CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULL /6-31G(2df,p)

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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	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	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	BH₃⁺	boron trihydride cation	²B₂	C_2v
36	BH₃⁺	boron trihydride cation		C_2v
37	AlH₃	aluminum trihydride	¹A₁^'	D_3h
38	AlH₃^-	aluminum trihydride anion		C_3v
39	ScH₃	Scandium trihydride	¹A₁^'	D_3h
40	ScH₃	Scandium trihydride	¹A₁	C_3v
41	BH₄	borohydride	²B₂	C_2v
42	BH₄^-	borohydride anion	¹A₁	T_d
43	C	Carbon atom	³P₀	K_h
44	C^-	Carbon atom anion	²D	K_h
45	Si	Silicon atom	³P	K_h
46	Si	Silicon atom	¹S	K_h
47	Si^-	Silicon atom anion	⁴S	K_h
48	Ge	Germanium atom	³P	K_h
49	Ge^-	Germanium anion	⁴S	K_h
50	Ge⁺	Germanium cation	²P	K_h
51	CH	Methylidyne	²Π_1/2	C_∞v
52	SiH	Silylidyne	²Π	C_∞v
53	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
54	GeH	germylidene	²Π	C_∞v
55	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
56	CH₂	Methylene	³B₁	C_2v
57	CH₂	Methylene	³Σ_G	D_∞h
58	CH₂	Methylene	¹A₁	C_2v
59	CH₂^-	methylene anion	²B₁	C_2v
60	CH₂⁺	methylene cation	²A₁	C_2v
61	CH₂⁺	methylene cation	²Π	D_∞h
62	GeH₂	germylene	¹A₁	C_2v
63	CH₃	Methyl radical	²A₁	D_3h
64	CH₃^-	methyl anion	¹A₁	C_3v
65	CH₃⁺	methyl cation	¹A₁^'	D_3h
66	SiH₃	Silyl radical	²A₁	C_3v
67	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
68	GeH₃	Germyl radical	²A₁	C_3v
69	GeH₃⁺	germyl cation	¹A₁^'	D_3h
70	CH₄	Methane	¹A₁	T_d
71	CH₄^-	Methane anion	²A₁	T_d
72	CH₄^-	Methane anion	²A₁	C_3v
73	SiH₂D₂	silane-d2
74	SiH₄	Silane	¹A₁	T_d
75	GeH₄	Germane	¹A₁	T_d
76	SiH₅⁺	Silane, protonated
77	N	Nitrogen atom	⁴S	K_h
78	P	Phosphorus atom	⁴S	K_h
79	V	Vanadium atom	⁴F	K_h
80	V⁺	Vanadium atom cation	⁵D	K_h
81	As	Arsenic atomic	⁴S	K_h
82	As^-	Arsenic anion	³P	K_h
83	As⁺	Arsenic cation	³P	K_h
84	PH	phosphorus monohydride	³Σ^-	C_∞v
85	AsH	Arsenic monohydride	³Σ	C_∞v
86	NH₂	Amino radical	²B₁	C_2v
87	NH₂⁺	Amino cation	³B₁	C_2v
88	NH₂⁺	Amino cation	¹A₁	C_2v
89	NH₃	Ammonia	¹A₁	C_3v
90	NH₃^-	Ammonia anion	²A₁	C_3v
91	NH₃⁺	ammonia cation	²A₂^"	D_3h
92	PH₃	Phosphine	¹A₁	C_3v
93	PH₃⁺	Phosphine cation	²A₁	C_3v
94	AsH₃	Arsine	¹A₁	C_3v
95	AsH₃⁺	Arsine cation	²A₁	C_3v
96	AsH₄⁺	Arsonium
97	NH₄	Ammonium radical
98	NH₄⁺	ammonium cation	¹A₁	T_d
99	PH₄	Phosphoranyl radical
100	PH₄⁺	phosphonium cation
101	O	Oxygen atom	³S	K_h
102	S	Sulfur atom	³P	K_h
103	S	Sulfur atom
104	S^-	Sulfur atom anion	²P	K_h
105	S⁺	Sulfur atom cation	⁴S	K_h
106	Se	Selenium atom	³P	K_h
107	Se^-	Selenium atom anion	²P	K_h
108	Se⁺	Selenium atom cation	⁴S	K_h
109	OH	Hydroxyl radical	²Π	C_∞v
110	OH^-	hydroxide anion	¹Σ	C_∞v
111	OH⁺	hydoxyl cation	³Σ	C_∞v
112	HS	Mercapto radical	²Π	C_∞v
113	HS^-	mercapto anion	¹Σ	C_∞v
114	HS⁺	sulfur monohydride cation	³Σ	C_∞v
115	CrH	Chromium hydride	⁶Σ	C_∞v
116	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
117	HSe	Selenium monohydride	²Π	C_∞v
118	HSe^-	selenium monohydride anion	¹Σ	C_∞v
119	HSe⁺	selenium monohydride cation	³Σ	C_∞v
120	H₂O	Water	¹A₁	C_2v
121	H₂O^-	water anion	²A₁	C_2v
122	H₂O^-	water anion	²A^'	C_s
123	H₂O⁺	water cation	²B₁	C_2v
124	HDO	Water-d1	¹A₁	C_2v
125	H₂S	Hydrogen sulfide	¹A₁	C_2v
126	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
127	H₂Se	Hydrogen selenide	¹A₁	C_2v
128	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
129	H₃O⁺	hydronium cation	¹A₁	C_3v
130	H₃S⁺	Sulfonium cation	¹A₁	C_3v
131	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
132	F	Fluorine atom	²P	K_h
133	F^-	Fluorine atom anion	¹S	K_h
134	F⁺	Fluorine atom cation	³S	K_h
135	F⁺	Fluorine atom cation	¹D	K_h
136	Cl	Chlorine atom	²P	K_h
137	Cl^-	Chlorine atom anion	¹S	K_h
138	Cl⁺	Chlorine atom cation	³P	K_h
139	Cl⁺	Chlorine atom cation	¹D	K_h
140	Br	Bromine atom	²P	K_h
141	Br^-	Bromine atom anion	¹S	K_h
142	Br⁺	Bromine atom cation	³P	K_h
143	HF	Hydrogen fluoride	¹Σ	C_∞v
144	HF^-	hydrogen fluoride anion	²Σ	C_∞v
145	HF⁺	hydrogen fluoride cation	²Π	C_∞v
146	HCl	Hydrogen chloride	¹Σ	C_∞v
147	HCl^-	hydrogen chloride anion	²Σ	C_∞v
148	HCl⁺	hydrogen chloride cation	²Π	C_∞v
149	HBr	hydrogen bromide	¹Σ	C_∞v
150	HBr^-	hydrogen bromide anion	²Σ	C_∞v
151	HBr⁺	hydrogen bromide cation	²Π	C_∞v
152	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
153	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
154	Ne	Neon atom	¹S	K_h
155	Ne	Neon atom
156	Kr	Krypton atom	¹S	K_h
157	Kr⁺	Krypton cation	²P	K_h
158	HeLi⁺	Helium Lithium cation
159	NeH	neon hydrogen	²Σ	C_∞v
160	ArH⁺	Argon hydride cation	¹Σ	C_∞v
161	KrH⁺	Protonated Krypton	¹Σ	C_∞v
162	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
163	NaLi	lithium sodium	¹Σ	C_∞v
164	Na₂	Sodium diatomic	¹Σ_g	D_∞h
165	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
166	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
167	NaK⁺	Sodium Potassium diatomic cation		1
168	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
169	BeMg	Beryllium Magnesium	¹Σ	C_∞v
170	LiB	Lithium boride	³Π	C_∞v
171	LiAl	Lithium Aluminum
172	NaAl	Sodium aluminum	¹Σ	C_∞v
173	BeB	Beryllium monoboride	²Π	C_∞v
174	B₂	Boron diatomic	³Σ_g	D_∞h
175	B₂	Boron diatomic	¹Σ_g	D_∞h
176	B₂	Boron diatomic	⁵Σ_u	D_∞h
177	B₂⁺	Boron diatomic cation	²Π	D_∞h
178	BAl	Boron Aluminum	³Σ	C_∞v
179	BGa	Boron Gallium	³Σ	C_∞v
180	AlGa	Aluminum Gallium	³Σ	C_∞v
181	AlGa	Aluminum Gallium	¹Σ	C_∞v
182	Ga₂	Gallium diatomic	³P_iu
183	HBBH	Diborane(2)	³Σ_G	D_∞h
184	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
185	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
186	B₂H₆	Diborane	¹A_g	D_2h
187	B₂H₆⁺	Diborane cation
188	Al₂H₆	dialane	¹A_G	D_2h
189	Ga₂H₆	digallane	¹A_G	D_2h
190	BeC	Beryllium Carbide	³Σ^-	C_∞v
191	BeC	Beryllium Carbide
192	CaC	Calcium monocarbide
193	AlC	Aluminum carbide	⁴Σ	C_∞v
194	BSi	Boron silicide	⁴Σ	C_∞v
195	BSi	Boron silicide	²Σ	C_∞v
196	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
197	C₂	Carbon diatomic	³Σ_g^-
198	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
199	SiC	silicon monocarbide	³Σ	C_∞v
200	SiC	silicon monocarbide	¹Σ	C_∞v
201	GeC	Germanium monocarbide	¹Σ	C_∞v
202	SiGe	Silicon Germanium
203	C₂H	Ethynyl radical	²Σ	C_∞v
204	C₂H^-	Ethynyl anion	¹Σ	C_∞v
205	C₂H₂	Acetylene	¹Σ_g	D_∞h
206	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
207	C₂H₂⁺	acetylene cation
208	H₂CC^-	vinylidene anion
209	HCCH^-	acetylene anion
210	HCCH^-	acetylene anion
211	Si₂H₂	disilyne
212	Si₂H₂	disilyne
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	CH₃Li	methyl lithium	¹A₁	C_3v
216	CH₂BH	methyleneborane	¹A₁	C_2v
217	C₂H₃	vinyl	²A^'	C_s
218	C₂H₃^-	vinyl anion	¹A^'	C_s
219	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
220	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
221	C₂H₄	Ethylene	¹A_g	D_2h
222	C₂H₄^-	Ethylene anion	²A_g	C_2h
223	C₂H₄⁺	Ethylene cation	²B₃	D₂
224	Si₂H₄	Disilene
225	Si₂H₄	Disilene
226	Si₂H₄	Disilene
227	CH₃BH₂	methylborane	¹A^'	C_s
228	C₂H₅	Ethyl radical	²A^'	C_s
229	C₂H₆	Ethane	¹A_1g	D_3d
230	Si₂H₆	disilane	¹E_u	D_3d
231	LiN	Lithium Nitride	³Σ	C_∞v
232	LiP	Lithium monophosphide
233	LiP	Lithium monophosphide
234	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
235	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
236	MgN	Magnesium Nitride
237	MgN	Magnesium Nitride
238	BP	Boron monophosphide	³Π	C_∞v
239	BP	Boron monophosphide	¹Σ	C_∞v
240	AlP	Aluminum monophosphide	³Σ	C_∞v
241	AlP	Aluminum monophosphide	³Π	C_∞v
242	AlP	Aluminum monophosphide	¹Σ	C_∞v
243	GaP	Gallium monophosphide	³Σ	C_∞v
244	GaP	Gallium monophosphide	¹Σ	C_∞v
245	GaAs	Gallium arsenide	³Π
246	GaAs	Gallium arsenide	¹Σ
247	BN	boron nitride	³Π	C_∞v
248	BN	boron nitride	¹Σ	C_∞v
249	CN	Cyano radical	²Σ	C_∞v
250	CN^-	cyanide anion	¹Σ	C_∞v
251	SiP	Silicon monophosphide	²Π	C_∞v
252	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
253	N₂	Nitrogen diatomic
254	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
255	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
256	PN	Phosphorus mononitride	¹Σ	C_∞v
257	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
258	HCN	Hydrogen cyanide	¹Σ	C_∞v
259	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
260	HNC⁺	hydrogen isocyanide cation
261	HCP⁺	Phosphaethyne cation
262	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
263	LiNH₂	lithium amide
264	HBNH	Boranimine	¹Σ	C_∞v
265	H₂NN	Isodiazene
266	N₂H₂	(E)-diazene	¹A_g	C_2h
267	N₂H₂	(Z)-Diazene	¹A₁	C_2v
268	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
269	CH₂NH	Methanimine	¹A^'	C_s
270	CH₂NH⁺	Methanimine cation
271	CHNH₂	aminomethylene
272	CHNH₂⁺	Aminocarbene cation
273	CH₂PH	Phosphaethene	¹A^'	C_s
274	BH₂NH₂	Boranamine
275	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
276	N₂H₄	Hydrazine	¹A	C₂
277	N₂H₄⁺	hydrazine cation	²A_G	C_2h
278	CH₃NH₂	methyl amine	¹A^'	C_s
279	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
280	SiH₃NH₂	Silane, amino
281	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
282	BH₃PH₃	borane phosphine
283	BH₃NH₃	borane ammonia	¹A₁	C_3v
284	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
285	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
286	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
287	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
288	N₂H₇⁺	ammonia ammonium dimer
289	LiO	lithium oxide	²Σ	C_∞v
290	LiS	Lithium monosulfide	²Π	C_∞v
291	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
292	NaO	sodium monoxide	²Σ	C_∞v
293	KO	Potassium monoxide	²Σ	C_∞v
294	KO⁺	Potassium monoxide cation	³Σ	C_∞v
295	NaS	Sodium sulfide	²Π	C_∞v
296	LiSe	Lithium monoselenide
297	CaO	Calcium monoxide	¹Σ	C_∞v
298	CaS	Calcium sulfide	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	KOH	Potassium hydroxide	¹Σ	C_∞v
339	BeOH	beryllium monohydroxide	²A^'	C_s
340	BeOH	beryllium monohydroxide	²Σ	C_∞v
341	HBO	Boron hydride oxide	¹Σ	C_∞v
342	HBS	hydrogen boron sulfide	¹Σ	C_∞v
343	COH	Hydroxymethylidyne
344	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
345	HCO	Formyl radical	²A^'	C_s
346	HCO^-	formyl anion	¹A^'	C_s
347	HCO⁺	Formyl cation	¹Σ	C_∞v
348	HNO	Nitrosyl hydride	¹A^'	C_s
349	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
350	NOH	Hydroxyimidogen	³A^"	C_s
351	NOH⁺	O-protonated nitric oxide	²A^'	C_s
352	HO₂	Hydroperoxy radical	²A^"	C_s
353	HO₂⁺	Hydroperoxy cation	³A^"	C_s
354	HSO⁺	Sulfur Monoxide, S-protonated
355	SOH	Sulfur Hydroxide
356	SOH⁺	Sulfur Monoxide, protonated
357	H₂CO	Formaldehyde	¹A₁	C_2v
358	H₂CO^-	formaldehyde anion	²A^'	C_s
359	H₂CO^-	formaldehyde anion
360	H₂CO⁺	formaldehyde cation	²B₂	C_2v
361	H₂CS	Thioformaldehyde	¹A₁	C_2v
362	H₂CS^-	thioformaldehyde anion
363	H₂CS^-	thioformaldehyde anion
364	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
365	H₂CSe	Selenoformaldehyde
366	H₂NO	nitroxide	²B₁	C_2v
367	H₂NO	nitroxide	²A^'	C_s
368	H₂O₂	Hydrogen peroxide	¹A	C₂
369	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
370	H₂OO	water oxide
371	HOSH	hydrogen thioperoxide
372	H₂S₂	Disulfane	¹A	C₂
373	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
374	H₂Se₂	hydrogen diselenide
375	CH₂OH	Hydroxymethyl radical	²A	C₁
376	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
377	CH₃O^-	methoxy anion	¹A₁	C_3v
378	CH₃O⁺	Methoxy cation	³A₁	C_3v
379	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
380	NH₂OH	hydroxylamine	¹A^'	C_s
381	NH₂OH⁺	Hydroxylamine cation
382	NH₂SH	Thiohydroxylamine
383	NH₂SH	Thiohydroxylamine
384	NH₃S	sulfidoazane
385	CH₃OH	Methyl alcohol	¹A^'	C_s
386	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
387	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
388	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
389	CH₃SH	Methanethiol	¹A^'	C_s
390	CH₃SH⁺	Methanethiol cation	²A^"	C_s
391	SiH₃OH	silanol
392	NH₂OH₂⁺	protonated hydroxylamine
393	NH₃OH⁺	N-protonated hydroxylamine
394	H₂OH₂O	water dimer	¹A^'	C_s
395	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
396	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
397	LiF	lithium fluoride	¹Σ	C_∞v
398	LiCl	lithium chloride	¹Σ	C_∞v
399	NaF	sodium fluoride	¹Σ	C_∞v
400	NaF⁺	sodium fluoride cation	²Σ	C_∞v
401	NaCl	Sodium Chloride	¹Σ	C_∞v
402	LiBr	Lithium Bromide	¹Σ	C_∞v
403	LiF⁺	lithium fluoride cation	²Π	C_∞v
404	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
405	TiCl	Titanium Monochloride	⁴Σ	C_∞v
406	ZnF	Zinc monofluoride	²Σ	C_∞v
407	CaBr	Calcium monobromide
408	BF	Boron monofluoride	¹Σ	C_∞v
409	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
410	AlCl	Aluminum monochloride	¹Σ	C_∞v
411	ScF	Scandium monofluoride	¹Σ	C_∞v
412	GaF	Gallium monofluoride	¹Σ	C_∞v
413	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
414	AlBr	Aluminum monobromide
415	GaCl	Gallium monochloride	¹Σ_G	C_∞v
416	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
417	GaBr	Gallium monobromide
418	CF	Fluoromethylidyne	²Π	C_∞v
419	SiF	silicon monofluoride	²Π	C_∞v
420	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
421	SiCl	Clorosilylidyne	²Π	C_∞v
422	CBr	Carbon monobromide	²Π	C_∞v
423	GeF	Germanium monofluoride	²Π	C_∞v
424	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
425	GeCl	Germanium monochloride	²Π	C_∞v
426	GeCl⁺	Germanium monochloride cation
427	SiBr	Silicon monobromide	²Π	C_∞v
428	SiBr⁺	Silicon monobromide cation
429	NCl	nitrogen monochloride	³Σ	C_∞v
430	AsF	Arsenic monofluoride	³Σ	C_∞v
431	AsCl	Arsenic monochloride	³Σ	C_∞v
432	PBr	Phosphorus monobromide
433	FO	Oxygen monofluoride	²Π	C_∞v
434	ClO	Monochlorine monoxide	²Π	C_∞v
435	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
436	SF	Monosulfur monofluoride	²Π	C_∞v
437	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
438	SCl	sulfur monochloride	²Π	C_∞v
439	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
440	BrO	Bromine monoxide	²Π	C_∞v
441	BrO⁺	Bromine monoxide cation
442	SeF	Selenium monofluoride	²Π	C_∞v
443	SBr	Sulfur monobromide radical
444	SBr⁺	Sulfur monobromide cation
445	SeCl	Selenium monochloride	²Π	C_∞v
446	SeBr	Selenium monobromide
447	BrCl	Bromine monochloride	¹Σ	C_∞v
448	F₂	Fluorine diatomic	¹Σ_g	D_∞h
449	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
450	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
451	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
452	ClF⁺	clorine monofluoride cation	²Π	C_∞v
453	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
454	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
455	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
456	BrF	Bromine monofluoride	¹Σ	C_∞v
457	Br₂	Bromine diatomic	¹Σ_g	D_∞h
458	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
459	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
460	HCF	Fluoromethylene	¹A^'	C_s
461	HCF	Fluoromethylene	³A^"	C_s
462	HSiF	fluorosilylene
463	HSiCl	Chlorosilylene
464	HSiBr	monobromosilylene
465	HOF	Hypofluorous acid	¹A^'	C_s
466	HOCl	hypochlorous acid	¹A^'	C_s
467	HOCl⁺	hypochlorous acid cation
468	HOBr	Hypobromous acid	¹A^'	C_s
469	F₂H⁺	Fluorine, protonated	¹A^'	C_s
470	ClFH⁺	Chlorine fluoride, F-protonated
471	FClH⁺	Chlorine fluoride, Cl-protonated
472	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
473	CH₂Br	bromomethyl radical
474	CH₂F	fluoromethyl radical	²A	C_s
475	CH₂F⁺	fluoromethyl cation
476	CH₂Cl⁺	chloromethyl cation
477	CH₂Cl	chloromethyl radical	²A^'	C_s
478	CH₂Cl	chloromethyl radical	²B₁	C_2v
479	NH₂Cl	chloramine	¹A^'	C_s
480	CH₃F⁺	methyl fluoride cation
481	CD₃F	methylfluoride-d3	¹A₁	C_3v
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

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium 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 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

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

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

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

100

PH₄⁺

phosphonium cation

101

Oxygen atom

³S

K_h

102

Sulfur atom

³P

K_h

103

Sulfur atom

104

S^-

Sulfur atom anion

²P

K_h

105

S⁺

Sulfur atom cation

⁴S

K_h

106

Selenium atom

³P

K_h

107

Se^-

Selenium atom anion

²P

K_h

108

Se⁺

Selenium atom cation

⁴S

K_h

109

Hydroxyl radical

²Π

C_∞v

110

OH^-

hydroxide anion

¹Σ

C_∞v

111

OH⁺

hydoxyl cation

³Σ

C_∞v

112

Mercapto radical

²Π

C_∞v

113

HS^-

mercapto anion

¹Σ

C_∞v

114

HS⁺

sulfur monohydride cation

³Σ

C_∞v

115

CrH

Chromium hydride

⁶Σ

C_∞v

116

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

117

HSe

Selenium monohydride

²Π

C_∞v

118

HSe^-

selenium monohydride anion

¹Σ

C_∞v

119

HSe⁺

selenium monohydride cation

³Σ

C_∞v

120

H₂O

Water

¹A₁

C_2v

121

H₂O^-

water anion

²A₁

C_2v

122

H₂O^-

water anion

²A^'

C_s

123

H₂O⁺

water cation

²B₁

C_2v

124

HDO

Water-d1

¹A₁

C_2v

125

H₂S

Hydrogen sulfide

¹A₁

C_2v

126

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

127

H₂Se

Hydrogen selenide

¹A₁

C_2v

128

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

129

H₃O⁺

hydronium cation

¹A₁

C_3v

130

H₃S⁺

Sulfonium cation

¹A₁

C_3v

131

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

132

Fluorine atom

²P

K_h

133

F^-

Fluorine atom anion

¹S

K_h

134

F⁺

Fluorine atom cation

³S

K_h

135

F⁺

Fluorine atom cation

¹D

K_h

136

Chlorine atom

²P

K_h

137

Cl^-

Chlorine atom anion

¹S

K_h

138

Cl⁺

Chlorine atom cation

³P

K_h

139

Cl⁺

Chlorine atom cation

¹D

K_h

140

Bromine atom

²P

K_h

141

Br^-

Bromine atom anion

¹S

K_h

142

Br⁺

Bromine atom cation

³P

K_h

143

Hydrogen fluoride

¹Σ

C_∞v

144

HF^-

hydrogen fluoride anion

²Σ

C_∞v

145

HF⁺

hydrogen fluoride cation

²Π

C_∞v

146

HCl

Hydrogen chloride

¹Σ

C_∞v

147

HCl^-

hydrogen chloride anion

²Σ

C_∞v

148

HCl⁺

hydrogen chloride cation

²Π

C_∞v

149

HBr

hydrogen bromide

¹Σ

C_∞v

150

HBr^-

hydrogen bromide anion

²Σ

C_∞v

151

HBr⁺

hydrogen bromide cation

²Π

C_∞v

152

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

153

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

154

Neon atom

¹S

K_h

155

Neon atom

156

Krypton atom

¹S

K_h

157

Kr⁺

Krypton cation

²P

K_h

158

HeLi⁺

Helium Lithium cation

159

NeH

neon hydrogen

²Σ

C_∞v

160

ArH⁺

Argon hydride cation

¹Σ

C_∞v

161

KrH⁺

Protonated Krypton

¹Σ

C_∞v

162

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

163

NaLi

lithium sodium

¹Σ

C_∞v

164

Na₂

Sodium diatomic

¹Σ_g

D_∞h

165

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

166

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

167

NaK⁺

Sodium Potassium diatomic cation

168

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

169

BeMg

Beryllium Magnesium

¹Σ

C_∞v

170

LiB

Lithium boride

³Π

C_∞v

171

LiAl

Lithium Aluminum

172

NaAl

Sodium aluminum

¹Σ

C_∞v

173

BeB

Beryllium monoboride

²Π

C_∞v

174

B₂

Boron diatomic

³Σ_g

D_∞h

175

B₂

Boron diatomic

¹Σ_g

D_∞h

176

B₂

Boron diatomic

⁵Σ_u

D_∞h

177

B₂⁺

Boron diatomic cation

²Π

D_∞h

178

BAl

Boron Aluminum

³Σ

C_∞v

179

BGa

Boron Gallium

³Σ

C_∞v

180

AlGa

Aluminum Gallium

³Σ

C_∞v

181

AlGa

Aluminum Gallium

¹Σ

C_∞v

182

Ga₂

Gallium diatomic

³P_iu

183

HBBH

Diborane(2)

³Σ_G

D_∞h

184

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

185

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

186

B₂H₆

Diborane

¹A_g

D_2h

187

B₂H₆⁺

Diborane cation

188

Al₂H₆

dialane

¹A_G

D_2h

189

Ga₂H₆

digallane

¹A_G

D_2h

190

BeC

Beryllium Carbide

³Σ^-

C_∞v

191

BeC

Beryllium Carbide

192

CaC

Calcium monocarbide

193

AlC

Aluminum carbide

⁴Σ

C_∞v

194

BSi

Boron silicide

⁴Σ

C_∞v

195

BSi

Boron silicide

²Σ

C_∞v

196

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

197

C₂

Carbon diatomic

³Σ_g^-

198

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

199

SiC

silicon monocarbide

³Σ

C_∞v

200

SiC

silicon monocarbide

¹Σ

C_∞v

201

GeC

Germanium monocarbide

¹Σ

C_∞v

202

SiGe

Silicon Germanium

203

C₂H

Ethynyl radical

²Σ

C_∞v

204

C₂H^-

Ethynyl anion

¹Σ

C_∞v

205

C₂H₂

Acetylene

¹Σ_g

D_∞h

206

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

207

C₂H₂⁺

acetylene cation

208

H₂CC^-

vinylidene anion

209

HCCH^-

acetylene anion

210

HCCH^-

acetylene anion

211

Si₂H₂

disilyne

212

Si₂H₂

disilyne

213

Si₂H₂

disilyne

214

Si₂H₂

disilyne

215

CH₃Li

methyl lithium

¹A₁

C_3v

216

CH₂BH

methyleneborane

¹A₁

C_2v

217

C₂H₃

vinyl

²A^'

C_s

218

C₂H₃^-

vinyl anion

¹A^'

C_s

219

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

220

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

221

C₂H₄

Ethylene

¹A_g

D_2h

222

C₂H₄^-

Ethylene anion

²A_g

C_2h

223

C₂H₄⁺

Ethylene cation

²B₃

D₂

224

Si₂H₄

Disilene

225

Si₂H₄

Disilene

226

Si₂H₄

Disilene

227

CH₃BH₂

methylborane

¹A^'

C_s

228

C₂H₅

Ethyl radical

²A^'

C_s

229

C₂H₆

Ethane

¹A_1g

D_3d

230

Si₂H₆

disilane

¹E_u

D_3d

231

LiN

Lithium Nitride

³Σ

C_∞v

232

LiP

Lithium monophosphide

233

LiP

Lithium monophosphide

234

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

235

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

236

MgN

Magnesium Nitride

237

MgN

Magnesium Nitride

238

Boron monophosphide

³Π

C_∞v

239

Boron monophosphide

¹Σ

C_∞v

240

AlP

Aluminum monophosphide

³Σ

C_∞v

241

AlP

Aluminum monophosphide

³Π

C_∞v

242

AlP

Aluminum monophosphide

¹Σ

C_∞v

243

GaP

Gallium monophosphide

³Σ

C_∞v

244

GaP

Gallium monophosphide

¹Σ

C_∞v

245

GaAs

Gallium arsenide

³Π

246

GaAs

Gallium arsenide

¹Σ

247

boron nitride

³Π

C_∞v

248

boron nitride

¹Σ

C_∞v

249

Cyano radical

²Σ

C_∞v

250

CN^-

cyanide anion

¹Σ

C_∞v

251

SiP

Silicon monophosphide

²Π

C_∞v

252

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

253

N₂

Nitrogen diatomic

254

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

255

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

256

Phosphorus mononitride

¹Σ

C_∞v

257

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

258

HCN

Hydrogen cyanide

¹Σ

C_∞v

259

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

260

HNC⁺

hydrogen isocyanide cation

261

HCP⁺

Phosphaethyne cation

262

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

263

LiNH₂

lithium amide

264

HBNH

Boranimine

¹Σ

C_∞v

265

H₂NN

Isodiazene

266

N₂H₂

(E)-diazene

¹A_g

C_2h

267

N₂H₂

(Z)-Diazene

¹A₁

C_2v

268

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

269

CH₂NH

Methanimine

¹A^'

C_s

270

CH₂NH⁺

Methanimine cation

271

CHNH₂

aminomethylene

272

CHNH₂⁺

Aminocarbene cation

273

CH₂PH

Phosphaethene

¹A^'

C_s

274

BH₂NH₂

Boranamine

275

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

276

N₂H₄

Hydrazine

¹A

C₂

277

N₂H₄⁺

hydrazine cation

²A_G

C_2h

278

CH₃NH₂

methyl amine

¹A^'

C_s

279

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

280

SiH₃NH₂

Silane, amino

281

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

282

BH₃PH₃

borane phosphine

283

BH₃NH₃

borane ammonia

¹A₁

C_3v

284

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

285

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

286

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

287

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

288

N₂H₇⁺

ammonia ammonium dimer

289

LiO

lithium oxide

²Σ

C_∞v

290

LiS

Lithium monosulfide

²Π

C_∞v

291

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

292

NaO

sodium monoxide

²Σ

C_∞v

293

Potassium monoxide

²Σ

C_∞v

294

KO⁺

Potassium monoxide cation

³Σ

C_∞v

295

NaS

Sodium sulfide

²Π

C_∞v

296

LiSe

Lithium monoselenide

297

CaO

Calcium monoxide

¹Σ

C_∞v

298

CaS

Calcium sulfide

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

KOH

Potassium hydroxide

¹Σ

C_∞v

339

BeOH

beryllium monohydroxide

²A^'

C_s

340

BeOH

beryllium monohydroxide

²Σ

C_∞v

341

HBO

Boron hydride oxide

¹Σ

C_∞v

342

HBS

hydrogen boron sulfide

¹Σ

C_∞v

343

COH

Hydroxymethylidyne

344

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

345

HCO

Formyl radical

²A^'

C_s

346

HCO^-

formyl anion

¹A^'

C_s

347

HCO⁺

Formyl cation

¹Σ

C_∞v

348

HNO

Nitrosyl hydride

¹A^'

C_s

349

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

350

NOH

Hydroxyimidogen

³A^"

C_s

351

NOH⁺

O-protonated nitric oxide

²A^'

C_s

352

HO₂

Hydroperoxy radical

²A^"

C_s

353

HO₂⁺

Hydroperoxy cation

³A^"

C_s

354

HSO⁺

Sulfur Monoxide, S-protonated

355

SOH

Sulfur Hydroxide

356

SOH⁺

Sulfur Monoxide, protonated

357

H₂CO

Formaldehyde

¹A₁

C_2v

358

H₂CO^-

formaldehyde anion

²A^'

C_s

359

H₂CO^-

formaldehyde anion

360

H₂CO⁺

formaldehyde cation

²B₂

C_2v

361

H₂CS

Thioformaldehyde

¹A₁

C_2v

362

H₂CS^-

thioformaldehyde anion

363

H₂CS^-

thioformaldehyde anion

364

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

365

H₂CSe

Selenoformaldehyde

366

H₂NO

nitroxide

²B₁

C_2v

367

H₂NO

nitroxide

²A^'

C_s

368

H₂O₂

Hydrogen peroxide

¹A

C₂

369

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

370

H₂OO

water oxide

371

HOSH

hydrogen thioperoxide

372

H₂S₂

Disulfane

¹A

C₂

373

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

374

H₂Se₂

hydrogen diselenide

375

CH₂OH

Hydroxymethyl radical

²A

C₁

376

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

377

CH₃O^-

methoxy anion

¹A₁

C_3v

378

CH₃O⁺

Methoxy cation

³A₁

C_3v

379

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

380

NH₂OH

hydroxylamine

¹A^'

C_s

381

NH₂OH⁺

Hydroxylamine cation

382

NH₂SH

Thiohydroxylamine

383

NH₂SH

Thiohydroxylamine

384

NH₃S

sulfidoazane

385

CH₃OH

Methyl alcohol

¹A^'

C_s

386

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

387

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

388

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

389

CH₃SH

Methanethiol

¹A^'

C_s

390

CH₃SH⁺

Methanethiol cation

²A^"

C_s

391

SiH₃OH

silanol

392

NH₂OH₂⁺

protonated hydroxylamine

393

NH₃OH⁺

N-protonated hydroxylamine

394

H₂OH₂O

water dimer

¹A^'

C_s

395

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

396

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

397

LiF

lithium fluoride

¹Σ

C_∞v

398

LiCl

lithium chloride

¹Σ

C_∞v

399

NaF

sodium fluoride

¹Σ

C_∞v

400

NaF⁺

sodium fluoride cation

²Σ

C_∞v

401

NaCl

Sodium Chloride

¹Σ

C_∞v

402

LiBr

Lithium Bromide

¹Σ

C_∞v

403

LiF⁺

lithium fluoride cation

²Π

C_∞v

404

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

405

TiCl

Titanium Monochloride

⁴Σ

C_∞v

406

ZnF

Zinc monofluoride

²Σ

C_∞v

407

CaBr

Calcium monobromide

408

Boron monofluoride

¹Σ

C_∞v

409

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

410

AlCl

Aluminum monochloride

¹Σ

C_∞v

411

ScF

Scandium monofluoride

¹Σ

C_∞v

412

GaF

Gallium monofluoride

¹Σ

C_∞v

413

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

414

AlBr

Aluminum monobromide

415

GaCl

Gallium monochloride

¹Σ_G

C_∞v

416

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

417

GaBr

Gallium monobromide

418

Fluoromethylidyne

²Π

C_∞v

419

SiF

silicon monofluoride

²Π

C_∞v

420

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

421

SiCl

Clorosilylidyne

²Π

C_∞v

422

CBr

Carbon monobromide

²Π

C_∞v

423

GeF

Germanium monofluoride

²Π

C_∞v

424

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

425

GeCl

Germanium monochloride

²Π

C_∞v

426

GeCl⁺

Germanium monochloride cation

427

SiBr

Silicon monobromide

²Π

C_∞v

428

SiBr⁺

Silicon monobromide cation

429

NCl

nitrogen monochloride

³Σ

C_∞v

430

AsF

Arsenic monofluoride

³Σ

C_∞v

431

AsCl

Arsenic monochloride

³Σ

C_∞v

432

PBr

Phosphorus monobromide

433

Oxygen monofluoride

²Π

C_∞v

434

ClO

Monochlorine monoxide

²Π

C_∞v

435

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

436

Monosulfur monofluoride

²Π

C_∞v

437

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

438

SCl

sulfur monochloride

²Π

C_∞v

439

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

440

BrO

Bromine monoxide

²Π

C_∞v

441

BrO⁺

Bromine monoxide cation

442

SeF

Selenium monofluoride

²Π

C_∞v

443

SBr

Sulfur monobromide radical

444

SBr⁺

Sulfur monobromide cation

445

SeCl

Selenium monochloride

²Π

C_∞v

446

SeBr

Selenium monobromide

447

BrCl

Bromine monochloride

¹Σ

C_∞v

448

F₂

Fluorine diatomic

¹Σ_g

D_∞h

449

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

450

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

451

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

452

ClF⁺

clorine monofluoride cation

²Π

C_∞v

453

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

454

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

455

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

456

BrF

Bromine monofluoride

¹Σ

C_∞v

457

Br₂

Bromine diatomic

¹Σ_g

D_∞h

458

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

459

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

460

HCF

Fluoromethylene

¹A^'

C_s

461

HCF

Fluoromethylene

³A^"

C_s

462

HSiF

fluorosilylene

463

HSiCl

Chlorosilylene

464

HSiBr

monobromosilylene

465

HOF

Hypofluorous acid

¹A^'

C_s

466

HOCl

hypochlorous acid

¹A^'

C_s

467

HOCl⁺

hypochlorous acid cation

468

HOBr

Hypobromous acid

¹A^'

C_s

469

F₂H⁺

Fluorine, protonated

¹A^'

C_s

470

ClFH⁺

Chlorine fluoride, F-protonated

471

FClH⁺

Chlorine fluoride, Cl-protonated

472

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

473

CH₂Br

bromomethyl radical

474

CH₂F

fluoromethyl radical

²A

C_s

475

CH₂F⁺

fluoromethyl cation

476

CH₂Cl⁺

chloromethyl cation

477

CH₂Cl

chloromethyl radical

²A^'

C_s

478

CH₂Cl

chloromethyl radical

²B₁

C_2v

479

NH₂Cl

chloramine

¹A^'

C_s

480

CH₃F⁺

methyl fluoride cation

481

CD₃F

methylfluoride-d3

¹A₁

C_3v

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

²A₂

C_2v

508

C₃H₅

Allyl radical

²A^"

C_s

509

C₃H₆

Cyclopropane

¹A₁^'

D_3h

510

CH₂CHCH₃

Propene

¹A^'

C_s

511

C₃H₇

n-Propyl radical

²A^"

C₁

512

C₃H₇⁺

cyclopropane, protonated

513

CH₃CHCH₃

Isopropyl radical

²A

C₂

514

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

515

C₃H₈

Propane

¹A₁

C_2v

516

Si₃H₈

trisilane

517

LiCN

lithium cyanide

¹Σ

C*V LiCN

518

LiCN

lithium cyanide

¹A^'

C_s

519

LiCN

lithium cyanide

¹Σ

C*V LiNC

520

NaCN

Sodium Cyanide

¹Σ

C_∞v

521

NaCN

Sodium Cyanide

¹A

C_s

522

NaCN

Sodium Cyanide

¹Σ

C_∞v

523

KCN

Potassium cyanide

¹Σ

C_∞v

524

KCN

Potassium cyanide

¹Σ

C_∞v

525

KCN

Potassium cyanide

¹A^'

C_s

526

ZnCN

Zinc monocyanide

²Σ

C_∞v

527

ZnNC

Zinc isocyanide

²Σ

C_∞v

528

AlCN

Aluminum monocyanide

529

AlNC

Aluminum isocyanide

530

CNN

Diazocarbene

531

N₃

azide radical

²Π_g

D_∞h

532

N₃⁺

azide cation

³Σ_g

D_∞h

533

N₃⁺

azide cation

³Σ

C_∞v

534

HCCN

cyanomethylene

³A^"

C_s

535

HCCN

cyanomethylene

³Σ

C_∞v

536

HCCN

cyanomethylene

537

HN₃

hydrogen azide

¹A^'

C_s

538

HN₃⁺

Hydrazoic acid cation

539

HNCNH

diiminomethane

¹A

C₂

540

NH₂CN

cyanamide

¹A₁

C_2v

541

HNNNH⁺

1,2-Triazadienium

542

NH₂NN⁺

hydrazoic acid, protonated

543

CH₃CN

Acetonitrile

¹A₁

C_3v

544

CH₃CN^-

acetonitrile anion

²E

C_3v

545

CH₃CN^-

acetonitrile anion

²A^'

C_s

546

CHNCH₂

2H-Azirine

547

CHNHCH

1H-Azirine

548

H₂CCNH

Ethenimine

549

H₂CNCH

methyleneaminomethylene

550

HCCNH₂

Ethynamine

551

HCNCH₂⁺

2H-Azirine cation

552

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

553

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

554

NH₂CNH⁺

cyanamide, cn protonated

555

NH₃CN⁺

cyanamide, amine protonated

556

CH₂CHNH

vinylazine

²A^"

CS cis

557

CH₂CHNH

vinylazine

²A^"

CS trans

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

CS₂^-

Carbon disulfide anion

²A₁

C_2v

582

TiO₂

Titanium dioxide

¹A₁

C_2v

583

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

584

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

585

OCSe

Carbonyl selenide

¹Σ

C_∞v

586

SCSe

Carbon sulfide selenide

587

CSe₂

Carbon diselenide

¹A₁

D_∞h

588

NO₂

Nitrogen dioxide

²A₁

C_2v

589

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

590

NSO

sulfinyl amidogen

591

SNO

Nitrogen oxide sulfide

592

O₃

Ozone

¹A₁

C_s

593

SO₂

Sulfur dioxide

¹A₁

C_2v

594

SSO

Disulfur monoxide

¹A^'

C_s

595

S₃

Sulfur trimer

¹A₁

C_2v

596

S₃

Sulfur trimer

597

S₃⁺

Sulfur trimer cation

²B₂

C_2v

598

SeO₂

Selenium dioxide

¹A₁

C_2v

599

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

600

HCCO

ketenyl radical

²Π

C_∞v

601

HCCO

ketenyl radical

²A^"

C_s

602

HCNO

fulminic acid

¹Σ

C_∞v

603

HCNO

fulminic acid

¹A^'

C_s

604

HNCS

Isothiocyanic acid

605

HSCN

thiocyanic acid

¹A^'

C_s

606

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

607

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

608

HOCO

Hydrocarboxyl radical

¹A^'

cis

609

HOCO

Hydrocarboxyl radical

¹A^'

trans

610

O₃H⁺

protonated ozone

¹A^'

C_s

611

O₃H⁺

protonated ozone

612

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

613

C₂H₂O

Oxirene

¹A₁

C_2v

614

CH₂CO

Ketene

¹A₁

C_2v

615

CH₂CS

Thioketene

616

Be(OH)₂

Beryllium hydroxide

617

Be(OH)₂

Beryllium hydroxide

618

NH₂NO

Nitrosamide

¹A

C₁

619

H₂COO

Dioxymethyl radical

²A^'

C_s

620

H₂COO⁺

dioxymethyl cation

²A^'

C_s

621

HCOOH

Formic acid

¹A^'

C_s

622

HCOOH

Formic acid

623

HSSSH

trisulfane

¹A^'

C_s

624

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

625

BH₃CO

Borane carbonyl

¹A₁

C_3v

626

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

627

CH₂COH⁺

ketene, protonated

628

CH₂NOH

formaldoxime

¹A^'

C_s

629

CH₃NO

nitrosomethane

¹A^'

C_s

630

CHONH₂

formamide

¹A^'

Planar

631

CHONH₂

formamide

¹A

Non-Planar

632

CNOH₃

1,2-oxaziridine

¹A

C₁

633

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

634

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

635

CHSNH₂

thioformamide

636

NHCHSH

Methanimidothioic acid

637

C₂H₄O

Ethylene oxide

¹A₁

C_2v

638

C₂H₄O⁺

ethylene oxide cation

639

CH₃CHO

Acetaldehyde

¹A^'

C_s

640

CH₃CHO⁺

acetaldehyde cation

641

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

642

C₂H₄S

Thiirane

¹A₁

C_2v

643

CH₂CHSH

Ethenethiol

644

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

645

NH₂CHOH⁺

Formamide, O-protonated

646

CH₃SSH

Hydrogen methyl disulfide

647

HSCH₂SH

Methanedithiol

648

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

649

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

650

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

651

NH₂CH₂OH

aminomethanol

652

CH₃CH₂OH

Ethanol

¹A^'

C_s

653

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

654

CH₃CH₂SH

ethanethiol

¹A^'

C_s

655

CH₃CH₂SH

ethanethiol

¹A

C₁

656

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

657

CH₃SCH₃⁺

dimethyl sulfide cation

658

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

659

CuF₂

Copper difluoride

²Π_g

D_∞h

660

CNF

iso cyanogen fluoride

¹Σ

C_∞v

661

BrCN

Cyanogen bromide

¹Σ

C_∞v

662

FBO

Boron monofluoride monoxide

663

BeBr₂

Beryllium bromide

664

CaBr₂

Calcium dibromide

665

FCO

Carbonyl fluoride

²A^'

C_s

666

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

667

ClCO

carbonyl monochloride

²A^'

C_s

668

BF₂

Boron difluoride radical

²A₁

C_2v

669

FNO

Nitrosyl fluoride

¹A^'

C_s

670

ClNO

Nitrosyl chloride

¹A^'

C_s

671

FNS

Thionitrosyl fluoride

¹A^'

C_s

672

FSN

Thiazyl fluoride

¹A^'

C_s

673

OPCl

Phosphorus oxychloride

674

CF₂

Difluoromethylene

¹A₁

D_∞h

675

CFCl

chlorofluoromethylene

¹A^'

C_s

676

SiF₂

Silicon difluoride

¹A₁

C_2v

677

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

678

GeCl₂

Germanium dichloride

¹A₁

C_2v

679

CBr₂

dibromomethylene

¹A₁

C_2v

680

CBr₂

dibromomethylene

³B₁

C_2v

681

FOO⁺

Fluorine dioxide cation

682

OClO

Chlorine dioxide

²B₁

D_∞h

683

OClO^-

Chlorine dioxide anion

¹A^'

C_s

684

ClSO

Sulfur chloride oxide

²A^"

C_s

685

BrOO

Bromine dioxide

686

OBrO

Bromine dioxide radical

²B₁

C_2v

687

PF₂

Phosphorus difluoride

688

PF₂⁺

Phosphorus difluoride cation

689

FClO

chlorosyl fluoride

¹A^'

C_s

690

ClOF

Chlorine hypofluorite

¹A^'

C_s

691

SF₂

sulfur difluoride

¹A₁

C_2v

692

SeF₂

Selenium difluoride

693

SeCl₂

Selenium Dichloride

694

SBr₂

Sulfur dibromide

695

SeBr₂

Selenium dibromide

696

Br₃^-

tribromide anion

697

SFCl

Sulfur chloride fluoride

698

HCCF

Fluoroacetylene

¹Σ

C_∞v

699

HCCCl

Chloroacetylene

¹Σ

C_∞v

700

HCCBr

bromoacetylene

¹Σ

C_∞v

701

HFCO⁺

formyl fluoride cation

²A^'

C_s

702

CHCl₂

dichloromethyl radical

²B₁

C_2v

703

CHCl₂

dichloromethyl radical

²A^'

C_s

704

CHF₂

difluoromethyl radical

²A

C_s

705

CHF₂⁺

difluoromethyl cation

706

CHFCl

Chlorofluoromethyl radical

707

CHFCl⁺

Chlorofluoromethyl cation

708

CHCl₂⁺

dichloromethyl cation

709

CHBr₂

dibromomethyl radical

710

NHF₂

difluoramine

711

NHCl₂

dichloroamine

712

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

713

SiH₂F₂

difluorosilane

714

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

715

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

716

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

717

CH₂Br₂

dibromomethane

¹A₁

C_2v

718

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

719

CH₃MgBr

Methyl Magnesium Bromide

720

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

721

CH₂FOH

fluoromethanol

722

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

723

CHClCH₃

1-chloroethyl radical

²A

C₁

724

C₂H₅Br

Ethyl bromide

¹A^'

C_s

725

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

726

C₄

Carbon tetramer

³Σ_g

D_∞h

727

C₄

Carbon tetramer

728

C₄H₂

Diacetylene

¹Σ_g

D_∞h

729

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

730

C₄H₄

Tetrahedrane

731

C₄H₆

1-Methylcyclopropene

¹A

C₁

732

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

733

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

734

C₄H₈

methylcyclopropane

¹A^'

C_s

735

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

736

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

737

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

738

Li₃N

trilithium nitride

¹A^'

D_3h

739

Li₃N

trilithium nitride

¹A₁

C_3v

740

C₂N₂

Cyanogen

¹Σ_g

D_∞h

741

As₄

Arsenic tetramer

¹A₁

T_d

742

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

743

H₂CNCN

cyanamide, methylene

744

HNCCNH

Ethenediimine

745

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

746

CH₃N₃

methyl azide

¹A^'

C_s

747

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

748

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

749

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

750

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

751

C₂H₅CN

ethyl cyanide

¹A^'

C_s

752

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

753

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

754

H₂NCHCHNH₂

diaminoethylene

755

CH₇N₃

triaminomethane

756

C₄H₈

cyclobutane

¹A₁

D_2d

757

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

758

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

759

N(SiH₃)₃

trisilylamine

760

(CH₃)₃NH⁺

protonated trimethyl amine

761

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

762

K₂O₂

dipotassium dioxide

763

C₃O

Tricarbon monoxide

¹Σ

C_∞v

764

ONNO

NO dimer

¹A_g

trans C2H

765

ONNO

NO dimer

¹A₁

cis C2V

766

S₂N₂

Disulfur dinitride

¹A_G

D_2h

767

CS₃^--

Carbonotrithioate

768

NO₃^-

nitrate anion

¹A₁^'

D_3h

769

SO₃

Sulfur trioxide

¹A₁^'

D_3h

770

SO₃^--

Sulfate dianion

771

S₄

Sulfur tetramer

772

S₄

Sulfur tetramer

773

S₄

Sulfur tetramer

774

HNO₃

Nitric acid

¹A^'

C_s

775

NH₂NO₂

nitramide

¹A^'

C_s

776

C₃H₂O

Propadienal

777

C₃H₂O

Propadienal

778

C₂H₂O₂

Ethanedial

¹A_g

C_2h

779

H₂SO₃

Sulfurous acid

¹A^'

C_s

780

C₂H₃NO

Nitrosoethylene

781

CH₃NCO

methylisocyante

782

HOCH₂CN

cyanomethanol

783

CH₃NO₂

Methane, nitro-

¹A^'

C_s

784

NH₂COOH

Carbamic acid

¹A^'

C_s

785

NH₂COOH

Carbamic acid

¹A

C₁

786

H₃AlO₃

Aluminum hydroxide

787

CH₂CHCHO

Acrolein

¹A^'

C_s

788

CH₂CHCHO

Acrolein

789

NH₂CONH₂

Urea

¹A₁

C_2v

790

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

791

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

792

CH₃COCH₂

Acetonyl radical

²A^"

C_s

793

CH₂C(OH)NH₂

1-amino vinyl alchohol

794

CH₃C(OH)=NH

Ethaninidic acid

795

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

796

HCONHCH₃

N-methylformamide

¹A^'

CS cis

797

HCONHCH₃

N-methylformamide

¹A^'

CS trans

798

CH₃CSNH₂

Ethanethioamide

799

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

800

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

801

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

802

C₃H₅OH

Cyclopropanol

¹A

C₁

803

C₃H₆O

2-Propen-1-ol

¹A

C₁

804

C₃H₆O

Acetone enol

¹A^'

C_s

805

C₃H₆O

Oxetane

¹A₁

C_2v

806

C₃H₆O

Oxetane

¹A^'

C_s

807

CH₃CH₂CHO

Propanal

¹A^'

C_s

808

CH₃COCH₃

Acetone

¹A₁

C_2v

809

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

810

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

811

C₃H₇OH

1-Propanol

812

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

813

Li₂F₂

Lithium fluoride dimer

814

FNO₂

Nitryl fluoride

¹A₁

C_2v

815

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

816

ClONO

chlorine nitrite

¹A^'

CS cis

817

CF₂O

Carbonic difluoride

¹A₁

C_2v

818

CF₂O⁺

Carbonic difluoride cation

819

BF₃⁺

boron trifluoride cation

²B₂

C_2v

820

BF₃⁺

boron trifluoride cation

821

BClF₂

Chlorodifluoroborane

822

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

823

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

824

BCl₃⁺

Boron Trichloride cation

825

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

826

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

827

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

828

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

829

CF₂Cl

difluorochloromethyl radical

830

SiF₃

Silicon trifluoride radical

²A₁

C_3v

831

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

832

CFCl₂

dichlorofluoromethyl radical

833

CBr₃

tribromomethyl radical

834

ClO₂F

Chloryl fluoride

¹A^'

C_s

835

ClOOCl

Dichlorine dioxide

¹A

C₂

836

SSCl₂

Thiothionyl chloride

837

NF₃

Nitrogen trifluoride

¹A₁

C_3v

838

NCl₃

nitrogen trichloride

¹A₁

C_3v

839

AsCl₃

Arsenous trichloride

¹A₁

C_3v

840

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

841

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

842

ClF₃

Chlorine trifluoride

¹A₁

C_2v

843

HClO₃

Chloric Acid

¹A^'

C_s

844

HClO₃

Chloric Acid

¹A

C₁

845

CHF₃

Methane, trifluoro-

¹A₁

C_3v

846

SiHF₃

trifluorosilane

847

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

848

CHFClBr

fluorochlorobromomethane

¹A

C₁

849

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

850

CHBr₂F

dibromofluoromethane

851

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

852

AsF₃H⁺

Arsenic trifluoride, protonated

853

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

854

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

855

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

856

CHBrCHBr

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

857

CHBrCHBr

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

858

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

859

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

860

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

861

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

862

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

863

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

864

CH₂BrCH₂Cl

1-bromo-2-chloroethane

865

CH₂BrCH₂Cl

1-bromo-2-chloroethane

866

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

867

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

868

CH₂CHCH₂F

Allyl Fluoride

869

CH₂CHCH₂F

Allyl Fluoride

870

CH₃CHCHF

trans-1-Fluoro-1-propene

871

CH₂FCH₂OH

2-fluoroethanol

872

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

873

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

874

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

875

CH₂FCH₂CH₃

1-Fluoropropane

876

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

877

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

878

B₅H₉

pentaborane9

879

C₅H₄

pentatetraene

880

C₅H₆

Propellane

¹A₁

D_3h

881

C₅H₈

Bicyclo[1.1.1]pentane

882

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

883

CH₂N₄

1H-Tetrazole

¹A^'

C_s

884

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

885

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

886

C₄H₄N

pyrrolide radical

²A₂

C_2v

887

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

888

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

889

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

890

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

891

C₄H₅N

Pyrrole

¹A₁

C_2v

892

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

893

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

894

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

895

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

896

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

897

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

898

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

899

B₂O₃

diboron trioxide

900

B₂O₃

diboron trioxide

901

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

902

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

903

HSO₄^-

bisulfate anion

¹A^'

C_s

904

CHOOCHO

diformyl ether

905

C₃H₃NO

Isoxazole

¹A^'

C_s

906

C₃H₃NO

Oxazole

¹A^'

C_s

907

C₃H₃NS

Thiazole

908

C₄H₄O

Furan

¹A₁

C₂

909

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

910

C₄H₄Se

selenophene

911

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

912

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

913

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

914

CH₂CHSCHCH₂

Divinyl sulfide

915

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

916

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

917

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

918

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

919

C₄H₁₀O

1-Butanol

¹A^'

C_s

920

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

921

C₄H₁₀O

Methyl propyl ether

¹A

C₁

922

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

923

C₄H₉SH

1-Butanethiol

924

BrONO₂

Bromine nitrate

¹A^'

C_s

925

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

926

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

927

TiF₄

Titanium tetrafluoride

¹A₁

T_d

928

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

929

GeF₄

Germanium tetrafluoride

¹A₁

T_d

930

CCl₄

Carbon tetrachloride

¹A₁

T_d

931

CBrCl₂F

bromodichlorofluoromethane

932

CBr₂ClF

dibromochlorofluoromethane

933

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

934

CFBr₃

fluorotribromomethane

¹A₁

C_3v

935

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

936

CBr₄

Carbon tetrabromide

¹A₁

T_d

937

SiBr₄

Silicon tetrabromide

¹A₁

T_d

938

GeBr₄

Germanium tetrabromide

939

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

940

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

941

SeF₄

Selenium tetrafluoride

942

SCl₄

Sulfur tetrachloride

943

CH₂ClCCCl

1,3-dichloropropyne

944

CHCl₂CCH

3,3-dichloropropyne

945

CHCl₂CHO

dichloroacetaldehyde

946

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

947

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

948

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

949

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

950

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

951

CH₂FCH₂CH₂F

1,3-difluoropropane

952

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

953

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

954

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

955

C₂H₂N₂O

Furazan

956

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

957

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

958

C₆H₂

hexatriyne

¹Σ_g

D_∞h

959

C₆H₆

Prismane

960

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

961

C₆H₆

Benzene

¹A_1g

D_6h

962

C₆H₆

Benzvalene

¹A₁

C_2v

963

C₆H₆

Dewar Benzene

964

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

965

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

966

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

967

C₆H₈

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

¹A^'

C_2h

968

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

969

C₆H₁₀

3-Hexyne

¹A₁

C_2v

970

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

971

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

972

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

973

C₆H₁₂

hex-1-ene

¹A^'

C_s

974

N₃P₃

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

975

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

976

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

977

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

978

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

979

C₃H₂O₃

vinylene carbonate

980

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

981

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

982

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

983

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

984

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

985

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

986

C₅H₆O

2H-Pyran

987

C₅H₆O

Pentadienal

988

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

989

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

990

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

991

C₅H₈O

Cyclopentanone

¹A

C₂

992

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

993

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

994

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

995

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

996

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

997

C₄F₂

difluorobutadiyne

998

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

999

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1000

C₂ClF₃

Ethene, chlorotrifluoro-

1001

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1002

CFClCClF

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

¹A_G

C_2h

1003

CFClCFCl

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

¹A₁

C_2v

1004

C₂Br₄

tetrabromoethene

1005

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1006

SiF₅^-

silicon pentafluoride anion

1007

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1008

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1009

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1010

CHFClCHClF

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

¹A_G

C_i

1011

CHFClCHFCl

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

¹A

C₂

1012

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1013

CHCl₂CHCl₂

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

1014

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1015

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1016

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1017

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1018

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1019

C₄H₈O₂

Butanoic acid

¹A

C₁

1020

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1021

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1022

CH(CN)₃

tricyanomethane

1023

HN=C=C(CN)₂

Dicyanoketenimine

1024

C₅H₄O₂

furfural

¹A^'

OCCO cis

1025

C₅H₄O₂

furfural

¹A^'

OCCO trans

1026

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1027

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1028

C₅H₈O₂

Acetylacetone

¹A

C₂

1029

C₇H₁₀

Norbornene

1030

C₆H₁₂O

Oxepane

1031

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1032

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1033

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1034

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1035

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1036

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1037

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1038

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1039

C₈H₆

Calicene

¹A₁

C_2v

1040

C₈H₈

cubane

¹A_1G

O_h

1041

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1042

C₈H₁₆

cyclooctane

¹A₁

D_4d

1043

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1044

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1045

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1046

C₅H₉NO₂

Proline

¹A

C₁

1047

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1048

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1049

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1050

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1051

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1052

C₆H₄Cl₂

1,4-dichlorobenzene

1053

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1054

C₉H₂₀

Nonane

¹A₁

C_2v

1055

C(CN)₄

tetracyanomethane

¹A₁

T_d

1056

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1057

C₃F₆

hexafluoropropene

1058

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1059

C₈H₁₈O

1-Octanol

1060

C₁₀H₈

Azulene

¹A₁

C_2v

1061

C₁₀H₈

naphthalene

¹A_g

D_2h

1062

C₁₀H₁₀

bullvalene

1063

C₁₀H₂₂

Decane

¹A_G

C_2h

1064

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1065

C₁₂H₈

biphenylene

¹A_g

D_2h

1066

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1067

S₂F₁₀

disulphur decafluoride

1068

C₁₃H₁₀

Fluorene

1069

C₁₄H₁₄

Bibenzyl

¹A

C₂

1070

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1071

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1072

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1073

C₂₄H₁₂

Coronene

¹A_1G

D_6h

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 anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	CaH⁺	Calcium monohydride cation	cah+
43	ZnH	Zinc monohydride	znh
44	BeH₂	beryllium dihydride	beh2
45	CaH₂	Calcium Hydride	cah2
46	ZnH₂	Zinc hydride	znh2
47	B	Boron atom	b
48	B^-	Boron atom anion	b-
49	B⁺	Boron atom cation	b+
50	BH^-	boron monohydride anion	bh-
51	BH⁺	boron monohydride cation	bh+
52	AlH	aluminum monohydride	alh
53	AlH^-	aluminum monohydride anion	alh-
54	AlH⁺	aluminum monohydride cation	alh+
55	BH₂	boron dihydride	bh2
56	BH₂⁺	Boron dihydride cation	bh2+
57	AlH₂	aluminum dihydride	alh2
58	AlH₂^-	aluminum dihydride anion	alh2-
59	AlH₂⁺	aluminum dihydride cation	alh2+
60	BH₃	boron trihydride	bh3
61	BH₃^-	boron trihydride anion	bh3-
62	AlH₃⁺	aluminum trihydride cation	alh3+
63	GaH₃	Gallium trihydride	gah3
64	AlH₄^-	Aluminum tetrahydride anion	alh4-
65	C^-	Carbon atom anion	c-
66	C⁺	Carbon atom cation	c+
67	Si⁺	Silicon atom cation	si+
68	Ti	Titanium atom	ti
69	Ti^-	Titanium atom anion	ti-
70	Ti⁺	Titanium atom cation	ti+
71	Sn	Tin atom	sn
72	Sn⁺	Tin cation	sn+
73	CH^-	methylidyne anion	ch-
74	CH⁺	Methylidyne cation	ch+
75	SiH^-	silicon monohydride anion	sih-
76	SiH₂	silicon dihydride	sih2
77	SiH₂^-	silicon dihydride anion	sih2-
78	SiH₂⁺	silicon dihydride cation	sih2+
79	SiH₃^-	Silyl anion	sih3-
80	CD₄	methane-d4	cd4
81	CH₂D₂	methane-d2	ch2d2
82	CH₃D	methane-d	ch3d
83	CH₄⁺	Methane cation	ch4+
84	CHD₃	methane-d3	chd3
85	SiH₄⁺	Silane cation	sih4+
86	SnH₄	Stannane	snh4
87	N^-	Nitrogen atom anion	n-
88	N⁺	Nitrogen atom cation	n+
89	P^-	Phosphorus atom anion	p-
90	P⁺	Phosphorus atom cation	p+
91	Sb	Antimony atom	sb
92	NH	Imidogen	nh
93	NH^-	Imidogen anion	nh-
94	NH⁺	imidogen cation	nh+
95	PH^-	phosphorus monohydride anion	ph-
96	PH⁺	phosphorus monohydride cation	ph+
97	SbH	Antimony monohydride	sbh
98	ND₂	Amidogen-d2	nd2
99	NH₂^-	amino anion	nh2-
100	PH₂	Phosphino radical	ph2
101	PH₂^-	Phosphino anion	ph2-
102	PH₂⁺	Phosphino cation	ph2+
103	AsH₂	Arsenic dihydride	ash2
104	AsH₂⁺	Arsenic dihydride cation	ash2+
105	ND₃	Ammonia-d3	nd3
106	SbH₃	Stibine	sbh3
107	O^-	Oxygen atom anion	o-
108	O⁺	Oxygen atom cation	o+
109	Cr	Chromium atom	cr
110	Te	Tellurium atom	te
111	Te⁺	Tellurium atom cation	te+
112	DO	Hydroxyl-d	od
113	DS	Mercapto-d	ds
114	TeH	Telluryl radical	teh
115	D₂O	Deuterium oxide	d2o
116	D₂S	Hydrogen sulfide-d2	d2s
117	H₂Te	Hydrogen Telluride	h2te
118	Mn	Manganese atom	mn
119	I	Iodine atom	iodine
120	I^-	Iodine atom anion	iodine-
121	I⁺	Iodine atom cation	iodine+
122	DF	Hydrofluoric acid-d	df
123	DCl	Hydrochloric acid-d	dcl
124	HI	Hydrogen iodide	hi
125	HI⁺	Hydrogen iodide cation	hi+
126	H₂F⁺	dihydrogen fluoride cation	h2f+
127	H₂I⁺	Iodonium	h2i+
128	Ne^-	Neon atom anion	ne-
129	Ne⁺	Neon atom cation	ne+
130	Ar	Argon atom	ar
131	Ar^-	Argon atom anion	ar-
132	Ar⁺	Argon atom cation	ar+
133	Fe	Iron atom	fe
134	Xe	Xenon atom	xe
135	NeH⁺	neon hydrogen cation	neh+
136	XeH⁺	Xenon, protonated	xeh+
137	Co	Cobalt atom	cobalt
138	Ni	Nickel atom	ni
139	Li₂	Lithium diatomic	li2
140	Li₂^-	lithium diatomic anion	li2-
141	NaLi^-	lithium sodium anion	lina-
142	NaLi⁺	lithium sodium cation	lina+
143	LiK	Lithium Potassium	lik
144	NaK	Sodium Potassium	nak
145	K₂	Potassium diatomic	k2
146	Cu₂	Copper diatomic	cu2
147	LiBe	Lithium Beryllium	libe
148	LiMg	Lithium magnesium	limg
149	NaBe	Sodium Beryllium	nabe
150	NaMg	Sodium Magnesium	namg
151	Be₂^-	Beryllium diatomic anion	be2-
152	Be₂⁺	Beryllium diatomic cation	be2+
153	Mg₂	Magnesium diatomic	mg2
154	Mg₂^-	magnesium diatomic anion	mg2-
155	Mg₂⁺	magnesium diatomic cation	mg2+
156	Ca₂	Calcium diatomic	ca2
157	B₂^-	Boron diatomic anion	b2-
158	Al₂	Aluminum diatomic	al2
159	Al₂^-	aluminum diatomic anion	al2-
160	Al₂⁺	aluminum diatomic cation	al2+
161	LiBH₄	Lithium borohydride	libh4
162	BC^-	boron monocarbide anion	bc-
163	BC⁺	boron monocarbide cation	bc+
164	C₂^-	carbon diatomic anion	c2-
165	SiC^-	silicon monocarbide anion	sic-
166	SiC⁺	silicon monocarbide cation	sic+
167	Si₂	Silicon diatomic	si2
168	Si₂^-	silcon diatomic anion	si2-
169	Si₂⁺	silcon diatomic cation	si2+
170	Ge₂	Germanium diatomic	ge2
171	C₂H⁺	Ethynyl cation	c2h+
172	ZnCH₂	Zinc methylene	znch2
173	CCH₂	vinylidene	vinylidene
174	CuCH₃	monomethyl copper	cuch3
175	ZnCH₃	Zinc monomethyl	znch3
176	CH₃CH	methylmethylene	ch3ch
177	CH₂SiH₂	silaethylene	ch2sih2
178	C₂H₅^-	Ethyl anion	c2h5-
179	C₂H₅⁺	Ethyl cation	c2h5+
180	C₂H₆⁺	ethane cation	c2h6+
181	CH₃SiH₃	methyl silane	ch3sih3
182	GeH₃CH₃	methyl germane	geh3ch3
183	C₂H₇⁺	Ethane, protonated	c2h7+
184	LiN⁺	Lithium Nitride cation	lin+
185	BeN^-	Beryllium mononitride anion	ben-
186	BN^-	boron nitride anion	bn-
187	AlN^-	aluminum mononitride anion	aln-
188	AlN⁺	aluminum mononitride cation	aln+
189	BN⁺	boron nitride cation	bn+
190	AlN	Aluminum nitride	aln
191	CN⁺	Cyano cation	cn+
192	CP	Carbon monophosphide	cp
193	CP^-	carbon monophosphide anion	cp-
194	CP⁺	carbon monophosphide cation	cp+
195	SiN	Silicon nitride	sin
196	SiN^-	silicon mononitride anion	sin-
197	SiN⁺	silicon mononitride cation	sin+
198	SiP^-	Silicon monophosphide anion	sip-
199	SiP⁺	Silicon monophosphide cation	sip+
200	TiN	Titanium mononitride	tin
201	PN^-	phosphorus nitride anion	pn-
202	PN⁺	phosphorus nitride cation	pn+
203	P₂^-	phosphorus diatomic anion	p2-
204	P₂⁺	phosphorus diatomic cation	p2+
205	AsN	Arsenic mononitride	asn
206	AsP	Arsenic monophosphide	asp
207	SbN	Antimony nitride	sbn
208	As₂	Arsenic diatomic	as2
209	HNB	hydrogen nitrogen boron	hnb
210	HNC	hydrogen isocyanide	hnc
211	HCN^-	Hydrogen cyanide anion	hcn-
212	HCP	Phosphaethyne	hcp
213	NNH	Dinitrogen monohydride	nnh
214	HPO	Hydrogen phosphorus oxide	hpo
215	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
216	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
217	H₂CN⁺	hydrocyanonium cation	h2cn+
218	HCNH⁺	N-protonated HCN	hcnh+
219	P₂H₄	Diphosphine	p2h4
220	CH₃PH₂	Methyl phosphine	ch3ph2
221	CH₃NH₃⁺	protonated methylamine	ch3nh3+
222	LiO^-	lithium oxide anion	lio-
223	LiO⁺	lithium oxide cation	lio+
224	NaO^-	sodium oxide anion	nao-
225	NaO⁺	sodium oxide cation	nao+
226	CuO	Copper Monoxide	cuo
227	BeO	beryllium oxide	beo
228	BeO^-	Beryllium monoxide anion	beo-
229	BeS	beryllium sulfide	bes
230	MgO	magnesium oxide	mgo
231	MgO^-	magnesium oxide anion	mgo-
232	MgO⁺	magnesium oxide cation	mgo+
233	MgS	magnesium sulfide	mgs
234	MgS^-	magnesium sulfide anion	mgs-
235	MgS⁺	magnesium sulfide cation	mgs+
236	ZnO	zinc monoxide	zno
237	ZnS	Zinc sulfide	zns
238	BeS^-	Beryllium monosulfide anion	bes-
239	BeS⁺	Beryllium monosulfide cation	bes+
240	BO^-	boron monoxide anion	bo-
241	AlO	Aluminum monoxide	alo
242	AlO^-	Aluminum monoxide anion	alo-
243	AlO⁺	aluminum monoxide cation	alo+
244	BS	boron sulfide	bs
245	BS^-	boron monosulfide anion	bs-
246	BS⁺	boron monosulfide cation	bs+
247	AlS	Aluminum sulfide	als
248	AlS^-	aluminum monosulfide anion	als-
249	AlS⁺	aluminum monosulfide cation	als+
250	BO⁺	boron monoxide cation	bo+
251	CS	carbon monosulfide	cs
252	CS^-	carbon monosulfide anion	cs-
253	CS⁺	carbon monosulfide cation	cs+
254	SiO^-	silicon monoxide anion	sio-
255	SiO⁺	silicon monoxide cation	sio+
256	SiS^-	silicon monosulfide anion	sis-
257	SiS⁺	silicon monosulfide cation	sis+
258	CSe^-	Carbon monoselenide anion	cse-
259	CSe⁺	Carbon monoselenide cation	cse+
260	NS^-	nitrogen sulfide anion	ns-
261	NS⁺	nitrogen sulfide cation	ns+
262	PO^-	phosphorus monoxide anion	po-
263	PO⁺	phosphorus monoxide cation	po+
264	PS^-	phosphorus monosulfide anion	ps-
265	PS⁺	phosphorus monosulfide cation	ps+
266	AsO	Arsenic monoxide	aso
267	SO^-	sulfur monoxide anion	so-
268	S₂^-	sulfur diatomic anion	s2-
269	S₂⁺	sulfur diatomic cation	s2+
270	SeO^-	selenium monoxide anion	seo-
271	SeO⁺	selenium monoxide cation	seo+
272	SeS	Selenium monosulfide	ses
273	SeS^-	selenium monosulfide anion	ses-
274	SeS⁺	selenium monosulfide cation	ses+
275	TeO	Tellurium monoxide	teo
276	Se₂^-	selenium diatomic anion	se2-
277	Se₂⁺	selenium diatomic cation	se2+
278	Te₂	Tellurium diatomic	te2
279	NaOH	sodium hydroxide	naoh
280	MgOH	magnesium hydroxide	mgoh
281	CaOH	Calcium monohydroxide	caoh
282	HCS	Thioformyl radical	hcs
283	HCS^-	Thioformyl anion	hcs-
284	HCS⁺	Thioformyl cation	hcs+
285	HNO^-	Nitrosyl hydride anion	hno-
286	HNS	Sulfur imide	hns
287	HNS^-	Sulfur imide anion	hns-
288	HO₂^-	Hydroperoxy anion	ho2-
289	HS₂	Thiosulfeno radical	hs2
290	HOCH	hydroxycarbene	hoch
291	CH₃O	Methoxy radical	ch3o
292	CH₃S	thiomethoxy	ch3s
293	NH₃O	Ammonia Oxide	nh3o
294	H₂POH	Phosphinous acid	h2poh
295	H₃PO	Phosphine oxide	h3po
296	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
297	CH₃SeH	Methane selenol	ch3seh
298	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
299	H₂ONH₃	Water Ammonia Dimer	h2onh3
300	LiCl^-	lithium chloride anion	licl-
301	LiCl⁺	lithium chloride cation	licl+
302	NaF^-	sodium fluoride anion	naf-
303	KF	Potassium Fluoride	kf
304	NaCl^-	sodium chloride anion	nacl-
305	NaCl⁺	sodium chloride cation	nacl+
306	KCl	Potassium Chloride	kcl
307	CuF	Copper monofluoride	cuf
308	LiBr^-	lithium bromide anion	libr-
309	LiBr⁺	lithium bromide cation	libr+
310	CuCl	Copper monochloride	cucl
311	NaBr	Sodium Bromide	nabr
312	NaBr^-	sodium bromide anion	nabr-
313	NaBr⁺	sodium bromide cation	nabr+
314	KBr	Potassium Bromide	kbr
315	LiI	Lithium Iodide	lii
316	NaI	Sodium Iodide	nai
317	KI	Potassium Iodide	ki
318	LiF^-	lithium fluoride anion	lif-
319	BeF	Beryllium monofluoride	bef
320	BeF^-	Beryllium monofluoride anion	bef-
321	BeF⁺	Beryllium monofluoride cation	bef+
322	BeCl	beryllium monochloride	becl
323	MgF	Magnesium monofluoride	mgf
324	MgF^-	magnesium fluoride anion	mgf-
325	CaF	Calcium monofluoride	caf
326	MgCl	magnesium monochloride	mgcl
327	MgCl^-	magnesium monochloride anion	mgcl-
328	MgCl⁺	magnesium monochloride cation	mgcl+
329	CaCl	calcium monochloride	cacl
330	ZnF^-	Zinc monofluoride anion	znf-
331	ZnF⁺	Zinc monofluoride cation	znf+
332	ZnCl	Zinc monochloride	zncl
333	BeCl^-	beryllium monochloride anion	becl-
334	BeCl⁺	beryllium monochloride cation	becl+
335	BF^-	Boron monofluoride anion	bf-
336	BF⁺	Boron monofluoride cation	bf+
337	AlF^-	Aluminum monofluoride anion	alf-
338	AlF⁺	Aluminum monofluoride cation	alf+
339	BCl	boron monochloride	bcl
340	BCl^-	boron monochloride anion	bcl-
341	BCl⁺	boron monochloride cation	bcl+
342	AlCl^-	aluminum monochloride anion	alcl-
343	AlCl⁺	aluminum monochloride cation	alcl+
344	BBr	Boron monobromide	bbr
345	AlI	Aluminum monoiodide	ali
346	CF^-	carbon monofluoride anion	cf-
347	CF⁺	carbon monofluoride cation	cf+
348	CCl	carbon monochloride	ccl
349	CCl^-	carbon monochloride anion	ccl-
350	CCl⁺	carbon monochloride cation	ccl+
351	SiF^-	silicon monofluoride anion	sif-
352	SiCl^-	silicon monochloride anion	sicl-
353	SiCl⁺	silicon monochloride cation	sicl+
354	NF	nitrogen fluoride	nf
355	NF^-	nitrogen monofluorine anion	nf-
356	NF⁺	nitrogen monofluoirde cation	nf+
357	NCl^-	nitrogen monochloride anion	ncl-
358	NCl⁺	nitrogen monochloride cation	ncl+
359	PF	phosphorus monofluoride	pf
360	PF^-	phosphorus monofluoride anion	pf-
361	PF⁺	phosphorus monofluoride cation	pf+
362	PCl	phosphorus chloride	pcl
363	PCl^-	phosphorus monochloride anion	pcl-
364	PCl⁺	phosphorus monochloride cation	pcl+
365	SbF	Antimony monofluoride	sbf
366	SbCl	Antimony monochloride	sbcl
367	FO^-	flourine oxide anion	fo-
368	FO⁺	fluorine monoxide cation	fo+
369	ClO^-	chlorine monoxide anion	clo-
370	SF^-	sulfur monofluoride anion	sf-
371	SCl^-	sulfur monochloride anion	scl-
372	BrO^-	Bromine monoxide anion	bro-
373	IO	Iodine monoxide	io
374	ClF^-	clorine monofluoride anion	clf-
375	BrF^-	bromine fluoride anion	brf-
376	BrF⁺	bromine fluoride cation	brf+
377	BrCl^-	bromine chloride anion	brcl-
378	BrCl⁺	bromine chloride cation	brcl+
379	IF	Iodine monofluoride	if
380	ICl	Iodine monochloride	icl
381	IBr	Iodine monobromide	ibr
382	I₂	Iodine diatomic	i2
383	I₂⁺	Iodine diatomic cation	i2+
384	HCCl	Chloromethylene	hccl
385	CHBr	bromomethylene	chbr
386	DOCl	Hypochlorous acid-d	docl
387	HOI	Hypoiodous acid	hoi
388	FHF	Hydrogen difluoride	fhf
389	FHF^-	Hydrogen difluoride anion	fhf-
390	NH₂F	monofluoroamine	nh2f
391	H₂F₂	Hydrogen fluoride dimer	h2f2
392	CD₃Cl	methyl chloride d3	cd3cl
393	CH₃I	methyl iodide	ch3i
394	SiH₃I	Silyl Iodide	sih3i
395	Ne₂	Neon diatomic	ne2
396	C₃⁺	carbon trimer cation	c3+
397	C₃H₃	Propargyl radical	propargyl
398	C₃H₃^-	Propargyl anion	c3h3-
399	C₃H₃⁺	cyclopropenyl cation	cpr+
400	C₃H₃⁺	Propargyl cation	c3h3+
401	C₃H₅⁺	Allyl cation	allyl+
402	Zn(CH₃)₂	dimethyl zinc	dmz
403	SiH₂(CH₃)₂	dimethylsilane	dms
404	CuCN	Copper cyanide	cucn
405	CN₂	3H-Diazirin-3-ylidene	cn2
406	N₃^-	azide anion	n3-
407	HCNN	diazomethyl radical	hcnn
408	CH₂N₂	diazirine	ch2n2
409	CH₂NN	diazomethane	ch2nn
410	CH₃CN⁺	Acetonitrile cation	ch3cn+
411	CH₃NC	methyl isocyanide	ch3nc
412	NHCHNH₂	aminomethanimine	cn2h4
413	C₂H₅N	Aziridine	c2h5n
414	CH₂CHNH₂	aminoethene	aminoethene
415	CH₂NCH₃	N-methylmethanimine	nmm
416	CH₃CHNH	ethanimine	ethanimine
417	NH₂BHNH₂	diaminoborane	nh2bhnh2
418	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
419	CH₃NHCH₃	Dimethylamine	ch3nhch3
420	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
421	Li₂O⁺	dilithium oxide cation	li2o+
422	CNO^-	fulminate	cno-
423	NCO^-	cyanate	nco-
424	SCN	thiocyanato radical	scn
425	SCN^-	thiocyanide anion	scn-
426	BO₂	Boron dioxide	bo2
427	BO₂^-	Boron dioxide anion	bo2-
428	BO₂⁺	Boron dioxide cation	bo2+
429	N₂O⁺	Nitrous oxide cation	n2o+
430	NNS	Nitrogen sulfide	nns
431	PPO	Phosphorus oxide phosphide	ppo
432	CO₂^-	Carbon dioxide anion	co2-
433	CO₂⁺	Carbon dioxide cation	co2+
434	OCS⁺	Carbonyl sulfide cation	cos+
435	SiO₂	silicon dioxide	sio2
436	CS₂⁺	Carbon disulfide cation	cs2+
437	GeS₂	Germanium disulfide	ges2
438	SCTe	Carbon sulfide Telluride	scte
439	NO₂^-	Nitrogen dioxide anion	no2-
440	PO₂	Phosphorus dioxide	po2
441	PO₂^-	Phosphorus dioxide anion	po2-
442	PO₂⁺	Phosphorus dioxide cation	po2+
443	O₃^-	Ozone anion	o3-
444	O₃⁺	Ozone cation	o3+
445	SO₂^-	Sulfur dioxide anion	so2-
446	SO₂⁺	Sulfur dioxide cation	so2+
447	S₃^-	Sulfur trimer anion	s3-
448	TeO₂	Tellurium Dioxide	teo2
449	CS₂H⁺	Carbon disulfide, protonated	cs2h+
450	HNCO	Isocyanic acid	hnco
451	HOCN	cyanic acid	hocn
452	HCO₂^-	formate anion	hco2-
453	HNNO	nitrosoazane	hnno
454	HOCO⁺	Hydrocarboxyl cation	hoco+
455	HNO₂	Nitrous acid	hno2
456	HNO₂⁺	nitrous acid cation	hno2+
457	CH₂CO⁺	Ketene cation	ch2co+
458	HCCOH	ethynol	hccoh
459	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
460	CH₂O₂	Dioxirane	diox
461	H₂O₃	Hydrogen trioxide	h2o3
462	NaOCH₃	Sodium methoxide	naoch3
463	CH₂CHO	Vinyloxy radical	ch2cho
464	CH₃CO	Acetyl radical	ch3co
465	CH₃CO^-	Acetyl anion	ch3co-
466	CH₃CO⁺	acetyl cation	ch3co+
467	CH₂OOH	CH2OOH radical	ch2ooh
468	CH₃OO	methylperoxy radical	ch3oo
469	CH₃OO^-	methylperoxy anion	ch3oo-
470	CH₃OO⁺	methylperoxy cation	ch3oo+
471	CH₂CHOH	ethenol	ch2choh
472	H₂CONH₂⁺	protonated formamide	h2conh2+
473	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
474	CH₂(OH)₂	methanediol	ch2o2h2
475	CH₃OOH	Methyl peroxide	ch3ooh
476	H₂OH₂CO	water formaldehyde dimer	h2oh2co
477	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
478	CH₃CH₂O	Ethoxy radical	ethoxy
479	CH₃OCH₂	methoxymethyl radical	ch3och2
480	CH₃OHH₂O	methanol water dimer	ch3ohh2o
481	H₂OCH₃OH	water methanol dimer	h2och3oh
482	ZnF₂	Zinc difluoride	znf2
483	FCN	Cyanogen fluoride	fcn
484	ClCN	chlorocyanogen	clcn
485	ICN	Cyanogen iodide	icn
486	BeF₂	Beryllium fluoride	bef2
487	MgF₂	Magnesium fluoride	mgf2
488	BeCl₂	Beryllium chloride	becl2
489	MgCl₂	Magnesium dichloride	mgcl2
490	CaCl₂	Calcium Chloride	cacl2
491	ZnCl₂	Zinc dichloride	zncl2
492	CaF₂	Calcium difluoride	caf2
493	BrNO	Nitrosyl bromide	brno
494	INO	Nitrosyl iodide	ino
495	CF₂^-	Difluoromethylene anion	cf2-
496	CF₂⁺	Difluoromethylene cation	cf2+
497	CCl₂	dichloromethylene	ccl2
498	CCl₂^-	dichloromethylene anion	ccl2-
499	CCl₂⁺	dichloromethylene cation	ccl2+
500	SiCl₂	Dichlorosilylene	sicl2

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+

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

nah

NaH^-

sodium hydride anion

nah-

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 cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

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 cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

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+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

100

PH₂

Phosphino radical

ph2

101

PH₂^-

Phosphino anion

ph2-

102

PH₂⁺

Phosphino cation

ph2+

103

AsH₂

Arsenic dihydride

ash2

104

AsH₂⁺

Arsenic dihydride cation

ash2+

105

ND₃

Ammonia-d3

nd3

106

SbH₃

Stibine

sbh3

107

O^-

Oxygen atom anion

108

O⁺

Oxygen atom cation

109

Chromium atom

110

Tellurium atom

111

Te⁺

Tellurium atom cation

te+

112

Hydroxyl-d

113

Mercapto-d

114

TeH

Telluryl radical

teh

115

D₂O

Deuterium oxide

d2o

116

D₂S

Hydrogen sulfide-d2

d2s

117

H₂Te

Hydrogen Telluride

h2te

118

Manganese atom

119

Iodine atom

iodine

120

I^-

Iodine atom anion

iodine-

121

I⁺

Iodine atom cation

iodine+

122

Hydrofluoric acid-d

123

DCl

Hydrochloric acid-d

dcl

124

Hydrogen iodide

125

HI⁺

Hydrogen iodide cation

hi+

126

H₂F⁺

dihydrogen fluoride cation

h2f+

127

H₂I⁺

Iodonium

h2i+

128

Ne^-

Neon atom anion

ne-

129

Ne⁺

Neon atom cation

ne+

130

Argon atom

131

Ar^-

Argon atom anion

ar-

132

Ar⁺

Argon atom cation

ar+

133

Iron atom

134

Xenon atom

135

NeH⁺

neon hydrogen cation

neh+

136

XeH⁺

Xenon, protonated

xeh+

137

Cobalt atom

cobalt

138

Nickel atom

139

Li₂

Lithium diatomic

li2

140

Li₂^-

lithium diatomic anion

li2-

141

NaLi^-

lithium sodium anion

lina-

142

NaLi⁺

lithium sodium cation

lina+

143

LiK

Lithium Potassium

lik

144

NaK

Sodium Potassium

nak

145

K₂

Potassium diatomic

146

Cu₂

Copper diatomic

cu2

147

LiBe

Lithium Beryllium

libe

148

LiMg

Lithium magnesium

limg

149

NaBe

Sodium Beryllium

nabe

150

NaMg

Sodium Magnesium

namg

151

Be₂^-

Beryllium diatomic anion

be2-

152

Be₂⁺

Beryllium diatomic cation

be2+

153

Mg₂

Magnesium diatomic

mg2

154

Mg₂^-

magnesium diatomic anion

mg2-

155

Mg₂⁺

magnesium diatomic cation

mg2+

156

Ca₂

Calcium diatomic

ca2

157

B₂^-

Boron diatomic anion

b2-

158

Al₂

Aluminum diatomic

al2

159

Al₂^-

aluminum diatomic anion

al2-

160

Al₂⁺

aluminum diatomic cation

al2+

161

LiBH₄

Lithium borohydride

libh4

162

BC^-

boron monocarbide anion

bc-

163

BC⁺

boron monocarbide cation

bc+

164

C₂^-

carbon diatomic anion

c2-

165

SiC^-

silicon monocarbide anion

sic-

166

SiC⁺

silicon monocarbide cation

sic+

167

Si₂

Silicon diatomic

si2

168

Si₂^-

silcon diatomic anion

si2-

169

Si₂⁺

silcon diatomic cation

si2+

170

Ge₂

Germanium diatomic

ge2

171

C₂H⁺

Ethynyl cation

c2h+

172

ZnCH₂

Zinc methylene

znch2

173

CCH₂

vinylidene

174

CuCH₃

monomethyl copper

cuch3

175

ZnCH₃

Zinc monomethyl

znch3

176

CH₃CH

methylmethylene

ch3ch

177

CH₂SiH₂

silaethylene

ch2sih2

178

C₂H₅^-

Ethyl anion

c2h5-

179

C₂H₅⁺

Ethyl cation

c2h5+

180

C₂H₆⁺

ethane cation

c2h6+

181

CH₃SiH₃

methyl silane

ch3sih3

182

GeH₃CH₃

methyl germane

geh3ch3

183

C₂H₇⁺

Ethane, protonated

c2h7+

184

LiN⁺

Lithium Nitride cation

lin+

185

BeN^-

Beryllium mononitride anion

ben-

186

BN^-

boron nitride anion

bn-

187

AlN^-

aluminum mononitride anion

aln-

188

AlN⁺

aluminum mononitride cation

aln+

189

BN⁺

boron nitride cation

bn+

190

AlN

Aluminum nitride

aln

191

CN⁺

Cyano cation

cn+

192

Carbon monophosphide

193

CP^-

carbon monophosphide anion

cp-

194

CP⁺

carbon monophosphide cation

cp+

195

SiN

Silicon nitride

sin

196

SiN^-

silicon mononitride anion

sin-

197

SiN⁺

silicon mononitride cation

sin+

198

SiP^-

Silicon monophosphide anion

sip-

199

SiP⁺

Silicon monophosphide cation

sip+

200

TiN

Titanium mononitride

tin

201

PN^-

phosphorus nitride anion

pn-

202

PN⁺

phosphorus nitride cation

pn+

203

P₂^-

phosphorus diatomic anion

p2-

204

P₂⁺

phosphorus diatomic cation

p2+

205

AsN

Arsenic mononitride

asn

206

AsP

Arsenic monophosphide

asp

207

SbN

Antimony nitride

sbn

208

As₂

Arsenic diatomic

as2

209

HNB

hydrogen nitrogen boron

hnb

210

HNC

hydrogen isocyanide

hnc

211

HCN^-

Hydrogen cyanide anion

hcn-

212

HCP

Phosphaethyne

hcp

213

NNH

Dinitrogen monohydride

nnh

214

HPO

Hydrogen phosphorus oxide

hpo

215

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

216

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

217

H₂CN⁺

hydrocyanonium cation

h2cn+

218

HCNH⁺

N-protonated HCN

hcnh+

219

P₂H₄

Diphosphine

p2h4

220

CH₃PH₂

Methyl phosphine

ch3ph2

221

CH₃NH₃⁺

protonated methylamine

ch3nh3+

222

LiO^-

lithium oxide anion

lio-

223

LiO⁺

lithium oxide cation

lio+

224

NaO^-

sodium oxide anion

nao-

225

NaO⁺

sodium oxide cation

nao+

226

CuO

Copper Monoxide

cuo

227

BeO

beryllium oxide

beo

228

BeO^-

Beryllium monoxide anion

beo-

229

BeS

beryllium sulfide

bes

230

MgO

magnesium oxide

mgo

231

MgO^-

magnesium oxide anion

mgo-

232

MgO⁺

magnesium oxide cation

mgo+

233

MgS

magnesium sulfide

mgs

234

MgS^-

magnesium sulfide anion

mgs-

235

MgS⁺

magnesium sulfide cation

mgs+

236

ZnO

zinc monoxide

zno

237

ZnS

Zinc sulfide

zns

238

BeS^-

Beryllium monosulfide anion

bes-

239

BeS⁺

Beryllium monosulfide cation

bes+

240

BO^-

boron monoxide anion

bo-

241

AlO

Aluminum monoxide

alo

242

AlO^-

Aluminum monoxide anion

alo-

243

AlO⁺

aluminum monoxide cation

alo+

244

boron sulfide

245

BS^-

boron monosulfide anion

bs-

246

BS⁺

boron monosulfide cation

bs+

247

AlS

Aluminum sulfide

als

248

AlS^-

aluminum monosulfide anion

als-

249

AlS⁺

aluminum monosulfide cation

als+

250

BO⁺

boron monoxide cation

bo+

251

carbon monosulfide

252

CS^-

carbon monosulfide anion

cs-

253

CS⁺

carbon monosulfide cation

cs+

254

SiO^-

silicon monoxide anion

sio-

255

SiO⁺

silicon monoxide cation

sio+

256

SiS^-

silicon monosulfide anion

sis-

257

SiS⁺

silicon monosulfide cation

sis+

258

CSe^-

Carbon monoselenide anion

cse-

259

CSe⁺

Carbon monoselenide cation

cse+

260

NS^-

nitrogen sulfide anion

ns-

261

NS⁺

nitrogen sulfide cation

ns+

262

PO^-

phosphorus monoxide anion

po-

263

PO⁺

phosphorus monoxide cation

po+

264

PS^-

phosphorus monosulfide anion

ps-

265

PS⁺

phosphorus monosulfide cation

ps+

266

AsO

Arsenic monoxide

aso

267

SO^-

sulfur monoxide anion

so-

268

S₂^-

sulfur diatomic anion

s2-

269

S₂⁺

sulfur diatomic cation

s2+

270

SeO^-

selenium monoxide anion

seo-

271

SeO⁺

selenium monoxide cation

seo+

272

SeS

Selenium monosulfide

ses

273

SeS^-

selenium monosulfide anion

ses-

274

SeS⁺

selenium monosulfide cation

ses+

275

TeO

Tellurium monoxide

teo

276

Se₂^-

selenium diatomic anion

se2-

277

Se₂⁺

selenium diatomic cation

se2+

278

Te₂

Tellurium diatomic

te2

279

NaOH

sodium hydroxide

naoh

280

MgOH

magnesium hydroxide

mgoh

281

CaOH

Calcium monohydroxide

caoh

282

HCS

Thioformyl radical

hcs

283

HCS^-

Thioformyl anion

hcs-

284

HCS⁺

Thioformyl cation

hcs+

285

HNO^-

Nitrosyl hydride anion

hno-

286

HNS

Sulfur imide

hns

287

HNS^-

Sulfur imide anion

hns-

288

HO₂^-

Hydroperoxy anion

ho2-

289

HS₂

Thiosulfeno radical

hs2

290

HOCH

hydroxycarbene

hoch

291

CH₃O

Methoxy radical

ch3o

292

CH₃S

thiomethoxy

ch3s

293

NH₃O

Ammonia Oxide

nh3o

294

H₂POH

Phosphinous acid

h2poh

295

H₃PO

Phosphine oxide

h3po

296

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

297

CH₃SeH

Methane selenol

ch3seh

298

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

299

H₂ONH₃

Water Ammonia Dimer

h2onh3

300

LiCl^-

lithium chloride anion

licl-

301

LiCl⁺

lithium chloride cation

licl+

302

NaF^-

sodium fluoride anion

naf-

303

Potassium Fluoride

304

NaCl^-

sodium chloride anion

nacl-

305

NaCl⁺

sodium chloride cation

nacl+

306

KCl

Potassium Chloride

kcl

307

CuF

Copper monofluoride

cuf

308

LiBr^-

lithium bromide anion

libr-

309

LiBr⁺

lithium bromide cation

libr+

310

CuCl

Copper monochloride

cucl

311

NaBr

Sodium Bromide

nabr

312

NaBr^-

sodium bromide anion

nabr-

313

NaBr⁺

sodium bromide cation

nabr+

314

KBr

Potassium Bromide

kbr

315

LiI

Lithium Iodide

lii

316

NaI

Sodium Iodide

nai

317

Potassium Iodide

318

LiF^-

lithium fluoride anion

lif-

319

BeF

Beryllium monofluoride

bef

320

BeF^-

Beryllium monofluoride anion

bef-

321

BeF⁺

Beryllium monofluoride cation

bef+

322

BeCl

beryllium monochloride

becl

323

MgF

Magnesium monofluoride

mgf

324

MgF^-

magnesium fluoride anion

mgf-

325

CaF

Calcium monofluoride

caf

326

MgCl

magnesium monochloride

mgcl

327

MgCl^-

magnesium monochloride anion

mgcl-

328

MgCl⁺

magnesium monochloride cation

mgcl+

329

CaCl

calcium monochloride

cacl

330

ZnF^-

Zinc monofluoride anion

znf-

331

ZnF⁺

Zinc monofluoride cation

znf+

332

ZnCl

Zinc monochloride

zncl

333

BeCl^-

beryllium monochloride anion

becl-

334

BeCl⁺

beryllium monochloride cation

becl+

335

BF^-

Boron monofluoride anion

bf-

336

BF⁺

Boron monofluoride cation

bf+

337

AlF^-

Aluminum monofluoride anion

alf-

338

AlF⁺

Aluminum monofluoride cation

alf+

339

BCl

boron monochloride

bcl

340

BCl^-

boron monochloride anion

bcl-

341

BCl⁺

boron monochloride cation

bcl+

342

AlCl^-

aluminum monochloride anion

alcl-

343

AlCl⁺

aluminum monochloride cation

alcl+

344

BBr

Boron monobromide

bbr

345

AlI

Aluminum monoiodide

ali

346

CF^-

carbon monofluoride anion

cf-

347

CF⁺

carbon monofluoride cation

cf+

348

CCl

carbon monochloride

ccl

349

CCl^-

carbon monochloride anion

ccl-

350

CCl⁺

carbon monochloride cation

ccl+

351

SiF^-

silicon monofluoride anion

sif-

352

SiCl^-

silicon monochloride anion

sicl-

353

SiCl⁺

silicon monochloride cation

sicl+

354

nitrogen fluoride

355

NF^-

nitrogen monofluorine anion

nf-

356

NF⁺

nitrogen monofluoirde cation

nf+

357

NCl^-

nitrogen monochloride anion

ncl-

358

NCl⁺

nitrogen monochloride cation

ncl+

359

phosphorus monofluoride

360

PF^-

phosphorus monofluoride anion

pf-

361

PF⁺

phosphorus monofluoride cation

pf+

362

PCl

phosphorus chloride

pcl

363

PCl^-

phosphorus monochloride anion

pcl-

364

PCl⁺

phosphorus monochloride cation

pcl+

365

SbF

Antimony monofluoride

sbf

366

SbCl

Antimony monochloride

sbcl

367

FO^-

flourine oxide anion

fo-

368

FO⁺

fluorine monoxide cation

fo+

369

ClO^-

chlorine monoxide anion

clo-

370

SF^-

sulfur monofluoride anion

sf-

371

SCl^-

sulfur monochloride anion

scl-

372

BrO^-

Bromine monoxide anion

bro-

373

Iodine monoxide

374

ClF^-

clorine monofluoride anion

clf-

375

BrF^-

bromine fluoride anion

brf-

376

BrF⁺

bromine fluoride cation

brf+

377

BrCl^-

bromine chloride anion

brcl-

378

BrCl⁺

bromine chloride cation

brcl+

379

Iodine monofluoride

380

ICl

Iodine monochloride

icl

381

IBr

Iodine monobromide

ibr

382

I₂

Iodine diatomic

383

I₂⁺

Iodine diatomic cation

i2+

384

HCCl

Chloromethylene

hccl

385

CHBr

bromomethylene

chbr

386

DOCl

Hypochlorous acid-d

docl

387

HOI

Hypoiodous acid

hoi

388

FHF

Hydrogen difluoride

fhf

389

FHF^-

Hydrogen difluoride anion

fhf-

390

NH₂F

monofluoroamine

nh2f

391

H₂F₂

Hydrogen fluoride dimer

h2f2

392

CD₃Cl

methyl chloride d3

cd3cl

393

CH₃I

methyl iodide

ch3i

394

SiH₃I

Silyl Iodide

sih3i

395

Ne₂

Neon diatomic

ne2

396

C₃⁺

carbon trimer cation

c3+

397

C₃H₃

Propargyl radical

propargyl

398

C₃H₃^-

Propargyl anion

c3h3-

399

C₃H₃⁺

cyclopropenyl cation

cpr+

400

C₃H₃⁺

Propargyl cation

c3h3+

401

C₃H₅⁺

Allyl cation

allyl+

402

Zn(CH₃)₂

dimethyl zinc

dmz

403

SiH₂(CH₃)₂

dimethylsilane

dms

404

CuCN

Copper cyanide

cucn

405

CN₂

3H-Diazirin-3-ylidene

cn2

406

N₃^-

azide anion

n3-

407

HCNN

diazomethyl radical

hcnn

408

CH₂N₂

diazirine

ch2n2

409

CH₂NN

diazomethane

ch2nn

410

CH₃CN⁺

Acetonitrile cation

ch3cn+

411

CH₃NC

methyl isocyanide

ch3nc

412

NHCHNH₂

aminomethanimine

cn2h4

413

C₂H₅N

Aziridine

c2h5n

414

CH₂CHNH₂

aminoethene

415

CH₂NCH₃

N-methylmethanimine

nmm

416

CH₃CHNH

ethanimine

417

NH₂BHNH₂

diaminoborane

nh2bhnh2

418

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

419

CH₃NHCH₃

Dimethylamine

ch3nhch3

420

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

421

Li₂O⁺

dilithium oxide cation

li2o+

422

CNO^-

fulminate

cno-

423

NCO^-

cyanate

nco-

424

SCN

thiocyanato radical

scn

425

SCN^-

thiocyanide anion

scn-

426

BO₂

Boron dioxide

bo2

427

BO₂^-

Boron dioxide anion

bo2-

428

BO₂⁺

Boron dioxide cation

bo2+

429

N₂O⁺

Nitrous oxide cation

n2o+

430

NNS

Nitrogen sulfide

nns

431

PPO

Phosphorus oxide phosphide

ppo

432

CO₂^-

Carbon dioxide anion

co2-

433

CO₂⁺

Carbon dioxide cation

co2+

434

OCS⁺

Carbonyl sulfide cation

cos+

435

SiO₂

silicon dioxide

sio2

436

CS₂⁺

Carbon disulfide cation

cs2+

437

GeS₂

Germanium disulfide

ges2

438

SCTe

Carbon sulfide Telluride

scte

439

NO₂^-

Nitrogen dioxide anion

no2-

440

PO₂

Phosphorus dioxide

po2

441

PO₂^-

Phosphorus dioxide anion

po2-

442

PO₂⁺

Phosphorus dioxide cation

po2+

443

O₃^-

Ozone anion

o3-

444

O₃⁺

Ozone cation

o3+

445

SO₂^-

Sulfur dioxide anion

so2-

446

SO₂⁺

Sulfur dioxide cation

so2+

447

S₃^-

Sulfur trimer anion

s3-

448

TeO₂

Tellurium Dioxide

teo2

449

CS₂H⁺

Carbon disulfide, protonated

cs2h+

450

HNCO

Isocyanic acid

hnco

451

HOCN

cyanic acid

hocn

452

HCO₂^-

formate anion

hco2-

453

HNNO

nitrosoazane

hnno

454

HOCO⁺

Hydrocarboxyl cation

hoco+

455

HNO₂

Nitrous acid

hno2

456

HNO₂⁺

nitrous acid cation

hno2+

457

CH₂CO⁺

Ketene cation

ch2co+

458

HCCOH

ethynol

hccoh

459

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

460

CH₂O₂

Dioxirane

diox

461

H₂O₃

Hydrogen trioxide

h2o3

462

NaOCH₃

Sodium methoxide

naoch3

463

CH₂CHO

Vinyloxy radical

ch2cho

464

CH₃CO

Acetyl radical

ch3co

465

CH₃CO^-

Acetyl anion

ch3co-

466

CH₃CO⁺

acetyl cation

ch3co+

467

CH₂OOH

CH2OOH radical

ch2ooh

468

CH₃OO

methylperoxy radical

ch3oo

469

CH₃OO^-

methylperoxy anion

ch3oo-

470

CH₃OO⁺

methylperoxy cation

ch3oo+

471

CH₂CHOH

ethenol

ch2choh

472

H₂CONH₂⁺

protonated formamide

h2conh2+

473

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

474

CH₂(OH)₂

methanediol

ch2o2h2

475

CH₃OOH

Methyl peroxide

ch3ooh

476

H₂OH₂CO

water formaldehyde dimer

h2oh2co

477

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

478

CH₃CH₂O

Ethoxy radical

ethoxy

479

CH₃OCH₂

methoxymethyl radical

ch3och2

480

CH₃OHH₂O

methanol water dimer

ch3ohh2o

481

H₂OCH₃OH

water methanol dimer

h2och3oh

482

ZnF₂

Zinc difluoride

znf2

483

FCN

Cyanogen fluoride

fcn

484

ClCN

chlorocyanogen

clcn

485

ICN

Cyanogen iodide

icn

486

BeF₂

Beryllium fluoride

bef2

487

MgF₂

Magnesium fluoride

mgf2

488

BeCl₂

Beryllium chloride

becl2

489

MgCl₂

Magnesium dichloride

mgcl2

490

CaCl₂

Calcium Chloride

cacl2

491

ZnCl₂

Zinc dichloride

zncl2

492

CaF₂

Calcium difluoride

caf2

493

BrNO

Nitrosyl bromide

brno

494

INO

Nitrosyl iodide

ino

495

CF₂^-

Difluoromethylene anion

cf2-

496

CF₂⁺

Difluoromethylene cation

cf2+

497

CCl₂

dichloromethylene

ccl2

498

CCl₂^-

dichloromethylene anion

ccl2-

499

CCl₂⁺

dichloromethylene cation

ccl2+

500

SiCl₂

Dichlorosilylene

sicl2

501

GeF₂

Germanium difluoride

gef2

502

FOO

Dioxygen monofluoride radical

foo

503

ClOO

chloroperoxy radical

cloo

504

ClOO⁺

chloroperoxy cation

cloo+

505

OClO⁺

Chlorine dioxide cation

oclo+

506

ClS₂

Sulfur chloride

cls2

507

NF₂

Difluoroamino radical

nf2

508

NF₂⁺

Difluoroamino cation

nf2+

509

F₂O

Difluorine monoxide

f2o

510

SF₂^-

sulfur difluoride anion

sf2-

511

SF₂⁺

sulfur difluoride cation

sf2+

512

Cl₂O

Dichlorine monoxide

cl2o

513

SCl₂

Sulfur dichloride

scl2

514

BrOCl

Bromine hypochlorite

brocl

515

BrOBr

Bromine oxide

brobr

516

F₃^-

trifluoride anion

f3-

517

Cl₃^-

trichloride anion

cl3-

518

I₃^-

triiodide

i3-

519

HCCF⁺

fluoroacetylene cation

hccf+

520

HFCO

formyl fluoride

hfco

521

COHCl

Formyl chloride

cohcl

522

COHBr

Formyl bromide

cohbr

523

BHF₂

Difluoroborane

bhf2

524

BHCl₂

Borane, dichloro-

bhcl2

525

HOClO

Chlorous acid

hoclo

526

CH₂FCl

fluorochloromethane

ch2fcl

527

CH₂FI

fluoroiodomethane

ch2fi

528

CH₂ClI

chloroiodomethane

ch2cli

529

CH₂BrI

bromoiodomethane

ch2bri

530

CH₂I₂

Diiodomethane

ch2i2

531

CH₂CHF⁺

fluoroethene cation

ch2chf+

532

C₂H₃Cl

Ethene, chloro-

ch2chcl

533

C₂H₃Br

vinyl bromide

c2h3br

534

C₂H₃I

Vinyl iodide

c2h3i

535

CH₃OCl

methyl hypochlorite

ch3ocl

536

C₂H₅F

fluoroethane

c2h5f

537

CH₃CH₂Cl

Ethyl chloride

c2h5cl

538

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

539

C₂H₅I

Ethyl iodide

c2h5i

540

KrF₂

Krypton difluoride

krf2

541

XeF₂

Xenon difluoride

xef2

542

C₄⁺

Carbon tetramer cation

c4+

543

C₂H₃CCH

1-Buten-3-yne

c2h3cch

544

C₄H₄

cyclobutadiene

cbd

545

H₂CCCCH₂

Butatriene

h2cccch2

546

C₄H₆

Cyclobutene

c822355

547

C₄H₆

Methylenecyclopropane

c6142730

548

CH₂CCHCH₃

1,2-Butadiene

butad12

549

CH₂CHCHCH₂

1,3-Butadiene

c106990

550

CH₃CCCH₃

2-Butyne

c503173

551

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

552

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

553

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

554

B(CH₃)₃

trimethylborane

bme3

555

Al(CH₃)₃

trimethyl aluminum

tma

556

C(CH₃)₃

Tert-butyl radical

tbutyl

557

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

558

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

559

CH₃CH(CH₃)CH₃

Isobutane

isobutane

560

SiH(CH₃)₃

trimethylsilane

trimsi

561

C₂N₂⁺

Cyanogen cation

c2n2+

562

P₄

Phosphorus tetramer

563

HCCCN

Cyanoacetylene

hcccn

564

C₃H₃N

acrylonitrile

ch2chcn

565

CH₅N₃

Guanidine

guanidine

566

CH₆N₃⁺

guanidinium

ch6n3+

567

C₃H₇N

Cyclopropylamine

cpram

568

C₃H₇N

Azetidine

azet

569

C₂H₈N₂

Ethylenediamine

ethdiam

570

CH₃NHNHCH₃

dimethyl hydrazine

dmh

571

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

572

N(CH₃)₃

Trimethylamine

trimeam

573

As(CH₃)₃

trimethyl arsine

tmas

574

Li₂O₂

dilithium dioxide

li2o2

575

B₂O₂

Diboron dioxide

b2o2

576

CO₃^--

carbonate

co3--

577

NO₃

Nitrogen trioxide

no3

578

NO₃⁺

nitrogen trioxide cation

no3+

579

SO₃^-

Sulfur trioxide anion

so3-

580

SO₃⁺

Sulfur trioxide cation

so3+

581

SeO₃

selenium trioxide

seo3

582

TeO₃

Tellurium trioxide

teo3

583

HCO₃^-

bicarbonate anion

hco3-

584

HSO₃

Hydroxysulfonyl radical

hso3

585

C₂H₂CO

cyclopropenone

c2h2co

586

HCCCHO

2-propynal

hcccho

587

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

588

H₂CO₃

Carbonic acid

h2co3

589

H₂CS₃

thiocarbonic acid

h2cs3

590

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

591

CH₃COO^-

acetate anion

ch3coo-

592

CH₃ONO

Methyl nitrite

ch3ono

593

H₃BO₃

Boric acid

h3bo3

594

H₃CO₃⁺

carbonic acid, protonated

h3co3+

595

C₃H₄O

2-Propyn-1-ol

c107197

596

C₃H₄O

allenol

c9000071

597

C₃H₄O

Cyclopropanone

cpone

598

C₃H₄O

Methylketene

c6004440

599

NH₂CONH₂⁺

Urea cation

urea+

600

NH₂CSNH₂

Thiourea

thiourea

601

C₂H₄O₂

1,3-dioxetane

c2h4o2

602

CH₃COOH

Acetic acid

ch3cooh

603

CH₃OCHO

methyl formate

ch3ocho

604

CHOCH₂OH

hydroxy acetaldehyde

haa

605

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

606

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

607

HCOOHH₂O

Formic acid water dimer

hcoohh2o

608

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

609

CH₃CONH₂

Acetamide

acetamide

610

C₂H₅OO

ethylperoxy radical

c2h5oo

611

C₃H₆O

Propylene oxide

prox

612

C₃H₆S

Thietane

thietane

613

C₃H₆S

Thiirane, methyl-

methiirane

614

CH₃CSCH₃

Thioacetone

ch3csch3

615

C₂H₆O₂

1,2-Ethanediol

ethdiol

616

CH₃OOCH₃

dimethylperoxide

dmp

617

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

618

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

619

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

620

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

621

C₃H₇SH

1-Propanethiol

prsh

622

CH₃CHSHCH₃

2-Propanethiol

isoprsh

623

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

624

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

625

Na₂F₂

Sodium Fluoride Dimer

na2f2

626

Na₂Cl₂

Disodium dichloride

na2cl2

627

C₂F₂

difluoroacetylene

c2f2

628

C₂Cl₂

dichloroacetylene

c2cl2

629

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

630

ClNO₂

Nitryl chloride

clno2

631

BrONO

Bromine nitrite

brono

632

N₂F₂

(Z)-Difluorodiazene

n2f2_z

633

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

634

COFCl

Carbonic chloride fluoride

cofcl

635

CCl₂O

Phosgene

cl2co

636

Cl₂CS

Thiophosgene

cl2cs

637

COBr₂

Carbonic dibromide

cobr2

638

BF₃

Borane, trifluoro-

bf3

639

BF₃^-

Borane, trifluoro- anion

bf3-

640

AlF₃

Aluminum trifluoride

alf3

641

AlF₂Cl

Aluminum chloride difluoride

alclf2

642

AlFCl₂

Aluminum dichloride fluoride

alcl2f

643

AlCl₃

Aluminum trichloride

alcl3

644

BBr₃

Boron tribromide

bbr3

645

AlBr₃

Aluminum Bromide

albr3

646

ClO₃

Chlorine trioxide

clo3

647

ClO₃^-

chlorate anion

clo3-

648

BrO₃^-

Bromate anion

bro3-

649

CF₃

Trifluoromethyl radical

cf3

650

CCl₃

Trichloromethyl radical

ccl3

651

CCl₃^-

Trichloromethyl anion

ccl3-

652

CCl₃⁺

Trichloromethyl cation

ccl3+

653

SiCl₃

trichlorosilyl radical

sicl3

654

SiCl₃⁺

trichlorosilyl cation

sicl3+

655

FOOF

Perfluoroperoxide

foof

656

F₂SO

Thionyl Fluoride

f2so

657

FSSF

Difluorodisulfane

fssf

658

S₂F₂

Thio-thionyl fluoride

s2f2

659

SOCl₂

thionyl chloride

socl2

660

SeOCl₂

selenium oxychloride

seocl2

661

NF₃^-

Nitrogen trifluoride anion

nf3-

662

NF₃⁺

Nitrogen trifluoride cation

nf3+

663

PF₃

Phosphorus trifluoride

pf3

664

AsF₃

Arsenic trifluoride

asf3

665

PCl₃

Phosphorus trichloride

pcl3

666

SbF₃

Antimony Trifluoride

sbf3

667

SbCl₃

Antimony Trichloride

sbcl3

668

PBr₃

Phosphorus tribromide

pbr3

669

AsBr₃

Arsenic tribromide

asbr3

670

NI₃

Nitrogen triiodide

ni3

671

PI₃

Phosphorus triiodide

pi3

672

ClSSCl

Disulfur dichloride

s2cl2

673

SF₃

Sulfur trifluoride

sf3

674

BrF₃

Bromine trifluoride

brf3

675

IF₃

iodone trifluoride

if3

676

CHF₂Cl

difluorochloromethane

chf2cl

677

CHFCl₂

fluorodichloromethane

chfcl2

678

CDCl₃

trichloromethane-d

cdcl3

679

SiHCl₃

Trichlorosilane

sihcl3

680

CHF₂I

difluoroiodomethane

chf2i

681

CHFClI

fluorochloroiodomethane

chfcli

682

CHCl₂I

dichloroiodomethane

chcl2i

683

CHClBr₂

Methane, dibromochloro-

chclbr2

684

CHBr₃

bromoform

chbr3

685

CHI₃

Iodoform

chi3

686

C₂H₂F₂

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

c2h2f2e

687

C₂H₂F₂

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

c2h2f2z

688

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

689

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

690

CHClCHCl

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

chclchcle

691

CHClCHCl

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

chclchclz

692

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

693

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

694

CH₃COF

Acetyl fluoride

ch3cof

695

CH₂ClCHO

chloroacetaldehyde

ch2clcho

696

CH₃COCl

Acetyl Chloride

ch3cocl

697

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

698

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

699

CH₂CFCH₃

2-fluoropropene

2fpro

700

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

701

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

702

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

703

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

704

CH₃CH₂CH₂Br

n-propyl bromide

prbr

705

CH₃CHBrCH₃

i-propyl bromide

iprbr

706

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

707

C₅H₅

cyclopentadienyl radical

c5h5

708

C₅H₅^-

cylopentadienyl anion

c5h5-

709

C₅H₆

1,3-Cyclopentadiene

c542927

710

C₅H₆

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

c78808

711

C₅H₆

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

c2004695

712

C₅H₆

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

c1574409

713

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

714

C₅H₆

Cyclopropylacetylene

c6746947

715

C₅H₇

1,3-pentadienyl radical

pdyl

716

C₅H₇

cyclopentenyl radical

cpyl

717

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

718

C₅H₈

1,2-Pentadiene

c591957

719

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

720

C₅H₈

1,3-Pentadiene, (E)-

c2004708

721

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

722

C₅H₈

1,4-Pentadiene

c591935

723

C₅H₈

1-pentyne

a1pentyne

724

C₅H₈

2,3-Pentadiene

c591968

725

C₅H₈

Cyclobutane, methylene-

c1120565

726

C₅H₈

Cyclopentene

c142290

727

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

728

C₅H₁₀

1-Butene, 2-methyl-

c563462

729

C₅H₁₀

2-Butene, 2-methyl-

c513359

730

C₅H₁₀

2-Pentene, (E)-

c646048

731

C₅H₁₀

2-Pentene, (Z)-

c627203

732

C₅H₁₀

Cyclopentane

c287923

733

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

734

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

735

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

736

C₅H₁₂

Butane, 2-methyl-

buta2

737

C₅H₁₂

Pentane

pentane

738

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

739

Si(CH₃)₄

tetramethylsilane

tms

740

N₂O₃

Dinitrogen trioxide

n2o3

741

C₃H₂N₂

Malononitrile

c3h2n2

742

C₂H₃N₃

1H-1,2,4-Triazole

c288880

743

C₃H₄N₂

1H-Pyrazole

1hpyraz

744

C₄H₅N

(E)-2-Butenenitrile

c627269

745

C₄H₅N

(Z)-2-Butenenitrile

c1190767

746

C₄H₅N

2H-pyrrole

pyrrole2

747

C₄H₅N

3H-pyrrole

pyrrole3

748

C₄H₅N

Cyclopropanecarbonitrile

c5500210

749

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

750

C₃H₆N₂

3-Aminopropionitrile

c151188

751

C₅H₈

Bicyclo[2.1.0]pentane

c185944

752

C₅H₈

Spiropentane

c157404

753

C₄H₉N

Cyclobutylamine

cbam

754

C₄H₉N

Pyrrolidine

pyrrolidine

755

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

756

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

757

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

758

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

759

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

760

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

761

C₃O₂⁺

Carbon suboxide cation

c3o2+

762

CaCO₃

Calcium Carbonate

caco3

763

ONONO

Nitrosyl nitrite

onono

764

PO₄^---

phosphate

po4---

765

SO₄^--

sulfate

so4--

766

HOONO₂

peroxy nitric acid

hoono2

767

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

768

C₃H₂O₂

Propiolic acid

c3h2o2

769

CHOCOOH

oxo acetic acid

oaa

770

H₂SO₄

Sulfuric acid

h2so4

771

H₂SeO₄

Selenic acid

h2seo4

772

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

773

CH₃NO₃

Methyl nitrate

ch3no3

774

H₃PO₄

Phosphoric Acid

h3po4

775

C₄H₄O⁺

Furan cation

furan+

776

C₄H₄S

Thiophene

furans

777

C₃H₄O₂

β–Propiolactone

beta

778

C₃H₄O₂

2-Propenoic acid

propenoic2

779

C₃H₄O₂

Methyl glyoxal

megly

780

C₃H₄O₂

propanedial

781

C₃H₄O₂

propenalol

782

HOCHCCHOH

allenediol

aldiol

783

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

784

C₂H₄O₃

trioxolane124

triox

785

HOCH₂COOH

Hydroxyacetic acid

hac

786

CH₂CHCONH₂

Acrylamide

c79061

787

CH₅N₃S

Hydrazinecarbothioamide

c79196

788

H₂NCH₂COOH

Glycine

glycine

789

C₄H₆O

cis-2-butenal

butenal2c

790

C₄H₆O

Cyclobutanone

cbutone

791

C₄H₆O

Furan, 2,3-dihydro-

furan23h

792

C₄H₆O

Furan, 2,5-dihydro-

furan25h

793

CH₂CHOCHCH₂

Vinyl ether

vinylether

794

CHOCHCHCH₃

2-Butenal

butenal2

795

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

796

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

797

C₂H₆N₂O

Urea, methyl-

c598505

798

C₃H₆O₂

1,3-Dioxolane

dioxolane

799

CH₃COOCH₃

methyl acetate

aame

800

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

801

C₃H₇NO

dimethylformamide

dmf

802

C₃H₇NO

Propanamide

propanam

803

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

804

C₄H₈O

Cyclobutanol

c2919235

805

C₄H₈O

Furan, tetrahydro-

thf

806

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

807

CH₃COCH₂CH₃

2-Butanone

buta2one

808

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

809

CHOCH₂CH₂CH₃

Butanal

butanal

810

C₃H₈O₂

1,3-Propanediol

c504632

811

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

812

C₃H₈O₂

Methane, dimethoxy-

c109875

813

C₃H₈O₂

Propylene glycol

c57556

814

C₃H₈S₂

1,3-Propanedithiol

c109808

815

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

816

C₄H₁₀O

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

butanol2

817

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

818

C₄H₁₀O

Propane, 2-methoxy-

c598538

819

C₄H₁₀O⁺

1-Butanol cation

butanol1+

820

C₂H₅SC₂H₅

Diethyl sulfide

etset

821

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

822

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

823

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

824

FNO₃

Fluorine nitrate

fno3

825

ClONO₂

Chlorine nitrate

clono2

826

TiCl₄

Titanium tetrachloride

ticl4

827

ClO₄^-

perchlorate anion

clo4-

828

BF₄^-

tetrafluoroboron anion

bf4-

829

ClFO₃

Perchloryl fluoride

clfo3

830

SO₂F₂

Sulfuryl fluoride

so2f2

831

SO₂Cl₂

Sulfuryl chloride

so2cl2

832

F₃NO

Nitrogen trifluoride oxide

f3no

833

F₃PO

Phosphoryl fluoride

pf3o

834

Cl₃PO

Phosphoryl chloride

pcl3o

835

CF₄

Carbon tetrafluoride

cf4

836

SiF₄

Silicon tetrafluoride

sif4

837

CFCl₃

Trichloromonofluoromethane

cfcl3

838

CCl₄⁺

Carbon tetrachloride cation

ccl4+

839

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

840

SiCl₄

Silane, tetrachloro-

sicl4

841

CF₃I

trifluoroiodomethane

cf3i

842

CBrCl₃

Methane, bromotrichloro-

cbrcl3

843

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

844

GeCl₄

Germanium Tetrachloride

gecl4

845

CCl₃I

trichloroiodomethane

ccl3i

846

CFClBrI

fluorochlorobromoiodomethane

cfclbri

847

CF₂I₂

difluorodiiodomethane

cf2i2

848

CCl₂I₂

dichlorodiiodomethane

ccl2i2

849

CBr₃I

tribromoiododmethane

cbr3i

850

CI₄

tetraiodomethane

ci4

851

SiI₄

silicon tetraiodide

sii4

852

C₂HF₃

Trifluoroethylene

c2hf3

853

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

854

CHClCCl₂

Trichloroethylene

chclccl2

855

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

856

HClO₄

perchloric acid

hclo4

857

HSO₃F

Fluorosulfonic acid

hso3f

858

CF₃OH

trifluoromethanol

cf3oh

859

CHClCCHCl

1,3-dichloroallene

chclcchcl

860

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

861

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

862

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

863

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

864

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

865

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

866

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

867

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

868

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

869

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

870

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

871

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

872

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

873

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

874

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

875

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

876

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

877

CH₃CClCHCH₃

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

bute2cl2e

878

CH₃CClCHCH₃

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

bute2cl2z

879

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

880

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

881

C₄H₉F

1-fluorobutane

butaf1

882

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

883

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

884

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

885

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

886

XeF₄

Xenon tetrafluoride

xef4

887

C₆H₄

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

c6h4e

888

C₆H₄

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

c6h4z

889

C₆H₄

Benzyne

benzyne

890

C₆H₅

phenyl

891

C₆H₅^-

phenyl anion

phenyl-

892

C₆H₆

2,4-Hexadiyne

hexadiyne

893

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

894

C₆H₆⁺

Benzene cation

c6h6+

895

C₆H₈

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

c821078

896

C₆H₈

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

hexatri135

897

C₆H₈

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

hetr234c

898

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

899

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

900

C₆H₈

3-Methylenecyclopentene

c930267

901

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

902

C₆H₈

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

c30830207

903

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

904

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

905

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

906

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

907

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

908

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

909

C₆H₁₀

1-Hexyne

hexyne1

910

C₆H₁₀

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

hexdi24ee

911

C₆H₁₀

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

hexdi24ez

912

C₆H₁₀

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

hexdi24zz

913

C₆H₁₀

2-Hexyne

c764352

914

C₆H₁₀

cyclohexene

915

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

916

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

917

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

918

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

919

C₆H₁₂

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

dmcb12t

920

C₆H₁₂

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

dmcb13t

921

C₆H₁₂

(E)-2-Hexene

e2hexene

922

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

923

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

924

C₆H₁₂

(Z)-hex-2-ene

z2hexene

925

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

926

C₆H₁₂

3-methylenepentane

c760214

927

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

928

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

929

C₆H₁₂

Cyclohexane

cyclohexane

930

C₆H₁₂

Cyclopentane, methyl-

c96377

931

C₆H₁₂

Ethylcyclobutane

c4806615

932

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

933

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

934

C₆H₁₄

Hexane

hexane

935

C₆H₁₄

Pentane, 2-methyl-

penta2

936

C₆H₁₄

Pentane, 3-methyl-

penta3

937

C₄N₂

2-Butynedinitrile

c4n2

938

C₂H₂N₄

sym-tetrazine

ttz

939

C₃H₃N₃

1,3,5-Triazine

triazine135

940

CH₃N₅

5-Aminotetrazole

c4418615

941

C₄H₄N₂

1,3-Diazine

diazine13

942

C₄H₄N₂

Pyrazine

pyrazine

943

C₄H₄N₂

Pyridazine

pyridazine

944

C₄H₄N₂

Succinonitrile

c110612

945

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

946

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

947

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

948

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

949

C₅H₅N

E-2,4-pentadienenitrile

bdcn

950

C₅H₅N

Pyridine

pyridine

951

B₃N₃H₆

borazine

952

C₆H₆

Fulvene

fulvene

953

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

954

C₅H₇N

(E)-2-Pentenenitrile

c26294984

955

C₅H₇N

(E)-3-Pentenenitrile

c16529661

956

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

957

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

958

C₅H₇N

Cyclobutanecarbonitrile

c4426113

959

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

960

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

961

C₅H₉N

Pentanenitrile

c110598

962

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

963

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

964

C₅H₁₁N

Cyclopentanamine

cypentam

965

C₅H₁₁N

Piperidine

piper

966

C₄H₁₂N₂

1,2-Butanediamine

c4426486

967

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

968

Li₂CO₃

Lithium Carbonate

li2co3

969

Na₂CO₃

Sodium Carbonate

na2co3

970

C₂O₄^--

oxalate anion

c2o4

971

C₂H₃NO₃

Oxamic acid

oxamic

972

C₄H₄O₂

2(5H)-Furanone

furanone

973

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

974

C₂H₄N₂O₂

Oxalamide

oxalamide

975

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

976

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

977

C₄H₅NO

3-Methylisoxazole

isox3m

978

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

979

C₄H₅NS

4-Methylthiazole

c693958

980

C₅H₆O

2-methylfuran

furan2m

981

C₅H₆O

3-Methylfuran

furan3m

982

C₅H₆S

Thiophene, 2-methyl-

c554143

983

C₅H₆S

Thiophene, 3-methyl-

c616444

984

C₄H₆O₂

2,3-Butanedione

c431038

985

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

986

C₄H₆O₂

Crotonic Acid

crot

987

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

988

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

989

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

990

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

991

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

992

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

993

C₄H₆OS

Vinyl sulfoxide

c1115157

994

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

995

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

996

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

997

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

998

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

999

C₄H₇NO

2-Pyrrolidinone

c616455

1000

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1001

C₄H₇NO

Methacrylamide

c79390

1002

C₄H₇NO

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

c1120645

1003

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1004

C₃H₇ONO

Propyl nitrite

prono

1005

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1006

CH₃CH(NH₂)COOH

Alanine

alanine

1007

CH₃NHCH₂COOH

Sarcosine

sarcosine

1008

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1009

NH₂COOC₂H₅

Urethane

urethane

1010

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1011

C₅H₈O

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

c1487156

1012

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1013

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1014

C₄H₈O₂

1,3-Dioxane

dioxan13

1015

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1016

C₄H₈O₂

1,4-Dioxane

dioxan14

1017

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1018

C₄H₈OS

s-Ethyl thioacetate

c625605

1019

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1020

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1021

C₄H₉NO

Butanamide

c541355

1022

C₄H₉NO

Propanamide, 2-methyl-

c563837

1023

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1024

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1025

C₅H₁₀O

2-Pentanone

mpk

1026

C₅H₁₀O

Cyclopentanol

c96413

1027

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1028

C₅H₁₀O

Pentanal

pal

1029

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1030

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1031

C₅H₁₀S

Cyclopentanethiol

c1679078

1032

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1033

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1034

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1035

C₄H₁₀O₂

1,3-Butanediol

budiol13

1036

C₄H₁₀O₂

1,4-Butanediol

budiol14

1037

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1038

C₄H₁₀OS

Diethyl sulfoxide

c70291

1039

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1040

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1041

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1042

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1043

C₅H₁₂O

1-Pentanol

pentanol1

1044

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1045

C₅H₁₂O

2-Pentanol

peol2

1046

C₅H₁₂O

3-Pentanol

pentan3ol

1047

C₅H₁₂O

Butane, 1-methoxy-

meobu

1048

C₅H₁₂O

Propane, 1-ethoxy-

proet

1049

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1050

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1051

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1052

C₅H₁₂S

1-Pentanethiol

c110667

1053

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1054

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1055

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1056

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1057

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1058

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1059

C₅H₁₂S

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

c6163640

1060

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1061

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1062

B₂F₄

Diboron tetrafluoride

b2f4

1063

C₂F₄

Tetrafluoroethylene

c2f4

1064

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1065

C₂FCl₃

fluorotrichloroethene

c2fcl3

1066

C₂Cl₄

Tetrachloroethylene

c2cl4

1067

AsF₅

Arsenic pentafluoride

asf5

1068

PCl₅

Phosphorus pentachloride

pcl5

1069

SF₅

Sulfur pentafluoride

sf5

1070

SbCl₅

Antimony pentachloride

sbcl5

1071

BrF₅

bromine pentafluoride

brf5

1072

ClF₅

chlorinepentafluoride

clf5

1073

IF₅

pentafluoroiodine

if5

1074

CF₃CHO

trifluoroacetaldehyde

cf3cho

1075

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1076

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1077

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1078

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1079

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1080

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1081

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1082

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1083

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1084

C₄H₈Cl₂

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

c2211678

1085

C₄H₈Cl₂

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

c4028562

1086

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1087

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1088

C₆H₅CH₂

benzyl radical

benzyl

1089

C₆H₅CH₃

toluene

1090

C₇H₈

cycloheptatriene

cht

1091

C₇H₈

Norbornadiene

norbor

1092

C₇H₈

Quadricyclane

qucy

1093

C₇H₁₂

Norbornane

nor

1094

C₇H₁₄

cycloheptane

c7h14

1095

C₇H₁₆

2-methylhexane

2mhex

1096

C₇H₁₆

3-methylhexane

hex3m

1097

C₇H₁₆

heptane

1098

C₆H₇N

2-Methylpyridine

1099

C₆H₅NH₂

aniline

1100

C₆H₁₃N

2-Methylpiperidine

pip2m

1101

C₆H₁₃N

cyclohexanamine

cham

1102

C₆H₁₅N

triethylamine

tea

1103

N₂O₅

Dinitrogen pentoxide

n2o5

1104

C₄H₂O₃

Maleic Anhydride

malan

1105

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1106

C₆H₅O

phenoxy radical

phenoxy

1107

C₅H₅NO

2(1H)-Pyridinone

c72762006

1108

C₅H₅NO

2(3H)-Pyridinone

c9000048

1109

C₅H₅NO

2(5H)-Pyridinone

c9000037

1110

C₅H₅NO

2-Pyridinol

c109104

1111

C₅H₅NO

3(2H)-Pyridinone

c9000004

1112

C₅H₅NO

3(4H)-Pyridinone

c9000026

1113

C₅H₅NO

3(6H)-Pyridinone

c9000015

1114

C₅H₅NO

3-Pyridinol

c109002

1115

C₅H₅NO

4(1H)-Pryidinone

c9000060

1116

C₅H₅NO

4(3H)-Pryidinone

c9000059

1117

C₅H₅NO

4-Pyridinol

c626642

1118

C₆H₅OH

phenol

1119

C₆H₆O

2,4-Cyclohexadienone

c24599573

1120

C₆H₅SH

Benzenethiol

phsh

1121

C₄H₈O₂S

Sulfolane

sulfolane

1122

CH(C₂H₃)₃

trivinyl methane

tvm

1123

C₆H₁₀O

cyclohexanone

chexo

1124

C₆H₁₂O

hexanal

c6h12o

1125

C₃H₇OC₃H₇

di-n-propyl ether

propr

1126

F₂CCCF₂

tetrafluoroallene

pfa

1127

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1128

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1129

CF₃CHCl₂

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

cf3chcl2

1130

CHCl₂CClF₂

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

chcl2cclf2

1131

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1132

C₆H₅F

Fluorobenzene

bzf

1133

C₆H₅Cl

chlorobenzene

bzcl

1134

C₆H₅Br

bromobenzene

bzbr

1135

C₆H₅CCH

phenylacetylene

phac

1136

C₈H₆

benzocyclobutadiene

bcbd

1137

C₈H₆

Pentalene

pentalene

1138

C₆H₅CHCH₂

Styrene

styrene

1139

C₈H₈

cyclooctatetraene

cot

1140

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1141

CH₃C₆H₄CH₃

meta-xylene

mxylene

1142

CH₃C₆H₄CH₃

paraxylene

pxylene

1143

C₈H₁₈

Octane

c8h18

1144

C₆H₅CN

phenyl cyanide

phcn

1145

C₄O₄^--

squarate dianion

c4o4--

1146

S₈

Octasulfur

1147

C₆H₄O₂

parabenzoquinone

pbq

1148

C₄H₄N₂O₂

Uracil

uracil

1149

C₆H₅OCH₃

Anisole

anisole

1150

C₆H₁₂O₂

Methyl pivalate

c598981

1151

C₆H₁₂O₂

Hexanoic acid

hexa

1152

C₄F₄

tetrafluorcyclobutadiene

c4f4

1153

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1154

CF₂ClCF₂Cl

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

cf2clcf2cl

1155

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1156

CF₂ClCFCl₂

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

cf2clcfcl2

1157

CF₃CCl₃

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

cf3ccl3

1158

C₂F₆

hexafluoroethane

c2f6

1159

IF₇

Iodine heptafluoride

if7

1160

C₆H₄F₂

metadifluorobenzene

mdfb

1161

C₆H₄F₂

orthodifluorobenzene

odfb

1162

C₉H₈

Indene

indene

1163

C₉H₈

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

snt

1164

C₉H₁₂

n-propyl benzene

prbz

1165

C₅H₄N₄

purine

1166

C₈H₇N

Indole

indole

1167

C₆H₅NO₂

Nitrobenzene

c6h5no2

1168

C₆H₅COOH

benzoic acid

benzo

1169

CH₃COC₆H₅

acetophenone

acph

1170

C₃Cl₃N₃

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

c3cl3n3

1171

C₁₀H₁₆

adamantane

1172

C₆N₄

Tetracyanoethylene

tcne

1173

C₆N₄^-

tetracyanoethylene anion

tcne-

1174

C₄F₆

perfluorobutadiene

c4f6

1175

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1176

C₃F₈

perfluoropropane

c3f8

1177

Fe(CO)₅

Iron pentacarbonyl

ipc

1178

Fe(C₅H₅)₂

ferrocene

fecp2

1179

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1180

C₁₂H₈

Acenaphthylene

acenaph

1181

C₁₂H₁₀

biphenyl

1182

C₁₂H₁₀

Heptalene

heptalene

1183

C₆F₆

hexafluorobenzene

c6f6

1184

C₁₄H₁₀

Anthracene

anth

1185

C₁₄H₁₀

Phenanthrene

phenanthrene

1186

C₁₆H₁₀

Pyrene

pyrene

1187

C₁₈H₁₂

Tetracene

tetracene

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