈

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

¹A_g

C_s

1070

C₆H₈

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

¹A^'

C_2h

1071

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1072

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1073

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1074

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1075

C₆H₁₂

hex-1-ene

¹A^'

C_s

1076

N₃P₃

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

1077

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1078

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1079

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1080

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1081

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1082

C₅H₅N

Pyridine

¹A₁

C_2v

1083

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1084

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1085

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1086

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1087

C₃H₂O₃

vinylene carbonate

1088

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1089

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1090

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1091

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1092

C₅H₆O

2H-Pyran

1093

C₅H₆O

Pentadienal

1094

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1095

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1096

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1097

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1098

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1099

C₅H₈O

Cyclopentanone

¹A

C₂

1100

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1101

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1102

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1103

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1104

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1105

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1106

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1107

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1108

C₄F₂

difluorobutadiyne

1109

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1110

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1111

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1112

C₂ClF₃

Ethene, chlorotrifluoro-

1113

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1114

CFClCClF

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

¹A_G

C_2h

1115

CFClCFCl

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

¹A₁

C_2v

1116

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1117

C₂Br₄

tetrabromoethene

1118

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1119

SiF₅^-

silicon pentafluoride anion

1120

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1121

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1122

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1123

CHFClCHClF

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

¹A_G

C_i

1124

CHFClCHFCl

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

¹A

C₂

1125

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1126

CHCl₂CHCl₂

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

1127

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1128

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1129

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1130

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1131

C₄H₈O₂

Butanoic acid

¹A

C₁

1132

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1133

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1134

CH(CN)₃

tricyanomethane

1135

HN=C=C(CN)₂

Dicyanoketenimine

1136

C₅H₄O₂

furfural

¹A^'

OCCO cis

1137

C₅H₄O₂

furfural

¹A^'

OCCO trans

1138

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1139

C₅H₈O₂

Acetylacetone

¹A

C₂

1140

C₇H₁₀

Norbornene

1141

C₆H₁₂O

Oxepane

1142

F₂CCCF₂

tetrafluoroallene

1143

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1144

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1145

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1146

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1147

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1148

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1149

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1150

C₈H₈

cubane

¹A_1G

O_h

1151

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1152

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1153

S₄N₄

Tetrasulfur tetranitride

1154

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1155

C₅H₉NO₂

Proline

¹A

C₁

1156

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1157

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1158

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1159

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1160

C₆H₄Cl₂

1,4-dichlorobenzene

1161

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1162

C₉H₂₀

Nonane

¹A₁

C_2v

1163

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1164

C₃F₆

hexafluoropropene

1165

C₈H₁₈O

1-Octanol

1166

C₁₀H₈

Azulene

¹A₁

C_2v

1167

C₁₀H₈

naphthalene

¹A_g

D_2h

1168

C₁₀H₁₀

bullvalene

1169

C₁₀H₂₂

Decane

¹A_G

C_2h

1170

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1171

C₁₂H₈

biphenylene

¹A_g

D_2h

1172

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1173

S₂F₁₀

disulphur decafluoride

1174

C₁₃H₁₀

Fluorene

1175

C₁₄H₁₄

Bibenzyl

¹A

C₂

1176

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1177

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1178

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na^-	Sodium atom anion	na-
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	LiH^-	lithium hydride anion	lih-
15	NaH	sodium hydride	nah
16	NaH^-	sodium hydride anion	nah-
17	NaH⁺	sodium hydride cation	nah+
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	BeH₂	beryllium dihydride	beh2
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂^-	boron dihydride anion	bh2-
43	BH₂⁺	Boron dihydride cation	bh2+
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	GaH₃	Gallium trihydride	gah3
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Sn	Tin atom	sn
54	Sn⁺	Tin cation	sn+
55	CH^-	methylidyne anion	ch-
56	CH⁺	Methylidyne cation	ch+
57	SiH^-	silicon monohydride anion	sih-
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	GeH₂^-	germylene anion	geh2-
61	SiH₃^-	Silyl anion	sih3-
62	CD₄	methane-d4	cd4
63	CH₂D₂	methane-d2	ch2d2
64	CH₃D	methane-d	ch3d
65	CH₄⁺	Methane cation	ch4+
66	CHD₃	methane-d3	chd3
67	SiH₄⁺	Silane cation	sih4+
68	SnH₄	Stannane	snh4
69	N^-	Nitrogen atom anion	n-
70	P^-	Phosphorus atom anion	p-
71	P⁺	Phosphorus atom cation	p+
72	Sb	Antimony atom	sb
73	NH	Imidogen	nh
74	NH^-	Imidogen anion	nh-
75	NH⁺	imidogen cation	nh+
76	PH^-	phosphorus monohydride anion	ph-
77	PH⁺	phosphorus monohydride cation	ph+
78	AsH⁺	Arsenic monohydride cation	ash+
79	SbH	Antimony monohydride	sbh
80	NH₂^-	amino anion	nh2-
81	PH₂^-	Phosphino anion	ph2-
82	PH₂⁺	Phosphino cation	ph2+
83	AsH₂	Arsenic dihydride	ash2
84	AsH₂⁺	Arsenic dihydride cation	ash2+
85	ND₃	Ammonia-d3	nd3
86	SbH₃	Stibine	sbh3
87	O^-	Oxygen atom anion	o-
88	Cr	Chromium atom	cr
89	Te	Tellurium atom	te
90	Te⁺	Tellurium atom cation	te+
91	DO	Hydroxyl-d	od
92	DS	Mercapto-d	ds
93	TeH	Telluryl radical	teh
94	H₂S^-	Hydrogen sulfide anion	h2s-
95	H₂Te	Hydrogen Telluride	h2te
96	Mn	Manganese atom	mn
97	I	Iodine atom	iodine
98	I^-	Iodine atom anion	iodine-
99	I⁺	Iodine atom cation	iodine+
100	DF	Hydrofluoric acid-d	df
101	DCl	Hydrochloric acid-d	dcl
102	HI	Hydrogen iodide	hi
103	HI⁺	Hydrogen iodide cation	hi+
104	H₂F⁺	dihydrogen fluoride cation	h2f+
105	H₂I⁺	Iodonium	h2i+
106	Ne^-	Neon atom anion	ne-
107	Ar^-	Argon atom anion	ar-
108	Ar⁺	Argon atom cation	ar+
109	Fe	Iron atom	fe
110	Xe	Xenon atom	xe
111	NeH⁺	neon hydrogen cation	neh+
112	XeH⁺	Xenon, protonated	xeh+
113	Co	Cobalt atom	cobalt
114	Ni	Nickel atom	ni
115	Li₂	Lithium diatomic	li2
116	Li₂^-	lithium diatomic anion	li2-
117	NaLi^-	lithium sodium anion	lina-
118	NaLi⁺	lithium sodium cation	lina+
119	LiK	Lithium Potassium	lik
120	NaK	Sodium Potassium	nak
121	K₂	Potassium diatomic	k2
122	Cu₂	Copper diatomic	cu2
123	LiBe	Lithium Beryllium	libe
124	LiMg	Lithium magnesium	limg
125	NaBe	Sodium Beryllium	nabe
126	NaMg	Sodium Magnesium	namg
127	Be₂	Beryllium diatomic	be2
128	Be₂^-	Beryllium diatomic anion	be2-
129	Be₂⁺	Beryllium diatomic cation	be2+
130	Mg₂	Magnesium diatomic	mg2
131	Mg₂^-	magnesium diatomic anion	mg2-
132	Mg₂⁺	magnesium diatomic cation	mg2+
133	Ca₂	Calcium diatomic	ca2
134	B₂^-	Boron diatomic anion	b2-
135	Al₂	Aluminum diatomic	al2
136	Al₂^-	aluminum diatomic anion	al2-
137	Al₂⁺	aluminum diatomic cation	al2+
138	LiBH₄	Lithium borohydride	libh4
139	Al₂H₆	dialane	al2h6
140	LiC	Lithium Carbide	lic
141	BC	boron monocarbide	bc
142	BC^-	boron monocarbide anion	bc-
143	BC⁺	boron monocarbide cation	bc+
144	C₂^-	carbon diatomic anion	c2-
145	SiC	silicon monocarbide	sic
146	SiC^-	silicon monocarbide anion	sic-
147	SiC⁺	silicon monocarbide cation	sic+
148	Si₂	Silicon diatomic	si2
149	Si₂^-	silcon diatomic anion	si2-
150	Si₂⁺	silcon diatomic cation	si2+
151	Ge₂	Germanium diatomic	ge2
152	C₂H⁺	Ethynyl cation	c2h+
153	ZnCH₂	Zinc methylene	znch2
154	CuCH₃	monomethyl copper	cuch3
155	ZnCH₃	Zinc monomethyl	znch3
156	CH₃CH	methylmethylene	ch3ch
157	CH₂SiH₂	silaethylene	ch2sih2
158	C₂H₅^-	Ethyl anion	c2h5-
159	C₂H₅⁺	Ethyl cation	c2h5+
160	C₂H₆⁺	ethane cation	c2h6+
161	CH₃SiH₃	methyl silane	ch3sih3
162	GeH₃CH₃	methyl germane	geh3ch3
163	C₂H₇⁺	Ethane, protonated	c2h7+
164	LiN⁺	Lithium Nitride cation	lin+
165	BeN	Beryllium mononitride	ben
166	BeN^-	Beryllium mononitride anion	ben-
167	BN^-	boron nitride anion	bn-
168	AlN^-	aluminum mononitride anion	aln-
169	AlN⁺	aluminum mononitride cation	aln+
170	GaN	Gallium mononitride	gan
171	BN⁺	boron nitride cation	bn+
172	AlN	Aluminum nitride	aln
173	CN⁺	Cyano cation	cn+
174	CP	Carbon monophosphide	cp
175	CP^-	carbon monophosphide anion	cp-
176	CP⁺	carbon monophosphide cation	cp+
177	SiN	Silicon nitride	sin
178	SiN^-	silicon mononitride anion	sin-
179	SiN⁺	silicon mononitride cation	sin+
180	SiP^-	Silicon monophosphide anion	sip-
181	SiP⁺	Silicon monophosphide cation	sip+
182	TiN	Titanium mononitride	tin
183	N₂⁺	diatomic nitrogen cation	n2+
184	PN^-	phosphorus nitride anion	pn-
185	PN⁺	phosphorus nitride cation	pn+
186	P₂	Phosphorus diatomic	p2
187	P₂^-	phosphorus diatomic anion	p2-
188	P₂⁺	phosphorus diatomic cation	p2+
189	AsN	Arsenic mononitride	asn
190	AsP	Arsenic monophosphide	asp
191	SbN	Antimony nitride	sbn
192	As₂	Arsenic diatomic	as2
193	HNB	hydrogen nitrogen boron	hnb
194	HNC	hydrogen isocyanide	hnc
195	HCN^-	Hydrogen cyanide anion	hcn-
196	HCP	Phosphaethyne	hcp
197	NNH	Dinitrogen monohydride	nnh
198	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
199	CNH₂	Aminomethylidyne radical	cnh2
200	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
201	H₂CN	Dihydrogen cyanide radical	h2cn
202	H₂CN⁺	hydrocyanonium cation	h2cn+
203	HCNH	methyleneazane	hcnh
204	HCNH⁺	N-protonated HCN	hcnh+
205	CH₃NH₃⁺	protonated methylamine	ch3nh3+
206	LiO^-	lithium oxide anion	lio-
207	LiO⁺	lithium oxide cation	lio+
208	NaO^-	sodium oxide anion	nao-
209	NaO⁺	sodium oxide cation	nao+
210	CuO	Copper Monoxide	cuo
211	BeO	beryllium oxide	beo
212	BeO^-	Beryllium monoxide anion	beo-
213	BeO⁺	Beryllium monoxide cation	beo+
214	BeS	beryllium sulfide	bes
215	MgO	magnesium oxide	mgo
216	MgO^-	magnesium oxide anion	mgo-
217	MgO⁺	magnesium oxide cation	mgo+
218	MgS	magnesium sulfide	mgs
219	MgS^-	magnesium sulfide anion	mgs-
220	MgS⁺	magnesium sulfide cation	mgs+
221	ZnO	zinc monoxide	zno
222	ZnS	Zinc sulfide	zns
223	BeS^-	Beryllium monosulfide anion	bes-
224	BeS⁺	Beryllium monosulfide cation	bes+
225	BO^-	boron monoxide anion	bo-
226	AlO	Aluminum monoxide	alo
227	AlO^-	Aluminum monoxide anion	alo-
228	AlO⁺	aluminum monoxide cation	alo+
229	BS	boron sulfide	bs
230	BS^-	boron monosulfide anion	bs-
231	BS⁺	boron monosulfide cation	bs+
232	AlS	Aluminum sulfide	als
233	AlS^-	aluminum monosulfide anion	als-
234	AlS⁺	aluminum monosulfide cation	als+
235	BO⁺	boron monoxide cation	bo+
236	CS	carbon monosulfide	cs
237	CS^-	carbon monosulfide anion	cs-
238	CS⁺	carbon monosulfide cation	cs+
239	SiO^-	silicon monoxide anion	sio-
240	SiO⁺	silicon monoxide cation	sio+
241	SiS^-	silicon monosulfide anion	sis-
242	SiS⁺	silicon monosulfide cation	sis+
243	CSe^-	Carbon monoselenide anion	cse-
244	CSe⁺	Carbon monoselenide cation	cse+
245	NS^-	nitrogen sulfide anion	ns-
246	NS⁺	nitrogen sulfide cation	ns+
247	PO^-	phosphorus monoxide anion	po-
248	PO⁺	phosphorus monoxide cation	po+
249	PS^-	phosphorus monosulfide anion	ps-
250	PS⁺	phosphorus monosulfide cation	ps+
251	AsO	Arsenic monoxide	aso
252	O₂⁺	diatomic oxygen cation	o2+
253	SO^-	sulfur monoxide anion	so-
254	S₂^-	sulfur diatomic anion	s2-
255	S₂⁺	sulfur diatomic cation	s2+
256	SeO^-	selenium monoxide anion	seo-
257	SeO⁺	selenium monoxide cation	seo+
258	SeS	Selenium monosulfide	ses
259	SeS^-	selenium monosulfide anion	ses-
260	SeS⁺	selenium monosulfide cation	ses+
261	TeO	Tellurium monoxide	teo
262	Se₂^-	selenium diatomic anion	se2-
263	Se₂⁺	selenium diatomic cation	se2+
264	Te₂	Tellurium diatomic	te2
265	NaOH	sodium hydroxide	naoh
266	CaOH	Calcium monohydroxide	caoh
267	HCS	Thioformyl radical	hcs
268	HCS^-	Thioformyl anion	hcs-
269	HCS⁺	Thioformyl cation	hcs+
270	HNO^-	Nitrosyl hydride anion	hno-
271	HNS	Sulfur imide	hns
272	HNS^-	Sulfur imide anion	hns-
273	HO₂^-	Hydroperoxy anion	ho2-
274	HS₂	Thiosulfeno radical	hs2
275	HOCH	hydroxycarbene	hoch
276	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
277	CH₃O	Methoxy radical	ch3o
278	NH₃O	Ammonia Oxide	nh3o
279	H₂POH	Phosphinous acid	h2poh
280	H₃PO	Phosphine oxide	h3po
281	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
282	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
283	LiCl^-	lithium chloride anion	licl-
284	LiCl⁺	lithium chloride cation	licl+
285	NaF^-	sodium fluoride anion	naf-
286	KF	Potassium Fluoride	kf
287	NaCl^-	sodium chloride anion	nacl-
288	NaCl⁺	sodium chloride cation	nacl+
289	KCl	Potassium Chloride	kcl
290	CuF	Copper monofluoride	cuf
291	LiBr^-	lithium bromide anion	libr-
292	LiBr⁺	lithium bromide cation	libr+
293	CuCl	Copper monochloride	cucl
294	NaBr	Sodium Bromide	nabr
295	NaBr^-	sodium bromide anion	nabr-
296	NaBr⁺	sodium bromide cation	nabr+
297	KBr	Potassium Bromide	kbr
298	LiI	Lithium Iodide	lii
299	NaI	Sodium Iodide	nai
300	KI	Potassium Iodide	ki
301	LiF^-	lithium fluoride anion	lif-
302	BeF	Beryllium monofluoride	bef
303	BeF^-	Beryllium monofluoride anion	bef-
304	BeF⁺	Beryllium monofluoride cation	bef+
305	BeCl	beryllium monochloride	becl
306	MgF	Magnesium monofluoride	mgf
307	MgF^-	magnesium fluoride anion	mgf-
308	CaF	Calcium monofluoride	caf
309	MgCl	magnesium monochloride	mgcl
310	MgCl^-	magnesium monochloride anion	mgcl-
311	MgCl⁺	magnesium monochloride cation	mgcl+
312	CaCl	calcium monochloride	cacl
313	ZnF^-	Zinc monofluoride anion	znf-
314	ZnF⁺	Zinc monofluoride cation	znf+
315	ZnCl	Zinc monochloride	zncl
316	BeCl^-	beryllium monochloride anion	becl-
317	BeCl⁺	beryllium monochloride cation	becl+
318	BF^-	Boron monofluoride anion	bf-
319	BF⁺	Boron monofluoride cation	bf+
320	AlF^-	Aluminum monofluoride anion	alf-
321	AlF⁺	Aluminum monofluoride cation	alf+
322	BCl	boron monochloride	bcl
323	BCl^-	boron monochloride anion	bcl-
324	BCl⁺	boron monochloride cation	bcl+
325	AlCl	Aluminum monochloride	alcl
326	AlCl^-	aluminum monochloride anion	alcl-
327	AlCl⁺	aluminum monochloride cation	alcl+
328	BBr	Boron monobromide	bbr
329	AlI	Aluminum monoiodide	ali
330	CF^-	carbon monofluoride anion	cf-
331	CF⁺	carbon monofluoride cation	cf+
332	CCl	carbon monochloride	ccl
333	CCl^-	carbon monochloride anion	ccl-
334	CCl⁺	carbon monochloride cation	ccl+
335	SiF^-	silicon monofluoride anion	sif-
336	SiCl^-	silicon monochloride anion	sicl-
337	SiCl⁺	silicon monochloride cation	sicl+
338	NF	nitrogen fluoride	nf
339	NF^-	nitrogen monofluorine anion	nf-
340	NF⁺	nitrogen monofluoirde cation	nf+
341	NCl^-	nitrogen monochloride anion	ncl-
342	NCl⁺	nitrogen monochloride cation	ncl+
343	PF	phosphorus monofluoride	pf
344	PF^-	phosphorus monofluoride anion	pf-
345	PF⁺	phosphorus monofluoride cation	pf+
346	PCl	phosphorus chloride	pcl
347	PCl^-	phosphorus monochloride anion	pcl-
348	PCl⁺	phosphorus monochloride cation	pcl+
349	NBr	nitrogen monobromide	nbr
350	SbF	Antimony monofluoride	sbf
351	SbCl	Antimony monochloride	sbcl
352	FO^-	flourine oxide anion	fo-
353	FO⁺	fluorine monoxide cation	fo+
354	ClO^-	chlorine monoxide anion	clo-
355	SF^-	sulfur monofluoride anion	sf-
356	SCl^-	sulfur monochloride anion	scl-
357	BrO^-	Bromine monoxide anion	bro-
358	IO	Iodine monoxide	io
359	ClF^-	clorine monofluoride anion	clf-
360	Cl₂^-	chlorine diatomic anion	cl2-
361	BrF^-	bromine fluoride anion	brf-
362	BrF⁺	bromine fluoride cation	brf+
363	BrCl^-	bromine chloride anion	brcl-
364	BrCl⁺	bromine chloride cation	brcl+
365	IF	Iodine monofluoride	if
366	ICl	Iodine monochloride	icl
367	IBr	Iodine monobromide	ibr
368	I₂	Iodine diatomic	i2
369	I₂⁺	Iodine diatomic cation	i2+
370	HCCl	Chloromethylene	hccl
371	CHBr	bromomethylene	chbr
372	HOBr⁺	Hypobromous acid cation	hobr+
373	HOI	Hypoiodous acid	hoi
374	FHF	Hydrogen difluoride	fhf
375	FHF^-	Hydrogen difluoride anion	fhf-
376	NH₂F	monofluoroamine	nh2f
377	H₂F₂	Hydrogen fluoride dimer	h2f2
378	CD₃F	methylfluoride-d3	cd3f
379	CD₃Cl	methyl chloride d3	cd3cl
380	CH₃I	methyl iodide	ch3i
381	SiH₃I	Silyl Iodide	sih3i
382	Ne₂	Neon diatomic	ne2
383	C₃⁺	carbon trimer cation	c3+
384	C₃H₃^-	Propargyl anion	c3h3-
385	C₃H₃⁺	cyclopropenyl cation	cpr+
386	C₃H₃⁺	Propargyl cation	c3h3+
387	C₃H₅⁺	Allyl cation	allyl+
388	CH₃CHCH	1-propenyl radical	ch3chch
389	Zn(CH₃)₂	dimethyl zinc	dmz
390	SiH₂(CH₃)₂	dimethylsilane	dms
391	CuCN	Copper cyanide	cucn
392	CN₂	3H-Diazirin-3-ylidene	cn2
393	NCN	Cyanoimidogen	ncn
394	N₃^-	azide anion	n3-
395	HCNN	diazomethyl radical	hcnn
396	CH₂N₂	diazirine	ch2n2
397	CH₃CN⁺	Acetonitrile cation	ch3cn+
398	CH₃NC	methyl isocyanide	ch3nc
399	CH₃CHN	methylmethaniminyl radical	ch3chn
400	CH₂CHNH₂	aminoethene	aminoethene
401	CH₂NCH₃	N-methylmethanimine	nmm
402	CH₃CHNH	ethanimine	ethanimine
403	NH₂BHNH₂	diaminoborane	nh2bhnh2
404	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
405	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
406	Li₂O⁺	dilithium oxide cation	li2o+
407	CNO^-	fulminate	cno-
408	NCO^-	cyanate	nco-
409	SCN	thiocyanato radical	scn
410	SCN^-	thiocyanide anion	scn-
411	BO₂	Boron dioxide	bo2
412	BO₂^-	Boron dioxide anion	bo2-
413	BO₂⁺	Boron dioxide cation	bo2+
414	N₂O⁺	Nitrous oxide cation	n2o+
415	NNS	Nitrogen sulfide	nns
416	PPO	Phosphorus oxide phosphide	ppo
417	CO₂^-	Carbon dioxide anion	co2-
418	CO₂⁺	Carbon dioxide cation	co2+
419	OCS⁺	Carbonyl sulfide cation	cos+
420	SiO₂	silicon dioxide	sio2
421	CS₂^-	Carbon disulfide anion	cs2-
422	CS₂⁺	Carbon disulfide cation	cs2+
423	GeS₂	Germanium disulfide	ges2
424	SCTe	Carbon sulfide Telluride	scte
425	NO₂^-	Nitrogen dioxide anion	no2-
426	PO₂^-	Phosphorus dioxide anion	po2-
427	PO₂⁺	Phosphorus dioxide cation	po2+
428	AsO₂	Aresenic dioxide	aso2
429	O₃^-	Ozone anion	o3-
430	O₃⁺	Ozone cation	o3+
431	SO₂^-	Sulfur dioxide anion	so2-
432	SO₂⁺	Sulfur dioxide cation	so2+
433	S₃^-	Sulfur trimer anion	s3-
434	TeO₂	Tellurium Dioxide	teo2
435	CS₂H⁺	Carbon disulfide, protonated	cs2h+
436	HCO₂^-	formate anion	hco2-
437	HNNO	nitrosoazane	hnno
438	HCOO	formate neutral radical	hcoo
439	HOCO⁺	Hydrocarboxyl cation	hoco+
440	HNO₂⁺	nitrous acid cation	hno2+
441	CH₂CO⁺	Ketene cation	ch2co+
442	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
443	H₂O₃	Hydrogen trioxide	h2o3
444	NaOCH₃	Sodium methoxide	naoch3
445	CH₂CHO	Vinyloxy radical	ch2cho
446	CH₃CO^-	Acetyl anion	ch3co-
447	CH₃CO⁺	acetyl cation	ch3co+
448	CH₂OOH	CH2OOH radical	ch2ooh
449	CH₃OO^-	methylperoxy anion	ch3oo-
450	CH₃OO⁺	methylperoxy cation	ch3oo+
451	H₂CONH₂⁺	protonated formamide	h2conh2+
452	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
453	CH₂(OH)₂	methanediol	ch2o2h2
454	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
455	CH₃OCH₂	methoxymethyl radical	ch3och2
456	ZnF₂	Zinc difluoride	znf2
457	FCN	Cyanogen fluoride	fcn
458	ClCN	chlorocyanogen	clcn
459	ICN	Cyanogen iodide	icn
460	BeF₂	Beryllium fluoride	bef2
461	MgF₂	Magnesium fluoride	mgf2
462	BeCl₂	Beryllium chloride	becl2
463	MgCl₂	Magnesium dichloride	mgcl2
464	CaCl₂	Calcium Chloride	cacl2
465	ZnCl₂	Zinc dichloride	zncl2
466	CaF₂	Calcium difluoride	caf2
467	BrNO	Nitrosyl bromide	brno
468	INO	Nitrosyl iodide	ino
469	CF₂^-	Difluoromethylene anion	cf2-
470	CF₂⁺	Difluoromethylene cation	cf2+
471	CCl₂^-	dichloromethylene anion	ccl2-
472	CCl₂⁺	dichloromethylene cation	ccl2+
473	GeF₂	Germanium difluoride	gef2
474	ClOO⁺	chloroperoxy cation	cloo+
475	OClO⁺	Chlorine dioxide cation	oclo+
476	NF₂⁺	Difluoroamino cation	nf2+
477	SF₂^-	sulfur difluoride anion	sf2-
478	SF₂⁺	sulfur difluoride cation	sf2+
479	BrOCl	Bromine hypochlorite	brocl
480	BrOBr	Bromine oxide	brobr
481	F₃^-	trifluoride anion	f3-
482	Cl₃^-	trichloride anion	cl3-
483	I₃^-	triiodide	i3-
484	HCCF⁺	fluoroacetylene cation	hccf+
485	HFCO	formyl fluoride	hfco
486	COHCl	Formyl chloride	cohcl
487	COHBr	Formyl bromide	cohbr
488	HOClO	Chlorous acid	hoclo
489	CH₂FI	fluoroiodomethane	ch2fi
490	CH₂ClI	chloroiodomethane	ch2cli
491	CH₂BrI	bromoiodomethane	ch2bri
492	CH₂I₂	Diiodomethane	ch2i2
493	CH₂CHF⁺	fluoroethene cation	ch2chf+
494	C₂H₃I	Vinyl iodide	c2h3i
495	CH₃OCl	methyl hypochlorite	ch3ocl
496	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
497	C₂H₅I	Ethyl iodide	c2h5i
498	KrF₂	Krypton difluoride	krf2
499	XeF₂	Xenon difluoride	xef2
500	C₄⁺	Carbon tetramer cation	c4+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

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

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

H₂S^-

Hydrogen sulfide anion

h2s-

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

100

Hydrofluoric acid-d

101

DCl

Hydrochloric acid-d

dcl

102

Hydrogen iodide

103

HI⁺

Hydrogen iodide cation

hi+

104

H₂F⁺

dihydrogen fluoride cation

h2f+

105

H₂I⁺

Iodonium

h2i+

106

Ne^-

Neon atom anion

ne-

107

Ar^-

Argon atom anion

ar-

108

Ar⁺

Argon atom cation

ar+

109

Iron atom

110

Xenon atom

111

NeH⁺

neon hydrogen cation

neh+

112

XeH⁺

Xenon, protonated

xeh+

113

Cobalt atom

cobalt

114

Nickel atom

115

Li₂

Lithium diatomic

li2

116

Li₂^-

lithium diatomic anion

li2-

117

NaLi^-

lithium sodium anion

lina-

118

NaLi⁺

lithium sodium cation

lina+

119

LiK

Lithium Potassium

lik

120

NaK

Sodium Potassium

nak

121

K₂

Potassium diatomic

122

Cu₂

Copper diatomic

cu2

123

LiBe

Lithium Beryllium

libe

124

LiMg

Lithium magnesium

limg

125

NaBe

Sodium Beryllium

nabe

126

NaMg

Sodium Magnesium

namg

127

Be₂

Beryllium diatomic

be2

128

Be₂^-

Beryllium diatomic anion

be2-

129

Be₂⁺

Beryllium diatomic cation

be2+

130

Mg₂

Magnesium diatomic

mg2

131

Mg₂^-

magnesium diatomic anion

mg2-

132

Mg₂⁺

magnesium diatomic cation

mg2+

133

Ca₂

Calcium diatomic

ca2

134

B₂^-

Boron diatomic anion

b2-

135

Al₂

Aluminum diatomic

al2

136

Al₂^-

aluminum diatomic anion

al2-

137

Al₂⁺

aluminum diatomic cation

al2+

138

LiBH₄

Lithium borohydride

libh4

139

Al₂H₆

dialane

al2h6

140

LiC

Lithium Carbide

lic

141

boron monocarbide

142

BC^-

boron monocarbide anion

bc-

143

BC⁺

boron monocarbide cation

bc+

144

C₂^-

carbon diatomic anion

c2-

145

SiC

silicon monocarbide

sic

146

SiC^-

silicon monocarbide anion

sic-

147

SiC⁺

silicon monocarbide cation

sic+

148

Si₂

Silicon diatomic

si2

149

Si₂^-

silcon diatomic anion

si2-

150

Si₂⁺

silcon diatomic cation

si2+

151

Ge₂

Germanium diatomic

ge2

152

C₂H⁺

Ethynyl cation

c2h+

153

ZnCH₂

Zinc methylene

znch2

154

CuCH₃

monomethyl copper

cuch3

155

ZnCH₃

Zinc monomethyl

znch3

156

CH₃CH

methylmethylene

ch3ch

157

CH₂SiH₂

silaethylene

ch2sih2

158

C₂H₅^-

Ethyl anion

c2h5-

159

C₂H₅⁺

Ethyl cation

c2h5+

160

C₂H₆⁺

ethane cation

c2h6+

161

CH₃SiH₃

methyl silane

ch3sih3

162

GeH₃CH₃

methyl germane

geh3ch3

163

C₂H₇⁺

Ethane, protonated

c2h7+

164

LiN⁺

Lithium Nitride cation

lin+

165

BeN

Beryllium mononitride

ben

166

BeN^-

Beryllium mononitride anion

ben-

167

BN^-

boron nitride anion

bn-

168

AlN^-

aluminum mononitride anion

aln-

169

AlN⁺

aluminum mononitride cation

aln+

170

GaN

Gallium mononitride

gan

171

BN⁺

boron nitride cation

bn+

172

AlN

Aluminum nitride

aln

173

CN⁺

Cyano cation

cn+

174

Carbon monophosphide

175

CP^-

carbon monophosphide anion

cp-

176

CP⁺

carbon monophosphide cation

cp+

177

SiN

Silicon nitride

sin

178

SiN^-

silicon mononitride anion

sin-

179

SiN⁺

silicon mononitride cation

sin+

180

SiP^-

Silicon monophosphide anion

sip-

181

SiP⁺

Silicon monophosphide cation

sip+

182

TiN

Titanium mononitride

tin

183

N₂⁺

diatomic nitrogen cation

n2+

184

PN^-

phosphorus nitride anion

pn-

185

PN⁺

phosphorus nitride cation

pn+

186

P₂

Phosphorus diatomic

187

P₂^-

phosphorus diatomic anion

p2-

188

P₂⁺

phosphorus diatomic cation

p2+

189

AsN

Arsenic mononitride

asn

190

AsP

Arsenic monophosphide

asp

191

SbN

Antimony nitride

sbn

192

As₂

Arsenic diatomic

as2

193

HNB

hydrogen nitrogen boron

hnb

194

HNC

hydrogen isocyanide

hnc

195

HCN^-

Hydrogen cyanide anion

hcn-

196

HCP

Phosphaethyne

hcp

197

NNH

Dinitrogen monohydride

nnh

198

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

199

CNH₂

Aminomethylidyne radical

cnh2

200

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

201

H₂CN

Dihydrogen cyanide radical

h2cn

202

H₂CN⁺

hydrocyanonium cation

h2cn+

203

HCNH

methyleneazane

hcnh

204

HCNH⁺

N-protonated HCN

hcnh+

205

CH₃NH₃⁺

protonated methylamine

ch3nh3+

206

LiO^-

lithium oxide anion

lio-

207

LiO⁺

lithium oxide cation

lio+

208

NaO^-

sodium oxide anion

nao-

209

NaO⁺

sodium oxide cation

nao+

210

CuO

Copper Monoxide

cuo

211

BeO

beryllium oxide

beo

212

BeO^-

Beryllium monoxide anion

beo-

213

BeO⁺

Beryllium monoxide cation

beo+

214

BeS

beryllium sulfide

bes

215

MgO

magnesium oxide

mgo

216

MgO^-

magnesium oxide anion

mgo-

217

MgO⁺

magnesium oxide cation

mgo+

218

MgS

magnesium sulfide

mgs

219

MgS^-

magnesium sulfide anion

mgs-

220

MgS⁺

magnesium sulfide cation

mgs+

221

ZnO

zinc monoxide

zno

222

ZnS

Zinc sulfide

zns

223

BeS^-

Beryllium monosulfide anion

bes-

224

BeS⁺

Beryllium monosulfide cation

bes+

225

BO^-

boron monoxide anion

bo-

226

AlO

Aluminum monoxide

alo

227

AlO^-

Aluminum monoxide anion

alo-

228

AlO⁺

aluminum monoxide cation

alo+

229

boron sulfide

230

BS^-

boron monosulfide anion

bs-

231

BS⁺

boron monosulfide cation

bs+

232

AlS

Aluminum sulfide

als

233

AlS^-

aluminum monosulfide anion

als-

234

AlS⁺

aluminum monosulfide cation

als+

235

BO⁺

boron monoxide cation

bo+

236

carbon monosulfide

237

CS^-

carbon monosulfide anion

cs-

238

CS⁺

carbon monosulfide cation

cs+

239

SiO^-

silicon monoxide anion

sio-

240

SiO⁺

silicon monoxide cation

sio+

241

SiS^-

silicon monosulfide anion

sis-

242

SiS⁺

silicon monosulfide cation

sis+

243

CSe^-

Carbon monoselenide anion

cse-

244

CSe⁺

Carbon monoselenide cation

cse+

245

NS^-

nitrogen sulfide anion

ns-

246

NS⁺

nitrogen sulfide cation

ns+

247

PO^-

phosphorus monoxide anion

po-

248

PO⁺

phosphorus monoxide cation

po+

249

PS^-

phosphorus monosulfide anion

ps-

250

PS⁺

phosphorus monosulfide cation

ps+

251

AsO

Arsenic monoxide

aso

252

O₂⁺

diatomic oxygen cation

o2+

253

SO^-

sulfur monoxide anion

so-

254

S₂^-

sulfur diatomic anion

s2-

255

S₂⁺

sulfur diatomic cation

s2+

256

SeO^-

selenium monoxide anion

seo-

257

SeO⁺

selenium monoxide cation

seo+

258

SeS

Selenium monosulfide

ses

259

SeS^-

selenium monosulfide anion

ses-

260

SeS⁺

selenium monosulfide cation

ses+

261

TeO

Tellurium monoxide

teo

262

Se₂^-

selenium diatomic anion

se2-

263

Se₂⁺

selenium diatomic cation

se2+

264

Te₂

Tellurium diatomic

te2

265

NaOH

sodium hydroxide

naoh

266

CaOH

Calcium monohydroxide

caoh

267

HCS

Thioformyl radical

hcs

268

HCS^-

Thioformyl anion

hcs-

269

HCS⁺

Thioformyl cation

hcs+

270

HNO^-

Nitrosyl hydride anion

hno-

271

HNS

Sulfur imide

hns

272

HNS^-

Sulfur imide anion

hns-

273

HO₂^-

Hydroperoxy anion

ho2-

274

HS₂

Thiosulfeno radical

hs2

275

HOCH

hydroxycarbene

hoch

276

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

277

CH₃O

Methoxy radical

ch3o

278

NH₃O

Ammonia Oxide

nh3o

279

H₂POH

Phosphinous acid

h2poh

280

H₃PO

Phosphine oxide

h3po

281

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

282

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

283

LiCl^-

lithium chloride anion

licl-

284

LiCl⁺

lithium chloride cation

licl+

285

NaF^-

sodium fluoride anion

naf-

286

Potassium Fluoride

287

NaCl^-

sodium chloride anion

nacl-

288

NaCl⁺

sodium chloride cation

nacl+

289

KCl

Potassium Chloride

kcl

290

CuF

Copper monofluoride

cuf

291

LiBr^-

lithium bromide anion

libr-

292

LiBr⁺

lithium bromide cation

libr+

293

CuCl

Copper monochloride

cucl

294

NaBr

Sodium Bromide

nabr

295

NaBr^-

sodium bromide anion

nabr-

296

NaBr⁺

sodium bromide cation

nabr+

297

KBr

Potassium Bromide

kbr

298

LiI

Lithium Iodide

lii

299

NaI

Sodium Iodide

nai

300

Potassium Iodide

301

LiF^-

lithium fluoride anion

lif-

302

BeF

Beryllium monofluoride

bef

303

BeF^-

Beryllium monofluoride anion

bef-

304

BeF⁺

Beryllium monofluoride cation

bef+

305

BeCl

beryllium monochloride

becl

306

MgF

Magnesium monofluoride

mgf

307

MgF^-

magnesium fluoride anion

mgf-

308

CaF

Calcium monofluoride

caf

309

MgCl

magnesium monochloride

mgcl

310

MgCl^-

magnesium monochloride anion

mgcl-

311

MgCl⁺

magnesium monochloride cation

mgcl+

312

CaCl

calcium monochloride

cacl

313

ZnF^-

Zinc monofluoride anion

znf-

314

ZnF⁺

Zinc monofluoride cation

znf+

315

ZnCl

Zinc monochloride

zncl

316

BeCl^-

beryllium monochloride anion

becl-

317

BeCl⁺

beryllium monochloride cation

becl+

318

BF^-

Boron monofluoride anion

bf-

319

BF⁺

Boron monofluoride cation

bf+

320

AlF^-

Aluminum monofluoride anion

alf-

321

AlF⁺

Aluminum monofluoride cation

alf+

322

BCl

boron monochloride

bcl

323

BCl^-

boron monochloride anion

bcl-

324

BCl⁺

boron monochloride cation

bcl+

325

AlCl

Aluminum monochloride

alcl

326

AlCl^-

aluminum monochloride anion

alcl-

327

AlCl⁺

aluminum monochloride cation

alcl+

328

BBr

Boron monobromide

bbr

329

AlI

Aluminum monoiodide

ali

330

CF^-

carbon monofluoride anion

cf-

331

CF⁺

carbon monofluoride cation

cf+

332

CCl

carbon monochloride

ccl

333

CCl^-

carbon monochloride anion

ccl-

334

CCl⁺

carbon monochloride cation

ccl+

335

SiF^-

silicon monofluoride anion

sif-

336

SiCl^-

silicon monochloride anion

sicl-

337

SiCl⁺

silicon monochloride cation

sicl+

338

nitrogen fluoride

339

NF^-

nitrogen monofluorine anion

nf-

340

NF⁺

nitrogen monofluoirde cation

nf+

341

NCl^-

nitrogen monochloride anion

ncl-

342

NCl⁺

nitrogen monochloride cation

ncl+

343

phosphorus monofluoride

344

PF^-

phosphorus monofluoride anion

pf-

345

PF⁺

phosphorus monofluoride cation

pf+

346

PCl

phosphorus chloride

pcl

347

PCl^-

phosphorus monochloride anion

pcl-

348

PCl⁺

phosphorus monochloride cation

pcl+

349

NBr

nitrogen monobromide

nbr

350

SbF

Antimony monofluoride

sbf

351

SbCl

Antimony monochloride

sbcl

352

FO^-

flourine oxide anion

fo-

353

FO⁺

fluorine monoxide cation

fo+

354

ClO^-

chlorine monoxide anion

clo-

355

SF^-

sulfur monofluoride anion

sf-

356

SCl^-

sulfur monochloride anion

scl-

357

BrO^-

Bromine monoxide anion

bro-

358

Iodine monoxide

359

ClF^-

clorine monofluoride anion

clf-

360

Cl₂^-

chlorine diatomic anion

cl2-

361

BrF^-

bromine fluoride anion

brf-

362

BrF⁺

bromine fluoride cation

brf+

363

BrCl^-

bromine chloride anion

brcl-

364

BrCl⁺

bromine chloride cation

brcl+

365

Iodine monofluoride

366

ICl

Iodine monochloride

icl

367

IBr

Iodine monobromide

ibr

368

I₂

Iodine diatomic

369

I₂⁺

Iodine diatomic cation

i2+

370

HCCl

Chloromethylene

hccl

371

CHBr

bromomethylene

chbr

372

HOBr⁺

Hypobromous acid cation

hobr+

373

HOI

Hypoiodous acid

hoi

374

FHF

Hydrogen difluoride

fhf

375

FHF^-

Hydrogen difluoride anion

fhf-

376

NH₂F

monofluoroamine

nh2f

377

H₂F₂

Hydrogen fluoride dimer

h2f2

378

CD₃F

methylfluoride-d3

cd3f

379

CD₃Cl

methyl chloride d3

cd3cl

380

CH₃I

methyl iodide

ch3i

381

SiH₃I

Silyl Iodide

sih3i

382

Ne₂

Neon diatomic

ne2

383

C₃⁺

carbon trimer cation

c3+

384

C₃H₃^-

Propargyl anion

c3h3-

385

C₃H₃⁺

cyclopropenyl cation

cpr+

386

C₃H₃⁺

Propargyl cation

c3h3+

387

C₃H₅⁺

Allyl cation

allyl+

388

CH₃CHCH

1-propenyl radical

ch3chch

389

Zn(CH₃)₂

dimethyl zinc

dmz

390

SiH₂(CH₃)₂

dimethylsilane

dms

391

CuCN

Copper cyanide

cucn

392

CN₂

3H-Diazirin-3-ylidene

cn2

393

NCN

Cyanoimidogen

ncn

394

N₃^-

azide anion

n3-

395

HCNN

diazomethyl radical

hcnn

396

CH₂N₂

diazirine

ch2n2

397

CH₃CN⁺

Acetonitrile cation

ch3cn+

398

CH₃NC

methyl isocyanide

ch3nc

399

CH₃CHN

methylmethaniminyl radical

ch3chn

400

CH₂CHNH₂

aminoethene

401

CH₂NCH₃

N-methylmethanimine

nmm

402

CH₃CHNH

ethanimine

403

NH₂BHNH₂

diaminoborane

nh2bhnh2

404

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

405

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

406

Li₂O⁺

dilithium oxide cation

li2o+

407

CNO^-

fulminate

cno-

408

NCO^-

cyanate

nco-

409

SCN

thiocyanato radical

scn

410

SCN^-

thiocyanide anion

scn-

411

BO₂

Boron dioxide

bo2

412

BO₂^-

Boron dioxide anion

bo2-

413

BO₂⁺

Boron dioxide cation

bo2+

414

N₂O⁺

Nitrous oxide cation

n2o+

415

NNS

Nitrogen sulfide

nns

416

PPO

Phosphorus oxide phosphide

ppo

417

CO₂^-

Carbon dioxide anion

co2-

418

CO₂⁺

Carbon dioxide cation

co2+

419

OCS⁺

Carbonyl sulfide cation

cos+

420

SiO₂

silicon dioxide

sio2

421

CS₂^-

Carbon disulfide anion

cs2-

422

CS₂⁺

Carbon disulfide cation

cs2+

423

GeS₂

Germanium disulfide

ges2

424

SCTe

Carbon sulfide Telluride

scte

425

NO₂^-

Nitrogen dioxide anion

no2-

426

PO₂^-

Phosphorus dioxide anion

po2-

427

PO₂⁺

Phosphorus dioxide cation

po2+

428

AsO₂

Aresenic dioxide

aso2

429

O₃^-

Ozone anion

o3-

430

O₃⁺

Ozone cation

o3+

431

SO₂^-

Sulfur dioxide anion

so2-

432

SO₂⁺

Sulfur dioxide cation

so2+

433

S₃^-

Sulfur trimer anion

s3-

434

TeO₂

Tellurium Dioxide

teo2

435

CS₂H⁺

Carbon disulfide, protonated

cs2h+

436

HCO₂^-

formate anion

hco2-

437

HNNO

nitrosoazane

hnno

438

HCOO

formate neutral radical

hcoo

439

HOCO⁺

Hydrocarboxyl cation

hoco+

440

HNO₂⁺

nitrous acid cation

hno2+

441

CH₂CO⁺

Ketene cation

ch2co+

442

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

443

H₂O₃

Hydrogen trioxide

h2o3

444

NaOCH₃

Sodium methoxide

naoch3

445

CH₂CHO

Vinyloxy radical

ch2cho

446

CH₃CO^-

Acetyl anion

ch3co-

447

CH₃CO⁺

acetyl cation

ch3co+

448

CH₂OOH

CH2OOH radical

ch2ooh

449

CH₃OO^-

methylperoxy anion

ch3oo-

450

CH₃OO⁺

methylperoxy cation

ch3oo+

451

H₂CONH₂⁺

protonated formamide

h2conh2+

452

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

453

CH₂(OH)₂

methanediol

ch2o2h2

454

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

455

CH₃OCH₂

methoxymethyl radical

ch3och2

456

ZnF₂

Zinc difluoride

znf2

457

FCN

Cyanogen fluoride

fcn

458

ClCN

chlorocyanogen

clcn

459

ICN

Cyanogen iodide

icn

460

BeF₂

Beryllium fluoride

bef2

461

MgF₂

Magnesium fluoride

mgf2

462

BeCl₂

Beryllium chloride

becl2

463

MgCl₂

Magnesium dichloride

mgcl2

464

CaCl₂

Calcium Chloride

cacl2

465

ZnCl₂

Zinc dichloride

zncl2

466

CaF₂

Calcium difluoride

caf2

467

BrNO

Nitrosyl bromide

brno

468

INO

Nitrosyl iodide

ino

469

CF₂^-

Difluoromethylene anion

cf2-

470

CF₂⁺

Difluoromethylene cation

cf2+

471

CCl₂^-

dichloromethylene anion

ccl2-

472

CCl₂⁺

dichloromethylene cation

ccl2+

473

GeF₂

Germanium difluoride

gef2

474

ClOO⁺

chloroperoxy cation

cloo+

475

OClO⁺

Chlorine dioxide cation

oclo+

476

NF₂⁺

Difluoroamino cation

nf2+

477

SF₂^-

sulfur difluoride anion

sf2-

478

SF₂⁺

sulfur difluoride cation

sf2+

479

BrOCl

Bromine hypochlorite

brocl

480

BrOBr

Bromine oxide

brobr

481

F₃^-

trifluoride anion

f3-

482

Cl₃^-

trichloride anion

cl3-

483

I₃^-

triiodide

i3-

484

HCCF⁺

fluoroacetylene cation

hccf+

485

HFCO

formyl fluoride

hfco

486

COHCl

Formyl chloride

cohcl

487

COHBr

Formyl bromide

cohbr

488

HOClO

Chlorous acid

hoclo

489

CH₂FI

fluoroiodomethane

ch2fi

490

CH₂ClI

chloroiodomethane

ch2cli

491

CH₂BrI

bromoiodomethane

ch2bri

492

CH₂I₂

Diiodomethane

ch2i2

493

CH₂CHF⁺

fluoroethene cation

ch2chf+

494

C₂H₃I

Vinyl iodide

c2h3i

495

CH₃OCl

methyl hypochlorite

ch3ocl

496

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

497

C₂H₅I

Ethyl iodide

c2h5i

498

KrF₂

Krypton difluoride

krf2

499

XeF₂

Xenon difluoride

xef2

500

C₄⁺

Carbon tetramer cation

c4+

501

C₄H₄

cyclobutadiene

cbd

502

CH₃CHCHCH₂

methylallyl radical

c4h7

503

B(CH₃)₃

trimethylborane

bme3

504

Al(CH₃)₃

trimethyl aluminum

tma

505

SiH(CH₃)₃

trimethylsilane

trimsi

506

C₂N₂⁺

Cyanogen cation

c2n2+

507

P₄

Phosphorus tetramer

508

HCCCN

Cyanoacetylene

hcccn

509

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

510

CH₅N₃

Guanidine

guanidine

511

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

512

CH₆N₃⁺

guanidinium

ch6n3+

513

C₃H₇N

Azetidine

azet

514

CH₃NHNHCH₃

dimethyl hydrazine

dmh

515

As(CH₃)₃

trimethyl arsine

tmas

516

Li₂O₂

dilithium dioxide

li2o2

517

B₂O₂

Diboron dioxide

b2o2

518

CO₃

Carbon trioxide

co3

519

CO₃^--

carbonate

co3--

520

NO₃⁺

nitrogen trioxide cation

no3+

521

SO₃^-

Sulfur trioxide anion

so3-

522

SO₃⁺

Sulfur trioxide cation

so3+

523

SeO₃

selenium trioxide

seo3

524

TeO₃

Tellurium trioxide

teo3

525

HCO₃^-

bicarbonate anion

hco3-

526

HSO₃

Hydroxysulfonyl radical

hso3

527

C₂H₂CO

cyclopropenone

c2h2co

528

HCCCHO

2-propynal

hcccho

529

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

530

H₂CO₃

Carbonic acid

h2co3

531

H₂CS₃

thiocarbonic acid

h2cs3

532

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

533

CH₃COO^-

acetate anion

ch3coo-

534

H₃BO₃

Boric acid

h3bo3

535

H₃CO₃⁺

carbonic acid, protonated

h3co3+

536

NH₂CONH₂⁺

Urea cation

urea+

537

C₂H₄O₂

1,3-dioxetane

c2h4o2

538

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

539

C₂H₅OO

ethylperoxy radical

c2h5oo

540

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

541

CH₃COCH₃^-

acetone anion

ch3coch3-

542

CH₃CSCH₃

Thioacetone

ch3csch3

543

CH₃OOCH₃

dimethylperoxide

dmp

544

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

545

HOCH₂CH₂NH₂

monoethanolamine

mea

546

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

547

Na₂F₂

Sodium Fluoride Dimer

na2f2

548

C₂F₂

difluoroacetylene

c2f2

549

C₂Cl₂

dichloroacetylene

c2cl2

550

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

551

BrONO

Bromine nitrite

brono

552

COFCl

Carbonic chloride fluoride

cofcl

553

Cl₂CS

Thiophosgene

cl2cs

554

COBr₂

Carbonic dibromide

cobr2

555

BF₃^-

Borane, trifluoro- anion

bf3-

556

AlBr₃

Aluminum Bromide

albr3

557

ClO₃

Chlorine trioxide

clo3

558

ClO₃^-

chlorate anion

clo3-

559

BrO₃^-

Bromate anion

bro3-

560

CF₃

Trifluoromethyl radical

cf3

561

CCl₃

Trichloromethyl radical

ccl3

562

CCl₃^-

Trichloromethyl anion

ccl3-

563

CCl₃⁺

Trichloromethyl cation

ccl3+

564

SiCl₃

trichlorosilyl radical

sicl3

565

SiCl₃⁺

trichlorosilyl cation

sicl3+

566

FOOF

Perfluoroperoxide

foof

567

F₂SO

Thionyl Fluoride

f2so

568

FSSF

Difluorodisulfane

fssf

569

S₂F₂

Thio-thionyl fluoride

s2f2

570

SeOCl₂

selenium oxychloride

seocl2

571

NF₃^-

Nitrogen trifluoride anion

nf3-

572

NF₃⁺

Nitrogen trifluoride cation

nf3+

573

AsF₃

Arsenic trifluoride

asf3

574

SbF₃

Antimony Trifluoride

sbf3

575

SbCl₃

Antimony Trichloride

sbcl3

576

PBr₃

Phosphorus tribromide

pbr3

577

AsBr₃

Arsenic tribromide

asbr3

578

NI₃

Nitrogen triiodide

ni3

579

PI₃

Phosphorus triiodide

pi3

580

SF₃

Sulfur trifluoride

sf3

581

IF₃

iodone trifluoride

if3

582

CDCl₃

trichloromethane-d

cdcl3

583

CHF₂I

difluoroiodomethane

chf2i

584

CHFClI

fluorochloroiodomethane

chfcli

585

CHCl₂I

dichloroiodomethane

chcl2i

586

CHClBr₂

Methane, dibromochloro-

chclbr2

587

CHI₃

Iodoform

chi3

588

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

589

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

590

CH₂ClCHO

chloroacetaldehyde

ch2clcho

591

CH₂CFCH₃

2-fluoropropene

2fpro

592

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

593

CH₃CH₂CH₂Br

n-propyl bromide

prbr

594

CH₃CHBrCH₃

i-propyl bromide

iprbr

595

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

596

C₅H₅

cyclopentadienyl radical

c5h5

597

C₅H₅^-

cylopentadienyl anion

c5h5-

598

C₅H₇

1,3-pentadienyl radical

pdyl

599

C₅H₇

cyclopentenyl radical

cpyl

600

C₅H₈

1-pentyne

a1pentyne

601

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

602

C₅H₁₀

1-Butene, 2-methyl-

c563462

603

C₅H₁₀

Cyclopentane

c287923

604

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

605

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

606

Si(CH₃)₄

tetramethylsilane

tms

607

C₃H₃N₂

imidazolyl radical

608

C₃H₃N₂^-

imidizolyl anion

im-

609

C₂H₃N₃

1H-1,2,4-Triazole

c288880

610

C₄H₄N

pyrrolide radical

c4h4n

611

C₄H₄N^-

pyrrolide anion

c4h4n-

612

C₄H₅N

2H-pyrrole

pyrrole2

613

C₄H₅N

3H-pyrrole

pyrrole3

614

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

615

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

616

C₃O₂⁺

Carbon suboxide cation

c3o2+

617

CaCO₃

Calcium Carbonate

caco3

618

ONONO

Nitrosyl nitrite

onono

619

PO₄^---

phosphate

po4---

620

SO₄^--

sulfate

so4--

621

HOONO₂

peroxy nitric acid

hoono2

622

HSO₄^-

bisulfate anion

hso4-

623

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

624

C₃H₂O₂

Propiolic acid

c3h2o2

625

CHOCOOH

oxo acetic acid

oaa

626

H₂SeO₄

Selenic acid

h2seo4

627

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

628

H₃PO₄

Phosphoric Acid

h3po4

629

C₄H₄O⁺

Furan cation

furan+

630

C₃H₄O₂

Methyl glyoxal

megly

631

C₃H₄O₂

propanedial

632

C₃H₄O₂

propenalol

633

HOCHCCHOH

allenediol

aldiol

634

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

635

C₂H₄O₃

trioxolane124

triox

636

HOCH₂COOH

Hydroxyacetic acid

hac

637

C₄H₆O

cis-2-butenal

butenal2c

638

C₄H₆O

Furan, 2,3-dihydro-

furan23h

639

C₄H₆O

Furan, 2,5-dihydro-

furan25h

640

CH₃CH₂COOH

Propanoic Acid

propanoic

641

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

642

C₃H₇NO

dimethylformamide

dmf

643

C₄H₈O

Furan, tetrahydro-

thf

644

C₄H₁₀O⁺

1-Butanol cation

butanol1+

645

FNO₃

Fluorine nitrate

fno3

646

ClONO₂

Chlorine nitrate

clono2

647

TiCl₄

Titanium tetrachloride

ticl4

648

ClO₄^-

perchlorate anion

clo4-

649

BF₄^-

tetrafluoroboron anion

bf4-

650

SO₂F₂

Sulfuryl fluoride

so2f2

651

CF₄

Carbon tetrafluoride

cf4

652

SiF₄

Silicon tetrafluoride

sif4

653

CCl₄⁺

Carbon tetrachloride cation

ccl4+

654

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

655

SiCl₄

Silane, tetrachloro-

sicl4

656

CF₃I

trifluoroiodomethane

cf3i

657

CBrCl₃

Methane, bromotrichloro-

cbrcl3

658

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

659

GeCl₄

Germanium Tetrachloride

gecl4

660

CCl₃I

trichloroiodomethane

ccl3i

661

CFClBrI

fluorochlorobromoiodomethane

cfclbri

662

CF₂I₂

difluorodiiodomethane

cf2i2

663

CCl₂I₂

dichlorodiiodomethane

ccl2i2

664

CBr₃I

tribromoiododmethane

cbr3i

665

CI₄

tetraiodomethane

ci4

666

SiI₄

silicon tetraiodide

sii4

667

C₂HF₃

Trifluoroethylene

c2hf3

668

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

669

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

670

HClO₄

perchloric acid

hclo4

671

CF₃OH

trifluoromethanol

cf3oh

672

CHClCCHCl

1,3-dichloroallene

chclcchcl

673

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

674

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

675

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

676

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

677

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

678

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

679

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

680

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

681

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

682

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

683

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

684

C₄H₉F

1-fluorobutane

butaf1

685

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

686

XeF₄

Xenon tetrafluoride

xef4

687

C₆H₄

Benzyne

benzyne

688

C₆H₅^-

phenyl anion

phenyl-

689

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

690

C₆H₆

Trimethylenecycopropane

tmcp

691

C₆H₆⁺

Benzene cation

c6h6+

692

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

693

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

694

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

695

C₆H₁₂

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

dmcb12t

696

C₆H₁₂

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

dmcb13t

697

C₆H₁₂

(E)-2-Hexene

e2hexene

698

C₆H₁₂

(E)-hex-3-ene

e3hexene

699

C₆H₁₂

(Z)-hex-2-ene

z2hexene

700

C₆H₁₂

(Z)-hex-3-ene

z3hexene

701

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

702

C₆H₁₂

3-methylenepentane

c760214

703

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

704

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

705

C₄N₂

2-Butynedinitrile

c4n2

706

C₂H₂N₄

sym-tetrazine

ttz

707

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

708

C₅H₅N

E-2,4-pentadienenitrile

bdcn

709

B₃N₃H₆

borazine

710

C₅H₇N

Cyclobutanecarbonitrile

c4426113

711

Li₂CO₃

Lithium Carbonate

li2co3

712

Na₂CO₃

Sodium Carbonate

na2co3

713

C₂O₄^--

oxalate anion

c2o4

714

C₄H₄O₂

2(5H)-Furanone

furanone

715

C₂H₄CO₃

Ethylene carbonate

etco3

716

C₅H₆O

2-methylfuran

furan2m

717

C₅H₆O

3-Methylfuran

furan3m

718

C₄H₆O₂

2,3-Butanedione

c431038

719

C₄H₆O₂

Crotonic Acid

crot

720

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

721

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

722

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

723

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

724

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

725

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

726

NH₂COOC₂H₅

Urethane

urethane

727

C₄H₉NO

Propanamide, 2-methyl-

c563837

728

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

729

C₅H₁₀O

2-Pentanone

mpk

730

C₅H₁₀O

Pentanal

pal

731

C₅H₁₂O

3-Pentanol

pentan3ol

732

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

733

CF₃CN

Acetonitrile, trifluoro-

cf3cn

734

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

735

B₂F₄

Diboron tetrafluoride

b2f4

736

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

737

C₂FCl₃

fluorotrichloroethene

c2fcl3

738

AsF₅

Arsenic pentafluoride

asf5

739

SF₅

Sulfur pentafluoride

sf5

740

SbCl₅

Antimony pentachloride

sbcl5

741

BrF₅

bromine pentafluoride

brf5

742

ClF₅

chlorinepentafluoride

clf5

743

IF₅

pentafluoroiodine

if5

744

CF₃CHO

trifluoroacetaldehyde

cf3cho

745

CCl₃CHO

trichloroacetaldehyde

ccl3cho

746

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

747

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

748

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

749

CF₃COOH

trifluoroacetic acid

cf3cooh

750

C₄H₈Cl₂

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

c2211678

751

C₇H₈

cycloheptatriene

cht

752

C₇H₈

Norbornadiene

norbor

753

C₇H₈

Quadricyclane

qucy

754

C₇H₁₂

Norbornane

nor

755

C₇H₁₄

cycloheptane

c7h14

756

C₇H₁₆

2-methylhexane

2mhex

757

C₇H₁₆

3-methylhexane

hex3m

758

C₆H₇N

2-Methylpyridine

759

C₆H₁₃N

2-Methylpiperidine

pip2m

760

C₆H₁₃N

cyclohexanamine

cham

761

C₆H₁₅N

triethylamine

tea

762

N₂O₅

Dinitrogen pentoxide

n2o5

763

C₄H₂O₃

Maleic Anhydride

malan

764

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

765

C₆H₅O

phenoxy radical

phenoxy

766

C₆H₆O

2,4-Cyclohexadienone

c24599573

767

C₆H₅SH

Benzenethiol

phsh

768

HO₂CCHNH₂CH₂OH

Serine

serine

769

C₄H₈O₂S

Sulfolane

sulfolane

770

CH(C₂H₃)₃

trivinyl methane

tvm

771

C₆H₁₂O

hexanal

c6h12o

772

C₃H₇OC₃H₇

di-n-propyl ether

propr

773

CF₃COCl

trifluoroacetyl chloride

cf3cocl

774

SF₅Cl

sulfur chloropentafluoride

sf5cl

775

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

776

CF₃CHCl₂

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

cf3chcl2

777

CHCl₂CClF₂

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

chcl2cclf2

778

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

779

C₆H₅F

Fluorobenzene

bzf

780

C₆H₅Cl

chlorobenzene

bzcl

781

C₆H₅Br

bromobenzene

bzbr

782

C₈H₆

Calicene

calicene

783

C₈H₆

benzocyclobutadiene

bcbd

784

C₈H₆

Pentalene

pentalene

785

C₆H₅CHCH₂

Styrene

styrene

786

C₈H₈

cyclooctatetraene

cot

787

C₆H₅CH₂CH₃

Ethylbenzene

etbz

788

CH₃C₆H₄CH₃

meta-xylene

mxylene

789

CH₃C₆H₄CH₃

paraxylene

pxylene

790

C₈H₁₆

cyclooctane

cyclooct

791

C₈H₁₈

Octane

c8h18

792

C₆H₅CN

phenyl cyanide

phcn

793

C₆H₁₂N₂

Triethylenediamine

ted

794

C₄O₄^--

squarate dianion

c4o4--

795

C₆H₄O₂

parabenzoquinone

pbq

796

C₄H₄N₂O₂

Uracil

uracil

797

C₆H₅OCH₃

Anisole

anisole

798

C₆H₁₂O₂

Methyl pivalate

c598981

799

C₆H₁₂O₂

Hexanoic acid

hexa

800

C₄F₄

tetrafluorcyclobutadiene

c4f4

801

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

802

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

803

CF₂ClCF₂Cl

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

cf2clcf2cl

804

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

805

CF₂ClCFCl₂

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

cf2clcfcl2

806

CF₃CCl₃

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

cf3ccl3

807

IF₇

Iodine heptafluoride

if7

808

C₆H₄F₂

metadifluorobenzene

mdfb

809

C₆H₄F₂

orthodifluorobenzene

odfb

810

C₉H₈

Indene

indene

811

C₉H₈

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

snt

812

C₉H₁₂

n-propyl benzene

prbz

813

C(CN)₄

tetracyanomethane

c5n4

814

C₅H₄N₄

purine

815

C₈H₇N

Indole

indole

816

CH₃COC₆H₅

acetophenone

acph

817

C₃Cl₃N₃

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

c3cl3n3

818

C₆H₃F₃

Benzene trifluoride 123

bzf3a

819

C₁₀H₁₆

adamantane

820

C₆N₄

Tetracyanoethylene

tcne

821

C₆N₄^-

tetracyanoethylene anion

tcne-

822

C₄F₆

perfluorobutadiene

c4f6

823

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

824

C₃F₈

perfluoropropane

c3f8

825

Fe(CO)₅

Iron pentacarbonyl

ipc

826

Fe(C₅H₅)₂

ferrocene

fecp2

827

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

828

C₁₂H₈

Acenaphthylene

acenaph

829

C₁₂H₁₀

biphenyl

830

C₁₂H₁₀

Heptalene

heptalene

831

C₆F₆

hexafluorobenzene

c6f6

832

C₁₄H₁₀

Anthracene

anth

833

C₁₄H₁₀

Phenanthrene

phenanthrene

834

C₁₂H₁₀N₂

azobenzene

835

C₁₆H₁₀

Pyrene

pyrene

836

C₁₈H₁₂

Tetracene

tetracene

837

C₂₄H₁₂

Coronene

coronene

	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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