CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /aug-cc-pVDZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	NaH	sodium hydride	¹Σ	C_∞v
14	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	TiH	Titanium monohydride	⁴Φ	C_∞v
17	ZnH⁺	Zinc, protonated
18	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	Al	Aluminum atom	²P	K_h
22	Al^-	Aluminum atom anion	³P	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₂^-	boron dihydride anion	¹A₁	C_2v
36	BH₃	boron trihydride	¹A₁^'	D_3h
37	BH₃⁺	boron trihydride cation	²B₂	C_2v
38	BH₃⁺	boron trihydride cation		C_2v
39	AlH₃	aluminum trihydride	¹A₁^'	D_3h
40	AlH₃^-	aluminum trihydride anion		C_3v
41	ScH₃	Scandium trihydride	¹A₁^'	D_3h
42	ScH₃	Scandium trihydride	¹A₁	C_3v
43	GaH₃	Gallium trihydride	¹A₁^'	D_3h
44	BH₄	borohydride	²B₂	C_2v
45	BH₄^-	borohydride anion	¹A₁	T_d
46	C	Carbon atom	³P₀	K_h
47	C^-	Carbon atom anion	²D	K_h
48	Si^-	Silicon atom anion	⁴S	K_h
49	Ge	Germanium atom	³P	K_h
50	Ge^-	Germanium anion	⁴S	K_h
51	Ge⁺	Germanium cation	²P	K_h
52	CH	Methylidyne	²Π_1/2	C_∞v
53	SiH	Silylidyne	²Π	C_∞v
54	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
55	GeH	germylidene	²Π	C_∞v
56	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
57	CH₂	Methylene	³B₁	C_2v
58	CH₂	Methylene	³Σ_G	D_∞h
59	CH₂	Methylene	¹A₁	C_2v
60	CH₂^-	methylene anion	²B₁	C_2v
61	CH₂⁺	methylene cation	²A₁	C_2v
62	CH₂⁺	methylene cation	²Π	D_∞h
63	SiH₂	silicon dihydride	¹A₁	C_2v
64	SiH₂	silicon dihydride	³B₁	C_2v
65	GeH₂	germylene	¹A₁	C_2v
66	CH₃	Methyl radical	²A₁	D_3h
67	CH₃^-	methyl anion	¹A₁	C_3v
68	CH₃⁺	methyl cation	¹A₁^'	D_3h
69	SiH₃	Silyl radical	²A₁	C_3v
70	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
71	GeH₃	Germyl radical	²A₁	C_3v
72	GeH₃⁺	germyl cation	¹A₁^'	D_3h
73	CH₄	Methane	¹A₁	T_d
74	CH₄^-	Methane anion	²A₁	T_d
75	SiH₂D₂	silane-d2
76	SiH₄	Silane	¹A₁	T_d
77	GeH₄	Germane	¹A₁	T_d
78	SiH₅⁺	Silane, protonated
79	N	Nitrogen atom	⁴S	K_h
80	P	Phosphorus atom	⁴S	K_h
81	V	Vanadium atom	⁴F	K_h
82	V⁺	Vanadium atom cation	⁵D	K_h
83	As	Arsenic atomic	⁴S	K_h
84	As^-	Arsenic anion	³P	K_h
85	As⁺	Arsenic cation	³P	K_h
86	PH	phosphorus monohydride	³Σ^-	C_∞v
87	AsH	Arsenic monohydride	³Σ	C_∞v
88	NH₂	Amino radical	²B₁	C_2v
89	NH₂⁺	Amino cation	³B₁	C_2v
90	NH₂⁺	Amino cation	¹A₁	C_2v
91	NH₃	Ammonia	¹A₁	C_3v
92	NH₃^-	Ammonia anion	²A₁	C_3v
93	NH₃⁺	ammonia cation	²A₂^"	D_3h
94	PH₃	Phosphine	¹A₁	C_3v
95	PH₃⁺	Phosphine cation	²A₁	C_3v
96	AsH₃	Arsine	¹A₁	C_3v
97	AsH₃⁺	Arsine cation	²A₁	C_3v
98	AsH₄⁺	Arsonium
99	NH₄	Ammonium radical
100	NH₄⁺	ammonium cation	¹A₁	T_d
101	PH₄	Phosphoranyl radical
102	PH₄⁺	phosphonium cation
103	O	Oxygen atom	³S	K_h
104	S	Sulfur atom	³P	K_h
105	S	Sulfur atom
106	S^-	Sulfur atom anion	²P	K_h
107	S⁺	Sulfur atom cation	⁴S	K_h
108	Se	Selenium atom	³P	K_h
109	Se^-	Selenium atom anion	²P	K_h
110	Se⁺	Selenium atom cation	⁴S	K_h
111	OH	Hydroxyl radical	²Π	C_∞v
112	OH^-	hydroxide anion	¹Σ	C_∞v
113	OH⁺	hydoxyl cation	³Σ	C_∞v
114	HS	Mercapto radical	²Π	C_∞v
115	HS^-	mercapto anion	¹Σ	C_∞v
116	HS⁺	sulfur monohydride cation	³Σ	C_∞v
117	CrH	Chromium hydride	⁶Σ	C_∞v
118	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
119	HSe	Selenium monohydride	²Π	C_∞v
120	HSe^-	selenium monohydride anion	¹Σ	C_∞v
121	HSe⁺	selenium monohydride cation	³Σ	C_∞v
122	H₂O	Water	¹A₁	C_2v
123	H₂O^-	water anion	²A₁	C_2v
124	H₂O^-	water anion	²A^'	C_s
125	H₂O⁺	water cation	²B₁	C_2v
126	HDO	Water-d1	¹A₁	C_2v
127	H₂S	Hydrogen sulfide	¹A₁	C_2v
128	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
129	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
130	H₂Se	Hydrogen selenide	¹A₁	C_2v
131	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
132	H₃O⁺	hydronium cation	¹A₁	C_3v
133	H₃S⁺	Sulfonium cation	¹A₁	C_3v
134	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
135	F	Fluorine atom	²P	K_h
136	F^-	Fluorine atom anion	¹S	K_h
137	F⁺	Fluorine atom cation	³S	K_h
138	F⁺	Fluorine atom cation	¹D	K_h
139	Cl	Chlorine atom	²P	K_h
140	Cl^-	Chlorine atom anion	¹S	K_h
141	Cl⁺	Chlorine atom cation	³P	K_h
142	Cl⁺	Chlorine atom cation	¹D	K_h
143	Br	Bromine atom	²P	K_h
144	Br^-	Bromine atom anion	¹S	K_h
145	Br⁺	Bromine atom cation	³P	K_h
146	HF	Hydrogen fluoride	¹Σ	C_∞v
147	HF^-	hydrogen fluoride anion	²Σ	C_∞v
148	HF⁺	hydrogen fluoride cation	²Π	C_∞v
149	HCl	Hydrogen chloride	¹Σ	C_∞v
150	HCl^-	hydrogen chloride anion	²Σ	C_∞v
151	HCl⁺	hydrogen chloride cation	²Π	C_∞v
152	HBr	hydrogen bromide	¹Σ	C_∞v
153	HBr^-	hydrogen bromide anion	²Σ	C_∞v
154	HBr⁺	hydrogen bromide cation	²Π	C_∞v
155	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
156	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
157	Ne	Neon atom	¹S	K_h
158	Ne	Neon atom
159	Kr	Krypton atom	¹S	K_h
160	Kr⁺	Krypton cation	²P	K_h
161	HeLi⁺	Helium Lithium cation
162	NeH	neon hydrogen	²Σ	C_∞v
163	ArH⁺	Argon hydride cation	¹Σ	C_∞v
164	KrH⁺	Protonated Krypton	¹Σ	C_∞v
165	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
166	NaLi	lithium sodium	¹Σ	C_∞v
167	Na₂	Sodium diatomic	¹Σ_g	D_∞h
168	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
169	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
170	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
171	Be₂	Beryllium diatomic	³Π_g	D_∞h
172	BeMg	Beryllium Magnesium	¹Σ	C_∞v
173	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
174	LiB	Lithium boride	³Π	C_∞v
175	LiAl	Lithium Aluminum
176	NaAl	Sodium aluminum	¹Σ	C_∞v
177	BeB	Beryllium monoboride	²Π	C_∞v
178	B₂	Boron diatomic	³Σ_g	D_∞h
179	B₂	Boron diatomic	¹Σ_g	D_∞h
180	B₂	Boron diatomic	⁵Σ_u	D_∞h
181	B₂⁺	Boron diatomic cation	²Π	D_∞h
182	BAl	Boron Aluminum	³Σ	C_∞v
183	BGa	Boron Gallium	³Σ	C_∞v
184	AlGa	Aluminum Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	¹Σ	C_∞v
186	Ga₂	Gallium diatomic	³P_iu
187	HBBH	Diborane(2)	³Σ_G	D_∞h
188	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
189	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
190	B₂H₆	Diborane	¹A_g	D_2h
191	B₂H₆⁺	Diborane cation
192	Ga₂H₆	digallane	¹A_G	D_2h
193	BeC	Beryllium Carbide	³Σ^-	C_∞v
194	BeC	Beryllium Carbide
195	AlC	Aluminum carbide	⁴Σ	C_∞v
196	BSi	Boron silicide	⁴Σ	C_∞v
197	BSi	Boron silicide	²Σ	C_∞v
198	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
199	C₂	Carbon diatomic	³Σ_g^-
200	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
201	SiC	silicon monocarbide	³Σ	C_∞v
202	SiC	silicon monocarbide	¹Σ	C_∞v
203	GeC	Germanium monocarbide	¹Σ	C_∞v
204	SiGe	Silicon Germanium
205	C₂H	Ethynyl radical	²Σ	C_∞v
206	C₂H^-	Ethynyl anion	¹Σ	C_∞v
207	C₂H₂	Acetylene	¹Σ_g	D_∞h
208	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
209	C₂H₂⁺	acetylene cation
210	H₂CC^-	vinylidene anion
211	HCCH^-	acetylene anion
212	HCCH^-	acetylene anion
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	CH₃Li	methyl lithium	¹A₁	C_3v
218	CH₂BH	methyleneborane	¹A₁	C_2v
219	C₂H₃	vinyl	²A^'	C_s
220	C₂H₃^-	vinyl anion	¹A^'	C_s
221	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
222	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
223	C₂H₄	Ethylene	¹A_g	D_2h
224	C₂H₄^-	Ethylene anion	²A_g	C_2h
225	C₂H₄⁺	Ethylene cation	²B₃	D₂
226	Si₂H₄	Disilene
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	CH₃BH₂	methylborane	¹A^'	C_s
230	C₂H₅	Ethyl radical	²A^'	C_s
231	C₂H₆	Ethane	¹A_1g	D_3d
232	Si₂H₆	disilane	¹E_u	D_3d
233	LiN	Lithium Nitride	³Σ	C_∞v
234	LiP	Lithium monophosphide
235	LiP	Lithium monophosphide
236	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
237	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
238	MgN	Magnesium Nitride
239	MgN	Magnesium Nitride
240	BP	Boron monophosphide	³Π	C_∞v
241	BP	Boron monophosphide	¹Σ	C_∞v
242	AlP	Aluminum monophosphide	³Σ	C_∞v
243	AlP	Aluminum monophosphide	³Π	C_∞v
244	AlP	Aluminum monophosphide	¹Σ	C_∞v
245	GaP	Gallium monophosphide	³Σ	C_∞v
246	GaP	Gallium monophosphide	¹Σ	C_∞v
247	GaAs	Gallium arsenide	³Π
248	GaAs	Gallium arsenide	¹Σ
249	BN	boron nitride	³Π	C_∞v
250	BN	boron nitride	¹Σ	C_∞v
251	CN	Cyano radical	²Σ	C_∞v
252	CN^-	cyanide anion	¹Σ	C_∞v
253	SiP	Silicon monophosphide	²Π	C_∞v
254	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
255	N₂	Nitrogen diatomic
256	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
257	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
258	PN	Phosphorus mononitride	¹Σ	C_∞v
259	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
260	HCN	Hydrogen cyanide	¹Σ	C_∞v
261	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
262	HNC⁺	hydrogen isocyanide cation
263	HCP⁺	Phosphaethyne cation
264	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
265	LiNH₂	lithium amide
266	HBNH	Boranimine	¹Σ	C_∞v
267	CNH₂	Aminomethylidyne radical	²B₂	C_2v
268	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
269	H₂NN	Isodiazene
270	N₂H₂	(E)-diazene	¹A_g	C_2h
271	N₂H₂	(Z)-Diazene	¹A₁	C_2v
272	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
273	CH₂NH	Methanimine	¹A^'	C_s
274	CH₂NH⁺	Methanimine cation
275	CHNH₂	aminomethylene
276	CHNH₂⁺	Aminocarbene cation
277	BH₂NH₂	Boranamine
278	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
279	N₂H₄	Hydrazine	¹A	C₂
280	N₂H₄⁺	hydrazine cation	²A_G	C_2h
281	CH₃NH₂	methyl amine	¹A^'	C_s
282	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
283	SiH₃NH₂	Silane, amino
284	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
285	BH₃PH₃	borane phosphine
286	BH₃NH₃	borane ammonia	¹A₁	C_3v
287	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
288	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
289	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
290	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
291	N₂H₇⁺	ammonia ammonium dimer
292	LiO	lithium oxide	²Σ	C_∞v
293	LiS	Lithium monosulfide	²Π	C_∞v
294	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
295	NaO	sodium monoxide	²Σ	C_∞v
296	NaS	Sodium sulfide	²Π	C_∞v
297	LiSe	Lithium monoselenide
298	BeO	beryllium oxide	¹Σ	C_∞v
299	BO	boron monoxide	²Σ	C_∞v
300	ScO	Scandium monoxide	²Σ	C_∞v
301	GaO	Gallium monoxide	²Σ	C_∞v
302	GaS	Gallium monosulfide
303	CO	Carbon monoxide	¹Σ	C_∞v
304	CO^-	carbon monoxide anion	²Π	C_∞v
305	CO⁺	carbon monoxide cation	²Σ	C_∞v
306	SiO	Silicon monoxide	¹Σ	C_∞v
307	SiS	silicon monosulfide	¹Σ	C_∞v
308	TiO	Titanium monoxide	³Δ	C_∞v
309	CSe	Carbon monoselenide	¹Σ	C_∞v
310	GeO	Germanium monoxide	¹Σ	C_∞v
311	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
312	GeS	Germanium monosulfide	¹Σ	C_∞v
313	SiSe	Silicon Monoselenide
314	SiSe⁺	Silicon Monoselenide cation
315	GeSe	Germanium monoselenide
316	NO	Nitric oxide	²Π	C_∞v
317	NO^-	nitric oxide anion	³Σ	C_∞v
318	NO⁺	nitric oxide cation	¹Σ	C_∞v
319	NS	Mononitrogen monosulfide	²Π	C_∞v
320	PO	Phosphorus monoxide	²Π	C_∞v
321	PS	phosphorus sulfide	²Σ	C_∞v
322	VO	Vanadium monoxide	⁴Σ^-
323	NSe	Nitrogen monoselenide	²Π	C_∞v
324	AsS	Arsenic monosulfide	²Π	C_∞v
325	PSe	Phosphorus monoselenide	²Π	C_∞v
326	AsSe	Arsenic monoselenide	²Π	C_∞v
327	O₂	Oxygen diatomic	³Σ_g	D_∞h
328	O₂^-	oxygen diatomic anion	²Π	D_∞h
329	O₂^--	dioxygen dianion
330	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
331	SO	Sulfur monoxide	³Σ	C_∞v
332	SO	Sulfur monoxide	¹Σ	C_∞v
333	SO⁺	sulfur monoxide cation	²Π	C_∞v
334	S₂	Sulfur diatomic	³Σ_g	D_∞h
335	SeO	Selenium monoxide	³Σ	C_∞v
336	Se₂	Selenium diatomic	³Σ_g	D_∞h
337	LiOH	lithium hydroxide	¹Σ	C_∞v
338	BeOH	beryllium monohydroxide	²A^'	C_s
339	BeOH	beryllium monohydroxide	²Σ	C_∞v
340	HBO	Boron hydride oxide	¹Σ	C_∞v
341	HBS	hydrogen boron sulfide	¹Σ	C_∞v
342	COH	Hydroxymethylidyne
343	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
344	HCO	Formyl radical	²A^'	C_s
345	HCO^-	formyl anion	¹A^'	C_s
346	HCO⁺	Formyl cation	¹Σ	C_∞v
347	HNO	Nitrosyl hydride	¹A^'	C_s
348	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
349	NOH	Hydroxyimidogen	³A^"	C_s
350	NOH⁺	O-protonated nitric oxide	²A^'	C_s
351	HO₂	Hydroperoxy radical	²A^"	C_s
352	HO₂⁺	Hydroperoxy cation	³A^"	C_s
353	HSO⁺	Sulfur Monoxide, S-protonated
354	SOH	Sulfur Hydroxide
355	SOH⁺	Sulfur Monoxide, protonated
356	H₂CO	Formaldehyde	¹A₁	C_2v
357	H₂CO^-	formaldehyde anion	²A^'	C_s
358	H₂CO^-	formaldehyde anion
359	H₂CO⁺	formaldehyde cation	²B₂	C_2v
360	H₂CS	Thioformaldehyde	¹A₁	C_2v
361	H₂CS^-	thioformaldehyde anion
362	H₂CS^-	thioformaldehyde anion
363	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
364	H₂CSe	Selenoformaldehyde
365	H₂NO	nitroxide	²B₁	C_2v
366	H₂NO	nitroxide	²A^'	C_s
367	H₂O₂	Hydrogen peroxide	¹A	C₂
368	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
369	H₂OO	water oxide
370	HOSH	hydrogen thioperoxide
371	H₂S₂	Disulfane	¹A	C₂
372	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
373	H₂Se₂	hydrogen diselenide
374	CH₂OH	Hydroxymethyl radical	²A	C₁
375	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
376	CH₃O^-	methoxy anion	¹A₁	C_3v
377	CH₃O⁺	Methoxy cation	³A₁	C_3v
378	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
379	NH₂OH	hydroxylamine	¹A^'	C_s
380	NH₂OH⁺	Hydroxylamine cation
381	H₂POH	Phosphinous acid	¹A₁^'	CS trans
382	H₂POH	Phosphinous acid	¹A₁^'	CS cis
383	H₃PO	Phosphine oxide	¹A₁	C_3v
384	NH₂SH	Thiohydroxylamine
385	NH₂SH	Thiohydroxylamine
386	NH₃S	sulfidoazane
387	CH₃OH	Methyl alcohol	¹A^'	C_s
388	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
389	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
390	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
391	CH₃SH	Methanethiol	¹A^'	C_s
392	CH₃SH⁺	Methanethiol cation	²A^"	C_s
393	SiH₃OH	silanol
394	NH₂OH₂⁺	protonated hydroxylamine
395	NH₃OH⁺	N-protonated hydroxylamine
396	H₂OH₂O	water dimer	¹A^'	C_s
397	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
398	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
399	LiF	lithium fluoride	¹Σ	C_∞v
400	LiCl	lithium chloride	¹Σ	C_∞v
401	NaF	sodium fluoride	¹Σ	C_∞v
402	NaF⁺	sodium fluoride cation	²Σ	C_∞v
403	NaCl	Sodium Chloride	¹Σ	C_∞v
404	LiBr	Lithium Bromide	¹Σ	C_∞v
405	LiF⁺	lithium fluoride cation	²Π	C_∞v
406	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
407	TiCl	Titanium Monochloride	⁴Σ	C_∞v
408	ZnF	Zinc monofluoride	²Σ	C_∞v
409	BF	Boron monofluoride	¹Σ	C_∞v
410	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
411	AlCl	Aluminum monochloride	¹Σ	C_∞v
412	ScF	Scandium monofluoride	¹Σ	C_∞v
413	GaF	Gallium monofluoride	¹Σ	C_∞v
414	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
415	AlBr	Aluminum monobromide
416	GaCl	Gallium monochloride	¹Σ_G	C_∞v
417	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
418	GaBr	Gallium monobromide
419	CF	Fluoromethylidyne	²Π	C_∞v
420	SiF	silicon monofluoride	²Π	C_∞v
421	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
422	SiCl	Clorosilylidyne	²Π	C_∞v
423	CBr	Carbon monobromide	²Π	C_∞v
424	GeF	Germanium monofluoride	²Π	C_∞v
425	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
426	GeCl	Germanium monochloride	²Π	C_∞v
427	GeCl⁺	Germanium monochloride cation
428	SiBr	Silicon monobromide	²Π	C_∞v
429	SiBr⁺	Silicon monobromide cation
430	NCl	nitrogen monochloride	³Σ	C_∞v
431	AsF	Arsenic monofluoride	³Σ	C_∞v
432	AsCl	Arsenic monochloride	³Σ	C_∞v
433	PBr	Phosphorus monobromide
434	FO	Oxygen monofluoride	²Π	C_∞v
435	ClO	Monochlorine monoxide	²Π	C_∞v
436	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
437	SF	Monosulfur monofluoride	²Π	C_∞v
438	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
439	SCl	sulfur monochloride	²Π	C_∞v
440	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
441	BrO	Bromine monoxide	²Π	C_∞v
442	BrO⁺	Bromine monoxide cation
443	SeF	Selenium monofluoride	²Π	C_∞v
444	SBr	Sulfur monobromide radical
445	SBr⁺	Sulfur monobromide cation
446	SeCl	Selenium monochloride	²Π	C_∞v
447	SeBr	Selenium monobromide
448	BrCl	Bromine monochloride	¹Σ	C_∞v
449	F₂	Fluorine diatomic	¹Σ_g	D_∞h
450	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
451	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
452	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
453	ClF⁺	clorine monofluoride cation	²Π	C_∞v
454	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
455	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
456	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
457	BrF	Bromine monofluoride	¹Σ	C_∞v
458	Br₂	Bromine diatomic	¹Σ_g	D_∞h
459	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
460	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
461	HCF	Fluoromethylene	¹A^'	C_s
462	HCF	Fluoromethylene	³A^"	C_s
463	HSiF	fluorosilylene
464	HSiCl	Chlorosilylene
465	HSiBr	monobromosilylene
466	HOF	Hypofluorous acid	¹A^'	C_s
467	HOCl	hypochlorous acid	¹A^'	C_s
468	HOCl⁺	hypochlorous acid cation
469	HOBr	Hypobromous acid	¹A^'	C_s
470	F₂H⁺	Fluorine, protonated	¹A^'	C_s
471	ClFH⁺	Chlorine fluoride, F-protonated
472	FClH⁺	Chlorine fluoride, Cl-protonated
473	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
474	CH₂Br	bromomethyl radical
475	CH₂F	fluoromethyl radical	²A	C_s
476	CH₂F⁺	fluoromethyl cation
477	CH₂Cl⁺	chloromethyl cation
478	CH₂Cl	chloromethyl radical	²A^'	C_s
479	CH₂Cl	chloromethyl radical	²B₁	C_2v
480	NH₂Cl	chloramine	¹A^'	C_s
481	CH₃F⁺	methyl fluoride cation
482	CH₃F	Methyl fluoride	¹A₁	C_3v
483	CH₃Cl	Methyl chloride	¹A₁	C_3v
484	CH₃Cl⁺	Methyl chloride cation
485	SiH₃F	monofluorosilane	¹A₁	C_3v
486	SiH₃Cl	chlorosilane	¹A₁	C₁
487	CH₃Br	methyl bromide	¹A₁	C_3v
488	GeH₃F	monofluorogermane
489	GeH₃Cl	monochlorogermane
490	SiH₃Br	bromosilane	¹A₁	C_3v
491	NH₃Cl⁺	protonated monochloroammonia
492	CH₃ClH⁺	methyl chloride, protonated
493	NH₄Cl	Ammonium chloride
494	LiNe⁺	Lithium Neon cation
495	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
496	Ar₂	Argon diatomic	¹S_g	D_∞h
497	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
498	Li₃	Lithium trimer	²B₂	C_2v
499	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
500	C₃	carbon trimer	¹Σ_g	D_∞h

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞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 anion

¹A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

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

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

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

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

100

NH₄⁺

ammonium cation

¹A₁

T_d

101

PH₄

Phosphoranyl radical

102

PH₄⁺

phosphonium cation

103

Oxygen atom

³S

K_h

104

Sulfur atom

³P

K_h

105

Sulfur atom

106

S^-

Sulfur atom anion

²P

K_h

107

S⁺

Sulfur atom cation

⁴S

K_h

108

Selenium atom

³P

K_h

109

Se^-

Selenium atom anion

²P

K_h

110

Se⁺

Selenium atom cation

⁴S

K_h

111

Hydroxyl radical

²Π

C_∞v

112

OH^-

hydroxide anion

¹Σ

C_∞v

113

OH⁺

hydoxyl cation

³Σ

C_∞v

114

Mercapto radical

²Π

C_∞v

115

HS^-

mercapto anion

¹Σ

C_∞v

116

HS⁺

sulfur monohydride cation

³Σ

C_∞v

117

CrH

Chromium hydride

⁶Σ

C_∞v

118

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

119

HSe

Selenium monohydride

²Π

C_∞v

120

HSe^-

selenium monohydride anion

¹Σ

C_∞v

121

HSe⁺

selenium monohydride cation

³Σ

C_∞v

122

H₂O

Water

¹A₁

C_2v

123

H₂O^-

water anion

²A₁

C_2v

124

H₂O^-

water anion

²A^'

C_s

125

H₂O⁺

water cation

²B₁

C_2v

126

HDO

Water-d1

¹A₁

C_2v

127

H₂S

Hydrogen sulfide

¹A₁

C_2v

128

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

129

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

130

H₂Se

Hydrogen selenide

¹A₁

C_2v

131

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

132

H₃O⁺

hydronium cation

¹A₁

C_3v

133

H₃S⁺

Sulfonium cation

¹A₁

C_3v

134

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

135

Fluorine atom

²P

K_h

136

F^-

Fluorine atom anion

¹S

K_h

137

F⁺

Fluorine atom cation

³S

K_h

138

F⁺

Fluorine atom cation

¹D

K_h

139

Chlorine atom

²P

K_h

140

Cl^-

Chlorine atom anion

¹S

K_h

141

Cl⁺

Chlorine atom cation

³P

K_h

142

Cl⁺

Chlorine atom cation

¹D

K_h

143

Bromine atom

²P

K_h

144

Br^-

Bromine atom anion

¹S

K_h

145

Br⁺

Bromine atom cation

³P

K_h

146

Hydrogen fluoride

¹Σ

C_∞v

147

HF^-

hydrogen fluoride anion

²Σ

C_∞v

148

HF⁺

hydrogen fluoride cation

²Π

C_∞v

149

HCl

Hydrogen chloride

¹Σ

C_∞v

150

HCl^-

hydrogen chloride anion

²Σ

C_∞v

151

HCl⁺

hydrogen chloride cation

²Π

C_∞v

152

HBr

hydrogen bromide

¹Σ

C_∞v

153

HBr^-

hydrogen bromide anion

²Σ

C_∞v

154

HBr⁺

hydrogen bromide cation

²Π

C_∞v

155

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

156

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

157

Neon atom

¹S

K_h

158

Neon atom

159

Krypton atom

¹S

K_h

160

Kr⁺

Krypton cation

²P

K_h

161

HeLi⁺

Helium Lithium cation

162

NeH

neon hydrogen

²Σ

C_∞v

163

ArH⁺

Argon hydride cation

¹Σ

C_∞v

164

KrH⁺

Protonated Krypton

¹Σ

C_∞v

165

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

166

NaLi

lithium sodium

¹Σ

C_∞v

167

Na₂

Sodium diatomic

¹Σ_g

D_∞h

168

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

169

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

170

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

171

Be₂

Beryllium diatomic

³Π_g

D_∞h

172

BeMg

Beryllium Magnesium

¹Σ

C_∞v

173

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

174

LiB

Lithium boride

³Π

C_∞v

175

LiAl

Lithium Aluminum

176

NaAl

Sodium aluminum

¹Σ

C_∞v

177

BeB

Beryllium monoboride

²Π

C_∞v

178

B₂

Boron diatomic

³Σ_g

D_∞h

179

B₂

Boron diatomic

¹Σ_g

D_∞h

180

B₂

Boron diatomic

⁵Σ_u

D_∞h

181

B₂⁺

Boron diatomic cation

²Π

D_∞h

182

BAl

Boron Aluminum

³Σ

C_∞v

183

BGa

Boron Gallium

³Σ

C_∞v

184

AlGa

Aluminum Gallium

³Σ

C_∞v

185

AlGa

Aluminum Gallium

¹Σ

C_∞v

186

Ga₂

Gallium diatomic

³P_iu

187

HBBH

Diborane(2)

³Σ_G

D_∞h

188

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

189

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

190

B₂H₆

Diborane

¹A_g

D_2h

191

B₂H₆⁺

Diborane cation

192

Ga₂H₆

digallane

¹A_G

D_2h

193

BeC

Beryllium Carbide

³Σ^-

C_∞v

194

BeC

Beryllium Carbide

195

AlC

Aluminum carbide

⁴Σ

C_∞v

196

BSi

Boron silicide

⁴Σ

C_∞v

197

BSi

Boron silicide

²Σ

C_∞v

198

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

199

C₂

Carbon diatomic

³Σ_g^-

200

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

201

SiC

silicon monocarbide

³Σ

C_∞v

202

SiC

silicon monocarbide

¹Σ

C_∞v

203

GeC

Germanium monocarbide

¹Σ

C_∞v

204

SiGe

Silicon Germanium

205

C₂H

Ethynyl radical

²Σ

C_∞v

206

C₂H^-

Ethynyl anion

¹Σ

C_∞v

207

C₂H₂

Acetylene

¹Σ_g

D_∞h

208

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

209

C₂H₂⁺

acetylene cation

210

H₂CC^-

vinylidene anion

211

HCCH^-

acetylene anion

212

HCCH^-

acetylene anion

213

Si₂H₂

disilyne

214

Si₂H₂

disilyne

215

Si₂H₂

disilyne

216

Si₂H₂

disilyne

217

CH₃Li

methyl lithium

¹A₁

C_3v

218

CH₂BH

methyleneborane

¹A₁

C_2v

219

C₂H₃

vinyl

²A^'

C_s

220

C₂H₃^-

vinyl anion

¹A^'

C_s

221

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

222

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

223

C₂H₄

Ethylene

¹A_g

D_2h

224

C₂H₄^-

Ethylene anion

²A_g

C_2h

225

C₂H₄⁺

Ethylene cation

²B₃

D₂

226

Si₂H₄

Disilene

227

Si₂H₄

Disilene

228

Si₂H₄

Disilene

229

CH₃BH₂

methylborane

¹A^'

C_s

230

C₂H₅

Ethyl radical

²A^'

C_s

231

C₂H₆

Ethane

¹A_1g

D_3d

232

Si₂H₆

disilane

¹E_u

D_3d

233

LiN

Lithium Nitride

³Σ

C_∞v

234

LiP

Lithium monophosphide

235

LiP

Lithium monophosphide

236

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

237

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

238

MgN

Magnesium Nitride

239

MgN

Magnesium Nitride

240

Boron monophosphide

³Π

C_∞v

241

Boron monophosphide

¹Σ

C_∞v

242

AlP

Aluminum monophosphide

³Σ

C_∞v

243

AlP

Aluminum monophosphide

³Π

C_∞v

244

AlP

Aluminum monophosphide

¹Σ

C_∞v

245

GaP

Gallium monophosphide

³Σ

C_∞v

246

GaP

Gallium monophosphide

¹Σ

C_∞v

247

GaAs

Gallium arsenide

³Π

248

GaAs

Gallium arsenide

¹Σ

249

boron nitride

³Π

C_∞v

250

boron nitride

¹Σ

C_∞v

251

Cyano radical

²Σ

C_∞v

252

CN^-

cyanide anion

¹Σ

C_∞v

253

SiP

Silicon monophosphide

²Π

C_∞v

254

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

255

N₂

Nitrogen diatomic

256

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

257

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

258

Phosphorus mononitride

¹Σ

C_∞v

259

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

260

HCN

Hydrogen cyanide

¹Σ

C_∞v

261

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

262

HNC⁺

hydrogen isocyanide cation

263

HCP⁺

Phosphaethyne cation

264

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

265

LiNH₂

lithium amide

266

HBNH

Boranimine

¹Σ

C_∞v

267

CNH₂

Aminomethylidyne radical

²B₂

C_2v

268

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

269

H₂NN

Isodiazene

270

N₂H₂

(E)-diazene

¹A_g

C_2h

271

N₂H₂

(Z)-Diazene

¹A₁

C_2v

272

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

273

CH₂NH

Methanimine

¹A^'

C_s

274

CH₂NH⁺

Methanimine cation

275

CHNH₂

aminomethylene

276

CHNH₂⁺

Aminocarbene cation

277

BH₂NH₂

Boranamine

278

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

279

N₂H₄

Hydrazine

¹A

C₂

280

N₂H₄⁺

hydrazine cation

²A_G

C_2h

281

CH₃NH₂

methyl amine

¹A^'

C_s

282

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

283

SiH₃NH₂

Silane, amino

284

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

285

BH₃PH₃

borane phosphine

286

BH₃NH₃

borane ammonia

¹A₁

C_3v

287

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

288

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

289

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

290

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

291

N₂H₇⁺

ammonia ammonium dimer

292

LiO

lithium oxide

²Σ

C_∞v

293

LiS

Lithium monosulfide

²Π

C_∞v

294

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

295

NaO

sodium monoxide

²Σ

C_∞v

296

NaS

Sodium sulfide

²Π

C_∞v

297

LiSe

Lithium monoselenide

298

BeO

beryllium oxide

¹Σ

C_∞v

299

boron monoxide

²Σ

C_∞v

300

ScO

Scandium monoxide

²Σ

C_∞v

301

GaO

Gallium monoxide

²Σ

C_∞v

302

GaS

Gallium monosulfide

303

Carbon monoxide

¹Σ

C_∞v

304

CO^-

carbon monoxide anion

²Π

C_∞v

305

CO⁺

carbon monoxide cation

²Σ

C_∞v

306

SiO

Silicon monoxide

¹Σ

C_∞v

307

SiS

silicon monosulfide

¹Σ

C_∞v

308

TiO

Titanium monoxide

³Δ

C_∞v

309

CSe

Carbon monoselenide

¹Σ

C_∞v

310

GeO

Germanium monoxide

¹Σ

C_∞v

311

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

312

GeS

Germanium monosulfide

¹Σ

C_∞v

313

SiSe

Silicon Monoselenide

314

SiSe⁺

Silicon Monoselenide cation

315

GeSe

Germanium monoselenide

316

Nitric oxide

²Π

C_∞v

317

NO^-

nitric oxide anion

³Σ

C_∞v

318

NO⁺

nitric oxide cation

¹Σ

C_∞v

319

Mononitrogen monosulfide

²Π

C_∞v

320

Phosphorus monoxide

²Π

C_∞v

321

phosphorus sulfide

²Σ

C_∞v

322

Vanadium monoxide

⁴Σ^-

323

NSe

Nitrogen monoselenide

²Π

C_∞v

324

AsS

Arsenic monosulfide

²Π

C_∞v

325

PSe

Phosphorus monoselenide

²Π

C_∞v

326

AsSe

Arsenic monoselenide

²Π

C_∞v

327

O₂

Oxygen diatomic

³Σ_g

D_∞h

328

O₂^-

oxygen diatomic anion

²Π

D_∞h

329

O₂^--

dioxygen dianion

330

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

331

Sulfur monoxide

³Σ

C_∞v

332

Sulfur monoxide

¹Σ

C_∞v

333

SO⁺

sulfur monoxide cation

²Π

C_∞v

334

S₂

Sulfur diatomic

³Σ_g

D_∞h

335

SeO

Selenium monoxide

³Σ

C_∞v

336

Se₂

Selenium diatomic

³Σ_g

D_∞h

337

LiOH

lithium hydroxide

¹Σ

C_∞v

338

BeOH

beryllium monohydroxide

²A^'

C_s

339

BeOH

beryllium monohydroxide

²Σ

C_∞v

340

HBO

Boron hydride oxide

¹Σ

C_∞v

341

HBS

hydrogen boron sulfide

¹Σ

C_∞v

342

COH

Hydroxymethylidyne

343

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

344

HCO

Formyl radical

²A^'

C_s

345

HCO^-

formyl anion

¹A^'

C_s

346

HCO⁺

Formyl cation

¹Σ

C_∞v

347

HNO

Nitrosyl hydride

¹A^'

C_s

348

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

349

NOH

Hydroxyimidogen

³A^"

C_s

350

NOH⁺

O-protonated nitric oxide

²A^'

C_s

351

HO₂

Hydroperoxy radical

²A^"

C_s

352

HO₂⁺

Hydroperoxy cation

³A^"

C_s

353

HSO⁺

Sulfur Monoxide, S-protonated

354

SOH

Sulfur Hydroxide

355

SOH⁺

Sulfur Monoxide, protonated

356

H₂CO

Formaldehyde

¹A₁

C_2v

357

H₂CO^-

formaldehyde anion

²A^'

C_s

358

H₂CO^-

formaldehyde anion

359

H₂CO⁺

formaldehyde cation

²B₂

C_2v

360

H₂CS

Thioformaldehyde

¹A₁

C_2v

361

H₂CS^-

thioformaldehyde anion

362

H₂CS^-

thioformaldehyde anion

363

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

364

H₂CSe

Selenoformaldehyde

365

H₂NO

nitroxide

²B₁

C_2v

366

H₂NO

nitroxide

²A^'

C_s

367

H₂O₂

Hydrogen peroxide

¹A

C₂

368

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

369

H₂OO

water oxide

370

HOSH

hydrogen thioperoxide

371

H₂S₂

Disulfane

¹A

C₂

372

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

373

H₂Se₂

hydrogen diselenide

374

CH₂OH

Hydroxymethyl radical

²A

C₁

375

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

376

CH₃O^-

methoxy anion

¹A₁

C_3v

377

CH₃O⁺

Methoxy cation

³A₁

C_3v

378

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

379

NH₂OH

hydroxylamine

¹A^'

C_s

380

NH₂OH⁺

Hydroxylamine cation

381

H₂POH

Phosphinous acid

¹A₁^'

CS trans

382

H₂POH

Phosphinous acid

¹A₁^'

CS cis

383

H₃PO

Phosphine oxide

¹A₁

C_3v

384

NH₂SH

Thiohydroxylamine

385

NH₂SH

Thiohydroxylamine

386

NH₃S

sulfidoazane

387

CH₃OH

Methyl alcohol

¹A^'

C_s

388

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

389

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

390

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

391

CH₃SH

Methanethiol

¹A^'

C_s

392

CH₃SH⁺

Methanethiol cation

²A^"

C_s

393

SiH₃OH

silanol

394

NH₂OH₂⁺

protonated hydroxylamine

395

NH₃OH⁺

N-protonated hydroxylamine

396

H₂OH₂O

water dimer

¹A^'

C_s

397

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

398

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

399

LiF

lithium fluoride

¹Σ

C_∞v

400

LiCl

lithium chloride

¹Σ

C_∞v

401

NaF

sodium fluoride

¹Σ

C_∞v

402

NaF⁺

sodium fluoride cation

²Σ

C_∞v

403

NaCl

Sodium Chloride

¹Σ

C_∞v

404

LiBr

Lithium Bromide

¹Σ

C_∞v

405

LiF⁺

lithium fluoride cation

²Π

C_∞v

406

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

407

TiCl

Titanium Monochloride

⁴Σ

C_∞v

408

ZnF

Zinc monofluoride

²Σ

C_∞v

409

Boron monofluoride

¹Σ

C_∞v

410

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

411

AlCl

Aluminum monochloride

¹Σ

C_∞v

412

ScF

Scandium monofluoride

¹Σ

C_∞v

413

GaF

Gallium monofluoride

¹Σ

C_∞v

414

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

415

AlBr

Aluminum monobromide

416

GaCl

Gallium monochloride

¹Σ_G

C_∞v

417

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

418

GaBr

Gallium monobromide

419

Fluoromethylidyne

²Π

C_∞v

420

SiF

silicon monofluoride

²Π

C_∞v

421

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

422

SiCl

Clorosilylidyne

²Π

C_∞v

423

CBr

Carbon monobromide

²Π

C_∞v

424

GeF

Germanium monofluoride

²Π

C_∞v

425

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

426

GeCl

Germanium monochloride

²Π

C_∞v

427

GeCl⁺

Germanium monochloride cation

428

SiBr

Silicon monobromide

²Π

C_∞v

429

SiBr⁺

Silicon monobromide cation

430

NCl

nitrogen monochloride

³Σ

C_∞v

431

AsF

Arsenic monofluoride

³Σ

C_∞v

432

AsCl

Arsenic monochloride

³Σ

C_∞v

433

PBr

Phosphorus monobromide

434

Oxygen monofluoride

²Π

C_∞v

435

ClO

Monochlorine monoxide

²Π

C_∞v

436

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

437

Monosulfur monofluoride

²Π

C_∞v

438

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

439

SCl

sulfur monochloride

²Π

C_∞v

440

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

441

BrO

Bromine monoxide

²Π

C_∞v

442

BrO⁺

Bromine monoxide cation

443

SeF

Selenium monofluoride

²Π

C_∞v

444

SBr

Sulfur monobromide radical

445

SBr⁺

Sulfur monobromide cation

446

SeCl

Selenium monochloride

²Π

C_∞v

447

SeBr

Selenium monobromide

448

BrCl

Bromine monochloride

¹Σ

C_∞v

449

F₂

Fluorine diatomic

¹Σ_g

D_∞h

450

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

451

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

452

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

453

ClF⁺

clorine monofluoride cation

²Π

C_∞v

454

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

455

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

456

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

457

BrF

Bromine monofluoride

¹Σ

C_∞v

458

Br₂

Bromine diatomic

¹Σ_g

D_∞h

459

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

460

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

461

HCF

Fluoromethylene

¹A^'

C_s

462

HCF

Fluoromethylene

³A^"

C_s

463

HSiF

fluorosilylene

464

HSiCl

Chlorosilylene

465

HSiBr

monobromosilylene

466

HOF

Hypofluorous acid

¹A^'

C_s

467

HOCl

hypochlorous acid

¹A^'

C_s

468

HOCl⁺

hypochlorous acid cation

469

HOBr

Hypobromous acid

¹A^'

C_s

470

F₂H⁺

Fluorine, protonated

¹A^'

C_s

471

ClFH⁺

Chlorine fluoride, F-protonated

472

FClH⁺

Chlorine fluoride, Cl-protonated

473

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

474

CH₂Br

bromomethyl radical

475

CH₂F

fluoromethyl radical

²A

C_s

476

CH₂F⁺

fluoromethyl cation

477

CH₂Cl⁺

chloromethyl cation

478

CH₂Cl

chloromethyl radical

²A^'

C_s

479

CH₂Cl

chloromethyl radical

²B₁

C_2v

480

NH₂Cl

chloramine

¹A^'

C_s

481

CH₃F⁺

methyl fluoride cation

482

CH₃F

Methyl fluoride

¹A₁

C_3v

483

CH₃Cl

Methyl chloride

¹A₁

C_3v

484

CH₃Cl⁺

Methyl chloride cation

485

SiH₃F

monofluorosilane

¹A₁

C_3v

486

SiH₃Cl

chlorosilane

¹A₁

C₁

487

CH₃Br

methyl bromide

¹A₁

C_3v

488

GeH₃F

monofluorogermane

489

GeH₃Cl

monochlorogermane

490

SiH₃Br

bromosilane

¹A₁

C_3v

491

NH₃Cl⁺

protonated monochloroammonia

492

CH₃ClH⁺

methyl chloride, protonated

493

NH₄Cl

Ammonium chloride

494

LiNe⁺

Lithium Neon cation

495

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

496

Ar₂

Argon diatomic

¹S_g

D_∞h

497

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

498

Li₃

Lithium trimer

²B₂

C_2v

499

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

500

C₃

carbon trimer

¹Σ_g

D_∞h

501

C₃

carbon trimer

¹A₁

C_2v

502

SiC₂

Silicon dicarbide

503

C₃H₃

cyclopropenyl radical

²A^'

C_s

504

C₃H₄

cyclopropene

¹A₁

C_2v

505

CH₂CCH₂

allene

¹A₁

D_2d

506

CH₃CCH

propyne

¹A^'

C_3v

507

C₃H₅

Allyl radical

²A^"

C_s

508

C₃H₆

Cyclopropane

¹A₁^'

D_3h

509

CH₂CHCH₃

Propene

¹A^'

C_s

510

C₃H₇

n-Propyl radical

²A^"

C₁

511

C₃H₇⁺

cyclopropane, protonated

512

CH₃CHCH₃

Isopropyl radical

²A

C₂

513

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

514

C₃H₈

Propane

¹A₁

C_2v

515

Si₃H₈

trisilane

516

LiCN

lithium cyanide

¹Σ

C*V LiCN

517

LiCN

lithium cyanide

¹A^'

C_s

518

LiCN

lithium cyanide

¹Σ

C*V LiNC

519

NaCN

Sodium Cyanide

¹Σ

C_∞v

520

NaCN

Sodium Cyanide

¹A

C_s

521

NaCN

Sodium Cyanide

¹Σ

C_∞v

522

ZnCN

Zinc monocyanide

²Σ

C_∞v

523

ZnNC

Zinc isocyanide

²Σ

C_∞v

524

AlCN

Aluminum monocyanide

525

AlNC

Aluminum isocyanide

526

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

527

CNN

Diazocarbene

528

NCN

Cyanoimidogen

³Σ_g

D_∞h

529

NCN

Cyanoimidogen

¹Σ_g

D_∞h

530

N₃

azide radical

²Π_g

D_∞h

531

N₃⁺

azide cation

³Σ_g

D_∞h

532

N₃⁺

azide cation

³Σ

C_∞v

533

HCCN

cyanomethylene

³A^"

C_s

534

HCCN

cyanomethylene

³Σ

C_∞v

535

HCCN

cyanomethylene

536

HN₃

hydrogen azide

¹A^'

C_s

537

HN₃⁺

Hydrazoic acid cation

538

HNCNH

diiminomethane

¹A

C₂

539

NH₂CN

cyanamide

¹A₁

C_2v

540

HNNNH⁺

1,2-Triazadienium

541

NH₂NN⁺

hydrazoic acid, protonated

542

CH₃CN

Acetonitrile

¹A₁

C_3v

543

CH₃CN^-

acetonitrile anion

²E

C_3v

544

CH₃CN^-

acetonitrile anion

²A^'

C_s

545

CHNCH₂

2H-Azirine

546

CHNHCH

1H-Azirine

547

H₂CCNH

Ethenimine

548

H₂CNCH

methyleneaminomethylene

549

HCCNH₂

Ethynamine

550

HCNCH₂⁺

2H-Azirine cation

551

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

552

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

553

NH₂CNH⁺

cyanamide, cn protonated

554

NH₃CN⁺

cyanamide, amine protonated

555

CH₂CHNH

vinylazine

²A^"

CS cis

556

CH₂CHNH

vinylazine

²A^"

CS trans

557

CH₃CHNH

ethanimine

¹A^'

CS NH down

558

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

559

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

560

CH₃CH₂NH₂

Ethylamine

561

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

562

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

563

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

564

Li₂O

dilithium oxide

¹Σ_g

D_∞h

565

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

566

Li₂S

dilithium sulfide

¹A₁

C_2v

567

Na₂O

disodium monoxide

¹Σ_g

Linear

568

Na₂O

disodium monoxide

¹A₁

C_2v

569

Na₂S

Sodium sulfide

570

Na₂S

Sodium sulfide

571

LiO₂

Lithium dioxide

572

NaO₂

Sodium superoxide

573

CCO

Dicarbon monoxide

³Σ

C_∞v

574

CCO

Dicarbon monoxide

¹Π

C_∞v

575

NCO

isocyanato radical

²Π

C_∞v

576

N₂O

Nitrous oxide

¹Σ

C_∞v

577

N₂O^-

Nitrous oxide anion

²A^'

C_s

578

CO₂

Carbon dioxide

¹Σ_g

D_∞h

579

OCS

Carbonyl sulfide

¹Σ

C_∞v

580

CS₂

Carbon disulfide

¹Σ_g

D_∞h

581

TiO₂

Titanium dioxide

¹A₁

C_2v

582

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

583

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

584

OCSe

Carbonyl selenide

¹Σ

C_∞v

585

SCSe

Carbon sulfide selenide

586

CSe₂

Carbon diselenide

¹A₁

D_∞h

587

NO₂

Nitrogen dioxide

²A₁

C_2v

588

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

589

NSO

sulfinyl amidogen

590

SNO

Nitrogen oxide sulfide

591

O₃

Ozone

¹A₁

C_s

592

SO₂

Sulfur dioxide

¹A₁

C_2v

593

SSO

Disulfur monoxide

¹A^'

C_s

594

S₃

Sulfur trimer

¹A₁

C_2v

595

S₃

Sulfur trimer

596

S₃⁺

Sulfur trimer cation

²B₂

C_2v

597

SeO₂

Selenium dioxide

¹A₁

C_2v

598

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

599

HCCO

ketenyl radical

²Π

C_∞v

600

HCCO

ketenyl radical

²A^"

C_s

601

HCNO

fulminic acid

¹Σ

C_∞v

602

HCNO

fulminic acid

¹A^'

C_s

603

HNCS

Isothiocyanic acid

604

HSCN

thiocyanic acid

¹A^'

C_s

605

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

606

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

607

HOCO

Hydrocarboxyl radical

¹A^'

cis

608

HOCO

Hydrocarboxyl radical

¹A^'

trans

609

O₃H⁺

protonated ozone

¹A^'

C_s

610

O₃H⁺

protonated ozone

611

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

612

C₂H₂O

Oxirene

¹A₁

C_2v

613

CH₂CO

Ketene

¹A₁

C_2v

614

CH₂CS

Thioketene

615

Be(OH)₂

Beryllium hydroxide

616

NH₂NO

Nitrosamide

¹A

C₁

617

H₂COO

Dioxymethyl radical

²A^'

C_s

618

H₂COO⁺

dioxymethyl cation

²A^'

C_s

619

HCOOH

Formic acid

¹A^'

C_s

620

HCOOH

Formic acid

621

HSSSH

trisulfane

¹A^'

C_s

622

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

623

BH₃CO

Borane carbonyl

¹A₁

C_3v

624

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

625

CH₂COH⁺

ketene, protonated

626

CH₂NOH

formaldoxime

¹A^'

C_s

627

CH₃NO

nitrosomethane

¹A^'

C_s

628

CNOH₃

1,2-oxaziridine

¹A

C₁

629

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

630

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

631

CHSNH₂

thioformamide

632

NHCHSH

Methanimidothioic acid

633

C₂H₄O

Ethylene oxide

¹A₁

C_2v

634

C₂H₄O⁺

ethylene oxide cation

635

CH₃CHO

Acetaldehyde

¹A^'

C_s

636

CH₃CHO⁺

acetaldehyde cation

637

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

638

C₂H₄S

Thiirane

¹A₁

C_2v

639

CH₂CHSH

Ethenethiol

640

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

641

NH₂CHOH⁺

Formamide, O-protonated

642

CH₃SSH

Hydrogen methyl disulfide

643

HSCH₂SH

Methanedithiol

644

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

645

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

646

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

647

NH₂CH₂OH

aminomethanol

648

CH₃CH₂OH

Ethanol

¹A^'

C_s

649

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

650

CH₃CH₂SH

ethanethiol

¹A^'

C_s

651

CH₃CH₂SH

ethanethiol

¹A

C₁

652

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

653

CH₃SCH₃⁺

dimethyl sulfide cation

654

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

655

CuF₂

Copper difluoride

²Π_g

D_∞h

656

CNF

iso cyanogen fluoride

¹Σ

C_∞v

657

BrCN

Cyanogen bromide

¹Σ

C_∞v

658

FBO

Boron monofluoride monoxide

659

BeBr₂

Beryllium bromide

660

FCO

Carbonyl fluoride

²A^'

C_s

661

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

662

ClCO

carbonyl monochloride

²A^'

C_s

663

BF₂

Boron difluoride radical

²A₁

C_2v

664

FNO

Nitrosyl fluoride

¹A^'

C_s

665

ClNO

Nitrosyl chloride

¹A^'

C_s

666

FNS

Thionitrosyl fluoride

¹A^'

C_s

667

FSN

Thiazyl fluoride

¹A^'

C_s

668

OPCl

Phosphorus oxychloride

669

CF₂

Difluoromethylene

¹A₁

D_∞h

670

CFCl

chlorofluoromethylene

¹A^'

C_s

671

SiF₂

Silicon difluoride

¹A₁

C_2v

672

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

673

GeCl₂

Germanium dichloride

¹A₁

C_2v

674

CBr₂

dibromomethylene

¹A₁

C_2v

675

CBr₂

dibromomethylene

³B₁

C_2v

676

FOO⁺

Fluorine dioxide cation

677

OClO

Chlorine dioxide

²B₁

D_∞h

678

OClO^-

Chlorine dioxide anion

¹A^'

C_s

679

ClSO

Sulfur chloride oxide

²A^"

C_s

680

BrOO

Bromine dioxide

681

OBrO

Bromine dioxide radical

²B₁

C_2v

682

PF₂

Phosphorus difluoride

683

PF₂⁺

Phosphorus difluoride cation

684

FClO

chlorosyl fluoride

¹A^'

C_s

685

ClOF

Chlorine hypofluorite

¹A^'

C_s

686

SF₂

sulfur difluoride

¹A₁

C_2v

687

SCl₂

Sulfur dichloride

¹A₁

C_2v

688

SeF₂

Selenium difluoride

689

SeCl₂

Selenium Dichloride

690

SBr₂

Sulfur dibromide

691

SeBr₂

Selenium dibromide

692

Br₃^-

tribromide anion

693

SFCl

Sulfur chloride fluoride

694

HCCF

Fluoroacetylene

¹Σ

C_∞v

695

HCCCl

Chloroacetylene

¹Σ

C_∞v

696

HCCBr

bromoacetylene

¹Σ

C_∞v

697

HFCO⁺

formyl fluoride cation

²A^'

C_s

698

CHCl₂

dichloromethyl radical

²B₁

C_2v

699

CHCl₂

dichloromethyl radical

²A^'

C_s

700

CHF₂

difluoromethyl radical

²A

C_s

701

CHF₂⁺

difluoromethyl cation

702

CHFCl

Chlorofluoromethyl radical

703

CHFCl⁺

Chlorofluoromethyl cation

704

CHCl₂⁺

dichloromethyl cation

705

CHBr₂

dibromomethyl radical

706

NHF₂

difluoramine

707

NHCl₂

dichloroamine

708

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

709

SiH₂F₂

difluorosilane

710

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

711

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

712

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

713

CH₂Br₂

dibromomethane

¹A₁

C_2v

714

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

715

CH₃MgBr

Methyl Magnesium Bromide

716

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

717

CH₂FOH

fluoromethanol

718

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

719

CHClCH₃

1-chloroethyl radical

²A

C₁

720

C₂H₅Br

Ethyl bromide

¹A^'

C_s

721

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

722

C₄

Carbon tetramer

³Σ_g

D_∞h

723

C₄

Carbon tetramer

724

C₄H₂

Diacetylene

¹Σ_g

D_∞h

725

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

726

C₄H₄

Tetrahedrane

727

C₄H₆

1-Methylcyclopropene

¹A

C₁

728

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

729

C₄H₈

methylcyclopropane

¹A^'

C_s

730

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

731

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

732

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

733

Li₃N

trilithium nitride

¹A^'

D_3h

734

Li₃N

trilithium nitride

¹A₁

C_3v

735

C₂N₂

Cyanogen

¹Σ_g

D_∞h

736

As₄

Arsenic tetramer

¹A₁

T_d

737

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

738

H₂CNCN

cyanamide, methylene

739

HNCCNH

Ethenediimine

740

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

741

CH₃N₃

methyl azide

¹A^'

C_s

742

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

743

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

744

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

745

C₂H₅CN

ethyl cyanide

¹A^'

C_s

746

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

747

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

748

H₂NCHCHNH₂

diaminoethylene

749

CH₇N₃

triaminomethane

750

C₄H₈

cyclobutane

¹A₁

D_2d

751

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

752

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

753

N(SiH₃)₃

trisilylamine

754

(CH₃)₃NH⁺

protonated trimethyl amine

755

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

756

C₃O

Tricarbon monoxide

¹Σ

C_∞v

757

ONNO

NO dimer

¹A_g

trans C2H

758

ONNO

NO dimer

¹A₁

cis C2V

759

S₂N₂

Disulfur dinitride

¹A_G

D_2h

760

CO₃

Carbon trioxide

¹A₁

C_2v

761

CS₃^--

Carbonotrithioate

762

NO₃^-

nitrate anion

¹A₁^'

D_3h

763

SO₃

Sulfur trioxide

¹A₁^'

D_3h

764

SO₃^--

Sulfate dianion

765

S₄

Sulfur tetramer

766

S₄

Sulfur tetramer

767

S₄

Sulfur tetramer

768

HNO₃

Nitric acid

¹A^'

C_s

769

NH₂NO₂

nitramide

¹A^'

C_s

770

C₃H₂O

Propadienal

771

C₃H₂O

Propadienal

772

C₂H₂O₂

Ethanedial

¹A_g

C_2h

773

H₂SO₃

Sulfurous acid

¹A^'

C_s

774

C₂H₃NO

Nitrosoethylene

775

CH₃NCO

methylisocyante

776

HOCH₂CN

cyanomethanol

777

CH₃NO₂

Methane, nitro-

¹A^'

C_s

778

NH₂COOH

Carbamic acid

¹A^'

C_s

779

NH₂COOH

Carbamic acid

¹A

C₁

780

H₃AlO₃

Aluminum hydroxide

781

CH₂CHCHO

Acrolein

¹A^'

C_s

782

CH₂CHCHO

Acrolein

783

NH₂CONH₂

Urea

¹A

C₂

784

NH₂CONH₂

Urea

¹A^'

C_s

785

NH₂CONH₂

Urea

¹A₁

C_2v

786

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

787

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

788

CH₃COCH₂

Acetonyl radical

²A^"

C_s

789

CH₂C(OH)NH₂

1-amino vinyl alchohol

790

CH₃C(OH)=NH

Ethaninidic acid

791

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

792

HCONHCH₃

N-methylformamide

¹A^'

CS cis

793

HCONHCH₃

N-methylformamide

¹A^'

CS trans

794

CH₃CSNH₂

Ethanethioamide

795

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

796

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

797

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

798

C₃H₅OH

Cyclopropanol

¹A

C₁

799

C₃H₆O

2-Propen-1-ol

¹A

C₁

800

C₃H₆O

Acetone enol

¹A^'

C_s

801

C₃H₆O

Oxetane

¹A₁

C_2v

802

C₃H₆O

Oxetane

¹A^'

C_s

803

CH₃CH₂CHO

Propanal

¹A^'

C_s

804

CH₃COCH₃

Acetone

¹A₁

C_2v

805

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

806

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

807

C₃H₇OH

1-Propanol

808

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

809

Li₂F₂

Lithium fluoride dimer

810

FNO₂

Nitryl fluoride

¹A₁

C_2v

811

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

812

ClONO

chlorine nitrite

¹A^'

CS cis

813

CF₂O

Carbonic difluoride

¹A₁

C_2v

814

CF₂O⁺

Carbonic difluoride cation

815

BF₃⁺

boron trifluoride cation

²B₂

C_2v

816

BF₃⁺

boron trifluoride cation

817

BClF₂

Chlorodifluoroborane

818

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

819

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

820

BCl₃⁺

Boron Trichloride cation

821

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

822

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

823

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

824

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

825

CF₂Cl

difluorochloromethyl radical

826

SiF₃

Silicon trifluoride radical

²A₁

C_3v

827

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

828

CFCl₂

dichlorofluoromethyl radical

829

CBr₃

tribromomethyl radical

830

ClO₂F

Chloryl fluoride

¹A^'

C_s

831

ClOOCl

Dichlorine dioxide

¹A

C₂

832

SSCl₂

Thiothionyl chloride

833

NF₃

Nitrogen trifluoride

¹A₁

C_3v

834

NCl₃

nitrogen trichloride

¹A₁

C_3v

835

AsCl₃

Arsenous trichloride

¹A₁

C_3v

836

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

837

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

838

ClF₃

Chlorine trifluoride

¹A₁

C_2v

839

HClO₃

Chloric Acid

¹A^'

C_s

840

HClO₃

Chloric Acid

¹A

C₁

841

CHF₃

Methane, trifluoro-

¹A₁

C_3v

842

SiHF₃

trifluorosilane

843

CHCl₃

Chloroform

¹A₁

C_3v

844

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

845

CHFClBr

fluorochlorobromomethane

¹A

C₁

846

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

847

CHBr₂F

dibromofluoromethane

848

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

849

AsF₃H⁺

Arsenic trifluoride, protonated

850

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

851

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

852

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

853

CHBrCHBr

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

854

CHBrCHBr

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

855

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

856

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

857

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

858

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

859

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

860

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

861

CH₂BrCH₂Cl

1-bromo-2-chloroethane

862

CH₂BrCH₂Cl

1-bromo-2-chloroethane

863

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

864

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

865

CH₂CHCH₂F

Allyl Fluoride

866

CH₂CHCH₂F

Allyl Fluoride

867

CH₃CHCHF

trans-1-Fluoro-1-propene

868

CH₂FCH₂OH

2-fluoroethanol

869

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

870

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

871

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

872

CH₂FCH₂CH₃

1-Fluoropropane

873

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

874

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

875

B₅H₉

pentaborane9

876

C₅H₄

pentatetraene

877

C₅H₆

Propellane

¹A₁

D_3h

878

C₅H₈

Bicyclo[1.1.1]pentane

879

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

880

CH₂N₄

1H-Tetrazole

¹A^'

C_s

881

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

882

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

883

C₄H₄N

pyrrolide radical

²A₂

C_2v

884

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

885

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

886

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

887

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

888

C₄H₅N

Pyrrole

¹A₁

C_2v

889

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

890

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

891

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

892

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

893

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

894

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

895

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

896

B₂O₃

diboron trioxide

897

B₂O₃

diboron trioxide

898

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

899

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

900

ONONO

Nitrosyl nitrite

¹A₁

C_2v

901

CHOOCHO

diformyl ether

902

C₃H₃NO

Isoxazole

¹A^'

C_s

903

C₃H₃NO

Oxazole

¹A^'

C_s

904

C₃H₃NS

Thiazole

905

C₄H₄O

Furan

¹A₁

C₂

906

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

907

C₄H₄Se

selenophene

908

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

909

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

910

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

911

CH₂CHSCHCH₂

Divinyl sulfide

912

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

913

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

914

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

915

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

916

C₄H₁₀O

Methyl propyl ether

¹A

C₁

917

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

918

C₄H₉SH

1-Butanethiol

919

BrONO₂

Bromine nitrate

¹A^'

C_s

920

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

921

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

922

TiF₄

Titanium tetrafluoride

¹A₁

T_d

923

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

924

GeF₄

Germanium tetrafluoride

¹A₁

T_d

925

CCl₄

Carbon tetrachloride

¹A₁

T_d

926

CBrCl₂F

bromodichlorofluoromethane

927

CBr₂ClF

dibromochlorofluoromethane

928

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

929

CFBr₃

fluorotribromomethane

¹A₁

C_3v

930

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

931

SiBr₄

Silicon tetrabromide

¹A₁

T_d

932

GeBr₄

Germanium tetrabromide

933

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

934

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

935

SeF₄

Selenium tetrafluoride

936

SCl₄

Sulfur tetrachloride

937

CH₂ClCCCl

1,3-dichloropropyne

938

CHCl₂CCH

3,3-dichloropropyne

939

CHCl₂CHO

dichloroacetaldehyde

940

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

941

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

942

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

943

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

944

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

945

CH₂FCH₂CH₂F

1,3-difluoropropane

946

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

947

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

948

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

949

C₂H₂N₂O

Furazan

950

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

951

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

952

C₆H₂

hexatriyne

¹Σ_g

D_∞h

953

C₆H₆

Prismane

954

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

955

C₆H₆

Benzene

¹A_1g

D_6h

956

C₆H₆

Benzvalene

¹A₁

C_2v

957

C₆H₆

Dewar Benzene

958

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

959

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

960

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

961

C₆H₈

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

¹A^'

C_2h

962

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

963

C₆H₁₀

3-Hexyne

¹A₁

C_2v

964

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

965

C₆H₁₂

hex-1-ene

¹A^'

C_s

966

N₃P₃

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

967

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

968

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

969

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

970

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

971

C₃H₂O₃

vinylene carbonate

972

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

973

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

974

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

975

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

976

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

977

C₅H₆O

2H-Pyran

978

C₅H₆O

Pentadienal

979

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

980

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

981

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

982

C₅H₈O

Cyclopentanone

¹A

C₂

983

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

984

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

985

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

986

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

987

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

988

C₄F₂

difluorobutadiyne

989

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

990

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

991

C₂ClF₃

Ethene, chlorotrifluoro-

992

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

993

CFClCClF

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

¹A_G

C_2h

994

CFClCFCl

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

¹A₁

C_2v

995

C₂Br₄

tetrabromoethene

996

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

997

SiF₅^-

silicon pentafluoride anion

998

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

999

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1000

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1001

CHFClCHClF

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

¹A_G

C_i

1002

CHFClCHFCl

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

¹A

C₂

1003

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1004

CHCl₂CHCl₂

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

1005

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1006

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1007

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1008

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1009

C₄H₈O₂

Butanoic acid

¹A

C₁

1010

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1011

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1012

CH(CN)₃

tricyanomethane

1013

HN=C=C(CN)₂

Dicyanoketenimine

1014

C₅H₄O₂

furfural

¹A^'

OCCO cis

1015

C₅H₄O₂

furfural

¹A^'

OCCO trans

1016

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1017

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1018

C₅H₈O₂

Acetylacetone

¹A

C₂

1019

C₇H₁₀

Norbornene

1020

C₆H₁₂O

Oxepane

1021

F₂CCCF₂

tetrafluoroallene

1022

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1023

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1024

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1025

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1026

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1027

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1028

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1029

C₈H₈

cubane

¹A_1G

O_h

1030

S₄N₄

Tetrasulfur tetranitride

1031

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1032

C₅H₉NO₂

Proline

¹A

C₁

1033

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1034

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1035

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1036

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1037

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1038

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1039

C₆H₄Cl₂

1,4-dichlorobenzene

1040

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1041

C(CN)₄

tetracyanomethane

¹A₁

T_d

1042

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1043

C₃F₆

hexafluoropropene

1044

C₈H₁₈O

1-Octanol

1045

C₁₀H₈

Azulene

¹A₁

C_2v

1046

C₁₀H₈

naphthalene

¹A_g

D_2h

1047

C₁₀H₁₀

bullvalene

1048

C₁₀H₂₂

Decane

¹A_G

C_2h

1049

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1050

C₁₂H₈

biphenylene

¹A_g

D_2h

1051

S₂F₁₀

disulphur decafluoride

1052

C₁₃H₁₀

Fluorene

1053

C₁₄H₁₄

Bibenzyl

¹A

C₂

1054

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1055

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1056

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1057

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH	Calcium monohydride	cah
45	CaH⁺	Calcium monohydride cation	cah+
46	ZnH	Zinc monohydride	znh
47	CaH₂	Calcium Hydride	cah2
48	ZnH₂	Zinc hydride	znh2
49	B	Boron atom	b
50	B^-	Boron atom anion	b-
51	B⁺	Boron atom cation	b+
52	BH^-	boron monohydride anion	bh-
53	BH⁺	boron monohydride cation	bh+
54	AlH	aluminum monohydride	alh
55	AlH^-	aluminum monohydride anion	alh-
56	AlH⁺	aluminum monohydride cation	alh+
57	BH₂	boron dihydride	bh2
58	BH₂^-	boron dihydride anion	bh2-
59	BH₂⁺	Boron dihydride cation	bh2+
60	AlH₂	aluminum dihydride	alh2
61	AlH₂^-	aluminum dihydride anion	alh2-
62	AlH₂⁺	aluminum dihydride cation	alh2+
63	BH₃^-	boron trihydride anion	bh3-
64	AlH₃⁺	aluminum trihydride cation	alh3+
65	AlH₄^-	Aluminum tetrahydride anion	alh4-
66	C^-	Carbon atom anion	c-
67	C⁺	Carbon atom cation	c+
68	Si	Silicon atom	si
69	Si⁺	Silicon atom cation	si+
70	Ti	Titanium atom	ti
71	Ti^-	Titanium atom anion	ti-
72	Ti⁺	Titanium atom cation	ti+
73	Sn	Tin atom	sn
74	Sn⁺	Tin cation	sn+
75	CH^-	methylidyne anion	ch-
76	CH⁺	Methylidyne cation	ch+
77	SiH^-	silicon monohydride anion	sih-
78	SiH₂^-	silicon dihydride anion	sih2-
79	SiH₂⁺	silicon dihydride cation	sih2+
80	GeH₂^-	germylene anion	geh2-
81	SiH₃^-	Silyl anion	sih3-
82	CD₄	methane-d4	cd4
83	CH₂D₂	methane-d2	ch2d2
84	CH₃D	methane-d	ch3d
85	CH₄⁺	Methane cation	ch4+
86	CHD₃	methane-d3	chd3
87	SiH₄⁺	Silane cation	sih4+
88	SnH₄	Stannane	snh4
89	N^-	Nitrogen atom anion	n-
90	N⁺	Nitrogen atom cation	n+
91	P^-	Phosphorus atom anion	p-
92	P⁺	Phosphorus atom cation	p+
93	Sb	Antimony atom	sb
94	NH	Imidogen	nh
95	NH^-	Imidogen anion	nh-
96	NH⁺	imidogen cation	nh+
97	PH^-	phosphorus monohydride anion	ph-
98	PH⁺	phosphorus monohydride cation	ph+
99	AsH⁺	Arsenic monohydride cation	ash+
100	SbH	Antimony monohydride	sbh
101	ND₂	Amidogen-d2	nd2
102	NH₂^-	amino anion	nh2-
103	PH₂	Phosphino radical	ph2
104	PH₂^-	Phosphino anion	ph2-
105	PH₂⁺	Phosphino cation	ph2+
106	AsH₂	Arsenic dihydride	ash2
107	AsH₂⁺	Arsenic dihydride cation	ash2+
108	ND₃	Ammonia-d3	nd3
109	SbH₃	Stibine	sbh3
110	O^-	Oxygen atom anion	o-
111	O⁺	Oxygen atom cation	o+
112	Cr	Chromium atom	cr
113	Te	Tellurium atom	te
114	Te⁺	Tellurium atom cation	te+
115	DO	Hydroxyl-d	od
116	DS	Mercapto-d	ds
117	TeH	Telluryl radical	teh
118	D₂O	Deuterium oxide	d2o
119	D₂S	Hydrogen sulfide-d2	d2s
120	H₂Te	Hydrogen Telluride	h2te
121	Mn	Manganese atom	mn
122	I	Iodine atom	iodine
123	I^-	Iodine atom anion	iodine-
124	I⁺	Iodine atom cation	iodine+
125	DF	Hydrofluoric acid-d	df
126	DCl	Hydrochloric acid-d	dcl
127	HI	Hydrogen iodide	hi
128	HI⁺	Hydrogen iodide cation	hi+
129	H₂F⁺	dihydrogen fluoride cation	h2f+
130	H₂I⁺	Iodonium	h2i+
131	Ne^-	Neon atom anion	ne-
132	Ne⁺	Neon atom cation	ne+
133	Ar	Argon atom	ar
134	Ar^-	Argon atom anion	ar-
135	Ar⁺	Argon atom cation	ar+
136	Fe	Iron atom	fe
137	Xe	Xenon atom	xe
138	NeH⁺	neon hydrogen cation	neh+
139	XeH⁺	Xenon, protonated	xeh+
140	Co	Cobalt atom	cobalt
141	Ni	Nickel atom	ni
142	Li₂	Lithium diatomic	li2
143	Li₂^-	lithium diatomic anion	li2-
144	NaLi^-	lithium sodium anion	lina-
145	NaLi⁺	lithium sodium cation	lina+
146	LiK	Lithium Potassium	lik
147	NaK	Sodium Potassium	nak
148	NaK⁺	Sodium Potassium diatomic cation	nak+
149	K₂	Potassium diatomic	k2
150	Cu₂	Copper diatomic	cu2
151	LiBe	Lithium Beryllium	libe
152	LiMg	Lithium magnesium	limg
153	NaBe	Sodium Beryllium	nabe
154	NaMg	Sodium Magnesium	namg
155	Be₂^-	Beryllium diatomic anion	be2-
156	Be₂⁺	Beryllium diatomic cation	be2+
157	Mg₂^-	magnesium diatomic anion	mg2-
158	Mg₂⁺	magnesium diatomic cation	mg2+
159	Ca₂	Calcium diatomic	ca2
160	B₂^-	Boron diatomic anion	b2-
161	Al₂	Aluminum diatomic	al2
162	Al₂^-	aluminum diatomic anion	al2-
163	Al₂⁺	aluminum diatomic cation	al2+
164	LiBH₄	Lithium borohydride	libh4
165	Al₂H₆	dialane	al2h6
166	LiC	Lithium Carbide	lic
167	CaC	Calcium monocarbide	cac
168	BC	boron monocarbide	bc
169	BC^-	boron monocarbide anion	bc-
170	BC⁺	boron monocarbide cation	bc+
171	C₂^-	carbon diatomic anion	c2-
172	SiC^-	silicon monocarbide anion	sic-
173	SiC⁺	silicon monocarbide cation	sic+
174	Si₂	Silicon diatomic	si2
175	Si₂^-	silcon diatomic anion	si2-
176	Si₂⁺	silcon diatomic cation	si2+
177	Ge₂	Germanium diatomic	ge2
178	C₂H⁺	Ethynyl cation	c2h+
179	ZnCH₂	Zinc methylene	znch2
180	CCH₂	vinylidene	vinylidene
181	CuCH₃	monomethyl copper	cuch3
182	ZnCH₃	Zinc monomethyl	znch3
183	CH₃CH	methylmethylene	ch3ch
184	CH₂SiH₂	silaethylene	ch2sih2
185	C₂H₅^-	Ethyl anion	c2h5-
186	C₂H₅⁺	Ethyl cation	c2h5+
187	C₂H₆⁺	ethane cation	c2h6+
188	CH₃SiH₃	methyl silane	ch3sih3
189	GeH₃CH₃	methyl germane	geh3ch3
190	C₂H₇⁺	Ethane, protonated	c2h7+
191	LiN⁺	Lithium Nitride cation	lin+
192	BeN	Beryllium mononitride	ben
193	BeN^-	Beryllium mononitride anion	ben-
194	BN^-	boron nitride anion	bn-
195	AlN^-	aluminum mononitride anion	aln-
196	AlN⁺	aluminum mononitride cation	aln+
197	GaN	Gallium mononitride	gan
198	BN⁺	boron nitride cation	bn+
199	AlN	Aluminum nitride	aln
200	CN⁺	Cyano cation	cn+
201	CP	Carbon monophosphide	cp
202	CP^-	carbon monophosphide anion	cp-
203	CP⁺	carbon monophosphide cation	cp+
204	SiN	Silicon nitride	sin
205	SiN^-	silicon mononitride anion	sin-
206	SiN⁺	silicon mononitride cation	sin+
207	SiP^-	Silicon monophosphide anion	sip-
208	SiP⁺	Silicon monophosphide cation	sip+
209	TiN	Titanium mononitride	tin
210	PN^-	phosphorus nitride anion	pn-
211	PN⁺	phosphorus nitride cation	pn+
212	P₂^-	phosphorus diatomic anion	p2-
213	P₂⁺	phosphorus diatomic cation	p2+
214	AsN	Arsenic mononitride	asn
215	AsP	Arsenic monophosphide	asp
216	SbN	Antimony nitride	sbn
217	As₂	Arsenic diatomic	as2
218	HNB	hydrogen nitrogen boron	hnb
219	HNC	hydrogen isocyanide	hnc
220	HCN^-	Hydrogen cyanide anion	hcn-
221	HCP	Phosphaethyne	hcp
222	NNH	Dinitrogen monohydride	nnh
223	HPO	Hydrogen phosphorus oxide	hpo
224	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
225	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
226	H₂CN⁺	hydrocyanonium cation	h2cn+
227	HCNH	methyleneazane	hcnh
228	HCNH⁺	N-protonated HCN	hcnh+
229	CH₂PH	Phosphaethene	ch3p
230	P₂H₄	Diphosphine	p2h4
231	CH₃PH₂	Methyl phosphine	ch3ph2
232	CH₃NH₃⁺	protonated methylamine	ch3nh3+
233	LiO^-	lithium oxide anion	lio-
234	LiO⁺	lithium oxide cation	lio+
235	NaO^-	sodium oxide anion	nao-
236	NaO⁺	sodium oxide cation	nao+
237	KO	Potassium monoxide	ko
238	KO⁺	Potassium monoxide cation	ko+
239	CuO	Copper Monoxide	cuo
240	BeO^-	Beryllium monoxide anion	beo-
241	BeO⁺	Beryllium monoxide cation	beo+
242	BeS	beryllium sulfide	bes
243	MgO	magnesium oxide	mgo
244	MgO^-	magnesium oxide anion	mgo-
245	MgO⁺	magnesium oxide cation	mgo+
246	CaO	Calcium monoxide	cao
247	MgS	magnesium sulfide	mgs
248	MgS^-	magnesium sulfide anion	mgs-
249	MgS⁺	magnesium sulfide cation	mgs+
250	CaS	Calcium sulfide	cas
251	ZnO	zinc monoxide	zno
252	ZnS	Zinc sulfide	zns
253	BeS^-	Beryllium monosulfide anion	bes-
254	BeS⁺	Beryllium monosulfide cation	bes+
255	BO^-	boron monoxide anion	bo-
256	AlO	Aluminum monoxide	alo
257	AlO^-	Aluminum monoxide anion	alo-
258	AlO⁺	aluminum monoxide cation	alo+
259	BS	boron sulfide	bs
260	BS^-	boron monosulfide anion	bs-
261	BS⁺	boron monosulfide cation	bs+
262	AlS	Aluminum sulfide	als
263	AlS^-	aluminum monosulfide anion	als-
264	AlS⁺	aluminum monosulfide cation	als+
265	BO⁺	boron monoxide cation	bo+
266	CS	carbon monosulfide	cs
267	CS^-	carbon monosulfide anion	cs-
268	CS⁺	carbon monosulfide cation	cs+
269	SiO^-	silicon monoxide anion	sio-
270	SiO⁺	silicon monoxide cation	sio+
271	SiS^-	silicon monosulfide anion	sis-
272	SiS⁺	silicon monosulfide cation	sis+
273	CSe^-	Carbon monoselenide anion	cse-
274	CSe⁺	Carbon monoselenide cation	cse+
275	NS^-	nitrogen sulfide anion	ns-
276	NS⁺	nitrogen sulfide cation	ns+
277	PO^-	phosphorus monoxide anion	po-
278	PO⁺	phosphorus monoxide cation	po+
279	PS^-	phosphorus monosulfide anion	ps-
280	PS⁺	phosphorus monosulfide cation	ps+
281	AsO	Arsenic monoxide	aso
282	SO^-	sulfur monoxide anion	so-
283	S₂^-	sulfur diatomic anion	s2-
284	S₂⁺	sulfur diatomic cation	s2+
285	SeO^-	selenium monoxide anion	seo-
286	SeO⁺	selenium monoxide cation	seo+
287	SeS	Selenium monosulfide	ses
288	SeS^-	selenium monosulfide anion	ses-
289	SeS⁺	selenium monosulfide cation	ses+
290	TeO	Tellurium monoxide	teo
291	Se₂^-	selenium diatomic anion	se2-
292	Se₂⁺	selenium diatomic cation	se2+
293	Te₂	Tellurium diatomic	te2
294	NaOH	sodium hydroxide	naoh
295	KOH	Potassium hydroxide	koh
296	MgOH	magnesium hydroxide	mgoh
297	CaOH	Calcium monohydroxide	caoh
298	HCS	Thioformyl radical	hcs
299	HCS^-	Thioformyl anion	hcs-
300	HCS⁺	Thioformyl cation	hcs+
301	HNO^-	Nitrosyl hydride anion	hno-
302	HNS	Sulfur imide	hns
303	HNS^-	Sulfur imide anion	hns-
304	HO₂^-	Hydroperoxy anion	ho2-
305	HS₂	Thiosulfeno radical	hs2
306	HOCH	hydroxycarbene	hoch
307	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
308	CH₃O	Methoxy radical	ch3o
309	CH₃S	thiomethoxy	ch3s
310	NH₃O	Ammonia Oxide	nh3o
311	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
312	CH₃SeH	Methane selenol	ch3seh
313	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
314	H₂ONH₃	Water Ammonia Dimer	h2onh3
315	LiCl^-	lithium chloride anion	licl-
316	LiCl⁺	lithium chloride cation	licl+
317	NaF^-	sodium fluoride anion	naf-
318	KF	Potassium Fluoride	kf
319	NaCl^-	sodium chloride anion	nacl-
320	NaCl⁺	sodium chloride cation	nacl+
321	KCl	Potassium Chloride	kcl
322	CuF	Copper monofluoride	cuf
323	LiBr^-	lithium bromide anion	libr-
324	LiBr⁺	lithium bromide cation	libr+
325	CuCl	Copper monochloride	cucl
326	NaBr	Sodium Bromide	nabr
327	NaBr^-	sodium bromide anion	nabr-
328	NaBr⁺	sodium bromide cation	nabr+
329	KBr	Potassium Bromide	kbr
330	LiI	Lithium Iodide	lii
331	NaI	Sodium Iodide	nai
332	KI	Potassium Iodide	ki
333	LiF^-	lithium fluoride anion	lif-
334	BeF	Beryllium monofluoride	bef
335	BeF^-	Beryllium monofluoride anion	bef-
336	BeF⁺	Beryllium monofluoride cation	bef+
337	BeCl	beryllium monochloride	becl
338	MgF	Magnesium monofluoride	mgf
339	MgF^-	magnesium fluoride anion	mgf-
340	CaF	Calcium monofluoride	caf
341	MgCl	magnesium monochloride	mgcl
342	MgCl^-	magnesium monochloride anion	mgcl-
343	MgCl⁺	magnesium monochloride cation	mgcl+
344	CaCl	calcium monochloride	cacl
345	ZnF^-	Zinc monofluoride anion	znf-
346	ZnF⁺	Zinc monofluoride cation	znf+
347	ZnCl	Zinc monochloride	zncl
348	CaBr	Calcium monobromide	cabr
349	BeCl^-	beryllium monochloride anion	becl-
350	BeCl⁺	beryllium monochloride cation	becl+
351	BF^-	Boron monofluoride anion	bf-
352	BF⁺	Boron monofluoride cation	bf+
353	AlF^-	Aluminum monofluoride anion	alf-
354	AlF⁺	Aluminum monofluoride cation	alf+
355	BCl	boron monochloride	bcl
356	BCl^-	boron monochloride anion	bcl-
357	BCl⁺	boron monochloride cation	bcl+
358	AlCl^-	aluminum monochloride anion	alcl-
359	AlCl⁺	aluminum monochloride cation	alcl+
360	BBr	Boron monobromide	bbr
361	AlI	Aluminum monoiodide	ali
362	CF^-	carbon monofluoride anion	cf-
363	CF⁺	carbon monofluoride cation	cf+
364	CCl	carbon monochloride	ccl
365	CCl^-	carbon monochloride anion	ccl-
366	CCl⁺	carbon monochloride cation	ccl+
367	SiF^-	silicon monofluoride anion	sif-
368	SiCl^-	silicon monochloride anion	sicl-
369	SiCl⁺	silicon monochloride cation	sicl+
370	NF	nitrogen fluoride	nf
371	NF^-	nitrogen monofluorine anion	nf-
372	NF⁺	nitrogen monofluoirde cation	nf+
373	NCl^-	nitrogen monochloride anion	ncl-
374	NCl⁺	nitrogen monochloride cation	ncl+
375	PF	phosphorus monofluoride	pf
376	PF^-	phosphorus monofluoride anion	pf-
377	PF⁺	phosphorus monofluoride cation	pf+
378	PCl	phosphorus chloride	pcl
379	PCl^-	phosphorus monochloride anion	pcl-
380	PCl⁺	phosphorus monochloride cation	pcl+
381	NBr	nitrogen monobromide	nbr
382	SbF	Antimony monofluoride	sbf
383	SbCl	Antimony monochloride	sbcl
384	FO^-	flourine oxide anion	fo-
385	FO⁺	fluorine monoxide cation	fo+
386	ClO^-	chlorine monoxide anion	clo-
387	SF^-	sulfur monofluoride anion	sf-
388	SCl^-	sulfur monochloride anion	scl-
389	BrO^-	Bromine monoxide anion	bro-
390	IO	Iodine monoxide	io
391	ClF^-	clorine monofluoride anion	clf-
392	BrF^-	bromine fluoride anion	brf-
393	BrF⁺	bromine fluoride cation	brf+
394	BrCl^-	bromine chloride anion	brcl-
395	BrCl⁺	bromine chloride cation	brcl+
396	IF	Iodine monofluoride	if
397	ICl	Iodine monochloride	icl
398	IBr	Iodine monobromide	ibr
399	I₂	Iodine diatomic	i2
400	I₂⁺	Iodine diatomic cation	i2+
401	HCCl	Chloromethylene	hccl
402	CHBr	bromomethylene	chbr
403	DOCl	Hypochlorous acid-d	docl
404	HOBr⁺	Hypobromous acid cation	hobr+
405	HOI	Hypoiodous acid	hoi
406	FHF	Hydrogen difluoride	fhf
407	FHF^-	Hydrogen difluoride anion	fhf-
408	NH₂F	monofluoroamine	nh2f
409	H₂F₂	Hydrogen fluoride dimer	h2f2
410	CD₃F	methylfluoride-d3	cd3f
411	CD₃Cl	methyl chloride d3	cd3cl
412	CH₃I	methyl iodide	ch3i
413	SiH₃I	Silyl Iodide	sih3i
414	Ne₂	Neon diatomic	ne2
415	C₃⁺	carbon trimer cation	c3+
416	C₃H₃	Propargyl radical	propargyl
417	C₃H₃^-	Propargyl anion	c3h3-
418	C₃H₃⁺	cyclopropenyl cation	cpr+
419	C₃H₃⁺	Propargyl cation	c3h3+
420	C₃H₅⁺	Allyl cation	allyl+
421	CH₃CHCH	1-propenyl radical	ch3chch
422	Zn(CH₃)₂	dimethyl zinc	dmz
423	SiH₂(CH₃)₂	dimethylsilane	dms
424	KCN	Potassium cyanide	kcn
425	CuCN	Copper cyanide	cucn
426	N₃^-	azide anion	n3-
427	HCNN	diazomethyl radical	hcnn
428	CH₂N₂	diazirine	ch2n2
429	CH₂NN	diazomethane	ch2nn
430	CH₃CN⁺	Acetonitrile cation	ch3cn+
431	CH₃NC	methyl isocyanide	ch3nc
432	CH₃CHN	methylmethaniminyl radical	ch3chn
433	NHCHNH₂	aminomethanimine	cn2h4
434	C₂H₅N	Aziridine	c2h5n
435	CH₂CHNH₂	aminoethene	aminoethene
436	CH₂NCH₃	N-methylmethanimine	nmm
437	NH₂BHNH₂	diaminoborane	nh2bhnh2
438	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
439	CH₃NHCH₃	Dimethylamine	ch3nhch3
440	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
441	Li₂O⁺	dilithium oxide cation	li2o+
442	CNO^-	fulminate	cno-
443	NCO^-	cyanate	nco-
444	SCN	thiocyanato radical	scn
445	SCN^-	thiocyanide anion	scn-
446	BO₂	Boron dioxide	bo2
447	BO₂^-	Boron dioxide anion	bo2-
448	BO₂⁺	Boron dioxide cation	bo2+
449	N₂O⁺	Nitrous oxide cation	n2o+
450	NNS	Nitrogen sulfide	nns
451	PPO	Phosphorus oxide phosphide	ppo
452	CO₂^-	Carbon dioxide anion	co2-
453	CO₂⁺	Carbon dioxide cation	co2+
454	OCS⁺	Carbonyl sulfide cation	cos+
455	SiO₂	silicon dioxide	sio2
456	CS₂^-	Carbon disulfide anion	cs2-
457	CS₂⁺	Carbon disulfide cation	cs2+
458	GeS₂	Germanium disulfide	ges2
459	SCTe	Carbon sulfide Telluride	scte
460	NO₂^-	Nitrogen dioxide anion	no2-
461	PO₂	Phosphorus dioxide	po2
462	PO₂^-	Phosphorus dioxide anion	po2-
463	PO₂⁺	Phosphorus dioxide cation	po2+
464	AsO₂	Aresenic dioxide	aso2
465	O₃^-	Ozone anion	o3-
466	O₃⁺	Ozone cation	o3+
467	SO₂^-	Sulfur dioxide anion	so2-
468	SO₂⁺	Sulfur dioxide cation	so2+
469	S₃^-	Sulfur trimer anion	s3-
470	TeO₂	Tellurium Dioxide	teo2
471	CS₂H⁺	Carbon disulfide, protonated	cs2h+
472	HNCO	Isocyanic acid	hnco
473	HOCN	cyanic acid	hocn
474	HCO₂^-	formate anion	hco2-
475	HNNO	nitrosoazane	hnno
476	HCOO	formate neutral radical	hcoo
477	HOCO⁺	Hydrocarboxyl cation	hoco+
478	HNO₂	Nitrous acid	hno2
479	HNO₂⁺	nitrous acid cation	hno2+
480	CH₂CO⁺	Ketene cation	ch2co+
481	HCCOH	ethynol	hccoh
482	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
483	CH₂O₂	Dioxirane	diox
484	H₂O₃	Hydrogen trioxide	h2o3
485	NaOCH₃	Sodium methoxide	naoch3
486	CH₂CHO	Vinyloxy radical	ch2cho
487	CH₃CO	Acetyl radical	ch3co
488	CH₃CO^-	Acetyl anion	ch3co-
489	CH₃CO⁺	acetyl cation	ch3co+
490	CHONH₂	formamide	formamide
491	CH₂OOH	CH2OOH radical	ch2ooh
492	CH₃OO	methylperoxy radical	ch3oo
493	CH₃OO^-	methylperoxy anion	ch3oo-
494	CH₃OO⁺	methylperoxy cation	ch3oo+
495	CH₂CHOH	ethenol	ch2choh
496	H₂CONH₂⁺	protonated formamide	h2conh2+
497	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
498	CH₂(OH)₂	methanediol	ch2o2h2
499	CH₃OOH	Methyl peroxide	ch3ooh
500	H₂OH₂CO	water formaldehyde dimer	h2oh2co

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

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

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

100

SbH

Antimony monohydride

sbh

101

ND₂

Amidogen-d2

nd2

102

NH₂^-

amino anion

nh2-

103

PH₂

Phosphino radical

ph2

104

PH₂^-

Phosphino anion

ph2-

105

PH₂⁺

Phosphino cation

ph2+

106

AsH₂

Arsenic dihydride

ash2

107

AsH₂⁺

Arsenic dihydride cation

ash2+

108

ND₃

Ammonia-d3

nd3

109

SbH₃

Stibine

sbh3

110

O^-

Oxygen atom anion

111

O⁺

Oxygen atom cation

112

Chromium atom

113

Tellurium atom

114

Te⁺

Tellurium atom cation

te+

115

Hydroxyl-d

116

Mercapto-d

117

TeH

Telluryl radical

teh

118

D₂O

Deuterium oxide

d2o

119

D₂S

Hydrogen sulfide-d2

d2s

120

H₂Te

Hydrogen Telluride

h2te

121

Manganese atom

122

Iodine atom

iodine

123

I^-

Iodine atom anion

iodine-

124

I⁺

Iodine atom cation

iodine+

125

Hydrofluoric acid-d

126

DCl

Hydrochloric acid-d

dcl

127

Hydrogen iodide

128

HI⁺

Hydrogen iodide cation

hi+

129

H₂F⁺

dihydrogen fluoride cation

h2f+

130

H₂I⁺

Iodonium

h2i+

131

Ne^-

Neon atom anion

ne-

132

Ne⁺

Neon atom cation

ne+

133

Argon atom

134

Ar^-

Argon atom anion

ar-

135

Ar⁺

Argon atom cation

ar+

136

Iron atom

137

Xenon atom

138

NeH⁺

neon hydrogen cation

neh+

139

XeH⁺

Xenon, protonated

xeh+

140

Cobalt atom

cobalt

141

Nickel atom

142

Li₂

Lithium diatomic

li2

143

Li₂^-

lithium diatomic anion

li2-

144

NaLi^-

lithium sodium anion

lina-

145

NaLi⁺

lithium sodium cation

lina+

146

LiK

Lithium Potassium

lik

147

NaK

Sodium Potassium

nak

148

NaK⁺

Sodium Potassium diatomic cation

nak+

149

K₂

Potassium diatomic

150

Cu₂

Copper diatomic

cu2

151

LiBe

Lithium Beryllium

libe

152

LiMg

Lithium magnesium

limg

153

NaBe

Sodium Beryllium

nabe

154

NaMg

Sodium Magnesium

namg

155

Be₂^-

Beryllium diatomic anion

be2-

156

Be₂⁺

Beryllium diatomic cation

be2+

157

Mg₂^-

magnesium diatomic anion

mg2-

158

Mg₂⁺

magnesium diatomic cation

mg2+

159

Ca₂

Calcium diatomic

ca2

160

B₂^-

Boron diatomic anion

b2-

161

Al₂

Aluminum diatomic

al2

162

Al₂^-

aluminum diatomic anion

al2-

163

Al₂⁺

aluminum diatomic cation

al2+

164

LiBH₄

Lithium borohydride

libh4

165

Al₂H₆

dialane

al2h6

166

LiC

Lithium Carbide

lic

167

CaC

Calcium monocarbide

cac

168

boron monocarbide

169

BC^-

boron monocarbide anion

bc-

170

BC⁺

boron monocarbide cation

bc+

171

C₂^-

carbon diatomic anion

c2-

172

SiC^-

silicon monocarbide anion

sic-

173

SiC⁺

silicon monocarbide cation

sic+

174

Si₂

Silicon diatomic

si2

175

Si₂^-

silcon diatomic anion

si2-

176

Si₂⁺

silcon diatomic cation

si2+

177

Ge₂

Germanium diatomic

ge2

178

C₂H⁺

Ethynyl cation

c2h+

179

ZnCH₂

Zinc methylene

znch2

180

CCH₂

vinylidene

181

CuCH₃

monomethyl copper

cuch3

182

ZnCH₃

Zinc monomethyl

znch3

183

CH₃CH

methylmethylene

ch3ch

184

CH₂SiH₂

silaethylene

ch2sih2

185

C₂H₅^-

Ethyl anion

c2h5-

186

C₂H₅⁺

Ethyl cation

c2h5+

187

C₂H₆⁺

ethane cation

c2h6+

188

CH₃SiH₃

methyl silane

ch3sih3

189

GeH₃CH₃

methyl germane

geh3ch3

190

C₂H₇⁺

Ethane, protonated

c2h7+

191

LiN⁺

Lithium Nitride cation

lin+

192

BeN

Beryllium mononitride

ben

193

BeN^-

Beryllium mononitride anion

ben-

194

BN^-

boron nitride anion

bn-

195

AlN^-

aluminum mononitride anion

aln-

196

AlN⁺

aluminum mononitride cation

aln+

197

GaN

Gallium mononitride

gan

198

BN⁺

boron nitride cation

bn+

199

AlN

Aluminum nitride

aln

200

CN⁺

Cyano cation

cn+

201

Carbon monophosphide

202

CP^-

carbon monophosphide anion

cp-

203

CP⁺

carbon monophosphide cation

cp+

204

SiN

Silicon nitride

sin

205

SiN^-

silicon mononitride anion

sin-

206

SiN⁺

silicon mononitride cation

sin+

207

SiP^-

Silicon monophosphide anion

sip-

208

SiP⁺

Silicon monophosphide cation

sip+

209

TiN

Titanium mononitride

tin

210

PN^-

phosphorus nitride anion

pn-

211

PN⁺

phosphorus nitride cation

pn+

212

P₂^-

phosphorus diatomic anion

p2-

213

P₂⁺

phosphorus diatomic cation

p2+

214

AsN

Arsenic mononitride

asn

215

AsP

Arsenic monophosphide

asp

216

SbN

Antimony nitride

sbn

217

As₂

Arsenic diatomic

as2

218

HNB

hydrogen nitrogen boron

hnb

219

HNC

hydrogen isocyanide

hnc

220

HCN^-

Hydrogen cyanide anion

hcn-

221

HCP

Phosphaethyne

hcp

222

NNH

Dinitrogen monohydride

nnh

223

HPO

Hydrogen phosphorus oxide

hpo

224

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

225

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

226

H₂CN⁺

hydrocyanonium cation

h2cn+

227

HCNH

methyleneazane

hcnh

228

HCNH⁺

N-protonated HCN

hcnh+

229

CH₂PH

Phosphaethene

ch3p

230

P₂H₄

Diphosphine

p2h4

231

CH₃PH₂

Methyl phosphine

ch3ph2

232

CH₃NH₃⁺

protonated methylamine

ch3nh3+

233

LiO^-

lithium oxide anion

lio-

234

LiO⁺

lithium oxide cation

lio+

235

NaO^-

sodium oxide anion

nao-

236

NaO⁺

sodium oxide cation

nao+

237

Potassium monoxide

238

KO⁺

Potassium monoxide cation

ko+

239

CuO

Copper Monoxide

cuo

240

BeO^-

Beryllium monoxide anion

beo-

241

BeO⁺

Beryllium monoxide cation

beo+

242

BeS

beryllium sulfide

bes

243

MgO

magnesium oxide

mgo

244

MgO^-

magnesium oxide anion

mgo-

245

MgO⁺

magnesium oxide cation

mgo+

246

CaO

Calcium monoxide

cao

247

MgS

magnesium sulfide

mgs

248

MgS^-

magnesium sulfide anion

mgs-

249

MgS⁺

magnesium sulfide cation

mgs+

250

CaS

Calcium sulfide

cas

251

ZnO

zinc monoxide

zno

252

ZnS

Zinc sulfide

zns

253

BeS^-

Beryllium monosulfide anion

bes-

254

BeS⁺

Beryllium monosulfide cation

bes+

255

BO^-

boron monoxide anion

bo-

256

AlO

Aluminum monoxide

alo

257

AlO^-

Aluminum monoxide anion

alo-

258

AlO⁺

aluminum monoxide cation

alo+

259

boron sulfide

260

BS^-

boron monosulfide anion

bs-

261

BS⁺

boron monosulfide cation

bs+

262

AlS

Aluminum sulfide

als

263

AlS^-

aluminum monosulfide anion

als-

264

AlS⁺

aluminum monosulfide cation

als+

265

BO⁺

boron monoxide cation

bo+

266

carbon monosulfide

267

CS^-

carbon monosulfide anion

cs-

268

CS⁺

carbon monosulfide cation

cs+

269

SiO^-

silicon monoxide anion

sio-

270

SiO⁺

silicon monoxide cation

sio+

271

SiS^-

silicon monosulfide anion

sis-

272

SiS⁺

silicon monosulfide cation

sis+

273

CSe^-

Carbon monoselenide anion

cse-

274

CSe⁺

Carbon monoselenide cation

cse+

275

NS^-

nitrogen sulfide anion

ns-

276

NS⁺

nitrogen sulfide cation

ns+

277

PO^-

phosphorus monoxide anion

po-

278

PO⁺

phosphorus monoxide cation

po+

279

PS^-

phosphorus monosulfide anion

ps-

280

PS⁺

phosphorus monosulfide cation

ps+

281

AsO

Arsenic monoxide

aso

282

SO^-

sulfur monoxide anion

so-

283

S₂^-

sulfur diatomic anion

s2-

284

S₂⁺

sulfur diatomic cation

s2+

285

SeO^-

selenium monoxide anion

seo-

286

SeO⁺

selenium monoxide cation

seo+

287

SeS

Selenium monosulfide

ses

288

SeS^-

selenium monosulfide anion

ses-

289

SeS⁺

selenium monosulfide cation

ses+

290

TeO

Tellurium monoxide

teo

291

Se₂^-

selenium diatomic anion

se2-

292

Se₂⁺

selenium diatomic cation

se2+

293

Te₂

Tellurium diatomic

te2

294

NaOH

sodium hydroxide

naoh

295

KOH

Potassium hydroxide

koh

296

MgOH

magnesium hydroxide

mgoh

297

CaOH

Calcium monohydroxide

caoh

298

HCS

Thioformyl radical

hcs

299

HCS^-

Thioformyl anion

hcs-

300

HCS⁺

Thioformyl cation

hcs+

301

HNO^-

Nitrosyl hydride anion

hno-

302

HNS

Sulfur imide

hns

303

HNS^-

Sulfur imide anion

hns-

304

HO₂^-

Hydroperoxy anion

ho2-

305

HS₂

Thiosulfeno radical

hs2

306

HOCH

hydroxycarbene

hoch

307

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

308

CH₃O

Methoxy radical

ch3o

309

CH₃S

thiomethoxy

ch3s

310

NH₃O

Ammonia Oxide

nh3o

311

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

312

CH₃SeH

Methane selenol

ch3seh

313

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

314

H₂ONH₃

Water Ammonia Dimer

h2onh3

315

LiCl^-

lithium chloride anion

licl-

316

LiCl⁺

lithium chloride cation

licl+

317

NaF^-

sodium fluoride anion

naf-

318

Potassium Fluoride

319

NaCl^-

sodium chloride anion

nacl-

320

NaCl⁺

sodium chloride cation

nacl+

321

KCl

Potassium Chloride

kcl

322

CuF

Copper monofluoride

cuf

323

LiBr^-

lithium bromide anion

libr-

324

LiBr⁺

lithium bromide cation

libr+

325

CuCl

Copper monochloride

cucl

326

NaBr

Sodium Bromide

nabr

327

NaBr^-

sodium bromide anion

nabr-

328

NaBr⁺

sodium bromide cation

nabr+

329

KBr

Potassium Bromide

kbr

330

LiI

Lithium Iodide

lii

331

NaI

Sodium Iodide

nai

332

Potassium Iodide

333

LiF^-

lithium fluoride anion

lif-

334

BeF

Beryllium monofluoride

bef

335

BeF^-

Beryllium monofluoride anion

bef-

336

BeF⁺

Beryllium monofluoride cation

bef+

337

BeCl

beryllium monochloride

becl

338

MgF

Magnesium monofluoride

mgf

339

MgF^-

magnesium fluoride anion

mgf-

340

CaF

Calcium monofluoride

caf

341

MgCl

magnesium monochloride

mgcl

342

MgCl^-

magnesium monochloride anion

mgcl-

343

MgCl⁺

magnesium monochloride cation

mgcl+

344

CaCl

calcium monochloride

cacl

345

ZnF^-

Zinc monofluoride anion

znf-

346

ZnF⁺

Zinc monofluoride cation

znf+

347

ZnCl

Zinc monochloride

zncl

348

CaBr

Calcium monobromide

cabr

349

BeCl^-

beryllium monochloride anion

becl-

350

BeCl⁺

beryllium monochloride cation

becl+

351

BF^-

Boron monofluoride anion

bf-

352

BF⁺

Boron monofluoride cation

bf+

353

AlF^-

Aluminum monofluoride anion

alf-

354

AlF⁺

Aluminum monofluoride cation

alf+

355

BCl

boron monochloride

bcl

356

BCl^-

boron monochloride anion

bcl-

357

BCl⁺

boron monochloride cation

bcl+

358

AlCl^-

aluminum monochloride anion

alcl-

359

AlCl⁺

aluminum monochloride cation

alcl+

360

BBr

Boron monobromide

bbr

361

AlI

Aluminum monoiodide

ali

362

CF^-

carbon monofluoride anion

cf-

363

CF⁺

carbon monofluoride cation

cf+

364

CCl

carbon monochloride

ccl

365

CCl^-

carbon monochloride anion

ccl-

366

CCl⁺

carbon monochloride cation

ccl+

367

SiF^-

silicon monofluoride anion

sif-

368

SiCl^-

silicon monochloride anion

sicl-

369

SiCl⁺

silicon monochloride cation

sicl+

370

nitrogen fluoride

371

NF^-

nitrogen monofluorine anion

nf-

372

NF⁺

nitrogen monofluoirde cation

nf+

373

NCl^-

nitrogen monochloride anion

ncl-

374

NCl⁺

nitrogen monochloride cation

ncl+

375

phosphorus monofluoride

376

PF^-

phosphorus monofluoride anion

pf-

377

PF⁺

phosphorus monofluoride cation

pf+

378

PCl

phosphorus chloride

pcl

379

PCl^-

phosphorus monochloride anion

pcl-

380

PCl⁺

phosphorus monochloride cation

pcl+

381

NBr

nitrogen monobromide

nbr

382

SbF

Antimony monofluoride

sbf

383

SbCl

Antimony monochloride

sbcl

384

FO^-

flourine oxide anion

fo-

385

FO⁺

fluorine monoxide cation

fo+

386

ClO^-

chlorine monoxide anion

clo-

387

SF^-

sulfur monofluoride anion

sf-

388

SCl^-

sulfur monochloride anion

scl-

389

BrO^-

Bromine monoxide anion

bro-

390

Iodine monoxide

391

ClF^-

clorine monofluoride anion

clf-

392

BrF^-

bromine fluoride anion

brf-

393

BrF⁺

bromine fluoride cation

brf+

394

BrCl^-

bromine chloride anion

brcl-

395

BrCl⁺

bromine chloride cation

brcl+

396

Iodine monofluoride

397

ICl

Iodine monochloride

icl

398

IBr

Iodine monobromide

ibr

399

I₂

Iodine diatomic

400

I₂⁺

Iodine diatomic cation

i2+

401

HCCl

Chloromethylene

hccl

402

CHBr

bromomethylene

chbr

403

DOCl

Hypochlorous acid-d

docl

404

HOBr⁺

Hypobromous acid cation

hobr+

405

HOI

Hypoiodous acid

hoi

406

FHF

Hydrogen difluoride

fhf

407

FHF^-

Hydrogen difluoride anion

fhf-

408

NH₂F

monofluoroamine

nh2f

409

H₂F₂

Hydrogen fluoride dimer

h2f2

410

CD₃F

methylfluoride-d3

cd3f

411

CD₃Cl

methyl chloride d3

cd3cl

412

CH₃I

methyl iodide

ch3i

413

SiH₃I

Silyl Iodide

sih3i

414

Ne₂

Neon diatomic

ne2

415

C₃⁺

carbon trimer cation

c3+

416

C₃H₃

Propargyl radical

propargyl

417

C₃H₃^-

Propargyl anion

c3h3-

418

C₃H₃⁺

cyclopropenyl cation

cpr+

419

C₃H₃⁺

Propargyl cation

c3h3+

420

C₃H₅⁺

Allyl cation

allyl+

421

CH₃CHCH

1-propenyl radical

ch3chch

422

Zn(CH₃)₂

dimethyl zinc

dmz

423

SiH₂(CH₃)₂

dimethylsilane

dms

424

KCN

Potassium cyanide

kcn

425

CuCN

Copper cyanide

cucn

426

N₃^-

azide anion

n3-

427

HCNN

diazomethyl radical

hcnn

428

CH₂N₂

diazirine

ch2n2

429

CH₂NN

diazomethane

ch2nn

430

CH₃CN⁺

Acetonitrile cation

ch3cn+

431

CH₃NC

methyl isocyanide

ch3nc

432

CH₃CHN

methylmethaniminyl radical

ch3chn

433

NHCHNH₂

aminomethanimine

cn2h4

434

C₂H₅N

Aziridine

c2h5n

435

CH₂CHNH₂

aminoethene

436

CH₂NCH₃

N-methylmethanimine

nmm

437

NH₂BHNH₂

diaminoborane

nh2bhnh2

438

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

439

CH₃NHCH₃

Dimethylamine

ch3nhch3

440

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

441

Li₂O⁺

dilithium oxide cation

li2o+

442

CNO^-

fulminate

cno-

443

NCO^-

cyanate

nco-

444

SCN

thiocyanato radical

scn

445

SCN^-

thiocyanide anion

scn-

446

BO₂

Boron dioxide

bo2

447

BO₂^-

Boron dioxide anion

bo2-

448

BO₂⁺

Boron dioxide cation

bo2+

449

N₂O⁺

Nitrous oxide cation

n2o+

450

NNS

Nitrogen sulfide

nns

451

PPO

Phosphorus oxide phosphide

ppo

452

CO₂^-

Carbon dioxide anion

co2-

453

CO₂⁺

Carbon dioxide cation

co2+

454

OCS⁺

Carbonyl sulfide cation

cos+

455

SiO₂

silicon dioxide

sio2

456

CS₂^-

Carbon disulfide anion

cs2-

457

CS₂⁺

Carbon disulfide cation

cs2+

458

GeS₂

Germanium disulfide

ges2

459

SCTe

Carbon sulfide Telluride

scte

460

NO₂^-

Nitrogen dioxide anion

no2-

461

PO₂

Phosphorus dioxide

po2

462

PO₂^-

Phosphorus dioxide anion

po2-

463

PO₂⁺

Phosphorus dioxide cation

po2+

464

AsO₂

Aresenic dioxide

aso2

465

O₃^-

Ozone anion

o3-

466

O₃⁺

Ozone cation

o3+

467

SO₂^-

Sulfur dioxide anion

so2-

468

SO₂⁺

Sulfur dioxide cation

so2+

469

S₃^-

Sulfur trimer anion

s3-

470

TeO₂

Tellurium Dioxide

teo2

471

CS₂H⁺

Carbon disulfide, protonated

cs2h+

472

HNCO

Isocyanic acid

hnco

473

HOCN

cyanic acid

hocn

474

HCO₂^-

formate anion

hco2-

475

HNNO

nitrosoazane

hnno

476

HCOO

formate neutral radical

hcoo

477

HOCO⁺

Hydrocarboxyl cation

hoco+

478

HNO₂

Nitrous acid

hno2

479

HNO₂⁺

nitrous acid cation

hno2+

480

CH₂CO⁺

Ketene cation

ch2co+

481

HCCOH

ethynol

hccoh

482

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

483

CH₂O₂

Dioxirane

diox

484

H₂O₃

Hydrogen trioxide

h2o3

485

NaOCH₃

Sodium methoxide

naoch3

486

CH₂CHO

Vinyloxy radical

ch2cho

487

CH₃CO

Acetyl radical

ch3co

488

CH₃CO^-

Acetyl anion

ch3co-

489

CH₃CO⁺

acetyl cation

ch3co+

490

CHONH₂

formamide

491

CH₂OOH

CH2OOH radical

ch2ooh

492

CH₃OO

methylperoxy radical

ch3oo

493

CH₃OO^-

methylperoxy anion

ch3oo-

494

CH₃OO⁺

methylperoxy cation

ch3oo+

495

CH₂CHOH

ethenol

ch2choh

496

H₂CONH₂⁺

protonated formamide

h2conh2+

497

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

498

CH₂(OH)₂

methanediol

ch2o2h2

499

CH₃OOH

Methyl peroxide

ch3ooh

500

H₂OH₂CO

water formaldehyde dimer

h2oh2co

501

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

502

CH₃CH₂O

Ethoxy radical

ethoxy

503

CH₃OCH₂

methoxymethyl radical

ch3och2

504

CH₃OHH₂O

methanol water dimer

ch3ohh2o

505

H₂OCH₃OH

water methanol dimer

h2och3oh

506

ZnF₂

Zinc difluoride

znf2

507

FCN

Cyanogen fluoride

fcn

508

ClCN

chlorocyanogen

clcn

509

ICN

Cyanogen iodide

icn

510

BeF₂

Beryllium fluoride

bef2

511

MgF₂

Magnesium fluoride

mgf2

512

BeCl₂

Beryllium chloride

becl2

513

MgCl₂

Magnesium dichloride

mgcl2

514

CaCl₂

Calcium Chloride

cacl2

515

ZnCl₂

Zinc dichloride

zncl2

516

CaBr₂

Calcium dibromide

cabr2

517

CaF₂

Calcium difluoride

caf2

518

BrNO

Nitrosyl bromide

brno

519

INO

Nitrosyl iodide

ino

520

CF₂^-

Difluoromethylene anion

cf2-

521

CF₂⁺

Difluoromethylene cation

cf2+

522

CCl₂

dichloromethylene

ccl2

523

CCl₂^-

dichloromethylene anion

ccl2-

524

CCl₂⁺

dichloromethylene cation

ccl2+

525

SiCl₂

Dichlorosilylene

sicl2

526

GeF₂

Germanium difluoride

gef2

527

FOO

Dioxygen monofluoride radical

foo

528

ClOO

chloroperoxy radical

cloo

529

ClOO⁺

chloroperoxy cation

cloo+

530

OClO⁺

Chlorine dioxide cation

oclo+

531

ClS₂

Sulfur chloride

cls2

532

NF₂

Difluoroamino radical

nf2

533

NF₂⁺

Difluoroamino cation

nf2+

534

F₂O

Difluorine monoxide

f2o

535

SF₂^-

sulfur difluoride anion

sf2-

536

SF₂⁺

sulfur difluoride cation

sf2+

537

Cl₂O

Dichlorine monoxide

cl2o

538

BrOCl

Bromine hypochlorite

brocl

539

BrOBr

Bromine oxide

brobr

540

F₃^-

trifluoride anion

f3-

541

Cl₃^-

trichloride anion

cl3-

542

I₃^-

triiodide

i3-

543

HCCF⁺

fluoroacetylene cation

hccf+

544

HFCO

formyl fluoride

hfco

545

COHCl

Formyl chloride

cohcl

546

COHBr

Formyl bromide

cohbr

547

BHF₂

Difluoroborane

bhf2

548

BHCl₂

Borane, dichloro-

bhcl2

549

HOClO

Chlorous acid

hoclo

550

CH₂FCl

fluorochloromethane

ch2fcl

551

CH₂FI

fluoroiodomethane

ch2fi

552

CH₂ClI

chloroiodomethane

ch2cli

553

CH₂BrI

bromoiodomethane

ch2bri

554

CH₂I₂

Diiodomethane

ch2i2

555

CH₂CHF⁺

fluoroethene cation

ch2chf+

556

C₂H₃Cl

Ethene, chloro-

ch2chcl

557

C₂H₃Br

vinyl bromide

c2h3br

558

C₂H₃I

Vinyl iodide

c2h3i

559

CH₃OCl

methyl hypochlorite

ch3ocl

560

C₂H₅F

fluoroethane

c2h5f

561

CH₃CH₂Cl

Ethyl chloride

c2h5cl

562

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

563

C₂H₅I

Ethyl iodide

c2h5i

564

KrF₂

Krypton difluoride

krf2

565

XeF₂

Xenon difluoride

xef2

566

C₄⁺

Carbon tetramer cation

c4+

567

C₂H₃CCH

1-Buten-3-yne

c2h3cch

568

C₄H₄

cyclobutadiene

cbd

569

H₂CCCCH₂

Butatriene

h2cccch2

570

C₄H₆

Cyclobutene

c822355

571

C₄H₆

Methylenecyclopropane

c6142730

572

CH₂CCHCH₃

1,2-Butadiene

butad12

573

CH₂CHCHCH₂

1,3-Butadiene

c106990

574

CH₃CCCH₃

2-Butyne

c503173

575

CH₃CHCHCH₂

methylallyl radical

c4h7

576

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

577

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

578

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

579

B(CH₃)₃

trimethylborane

bme3

580

Al(CH₃)₃

trimethyl aluminum

tma

581

C(CH₃)₃

Tert-butyl radical

tbutyl

582

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

583

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

584

CH₃CH(CH₃)CH₃

Isobutane

isobutane

585

SiH(CH₃)₃

trimethylsilane

trimsi

586

C₂N₂⁺

Cyanogen cation

c2n2+

587

P₄

Phosphorus tetramer

588

HCCCN

Cyanoacetylene

hcccn

589

C₃H₃N

acrylonitrile

ch2chcn

590

CH₅N₃

Guanidine

guanidine

591

CH₆N₃⁺

guanidinium

ch6n3+

592

C₃H₇N

Cyclopropylamine

cpram

593

C₃H₇N

Azetidine

azet

594

C₂H₈N₂

Ethylenediamine

ethdiam

595

CH₃NHNHCH₃

dimethyl hydrazine

dmh

596

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

597

N(CH₃)₃

Trimethylamine

trimeam

598

As(CH₃)₃

trimethyl arsine

tmas

599

Li₂O₂

dilithium dioxide

li2o2

600

K₂O₂

dipotassium dioxide

k2o2

601

B₂O₂

Diboron dioxide

b2o2

602

CO₃^--

carbonate

co3--

603

NO₃

Nitrogen trioxide

no3

604

NO₃⁺

nitrogen trioxide cation

no3+

605

SO₃^-

Sulfur trioxide anion

so3-

606

SO₃⁺

Sulfur trioxide cation

so3+

607

SeO₃

selenium trioxide

seo3

608

TeO₃

Tellurium trioxide

teo3

609

HCO₃^-

bicarbonate anion

hco3-

610

HSO₃

Hydroxysulfonyl radical

hso3

611

C₂H₂CO

cyclopropenone

c2h2co

612

HCCCHO

2-propynal

hcccho

613

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

614

H₂CO₃

Carbonic acid

h2co3

615

H₂CS₃

thiocarbonic acid

h2cs3

616

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

617

CH₃COO^-

acetate anion

ch3coo-

618

CH₃ONO

Methyl nitrite

ch3ono

619

H₃BO₃

Boric acid

h3bo3

620

H₃CO₃⁺

carbonic acid, protonated

h3co3+

621

C₃H₄O

2-Propyn-1-ol

c107197

622

C₃H₄O

allenol

c9000071

623

C₃H₄O

Cyclopropanone

cpone

624

C₃H₄O

Methylketene

c6004440

625

NH₂CONH₂⁺

Urea cation

urea+

626

NH₂CSNH₂

Thiourea

thiourea

627

C₂H₄O₂

1,3-dioxetane

c2h4o2

628

CH₃COOH

Acetic acid

ch3cooh

629

CH₃OCHO

methyl formate

ch3ocho

630

CHOCH₂OH

hydroxy acetaldehyde

haa

631

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

632

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

633

HCOOHH₂O

Formic acid water dimer

hcoohh2o

634

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

635

CH₃CONH₂

Acetamide

acetamide

636

C₂H₅OO

ethylperoxy radical

c2h5oo

637

C₃H₆O

Propylene oxide

prox

638

CH₃COCH₃^-

acetone anion

ch3coch3-

639

C₃H₆S

Thietane

thietane

640

C₃H₆S

Thiirane, methyl-

methiirane

641

CH₃CSCH₃

Thioacetone

ch3csch3

642

C₂H₆O₂

1,2-Ethanediol

ethdiol

643

CH₃OOCH₃

dimethylperoxide

dmp

644

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

645

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

646

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

647

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

648

C₃H₇SH

1-Propanethiol

prsh

649

CH₃CHSHCH₃

2-Propanethiol

isoprsh

650

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

651

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

652

Na₂F₂

Sodium Fluoride Dimer

na2f2

653

Na₂Cl₂

Disodium dichloride

na2cl2

654

C₂F₂

difluoroacetylene

c2f2

655

C₂Cl₂

dichloroacetylene

c2cl2

656

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

657

ClNO₂

Nitryl chloride

clno2

658

BrONO

Bromine nitrite

brono

659

N₂F₂

(Z)-Difluorodiazene

n2f2_z

660

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

661

COFCl

Carbonic chloride fluoride

cofcl

662

CCl₂O

Phosgene

cl2co

663

Cl₂CS

Thiophosgene

cl2cs

664

COBr₂

Carbonic dibromide

cobr2

665

BF₃

Borane, trifluoro-

bf3

666

BF₃^-

Borane, trifluoro- anion

bf3-

667

AlF₃

Aluminum trifluoride

alf3

668

AlF₂Cl

Aluminum chloride difluoride

alclf2

669

AlFCl₂

Aluminum dichloride fluoride

alcl2f

670

AlCl₃

Aluminum trichloride

alcl3

671

BBr₃

Boron tribromide

bbr3

672

AlBr₃

Aluminum Bromide

albr3

673

ClO₃

Chlorine trioxide

clo3

674

ClO₃^-

chlorate anion

clo3-

675

BrO₃^-

Bromate anion

bro3-

676

CF₃

Trifluoromethyl radical

cf3

677

CCl₃

Trichloromethyl radical

ccl3

678

CCl₃^-

Trichloromethyl anion

ccl3-

679

CCl₃⁺

Trichloromethyl cation

ccl3+

680

SiCl₃

trichlorosilyl radical

sicl3

681

SiCl₃⁺

trichlorosilyl cation

sicl3+

682

FOOF

Perfluoroperoxide

foof

683

F₂SO

Thionyl Fluoride

f2so

684

FSSF

Difluorodisulfane

fssf

685

S₂F₂

Thio-thionyl fluoride

s2f2

686

SOCl₂

thionyl chloride

socl2

687

SeOCl₂

selenium oxychloride

seocl2

688

NF₃^-

Nitrogen trifluoride anion

nf3-

689

NF₃⁺

Nitrogen trifluoride cation

nf3+

690

PF₃

Phosphorus trifluoride

pf3

691

AsF₃

Arsenic trifluoride

asf3

692

PCl₃

Phosphorus trichloride

pcl3

693

SbF₃

Antimony Trifluoride

sbf3

694

SbCl₃

Antimony Trichloride

sbcl3

695

PBr₃

Phosphorus tribromide

pbr3

696

AsBr₃

Arsenic tribromide

asbr3

697

NI₃

Nitrogen triiodide

ni3

698

PI₃

Phosphorus triiodide

pi3

699

ClSSCl

Disulfur dichloride

s2cl2

700

SF₃

Sulfur trifluoride

sf3

701

BrF₃

Bromine trifluoride

brf3

702

IF₃

iodone trifluoride

if3

703

CHF₂Cl

difluorochloromethane

chf2cl

704

CHFCl₂

fluorodichloromethane

chfcl2

705

CDCl₃

trichloromethane-d

cdcl3

706

SiHCl₃

Trichlorosilane

sihcl3

707

CHF₂I

difluoroiodomethane

chf2i

708

CHFClI

fluorochloroiodomethane

chfcli

709

CHCl₂I

dichloroiodomethane

chcl2i

710

CHClBr₂

Methane, dibromochloro-

chclbr2

711

CHBr₃

bromoform

chbr3

712

CHI₃

Iodoform

chi3

713

C₂H₂F₂

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

c2h2f2e

714

C₂H₂F₂

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

c2h2f2z

715

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

716

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

717

CHClCHCl

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

chclchcle

718

CHClCHCl

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

chclchclz

719

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

720

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

721

CH₃COF

Acetyl fluoride

ch3cof

722

CH₂ClCHO

chloroacetaldehyde

ch2clcho

723

CH₃COCl

Acetyl Chloride

ch3cocl

724

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

725

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

726

CH₂CFCH₃

2-fluoropropene

2fpro

727

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

728

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

729

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

730

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

731

CH₃CH₂CH₂Br

n-propyl bromide

prbr

732

CH₃CHBrCH₃

i-propyl bromide

iprbr

733

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

734

C₅H₅

cyclopentadienyl radical

c5h5

735

C₅H₅^-

cylopentadienyl anion

c5h5-

736

C₅H₆

1,3-Cyclopentadiene

c542927

737

C₅H₆

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

c78808

738

C₅H₆

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

c2004695

739

C₅H₆

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

c1574409

740

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

741

C₅H₆

Cyclopropylacetylene

c6746947

742

C₅H₇

1,3-pentadienyl radical

pdyl

743

C₅H₇

cyclopentenyl radical

cpyl

744

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

745

C₅H₈

1,2-Pentadiene

c591957

746

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

747

C₅H₈

1,3-Pentadiene, (E)-

c2004708

748

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

749

C₅H₈

1,4-Pentadiene

c591935

750

C₅H₈

1-pentyne

a1pentyne

751

C₅H₈

2,3-Pentadiene

c591968

752

C₅H₈

Cyclobutane, methylene-

c1120565

753

C₅H₈

Cyclopentene

c142290

754

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

755

C₅H₁₀

1-Butene, 2-methyl-

c563462

756

C₅H₁₀

2-Butene, 2-methyl-

c513359

757

C₅H₁₀

2-Pentene, (E)-

c646048

758

C₅H₁₀

2-Pentene, (Z)-

c627203

759

C₅H₁₀

Cyclopentane

c287923

760

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

761

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

762

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

763

C₅H₁₂

Butane, 2-methyl-

buta2

764

C₅H₁₂

Pentane

pentane

765

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

766

Si(CH₃)₄

tetramethylsilane

tms

767

N₂O₃

Dinitrogen trioxide

n2o3

768

C₃H₂N₂

Malononitrile

c3h2n2

769

C₂H₃N₃

1H-1,2,4-Triazole

c288880

770

C₃H₄N₂

1H-Pyrazole

1hpyraz

771

C₄H₅N

(E)-2-Butenenitrile

c627269

772

C₄H₅N

(Z)-2-Butenenitrile

c1190767

773

C₄H₅N

2H-pyrrole

pyrrole2

774

C₄H₅N

3H-pyrrole

pyrrole3

775

C₄H₅N

Cyclopropanecarbonitrile

c5500210

776

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

777

C₃H₆N₂

3-Aminopropionitrile

c151188

778

C₅H₈

Bicyclo[2.1.0]pentane

c185944

779

C₅H₈

Spiropentane

c157404

780

C₄H₉N

Cyclobutylamine

cbam

781

C₄H₉N

Pyrrolidine

pyrrolidine

782

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

783

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

784

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

785

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

786

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

787

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

788

C₃O₂⁺

Carbon suboxide cation

c3o2+

789

CaCO₃

Calcium Carbonate

caco3

790

PO₄^---

phosphate

po4---

791

SO₄^--

sulfate

so4--

792

HOONO₂

peroxy nitric acid

hoono2

793

HSO₄^-

bisulfate anion

hso4-

794

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

795

C₃H₂O₂

Propiolic acid

c3h2o2

796

CHOCOOH

oxo acetic acid

oaa

797

H₂SO₄

Sulfuric acid

h2so4

798

H₂SeO₄

Selenic acid

h2seo4

799

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

800

CH₃NO₃

Methyl nitrate

ch3no3

801

H₃PO₄

Phosphoric Acid

h3po4

802

C₄H₄O⁺

Furan cation

furan+

803

C₄H₄S

Thiophene

furans

804

C₃H₄O₂

β–Propiolactone

beta

805

C₃H₄O₂

2-Propenoic acid

propenoic2

806

C₃H₄O₂

Methyl glyoxal

megly

807

C₃H₄O₂

propanedial

808

C₃H₄O₂

propenalol

809

HOCHCCHOH

allenediol

aldiol

810

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

811

C₂H₄O₃

trioxolane124

triox

812

HOCH₂COOH

Hydroxyacetic acid

hac

813

CH₂CHCONH₂

Acrylamide

c79061

814

CH₅N₃S

Hydrazinecarbothioamide

c79196

815

H₂NCH₂COOH

Glycine

glycine

816

C₄H₆O

cis-2-butenal

butenal2c

817

C₄H₆O

Cyclobutanone

cbutone

818

C₄H₆O

Furan, 2,3-dihydro-

furan23h

819

C₄H₆O

Furan, 2,5-dihydro-

furan25h

820

CH₂CHOCHCH₂

Vinyl ether

vinylether

821

CHOCHCHCH₃

2-Butenal

butenal2

822

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

823

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

824

C₂H₆N₂O

Urea, methyl-

c598505

825

C₃H₆O₂

1,3-Dioxolane

dioxolane

826

CH₃CH₂COOH

Propanoic Acid

propanoic

827

CH₃COOCH₃

methyl acetate

aame

828

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

829

C₃H₇NO

dimethylformamide

dmf

830

C₃H₇NO

Propanamide

propanam

831

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

832

C₄H₈O

Cyclobutanol

c2919235

833

C₄H₈O

Furan, tetrahydro-

thf

834

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

835

CH₃COCH₂CH₃

2-Butanone

buta2one

836

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

837

CHOCH₂CH₂CH₃

Butanal

butanal

838

C₃H₈O₂

1,3-Propanediol

c504632

839

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

840

C₃H₈O₂

Methane, dimethoxy-

c109875

841

C₃H₈O₂

Propylene glycol

c57556

842

C₃H₈S₂

1,3-Propanedithiol

c109808

843

C₄H₁₀O

1-Butanol

butanol1

844

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

845

C₄H₁₀O

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

butanol2

846

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

847

C₄H₁₀O

Propane, 2-methoxy-

c598538

848

C₄H₁₀O⁺

1-Butanol cation

butanol1+

849

C₂H₅SC₂H₅

Diethyl sulfide

etset

850

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

851

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

852

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

853

FNO₃

Fluorine nitrate

fno3

854

ClONO₂

Chlorine nitrate

clono2

855

TiCl₄

Titanium tetrachloride

ticl4

856

ClO₄^-

perchlorate anion

clo4-

857

BF₄^-

tetrafluoroboron anion

bf4-

858

ClFO₃

Perchloryl fluoride

clfo3

859

SO₂F₂

Sulfuryl fluoride

so2f2

860

SO₂Cl₂

Sulfuryl chloride

so2cl2

861

F₃NO

Nitrogen trifluoride oxide

f3no

862

F₃PO

Phosphoryl fluoride

pf3o

863

Cl₃PO

Phosphoryl chloride

pcl3o

864

CF₄

Carbon tetrafluoride

cf4

865

SiF₄

Silicon tetrafluoride

sif4

866

CFCl₃

Trichloromonofluoromethane

cfcl3

867

CCl₄⁺

Carbon tetrachloride cation

ccl4+

868

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

869

SiCl₄

Silane, tetrachloro-

sicl4

870

CF₃I

trifluoroiodomethane

cf3i

871

CBrCl₃

Methane, bromotrichloro-

cbrcl3

872

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

873

GeCl₄

Germanium Tetrachloride

gecl4

874

CCl₃I

trichloroiodomethane

ccl3i

875

CFClBrI

fluorochlorobromoiodomethane

cfclbri

876

CF₂I₂

difluorodiiodomethane

cf2i2

877

CBr₄

Carbon tetrabromide

cbr4

878

CCl₂I₂

dichlorodiiodomethane

ccl2i2

879

CBr₃I

tribromoiododmethane

cbr3i

880

CI₄

tetraiodomethane

ci4

881

SiI₄

silicon tetraiodide

sii4

882

C₂HF₃

Trifluoroethylene

c2hf3

883

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

884

CHClCCl₂

Trichloroethylene

chclccl2

885

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

886

HClO₄

perchloric acid

hclo4

887

HSO₃F

Fluorosulfonic acid

hso3f

888

CF₃OH

trifluoromethanol

cf3oh

889

CHClCCHCl

1,3-dichloroallene

chclcchcl

890

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

891

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

892

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

893

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

894

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

895

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

896

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

897

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

898

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

899

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

900

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

901

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

902

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

903

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

904

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

905

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

906

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

907

CH₃CClCHCH₃

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

bute2cl2e

908

CH₃CClCHCH₃

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

bute2cl2z

909

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

910

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

911

C₄H₉F

1-fluorobutane

butaf1

912

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

913

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

914

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

915

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

916

XeF₄

Xenon tetrafluoride

xef4

917

C₆H₄

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

c6h4e

918

C₆H₄

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

c6h4z

919

C₆H₄

Benzyne

benzyne

920

C₆H₅

phenyl

921

C₆H₅^-

phenyl anion

phenyl-

922

C₆H₆

2,4-Hexadiyne

hexadiyne

923

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

924

C₆H₆⁺

Benzene cation

c6h6+

925

C₆H₈

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

c821078

926

C₆H₈

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

hexatri135

927

C₆H₈

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

hetr234c

928

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

929

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

930

C₆H₈

3-Methylenecyclopentene

c930267

931

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

932

C₆H₈

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

c30830207

933

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

934

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

935

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

936

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

937

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

938

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

939

C₆H₁₀

1-Hexyne

hexyne1

940

C₆H₁₀

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

hexdi24ee

941

C₆H₁₀

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

hexdi24ez

942

C₆H₁₀

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

hexdi24zz

943

C₆H₁₀

2-Hexyne

c764352

944

C₆H₁₀

cyclohexene

945

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

946

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

947

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

948

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

949

C₆H₁₂

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

dmcb12t

950

C₆H₁₂

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

dmcb13t

951

C₆H₁₂

(E)-2-Hexene

e2hexene

952

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

953

C₆H₁₂

(E)-hex-3-ene

e3hexene

954

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

955

C₆H₁₂

(Z)-hex-2-ene

z2hexene

956

C₆H₁₂

(Z)-hex-3-ene

z3hexene

957

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

958

C₆H₁₂

3-methylenepentane

c760214

959

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

960

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

961

C₆H₁₂

Cyclohexane

cyclohexane

962

C₆H₁₂

Cyclopentane, methyl-

c96377

963

C₆H₁₂

Ethylcyclobutane

c4806615

964

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

965

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

966

C₆H₁₄

Hexane

hexane

967

C₆H₁₄

Pentane, 2-methyl-

penta2

968

C₆H₁₄

Pentane, 3-methyl-

penta3

969

C₄N₂

2-Butynedinitrile

c4n2

970

C₂H₂N₄

sym-tetrazine

ttz

971

C₃H₃N₃

1,3,5-Triazine

triazine135

972

CH₃N₅

5-Aminotetrazole

c4418615

973

C₄H₄N₂

1,3-Diazine

diazine13

974

C₄H₄N₂

Pyrazine

pyrazine

975

C₄H₄N₂

Pyridazine

pyridazine

976

C₄H₄N₂

Succinonitrile

c110612

977

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

978

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

979

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

980

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

981

C₅H₅N

E-2,4-pentadienenitrile

bdcn

982

C₅H₅N

Pyridine

pyridine

983

B₃N₃H₆

borazine

984

C₆H₆

Fulvene

fulvene

985

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

986

C₅H₇N

(E)-2-Pentenenitrile

c26294984

987

C₅H₇N

(E)-3-Pentenenitrile

c16529661

988

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

989

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

990

C₅H₇N

Cyclobutanecarbonitrile

c4426113

991

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

992

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

993

C₅H₉N

Pentanenitrile

c110598

994

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

995

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

996

C₅H₁₁N

Cyclopentanamine

cypentam

997

C₅H₁₁N

Piperidine

piper

998

C₄H₁₂N₂

1,2-Butanediamine

c4426486

999

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1000

Li₂CO₃

Lithium Carbonate

li2co3

1001

Na₂CO₃

Sodium Carbonate

na2co3

1002

C₂O₄^--

oxalate anion

c2o4

1003

C₂H₃NO₃

Oxamic acid

oxamic

1004

C₄H₄O₂

2(5H)-Furanone

furanone

1005

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1006

C₂H₄N₂O₂

Oxalamide

oxalamide

1007

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1008

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1009

C₄H₅NO

3-Methylisoxazole

isox3m

1010

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1011

C₄H₅NS

4-Methylthiazole

c693958

1012

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1013

C₅H₆O

2-methylfuran

furan2m

1014

C₅H₆O

3-Methylfuran

furan3m

1015

C₅H₆S

Thiophene, 2-methyl-

c554143

1016

C₅H₆S

Thiophene, 3-methyl-

c616444

1017

C₄H₆O₂

2,3-Butanedione

c431038

1018

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1019

C₄H₆O₂

Crotonic Acid

crot

1020

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1021

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1022

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1023

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1024

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1025

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1026

C₄H₆OS

Vinyl sulfoxide

c1115157

1027

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1028

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1029

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1030

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1031

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1032

C₄H₇NO

2-Pyrrolidinone

c616455

1033

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1034

C₄H₇NO

Methacrylamide

c79390

1035

C₄H₇NO

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

c1120645

1036

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1037

C₃H₇ONO

Propyl nitrite

prono

1038

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1039

CH₃CH(NH₂)COOH

Alanine

alanine

1040

CH₃NHCH₂COOH

Sarcosine

sarcosine

1041

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1042

NH₂COOC₂H₅

Urethane

urethane

1043

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1044

C₅H₈O

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

c1487156

1045

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1046

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1047

C₄H₈O₂

1,3-Dioxane

dioxan13

1048

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1049

C₄H₈O₂

1,4-Dioxane

dioxan14

1050

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1051

C₄H₈OS

s-Ethyl thioacetate

c625605

1052

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1053

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1054

C₄H₉NO

Butanamide

c541355

1055

C₄H₉NO

Propanamide, 2-methyl-

c563837

1056

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1057

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1058

C₅H₁₀O

2-Pentanone

mpk

1059

C₅H₁₀O

Cyclopentanol

c96413

1060

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1061

C₅H₁₀O

Pentanal

pal

1062

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1063

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1064

C₅H₁₀S

Cyclopentanethiol

c1679078

1065

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1066

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1067

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1068

C₄H₁₀O₂

1,3-Butanediol

budiol13

1069

C₄H₁₀O₂

1,4-Butanediol

budiol14

1070

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1071

C₄H₁₀OS

Diethyl sulfoxide

c70291

1072

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1073

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1074

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1075

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1076

C₅H₁₂O

1-Pentanol

pentanol1

1077

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1078

C₅H₁₂O

2-Pentanol

peol2

1079

C₅H₁₂O

3-Pentanol

pentan3ol

1080

C₅H₁₂O

Butane, 1-methoxy-

meobu

1081

C₅H₁₂O

Propane, 1-ethoxy-

proet

1082

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1083

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1084

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1085

C₅H₁₂S

1-Pentanethiol

c110667

1086

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1087

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1088

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1089

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1090

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1091

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1092

C₅H₁₂S

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

c6163640

1093

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1094

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1095

B₂F₄

Diboron tetrafluoride

b2f4

1096

C₂F₄

Tetrafluoroethylene

c2f4

1097

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1098

C₂FCl₃

fluorotrichloroethene

c2fcl3

1099

C₂Cl₄

Tetrachloroethylene

c2cl4

1100

AsF₅

Arsenic pentafluoride

asf5

1101

PCl₅

Phosphorus pentachloride

pcl5

1102

SF₅

Sulfur pentafluoride

sf5

1103

SbCl₅

Antimony pentachloride

sbcl5

1104

BrF₅

bromine pentafluoride

brf5

1105

ClF₅

chlorinepentafluoride

clf5

1106

IF₅

pentafluoroiodine

if5

1107

CF₃CHO

trifluoroacetaldehyde

cf3cho

1108

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1109

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1110

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1111

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1112

CF₃COOH

trifluoroacetic acid

cf3cooh

1113

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1114

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1115

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1116

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1117

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1118

C₄H₈Cl₂

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

c2211678

1119

C₄H₈Cl₂

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

c4028562

1120

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1121

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1122

C₆H₅CH₂

benzyl radical

benzyl

1123

C₆H₅CH₃

toluene

1124

C₇H₈

cycloheptatriene

cht

1125

C₇H₈

Norbornadiene

norbor

1126

C₇H₈

Quadricyclane

qucy

1127

C₇H₁₂

Norbornane

nor

1128

C₇H₁₄

cycloheptane

c7h14

1129

C₇H₁₆

2-methylhexane

2mhex

1130

C₇H₁₆

3-methylhexane

hex3m

1131

C₇H₁₆

heptane

1132

C₆H₇N

2-Methylpyridine

1133

C₆H₅NH₂

aniline

1134

C₆H₁₃N

2-Methylpiperidine

pip2m

1135

C₆H₁₃N

cyclohexanamine

cham

1136

C₆H₁₅N

triethylamine

tea

1137

N₂O₅

Dinitrogen pentoxide

n2o5

1138

C₄H₂O₃

Maleic Anhydride

malan

1139

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1140

C₆H₅O

phenoxy radical

phenoxy

1141

C₅H₅NO

2(1H)-Pyridinone

c72762006

1142

C₅H₅NO

2(3H)-Pyridinone

c9000048

1143

C₅H₅NO

2(5H)-Pyridinone

c9000037

1144

C₅H₅NO

2-Pyridinol

c109104

1145

C₅H₅NO

3(2H)-Pyridinone

c9000004

1146

C₅H₅NO

3(4H)-Pyridinone

c9000026

1147

C₅H₅NO

3(6H)-Pyridinone

c9000015

1148

C₅H₅NO

3-Pyridinol

c109002

1149

C₅H₅NO

4(1H)-Pryidinone

c9000060

1150

C₅H₅NO

4(3H)-Pryidinone

c9000059

1151

C₅H₅NO

4-Pyridinol

c626642

1152

C₆H₅OH

phenol

1153

C₆H₆O

2,4-Cyclohexadienone

c24599573

1154

C₆H₅SH

Benzenethiol

phsh

1155

C₄H₈O₂S

Sulfolane

sulfolane

1156

CH(C₂H₃)₃

trivinyl methane

tvm

1157

C₆H₁₀O

cyclohexanone

chexo

1158

C₆H₁₂O

hexanal

c6h12o

1159

C₃H₇OC₃H₇

di-n-propyl ether

propr

1160

CF₃COF

trifluoroacetyl fluoride

cf3cof

1161

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1162

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1163

CF₃CHCl₂

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

cf3chcl2

1164

CHCl₂CClF₂

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

chcl2cclf2

1165

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1166

C₆H₅F

Fluorobenzene

bzf

1167

C₆H₅Cl

chlorobenzene

bzcl

1168

C₆H₅Br

bromobenzene

bzbr

1169

C₈H₆

Calicene

calicene

1170

C₆H₅CCH

phenylacetylene

phac

1171

C₈H₆

benzocyclobutadiene

bcbd

1172

C₈H₆

Pentalene

pentalene

1173

C₆H₅CHCH₂

Styrene

styrene

1174

C₈H₈

cyclooctatetraene

cot

1175

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1176

CH₃C₆H₄CH₃

meta-xylene

mxylene

1177

CH₃C₆H₄CH₃

paraxylene

pxylene

1178

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1179

C₈H₁₆

cyclooctane

cyclooct

1180

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1181

C₈H₁₈

Octane

c8h18

1182

C₆H₅CN

phenyl cyanide

phcn

1183

C₆H₁₂N₂

Triethylenediamine

ted

1184

C₄O₄^--

squarate dianion

c4o4--

1185

S₈

Octasulfur

1186

C₆H₄O₂

parabenzoquinone

pbq

1187

C₄H₄N₂O₂

Uracil

uracil

1188

C₆H₅OCH₃

Anisole

anisole

1189

C₆H₁₂O₂

Methyl pivalate

c598981

1190

C₆H₁₂O₂

Hexanoic acid

hexa

1191

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1192

CF₂ClCF₂Cl

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

cf2clcf2cl

1193

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1194

CF₂ClCFCl₂

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

cf2clcfcl2

1195

CF₃CCl₃

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

cf3ccl3

1196

C₂F₆

hexafluoroethane

c2f6

1197

IF₇

Iodine heptafluoride

if7

1198

C₆H₄F₂

metadifluorobenzene

mdfb

1199

C₆H₄F₂

orthodifluorobenzene

odfb

1200

C₉H₈

Indene

indene

1201

C₉H₈

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

snt

1202

C₉H₁₂

n-propyl benzene

prbz

1203

C₉H₂₀

Nonane

nonane

1204

C₅H₄N₄

purine

1205

C₈H₇N

Indole

indole

1206

C₆H₅NO₂

Nitrobenzene

c6h5no2

1207

C₆H₅COOH

benzoic acid

benzo

1208

CH₃COC₆H₅

acetophenone

acph

1209

C₃Cl₃N₃

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

c3cl3n3

1210

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1211

C₁₀H₁₆

adamantane

1212

C₆N₄

Tetracyanoethylene

tcne

1213

C₆N₄^-

tetracyanoethylene anion

tcne-

1214

C₄F₆

perfluorobutadiene

c4f6

1215

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1216

C₃F₈

perfluoropropane

c3f8

1217

Fe(CO)₅

Iron pentacarbonyl

ipc

1218

Fe(C₅H₅)₂

ferrocene

fecp2

1219

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1220

C₁₂H₈

Acenaphthylene

acenaph

1221

C₁₂H₁₀

biphenyl

1222

C₁₂H₁₀

Heptalene

heptalene

1223

C₆H₁₂O₆

Inositol

inositol

1224

C₆F₆

hexafluorobenzene

c6f6

1225

C₁₄H₁₀

Anthracene

anth

1226

C₁₄H₁₀

Phenanthrene

phenanthrene

1227

C₁₆H₁₀

Pyrene

pyrene

1228

C₁₈H₁₂

Tetracene

tetracene

1229

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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