CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	NaH	sodium hydride	¹Σ	C_∞v
14	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	CaH	Calcium monohydride	²Σ	C_∞v
17	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
18	TiH	Titanium monohydride	⁴Φ	C_∞v
19	ZnH⁺	Zinc, protonated
20	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
21	BeH₂⁺	Beryllium dihydride cation
22	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
23	Al	Aluminum atom	²P	K_h
24	Al^-	Aluminum atom anion	³P	K_h
25	Al⁺	Aluminum atom cation	¹S	K_h
26	Sc	Scandium atom	²D	K_h
27	Sc⁺	Scandium cation	³D	K_h
28	Ga	Gallium atom	²P
29	Ga^-	Gallium atom anion	³P	O_h
30	Ga⁺	Gallium atom cation	¹S
31	BH	Boron monohydride	¹Σ	C_∞v
32	BH	Boron monohydride	³Π	C_∞v
33	ScH	Scandium monohydride	¹Σ	C_∞v
34	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
35	GaH	Gallium monohydride	¹Σ	C_∞v
36	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
37	BH₂^-	boron dihydride anion	¹A₁	C_2v
38	BH₃	boron trihydride	¹A₁^'	D_3h
39	BH₃⁺	boron trihydride cation	²B₂	C_2v
40	BH₃⁺	boron trihydride cation		C_2v
41	AlH₃	aluminum trihydride	¹A₁^'	D_3h
42	AlH₃^-	aluminum trihydride anion		C_3v
43	ScH₃	Scandium trihydride	¹A₁^'	D_3h
44	ScH₃	Scandium trihydride	¹A₁	C_3v
45	GaH₃	Gallium trihydride	¹A₁^'	D_3h
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si^-	Silicon atom anion	⁴S	K_h
51	Ge	Germanium atom	³P	K_h
52	Ge^-	Germanium anion	⁴S	K_h
53	Ge⁺	Germanium cation	²P	K_h
54	CH	Methylidyne	²Π_1/2	C_∞v
55	SiH	Silylidyne	²Π	C_∞v
56	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
57	GeH	germylidene	²Π	C_∞v
58	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
59	CH₂	Methylene	³B₁	C_2v
60	CH₂	Methylene	³Σ_G	D_∞h
61	CH₂	Methylene	¹A₁	C_2v
62	CH₂^-	methylene anion	²B₁	C_2v
63	CH₂⁺	methylene cation	²A₁	C_2v
64	CH₂⁺	methylene cation	²Π	D_∞h
65	SiH₂	silicon dihydride	¹A₁	C_2v
66	SiH₂	silicon dihydride	³B₁	C_2v
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	SiH₂D₂	silane-d2
78	SiH₄	Silane	¹A₁	T_d
79	GeH₄	Germane	¹A₁	T_d
80	SiH₅⁺	Silane, protonated
81	N	Nitrogen atom	⁴S	K_h
82	P	Phosphorus atom	⁴S	K_h
83	V	Vanadium atom	⁴F	K_h
84	V⁺	Vanadium atom cation	⁵D	K_h
85	As	Arsenic atomic	⁴S	K_h
86	As^-	Arsenic anion	³P	K_h
87	As⁺	Arsenic cation	³P	K_h
88	PH	phosphorus monohydride	³Σ^-	C_∞v
89	AsH	Arsenic monohydride	³Σ	C_∞v
90	NH₂	Amino radical	²B₁	C_2v
91	NH₂⁺	Amino cation	³B₁	C_2v
92	NH₂⁺	Amino cation	¹A₁	C_2v
93	NH₃	Ammonia	¹A₁	C_3v
94	NH₃^-	Ammonia anion	²A₁	C_3v
95	NH₃⁺	ammonia cation	²A₂^"	D_3h
96	PH₃	Phosphine	¹A₁	C_3v
97	PH₃⁺	Phosphine cation	²A₁	C_3v
98	AsH₃	Arsine	¹A₁	C_3v
99	AsH₃⁺	Arsine cation	²A₁	C_3v
100	AsH₄⁺	Arsonium
101	NH₄	Ammonium radical
102	NH₄⁺	ammonium cation	¹A₁	T_d
103	PH₄	Phosphoranyl radical
104	PH₄⁺	phosphonium cation
105	O	Oxygen atom	³S	K_h
106	S	Sulfur atom	³P	K_h
107	S	Sulfur atom
108	S^-	Sulfur atom anion	²P	K_h
109	S⁺	Sulfur atom cation	⁴S	K_h
110	Se	Selenium atom	³P	K_h
111	Se^-	Selenium atom anion	²P	K_h
112	Se⁺	Selenium atom cation	⁴S	K_h
113	OH	Hydroxyl radical	²Π	C_∞v
114	OH^-	hydroxide anion	¹Σ	C_∞v
115	OH⁺	hydoxyl cation	³Σ	C_∞v
116	HS	Mercapto radical	²Π	C_∞v
117	HS^-	mercapto anion	¹Σ	C_∞v
118	HS⁺	sulfur monohydride cation	³Σ	C_∞v
119	CrH	Chromium hydride	⁶Σ	C_∞v
120	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
121	HSe	Selenium monohydride	²Π	C_∞v
122	HSe^-	selenium monohydride anion	¹Σ	C_∞v
123	HSe⁺	selenium monohydride cation	³Σ	C_∞v
124	H₂O	Water	¹A₁	C_2v
125	H₂O^-	water anion	²A₁	C_2v
126	H₂O^-	water anion	²A^'	C_s
127	H₂O⁺	water cation	²B₁	C_2v
128	HDO	Water-d1	¹A₁	C_2v
129	H₂S	Hydrogen sulfide	¹A₁	C_2v
130	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
131	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
132	H₂Se	Hydrogen selenide	¹A₁	C_2v
133	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
134	H₃O⁺	hydronium cation	¹A₁	C_3v
135	H₃S⁺	Sulfonium cation	¹A₁	C_3v
136	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
137	F	Fluorine atom	²P	K_h
138	F^-	Fluorine atom anion	¹S	K_h
139	F⁺	Fluorine atom cation	³S	K_h
140	F⁺	Fluorine atom cation	¹D	K_h
141	Cl	Chlorine atom	²P	K_h
142	Cl^-	Chlorine atom anion	¹S	K_h
143	Cl⁺	Chlorine atom cation	³P	K_h
144	Cl⁺	Chlorine atom cation	¹D	K_h
145	Br	Bromine atom	²P	K_h
146	Br^-	Bromine atom anion	¹S	K_h
147	Br⁺	Bromine atom cation	³P	K_h
148	HF	Hydrogen fluoride	¹Σ	C_∞v
149	HF^-	hydrogen fluoride anion	²Σ	C_∞v
150	HF⁺	hydrogen fluoride cation	²Π	C_∞v
151	HCl	Hydrogen chloride	¹Σ	C_∞v
152	HCl^-	hydrogen chloride anion	²Σ	C_∞v
153	HCl⁺	hydrogen chloride cation	²Π	C_∞v
154	HBr	hydrogen bromide	¹Σ	C_∞v
155	HBr^-	hydrogen bromide anion	²Σ	C_∞v
156	HBr⁺	hydrogen bromide cation	²Π	C_∞v
157	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
158	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
159	Ne	Neon atom	¹S	K_h
160	Ne	Neon atom
161	Kr	Krypton atom	¹S	K_h
162	Kr⁺	Krypton cation	²P	K_h
163	HeLi⁺	Helium Lithium cation
164	NeH	neon hydrogen	²Σ	C_∞v
165	ArH⁺	Argon hydride cation	¹Σ	C_∞v
166	KrH⁺	Protonated Krypton	¹Σ	C_∞v
167	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
168	NaLi	lithium sodium	¹Σ	C_∞v
169	Na₂	Sodium diatomic	¹Σ_g	D_∞h
170	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
171	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
172	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
173	Be₂	Beryllium diatomic	³Π_g	D_∞h
174	BeMg	Beryllium Magnesium	¹Σ	C_∞v
175	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
176	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
177	LiB	Lithium boride	³Π	C_∞v
178	LiAl	Lithium Aluminum
179	NaAl	Sodium aluminum	¹Σ	C_∞v
180	BeB	Beryllium monoboride	²Π	C_∞v
181	B₂	Boron diatomic	³Σ_g	D_∞h
182	B₂	Boron diatomic	¹Σ_g	D_∞h
183	B₂	Boron diatomic	⁵Σ_u	D_∞h
184	B₂⁺	Boron diatomic cation	²Π	D_∞h
185	BAl	Boron Aluminum	³Σ	C_∞v
186	BGa	Boron Gallium	³Σ	C_∞v
187	AlGa	Aluminum Gallium	³Σ	C_∞v
188	AlGa	Aluminum Gallium	¹Σ	C_∞v
189	Ga₂	Gallium diatomic	³P_iu
190	HBBH	Diborane(2)	³Σ_G	D_∞h
191	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
192	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
193	B₂H₆	Diborane	¹A_g	D_2h
194	B₂H₆⁺	Diborane cation
195	Ga₂H₆	digallane	¹A_G	D_2h
196	BeC	Beryllium Carbide	³Σ^-	C_∞v
197	BeC	Beryllium Carbide
198	CaC	Calcium monocarbide
199	AlC	Aluminum carbide	⁴Σ	C_∞v
200	BSi	Boron silicide	⁴Σ	C_∞v
201	BSi	Boron silicide	²Σ	C_∞v
202	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
203	C₂	Carbon diatomic	³Σ_g^-
204	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
205	SiC	silicon monocarbide	³Σ	C_∞v
206	SiC	silicon monocarbide	¹Σ	C_∞v
207	GeC	Germanium monocarbide	¹Σ	C_∞v
208	SiGe	Silicon Germanium
209	C₂H	Ethynyl radical	²Σ	C_∞v
210	C₂H^-	Ethynyl anion	¹Σ	C_∞v
211	C₂H₂	Acetylene	¹Σ_g	D_∞h
212	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
213	C₂H₂⁺	acetylene cation
214	H₂CC^-	vinylidene anion
215	HCCH^-	acetylene anion
216	HCCH^-	acetylene anion
217	Si₂H₂	disilyne
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	Si₂H₂	disilyne
221	CH₃Li	methyl lithium	¹A₁	C_3v
222	CH₂BH	methyleneborane	¹A₁	C_2v
223	C₂H₃	vinyl	²A^'	C_s
224	C₂H₃^-	vinyl anion	¹A^'	C_s
225	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
226	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
227	C₂H₄	Ethylene	¹A_g	D_2h
228	C₂H₄^-	Ethylene anion	²A_g	C_2h
229	C₂H₄⁺	Ethylene cation	²B₃	D₂
230	Si₂H₄	Disilene
231	Si₂H₄	Disilene
232	Si₂H₄	Disilene
233	CH₃BH₂	methylborane	¹A^'	C_s
234	C₂H₅	Ethyl radical	²A^'	C_s
235	C₂H₆	Ethane	¹A_1g	D_3d
236	Si₂H₆	disilane	¹E_u	D_3d
237	LiN	Lithium Nitride	³Σ	C_∞v
238	LiP	Lithium monophosphide
239	LiP	Lithium monophosphide
240	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
241	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
242	MgN	Magnesium Nitride
243	MgN	Magnesium Nitride
244	BP	Boron monophosphide	³Π	C_∞v
245	BP	Boron monophosphide	¹Σ	C_∞v
246	AlP	Aluminum monophosphide	³Σ	C_∞v
247	AlP	Aluminum monophosphide	³Π	C_∞v
248	AlP	Aluminum monophosphide	¹Σ	C_∞v
249	GaP	Gallium monophosphide	³Σ	C_∞v
250	GaP	Gallium monophosphide	¹Σ	C_∞v
251	GaAs	Gallium arsenide	³Π
252	GaAs	Gallium arsenide	¹Σ
253	BN	boron nitride	³Π	C_∞v
254	BN	boron nitride	¹Σ	C_∞v
255	CN	Cyano radical	²Σ	C_∞v
256	CN^-	cyanide anion	¹Σ	C_∞v
257	SiP	Silicon monophosphide	²Π	C_∞v
258	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
259	N₂	Nitrogen diatomic
260	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
261	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
262	PN	Phosphorus mononitride	¹Σ	C_∞v
263	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
264	HCN	Hydrogen cyanide	¹Σ	C_∞v
265	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
266	HNC⁺	hydrogen isocyanide cation
267	HCP⁺	Phosphaethyne cation
268	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
269	LiNH₂	lithium amide
270	HBNH	Boranimine	¹Σ	C_∞v
271	CNH₂	Aminomethylidyne radical	²B₂	C_2v
272	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
273	H₂NN	Isodiazene
274	N₂H₂	(E)-diazene	¹A_g	C_2h
275	N₂H₂	(Z)-Diazene	¹A₁	C_2v
276	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
277	CH₂NH	Methanimine	¹A^'	C_s
278	CH₂NH⁺	Methanimine cation
279	CHNH₂	aminomethylene
280	CHNH₂⁺	Aminocarbene cation
281	BH₂NH₂	Boranamine
282	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
283	N₂H₄	Hydrazine	¹A	C₂
284	N₂H₄⁺	hydrazine cation	²A_G	C_2h
285	CH₃NH₂	methyl amine	¹A^'	C_s
286	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
287	SiH₃NH₂	Silane, amino
288	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
289	BH₃PH₃	borane phosphine
290	BH₃NH₃	borane ammonia	¹A₁	C_3v
291	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
292	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
293	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
294	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
295	N₂H₇⁺	ammonia ammonium dimer
296	LiO	lithium oxide	²Σ	C_∞v
297	LiS	Lithium monosulfide	²Π	C_∞v
298	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
299	NaO	sodium monoxide	²Σ	C_∞v
300	NaS	Sodium sulfide	²Π	C_∞v
301	LiSe	Lithium monoselenide
302	BeO	beryllium oxide	¹Σ	C_∞v
303	CaO	Calcium monoxide	¹Σ	C_∞v
304	CaS	Calcium sulfide	¹Σ	C_∞v
305	BO	boron monoxide	²Σ	C_∞v
306	ScO	Scandium monoxide	²Σ	C_∞v
307	GaO	Gallium monoxide	²Σ	C_∞v
308	GaS	Gallium monosulfide
309	CO	Carbon monoxide	¹Σ	C_∞v
310	CO^-	carbon monoxide anion	²Π	C_∞v
311	CO⁺	carbon monoxide cation	²Σ	C_∞v
312	SiO	Silicon monoxide	¹Σ	C_∞v
313	SiS	silicon monosulfide	¹Σ	C_∞v
314	TiO	Titanium monoxide	³Δ	C_∞v
315	CSe	Carbon monoselenide	¹Σ	C_∞v
316	GeO	Germanium monoxide	¹Σ	C_∞v
317	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
318	GeS	Germanium monosulfide	¹Σ	C_∞v
319	SiSe	Silicon Monoselenide
320	SiSe⁺	Silicon Monoselenide cation
321	GeSe	Germanium monoselenide
322	NO	Nitric oxide	²Π	C_∞v
323	NO^-	nitric oxide anion	³Σ	C_∞v
324	NO⁺	nitric oxide cation	¹Σ	C_∞v
325	NS	Mononitrogen monosulfide	²Π	C_∞v
326	PO	Phosphorus monoxide	²Π	C_∞v
327	PS	phosphorus sulfide	²Σ	C_∞v
328	VO	Vanadium monoxide	⁴Σ^-
329	NSe	Nitrogen monoselenide	²Π	C_∞v
330	AsS	Arsenic monosulfide	²Π	C_∞v
331	PSe	Phosphorus monoselenide	²Π	C_∞v
332	AsSe	Arsenic monoselenide	²Π	C_∞v
333	O₂	Oxygen diatomic	³Σ_g	D_∞h
334	O₂^-	oxygen diatomic anion	²Π	D_∞h
335	O₂^--	dioxygen dianion
336	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
337	SO	Sulfur monoxide	³Σ	C_∞v
338	SO	Sulfur monoxide	¹Σ	C_∞v
339	SO⁺	sulfur monoxide cation	²Π	C_∞v
340	S₂	Sulfur diatomic	³Σ_g	D_∞h
341	SeO	Selenium monoxide	³Σ	C_∞v
342	Se₂	Selenium diatomic	³Σ_g	D_∞h
343	LiOH	lithium hydroxide	¹Σ	C_∞v
344	BeOH	beryllium monohydroxide	²A^'	C_s
345	BeOH	beryllium monohydroxide	²Σ	C_∞v
346	HBO	Boron hydride oxide	¹Σ	C_∞v
347	HBS	hydrogen boron sulfide	¹Σ	C_∞v
348	COH	Hydroxymethylidyne
349	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
350	HCO	Formyl radical	²A^'	C_s
351	HCO^-	formyl anion	¹A^'	C_s
352	HCO⁺	Formyl cation	¹Σ	C_∞v
353	HNO	Nitrosyl hydride	¹A^'	C_s
354	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
355	NOH	Hydroxyimidogen	³A^"	C_s
356	NOH⁺	O-protonated nitric oxide	²A^'	C_s
357	HO₂	Hydroperoxy radical	²A^"	C_s
358	HO₂⁺	Hydroperoxy cation	³A^"	C_s
359	HSO⁺	Sulfur Monoxide, S-protonated
360	SOH	Sulfur Hydroxide
361	SOH⁺	Sulfur Monoxide, protonated
362	H₂CO	Formaldehyde	¹A₁	C_2v
363	H₂CO^-	formaldehyde anion	²A^'	C_s
364	H₂CO^-	formaldehyde anion
365	H₂CO⁺	formaldehyde cation	²B₂	C_2v
366	H₂CS	Thioformaldehyde	¹A₁	C_2v
367	H₂CS^-	thioformaldehyde anion
368	H₂CS^-	thioformaldehyde anion
369	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
370	H₂CSe	Selenoformaldehyde
371	H₂NO	nitroxide	²B₁	C_2v
372	H₂NO	nitroxide	²A^'	C_s
373	H₂O₂	Hydrogen peroxide	¹A	C₂
374	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
375	H₂OO	water oxide
376	HOSH	hydrogen thioperoxide
377	H₂S₂	Disulfane	¹A	C₂
378	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
379	H₂Se₂	hydrogen diselenide
380	CH₂OH	Hydroxymethyl radical	²A	C₁
381	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
382	CH₃O^-	methoxy anion	¹A₁	C_3v
383	CH₃O⁺	Methoxy cation	³A₁	C_3v
384	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
385	NH₂OH	hydroxylamine	¹A^'	C_s
386	NH₂OH⁺	Hydroxylamine cation
387	H₂POH	Phosphinous acid	¹A₁^'	CS trans
388	H₂POH	Phosphinous acid	¹A₁^'	CS cis
389	H₃PO	Phosphine oxide	¹A₁	C_3v
390	NH₂SH	Thiohydroxylamine
391	NH₂SH	Thiohydroxylamine
392	NH₃S	sulfidoazane
393	CH₃OH	Methyl alcohol	¹A^'	C_s
394	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
395	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
396	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
397	CH₃SH	Methanethiol	¹A^'	C_s
398	CH₃SH⁺	Methanethiol cation	²A^"	C_s
399	SiH₃OH	silanol
400	NH₂OH₂⁺	protonated hydroxylamine
401	NH₃OH⁺	N-protonated hydroxylamine
402	H₂OH₂O	water dimer	¹A^'	C_s
403	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
404	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
405	LiF	lithium fluoride	¹Σ	C_∞v
406	LiCl	lithium chloride	¹Σ	C_∞v
407	NaF	sodium fluoride	¹Σ	C_∞v
408	NaF⁺	sodium fluoride cation	²Σ	C_∞v
409	NaCl	Sodium Chloride	¹Σ	C_∞v
410	LiBr	Lithium Bromide	¹Σ	C_∞v
411	LiF⁺	lithium fluoride cation	²Π	C_∞v
412	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
413	TiCl	Titanium Monochloride	⁴Σ	C_∞v
414	ZnF	Zinc monofluoride	²Σ	C_∞v
415	CaBr	Calcium monobromide
416	BF	Boron monofluoride	¹Σ	C_∞v
417	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
418	AlCl	Aluminum monochloride	¹Σ	C_∞v
419	ScF	Scandium monofluoride	¹Σ	C_∞v
420	GaF	Gallium monofluoride	¹Σ	C_∞v
421	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
422	AlBr	Aluminum monobromide
423	GaCl	Gallium monochloride	¹Σ_G	C_∞v
424	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
425	GaBr	Gallium monobromide
426	CF	Fluoromethylidyne	²Π	C_∞v
427	SiF	silicon monofluoride	²Π	C_∞v
428	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
429	SiCl	Clorosilylidyne	²Π	C_∞v
430	CBr	Carbon monobromide	²Π	C_∞v
431	GeF	Germanium monofluoride	²Π	C_∞v
432	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
433	GeCl	Germanium monochloride	²Π	C_∞v
434	GeCl⁺	Germanium monochloride cation
435	SiBr	Silicon monobromide	²Π	C_∞v
436	SiBr⁺	Silicon monobromide cation
437	NCl	nitrogen monochloride	³Σ	C_∞v
438	AsF	Arsenic monofluoride	³Σ	C_∞v
439	AsCl	Arsenic monochloride	³Σ	C_∞v
440	PBr	Phosphorus monobromide
441	FO	Oxygen monofluoride	²Π	C_∞v
442	ClO	Monochlorine monoxide	²Π	C_∞v
443	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
444	SF	Monosulfur monofluoride	²Π	C_∞v
445	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
446	SCl	sulfur monochloride	²Π	C_∞v
447	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
448	BrO	Bromine monoxide	²Π	C_∞v
449	BrO⁺	Bromine monoxide cation
450	SeF	Selenium monofluoride	²Π	C_∞v
451	SBr	Sulfur monobromide radical
452	SBr⁺	Sulfur monobromide cation
453	SeCl	Selenium monochloride	²Π	C_∞v
454	SeBr	Selenium monobromide
455	BrCl	Bromine monochloride	¹Σ	C_∞v
456	F₂	Fluorine diatomic	¹Σ_g	D_∞h
457	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
458	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
459	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
460	ClF⁺	clorine monofluoride cation	²Π	C_∞v
461	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
462	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
463	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
464	BrF	Bromine monofluoride	¹Σ	C_∞v
465	Br₂	Bromine diatomic	¹Σ_g	D_∞h
466	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
467	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
468	HCF	Fluoromethylene	¹A^'	C_s
469	HCF	Fluoromethylene	³A^"	C_s
470	HSiF	fluorosilylene
471	HSiCl	Chlorosilylene
472	HSiBr	monobromosilylene
473	HOF	Hypofluorous acid	¹A^'	C_s
474	HOCl	hypochlorous acid	¹A^'	C_s
475	HOCl⁺	hypochlorous acid cation
476	HOBr	Hypobromous acid	¹A^'	C_s
477	F₂H⁺	Fluorine, protonated	¹A^'	C_s
478	ClFH⁺	Chlorine fluoride, F-protonated
479	FClH⁺	Chlorine fluoride, Cl-protonated
480	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
481	CH₂Br	bromomethyl radical
482	CH₂F	fluoromethyl radical	²A	C_s
483	CH₂F⁺	fluoromethyl cation
484	CH₂Cl⁺	chloromethyl cation
485	CH₂Cl	chloromethyl radical	²A^'	C_s
486	CH₂Cl	chloromethyl radical	²B₁	C_2v
487	NH₂Cl	chloramine	¹A^'	C_s
488	CH₃F⁺	methyl fluoride cation
489	CH₃F	Methyl fluoride	¹A₁	C_3v
490	CH₃Cl	Methyl chloride	¹A₁	C_3v
491	CH₃Cl⁺	Methyl chloride cation
492	SiH₃F	monofluorosilane	¹A₁	C_3v
493	SiH₃Cl	chlorosilane	¹A₁	C₁
494	CH₃Br	methyl bromide	¹A₁	C_3v
495	GeH₃F	monofluorogermane
496	GeH₃Cl	monochlorogermane
497	SiH₃Br	bromosilane	¹A₁	C_3v
498	NH₃Cl⁺	protonated monochloroammonia
499	CH₃ClH⁺	methyl chloride, protonated
500	NH₄Cl	Ammonium chloride

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

100

AsH₄⁺

Arsonium

101

NH₄

Ammonium radical

102

NH₄⁺

ammonium cation

¹A₁

T_d

103

PH₄

Phosphoranyl radical

104

PH₄⁺

phosphonium cation

105

Oxygen atom

³S

K_h

106

Sulfur atom

³P

K_h

107

Sulfur atom

108

S^-

Sulfur atom anion

²P

K_h

109

S⁺

Sulfur atom cation

⁴S

K_h

110

Selenium atom

³P

K_h

111

Se^-

Selenium atom anion

²P

K_h

112

Se⁺

Selenium atom cation

⁴S

K_h

113

Hydroxyl radical

²Π

C_∞v

114

OH^-

hydroxide anion

¹Σ

C_∞v

115

OH⁺

hydoxyl cation

³Σ

C_∞v

116

Mercapto radical

²Π

C_∞v

117

HS^-

mercapto anion

¹Σ

C_∞v

118

HS⁺

sulfur monohydride cation

³Σ

C_∞v

119

CrH

Chromium hydride

⁶Σ

C_∞v

120

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

121

HSe

Selenium monohydride

²Π

C_∞v

122

HSe^-

selenium monohydride anion

¹Σ

C_∞v

123

HSe⁺

selenium monohydride cation

³Σ

C_∞v

124

H₂O

Water

¹A₁

C_2v

125

H₂O^-

water anion

²A₁

C_2v

126

H₂O^-

water anion

²A^'

C_s

127

H₂O⁺

water cation

²B₁

C_2v

128

HDO

Water-d1

¹A₁

C_2v

129

H₂S

Hydrogen sulfide

¹A₁

C_2v

130

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

131

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

132

H₂Se

Hydrogen selenide

¹A₁

C_2v

133

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

134

H₃O⁺

hydronium cation

¹A₁

C_3v

135

H₃S⁺

Sulfonium cation

¹A₁

C_3v

136

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

137

Fluorine atom

²P

K_h

138

F^-

Fluorine atom anion

¹S

K_h

139

F⁺

Fluorine atom cation

³S

K_h

140

F⁺

Fluorine atom cation

¹D

K_h

141

Chlorine atom

²P

K_h

142

Cl^-

Chlorine atom anion

¹S

K_h

143

Cl⁺

Chlorine atom cation

³P

K_h

144

Cl⁺

Chlorine atom cation

¹D

K_h

145

Bromine atom

²P

K_h

146

Br^-

Bromine atom anion

¹S

K_h

147

Br⁺

Bromine atom cation

³P

K_h

148

Hydrogen fluoride

¹Σ

C_∞v

149

HF^-

hydrogen fluoride anion

²Σ

C_∞v

150

HF⁺

hydrogen fluoride cation

²Π

C_∞v

151

HCl

Hydrogen chloride

¹Σ

C_∞v

152

HCl^-

hydrogen chloride anion

²Σ

C_∞v

153

HCl⁺

hydrogen chloride cation

²Π

C_∞v

154

HBr

hydrogen bromide

¹Σ

C_∞v

155

HBr^-

hydrogen bromide anion

²Σ

C_∞v

156

HBr⁺

hydrogen bromide cation

²Π

C_∞v

157

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

158

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

159

Neon atom

¹S

K_h

160

Neon atom

161

Krypton atom

¹S

K_h

162

Kr⁺

Krypton cation

²P

K_h

163

HeLi⁺

Helium Lithium cation

164

NeH

neon hydrogen

²Σ

C_∞v

165

ArH⁺

Argon hydride cation

¹Σ

C_∞v

166

KrH⁺

Protonated Krypton

¹Σ

C_∞v

167

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

168

NaLi

lithium sodium

¹Σ

C_∞v

169

Na₂

Sodium diatomic

¹Σ_g

D_∞h

170

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

171

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

172

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

173

Be₂

Beryllium diatomic

³Π_g

D_∞h

174

BeMg

Beryllium Magnesium

¹Σ

C_∞v

175

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

176

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

177

LiB

Lithium boride

³Π

C_∞v

178

LiAl

Lithium Aluminum

179

NaAl

Sodium aluminum

¹Σ

C_∞v

180

BeB

Beryllium monoboride

²Π

C_∞v

181

B₂

Boron diatomic

³Σ_g

D_∞h

182

B₂

Boron diatomic

¹Σ_g

D_∞h

183

B₂

Boron diatomic

⁵Σ_u

D_∞h

184

B₂⁺

Boron diatomic cation

²Π

D_∞h

185

BAl

Boron Aluminum

³Σ

C_∞v

186

BGa

Boron Gallium

³Σ

C_∞v

187

AlGa

Aluminum Gallium

³Σ

C_∞v

188

AlGa

Aluminum Gallium

¹Σ

C_∞v

189

Ga₂

Gallium diatomic

³P_iu

190

HBBH

Diborane(2)

³Σ_G

D_∞h

191

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

192

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

193

B₂H₆

Diborane

¹A_g

D_2h

194

B₂H₆⁺

Diborane cation

195

Ga₂H₆

digallane

¹A_G

D_2h

196

BeC

Beryllium Carbide

³Σ^-

C_∞v

197

BeC

Beryllium Carbide

198

CaC

Calcium monocarbide

199

AlC

Aluminum carbide

⁴Σ

C_∞v

200

BSi

Boron silicide

⁴Σ

C_∞v

201

BSi

Boron silicide

²Σ

C_∞v

202

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

203

C₂

Carbon diatomic

³Σ_g^-

204

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

205

SiC

silicon monocarbide

³Σ

C_∞v

206

SiC

silicon monocarbide

¹Σ

C_∞v

207

GeC

Germanium monocarbide

¹Σ

C_∞v

208

SiGe

Silicon Germanium

209

C₂H

Ethynyl radical

²Σ

C_∞v

210

C₂H^-

Ethynyl anion

¹Σ

C_∞v

211

C₂H₂

Acetylene

¹Σ_g

D_∞h

212

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

213

C₂H₂⁺

acetylene cation

214

H₂CC^-

vinylidene anion

215

HCCH^-

acetylene anion

216

HCCH^-

acetylene anion

217

Si₂H₂

disilyne

218

Si₂H₂

disilyne

219

Si₂H₂

disilyne

220

Si₂H₂

disilyne

221

CH₃Li

methyl lithium

¹A₁

C_3v

222

CH₂BH

methyleneborane

¹A₁

C_2v

223

C₂H₃

vinyl

²A^'

C_s

224

C₂H₃^-

vinyl anion

¹A^'

C_s

225

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

226

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

227

C₂H₄

Ethylene

¹A_g

D_2h

228

C₂H₄^-

Ethylene anion

²A_g

C_2h

229

C₂H₄⁺

Ethylene cation

²B₃

D₂

230

Si₂H₄

Disilene

231

Si₂H₄

Disilene

232

Si₂H₄

Disilene

233

CH₃BH₂

methylborane

¹A^'

C_s

234

C₂H₅

Ethyl radical

²A^'

C_s

235

C₂H₆

Ethane

¹A_1g

D_3d

236

Si₂H₆

disilane

¹E_u

D_3d

237

LiN

Lithium Nitride

³Σ

C_∞v

238

LiP

Lithium monophosphide

239

LiP

Lithium monophosphide

240

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

241

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

242

MgN

Magnesium Nitride

243

MgN

Magnesium Nitride

244

Boron monophosphide

³Π

C_∞v

245

Boron monophosphide

¹Σ

C_∞v

246

AlP

Aluminum monophosphide

³Σ

C_∞v

247

AlP

Aluminum monophosphide

³Π

C_∞v

248

AlP

Aluminum monophosphide

¹Σ

C_∞v

249

GaP

Gallium monophosphide

³Σ

C_∞v

250

GaP

Gallium monophosphide

¹Σ

C_∞v

251

GaAs

Gallium arsenide

³Π

252

GaAs

Gallium arsenide

¹Σ

253

boron nitride

³Π

C_∞v

254

boron nitride

¹Σ

C_∞v

255

Cyano radical

²Σ

C_∞v

256

CN^-

cyanide anion

¹Σ

C_∞v

257

SiP

Silicon monophosphide

²Π

C_∞v

258

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

259

N₂

Nitrogen diatomic

260

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

261

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

262

Phosphorus mononitride

¹Σ

C_∞v

263

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

264

HCN

Hydrogen cyanide

¹Σ

C_∞v

265

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

266

HNC⁺

hydrogen isocyanide cation

267

HCP⁺

Phosphaethyne cation

268

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

269

LiNH₂

lithium amide

270

HBNH

Boranimine

¹Σ

C_∞v

271

CNH₂

Aminomethylidyne radical

²B₂

C_2v

272

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

273

H₂NN

Isodiazene

274

N₂H₂

(E)-diazene

¹A_g

C_2h

275

N₂H₂

(Z)-Diazene

¹A₁

C_2v

276

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

277

CH₂NH

Methanimine

¹A^'

C_s

278

CH₂NH⁺

Methanimine cation

279

CHNH₂

aminomethylene

280

CHNH₂⁺

Aminocarbene cation

281

BH₂NH₂

Boranamine

282

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

283

N₂H₄

Hydrazine

¹A

C₂

284

N₂H₄⁺

hydrazine cation

²A_G

C_2h

285

CH₃NH₂

methyl amine

¹A^'

C_s

286

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

287

SiH₃NH₂

Silane, amino

288

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

289

BH₃PH₃

borane phosphine

290

BH₃NH₃

borane ammonia

¹A₁

C_3v

291

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

292

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

293

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

294

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

295

N₂H₇⁺

ammonia ammonium dimer

296

LiO

lithium oxide

²Σ

C_∞v

297

LiS

Lithium monosulfide

²Π

C_∞v

298

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

299

NaO

sodium monoxide

²Σ

C_∞v

300

NaS

Sodium sulfide

²Π

C_∞v

301

LiSe

Lithium monoselenide

302

BeO

beryllium oxide

¹Σ

C_∞v

303

CaO

Calcium monoxide

¹Σ

C_∞v

304

CaS

Calcium sulfide

¹Σ

C_∞v

305

boron monoxide

²Σ

C_∞v

306

ScO

Scandium monoxide

²Σ

C_∞v

307

GaO

Gallium monoxide

²Σ

C_∞v

308

GaS

Gallium monosulfide

309

Carbon monoxide

¹Σ

C_∞v

310

CO^-

carbon monoxide anion

²Π

C_∞v

311

CO⁺

carbon monoxide cation

²Σ

C_∞v

312

SiO

Silicon monoxide

¹Σ

C_∞v

313

SiS

silicon monosulfide

¹Σ

C_∞v

314

TiO

Titanium monoxide

³Δ

C_∞v

315

CSe

Carbon monoselenide

¹Σ

C_∞v

316

GeO

Germanium monoxide

¹Σ

C_∞v

317

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

318

GeS

Germanium monosulfide

¹Σ

C_∞v

319

SiSe

Silicon Monoselenide

320

SiSe⁺

Silicon Monoselenide cation

321

GeSe

Germanium monoselenide

322

Nitric oxide

²Π

C_∞v

323

NO^-

nitric oxide anion

³Σ

C_∞v

324

NO⁺

nitric oxide cation

¹Σ

C_∞v

325

Mononitrogen monosulfide

²Π

C_∞v

326

Phosphorus monoxide

²Π

C_∞v

327

phosphorus sulfide

²Σ

C_∞v

328

Vanadium monoxide

⁴Σ^-

329

NSe

Nitrogen monoselenide

²Π

C_∞v

330

AsS

Arsenic monosulfide

²Π

C_∞v

331

PSe

Phosphorus monoselenide

²Π

C_∞v

332

AsSe

Arsenic monoselenide

²Π

C_∞v

333

O₂

Oxygen diatomic

³Σ_g

D_∞h

334

O₂^-

oxygen diatomic anion

²Π

D_∞h

335

O₂^--

dioxygen dianion

336

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

337

Sulfur monoxide

³Σ

C_∞v

338

Sulfur monoxide

¹Σ

C_∞v

339

SO⁺

sulfur monoxide cation

²Π

C_∞v

340

S₂

Sulfur diatomic

³Σ_g

D_∞h

341

SeO

Selenium monoxide

³Σ

C_∞v

342

Se₂

Selenium diatomic

³Σ_g

D_∞h

343

LiOH

lithium hydroxide

¹Σ

C_∞v

344

BeOH

beryllium monohydroxide

²A^'

C_s

345

BeOH

beryllium monohydroxide

²Σ

C_∞v

346

HBO

Boron hydride oxide

¹Σ

C_∞v

347

HBS

hydrogen boron sulfide

¹Σ

C_∞v

348

COH

Hydroxymethylidyne

349

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

350

HCO

Formyl radical

²A^'

C_s

351

HCO^-

formyl anion

¹A^'

C_s

352

HCO⁺

Formyl cation

¹Σ

C_∞v

353

HNO

Nitrosyl hydride

¹A^'

C_s

354

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

355

NOH

Hydroxyimidogen

³A^"

C_s

356

NOH⁺

O-protonated nitric oxide

²A^'

C_s

357

HO₂

Hydroperoxy radical

²A^"

C_s

358

HO₂⁺

Hydroperoxy cation

³A^"

C_s

359

HSO⁺

Sulfur Monoxide, S-protonated

360

SOH

Sulfur Hydroxide

361

SOH⁺

Sulfur Monoxide, protonated

362

H₂CO

Formaldehyde

¹A₁

C_2v

363

H₂CO^-

formaldehyde anion

²A^'

C_s

364

H₂CO^-

formaldehyde anion

365

H₂CO⁺

formaldehyde cation

²B₂

C_2v

366

H₂CS

Thioformaldehyde

¹A₁

C_2v

367

H₂CS^-

thioformaldehyde anion

368

H₂CS^-

thioformaldehyde anion

369

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

370

H₂CSe

Selenoformaldehyde

371

H₂NO

nitroxide

²B₁

C_2v

372

H₂NO

nitroxide

²A^'

C_s

373

H₂O₂

Hydrogen peroxide

¹A

C₂

374

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

375

H₂OO

water oxide

376

HOSH

hydrogen thioperoxide

377

H₂S₂

Disulfane

¹A

C₂

378

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

379

H₂Se₂

hydrogen diselenide

380

CH₂OH

Hydroxymethyl radical

²A

C₁

381

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

382

CH₃O^-

methoxy anion

¹A₁

C_3v

383

CH₃O⁺

Methoxy cation

³A₁

C_3v

384

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

385

NH₂OH

hydroxylamine

¹A^'

C_s

386

NH₂OH⁺

Hydroxylamine cation

387

H₂POH

Phosphinous acid

¹A₁^'

CS trans

388

H₂POH

Phosphinous acid

¹A₁^'

CS cis

389

H₃PO

Phosphine oxide

¹A₁

C_3v

390

NH₂SH

Thiohydroxylamine

391

NH₂SH

Thiohydroxylamine

392

NH₃S

sulfidoazane

393

CH₃OH

Methyl alcohol

¹A^'

C_s

394

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

395

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

396

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

397

CH₃SH

Methanethiol

¹A^'

C_s

398

CH₃SH⁺

Methanethiol cation

²A^"

C_s

399

SiH₃OH

silanol

400

NH₂OH₂⁺

protonated hydroxylamine

401

NH₃OH⁺

N-protonated hydroxylamine

402

H₂OH₂O

water dimer

¹A^'

C_s

403

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

404

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

405

LiF

lithium fluoride

¹Σ

C_∞v

406

LiCl

lithium chloride

¹Σ

C_∞v

407

NaF

sodium fluoride

¹Σ

C_∞v

408

NaF⁺

sodium fluoride cation

²Σ

C_∞v

409

NaCl

Sodium Chloride

¹Σ

C_∞v

410

LiBr

Lithium Bromide

¹Σ

C_∞v

411

LiF⁺

lithium fluoride cation

²Π

C_∞v

412

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

413

TiCl

Titanium Monochloride

⁴Σ

C_∞v

414

ZnF

Zinc monofluoride

²Σ

C_∞v

415

CaBr

Calcium monobromide

416

Boron monofluoride

¹Σ

C_∞v

417

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

418

AlCl

Aluminum monochloride

¹Σ

C_∞v

419

ScF

Scandium monofluoride

¹Σ

C_∞v

420

GaF

Gallium monofluoride

¹Σ

C_∞v

421

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

422

AlBr

Aluminum monobromide

423

GaCl

Gallium monochloride

¹Σ_G

C_∞v

424

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

425

GaBr

Gallium monobromide

426

Fluoromethylidyne

²Π

C_∞v

427

SiF

silicon monofluoride

²Π

C_∞v

428

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

429

SiCl

Clorosilylidyne

²Π

C_∞v

430

CBr

Carbon monobromide

²Π

C_∞v

431

GeF

Germanium monofluoride

²Π

C_∞v

432

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

433

GeCl

Germanium monochloride

²Π

C_∞v

434

GeCl⁺

Germanium monochloride cation

435

SiBr

Silicon monobromide

²Π

C_∞v

436

SiBr⁺

Silicon monobromide cation

437

NCl

nitrogen monochloride

³Σ

C_∞v

438

AsF

Arsenic monofluoride

³Σ

C_∞v

439

AsCl

Arsenic monochloride

³Σ

C_∞v

440

PBr

Phosphorus monobromide

441

Oxygen monofluoride

²Π

C_∞v

442

ClO

Monochlorine monoxide

²Π

C_∞v

443

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

444

Monosulfur monofluoride

²Π

C_∞v

445

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

446

SCl

sulfur monochloride

²Π

C_∞v

447

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

448

BrO

Bromine monoxide

²Π

C_∞v

449

BrO⁺

Bromine monoxide cation

450

SeF

Selenium monofluoride

²Π

C_∞v

451

SBr

Sulfur monobromide radical

452

SBr⁺

Sulfur monobromide cation

453

SeCl

Selenium monochloride

²Π

C_∞v

454

SeBr

Selenium monobromide

455

BrCl

Bromine monochloride

¹Σ

C_∞v

456

F₂

Fluorine diatomic

¹Σ_g

D_∞h

457

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

458

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

459

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

460

ClF⁺

clorine monofluoride cation

²Π

C_∞v

461

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

462

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

463

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

464

BrF

Bromine monofluoride

¹Σ

C_∞v

465

Br₂

Bromine diatomic

¹Σ_g

D_∞h

466

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

467

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

468

HCF

Fluoromethylene

¹A^'

C_s

469

HCF

Fluoromethylene

³A^"

C_s

470

HSiF

fluorosilylene

471

HSiCl

Chlorosilylene

472

HSiBr

monobromosilylene

473

HOF

Hypofluorous acid

¹A^'

C_s

474

HOCl

hypochlorous acid

¹A^'

C_s

475

HOCl⁺

hypochlorous acid cation

476

HOBr

Hypobromous acid

¹A^'

C_s

477

F₂H⁺

Fluorine, protonated

¹A^'

C_s

478

ClFH⁺

Chlorine fluoride, F-protonated

479

FClH⁺

Chlorine fluoride, Cl-protonated

480

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

481

CH₂Br

bromomethyl radical

482

CH₂F

fluoromethyl radical

²A

C_s

483

CH₂F⁺

fluoromethyl cation

484

CH₂Cl⁺

chloromethyl cation

485

CH₂Cl

chloromethyl radical

²A^'

C_s

486

CH₂Cl

chloromethyl radical

²B₁

C_2v

487

NH₂Cl

chloramine

¹A^'

C_s

488

CH₃F⁺

methyl fluoride cation

489

CH₃F

Methyl fluoride

¹A₁

C_3v

490

CH₃Cl

Methyl chloride

¹A₁

C_3v

491

CH₃Cl⁺

Methyl chloride cation

492

SiH₃F

monofluorosilane

¹A₁

C_3v

493

SiH₃Cl

chlorosilane

¹A₁

C₁

494

CH₃Br

methyl bromide

¹A₁

C_3v

495

GeH₃F

monofluorogermane

496

GeH₃Cl

monochlorogermane

497

SiH₃Br

bromosilane

¹A₁

C_3v

498

NH₃Cl⁺

protonated monochloroammonia

499

CH₃ClH⁺

methyl chloride, protonated

500

NH₄Cl

Ammonium chloride

501

LiNe⁺

Lithium Neon cation

502

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

503

Ar₂

Argon diatomic

¹S_g

D_∞h

504

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

505

Li₃

Lithium trimer

²B₂

C_2v

506

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

507

C₃

carbon trimer

¹Σ_g

D_∞h

508

C₃

carbon trimer

¹A₁

C_2v

509

SiC₂

Silicon dicarbide

510

C₃H₃

cyclopropenyl radical

²A^'

C_s

511

C₃H₄

cyclopropene

¹A₁

C_2v

512

CH₂CCH₂

allene

¹A₁

D_2d

513

CH₃CCH

propyne

¹A^'

C_3v

514

C₃H₅

Allyl radical

²A^"

C_s

515

C₃H₆

Cyclopropane

¹A₁^'

D_3h

516

CH₂CHCH₃

Propene

¹A^'

C_s

517

C₃H₇

n-Propyl radical

²A^"

C₁

518

C₃H₇⁺

cyclopropane, protonated

519

CH₃CHCH₃

Isopropyl radical

²A

C₂

520

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

521

C₃H₈

Propane

¹A₁

C_2v

522

Si₃H₈

trisilane

523

LiCN

lithium cyanide

¹Σ

C*V LiCN

524

LiCN

lithium cyanide

¹A^'

C_s

525

LiCN

lithium cyanide

¹Σ

C*V LiNC

526

NaCN

Sodium Cyanide

¹Σ

C_∞v

527

NaCN

Sodium Cyanide

¹A

C_s

528

NaCN

Sodium Cyanide

¹Σ

C_∞v

529

ZnCN

Zinc monocyanide

²Σ

C_∞v

530

ZnNC

Zinc isocyanide

²Σ

C_∞v

531

AlCN

Aluminum monocyanide

532

AlNC

Aluminum isocyanide

533

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

534

CNN

Diazocarbene

535

NCN

Cyanoimidogen

³Σ_g

D_∞h

536

NCN

Cyanoimidogen

¹Σ_g

D_∞h

537

N₃

azide radical

²Π_g

D_∞h

538

N₃⁺

azide cation

³Σ_g

D_∞h

539

N₃⁺

azide cation

³Σ

C_∞v

540

HCCN

cyanomethylene

³A^"

C_s

541

HCCN

cyanomethylene

³Σ

C_∞v

542

HCCN

cyanomethylene

543

HN₃

hydrogen azide

¹A^'

C_s

544

HN₃⁺

Hydrazoic acid cation

545

HNCNH

diiminomethane

¹A

C₂

546

NH₂CN

cyanamide

¹A₁

C_2v

547

HNNNH⁺

1,2-Triazadienium

548

NH₂NN⁺

hydrazoic acid, protonated

549

CH₃CN

Acetonitrile

¹A₁

C_3v

550

CH₃CN^-

acetonitrile anion

²E

C_3v

551

CH₃CN^-

acetonitrile anion

²A^'

C_s

552

CHNCH₂

2H-Azirine

553

CHNHCH

1H-Azirine

554

H₂CCNH

Ethenimine

555

H₂CNCH

methyleneaminomethylene

556

HCCNH₂

Ethynamine

557

HCNCH₂⁺

2H-Azirine cation

558

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

559

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

560

NH₂CNH⁺

cyanamide, cn protonated

561

NH₃CN⁺

cyanamide, amine protonated

562

CH₂CHNH

vinylazine

²A^"

CS cis

563

CH₂CHNH

vinylazine

²A^"

CS trans

564

CH₃CHNH

ethanimine

¹A^'

CS NH down

565

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

566

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

567

CH₃CH₂NH₂

Ethylamine

568

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

569

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

570

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

571

Li₂O

dilithium oxide

¹Σ_g

D_∞h

572

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

573

Li₂S

dilithium sulfide

¹A₁

C_2v

574

Na₂O

disodium monoxide

¹Σ_g

Linear

575

Na₂O

disodium monoxide

¹A₁

C_2v

576

Na₂S

Sodium sulfide

577

Na₂S

Sodium sulfide

578

LiO₂

Lithium dioxide

579

NaO₂

Sodium superoxide

580

CCO

Dicarbon monoxide

³Σ

C_∞v

581

CCO

Dicarbon monoxide

¹Π

C_∞v

582

NCO

isocyanato radical

²Π

C_∞v

583

N₂O

Nitrous oxide

¹Σ

C_∞v

584

N₂O^-

Nitrous oxide anion

²A^'

C_s

585

CO₂

Carbon dioxide

¹Σ_g

D_∞h

586

OCS

Carbonyl sulfide

¹Σ

C_∞v

587

CS₂

Carbon disulfide

¹Σ_g

D_∞h

588

TiO₂

Titanium dioxide

¹A₁

C_2v

589

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

590

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

591

OCSe

Carbonyl selenide

¹Σ

C_∞v

592

SCSe

Carbon sulfide selenide

593

CSe₂

Carbon diselenide

¹A₁

D_∞h

594

NO₂

Nitrogen dioxide

²A₁

C_2v

595

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

596

NSO

sulfinyl amidogen

597

SNO

Nitrogen oxide sulfide

598

O₃

Ozone

¹A₁

C_s

599

SO₂

Sulfur dioxide

¹A₁

C_2v

600

SSO

Disulfur monoxide

¹A^'

C_s

601

S₃

Sulfur trimer

¹A₁

C_2v

602

S₃

Sulfur trimer

603

S₃⁺

Sulfur trimer cation

²B₂

C_2v

604

SeO₂

Selenium dioxide

¹A₁

C_2v

605

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

606

HCCO

ketenyl radical

²Π

C_∞v

607

HCCO

ketenyl radical

²A^"

C_s

608

HCNO

fulminic acid

¹Σ

C_∞v

609

HCNO

fulminic acid

¹A^'

C_s

610

HNCS

Isothiocyanic acid

611

HSCN

thiocyanic acid

¹A^'

C_s

612

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

613

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

614

HOCO

Hydrocarboxyl radical

¹A^'

cis

615

HOCO

Hydrocarboxyl radical

¹A^'

trans

616

O₃H⁺

protonated ozone

¹A^'

C_s

617

O₃H⁺

protonated ozone

618

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

619

C₂H₂O

Oxirene

¹A₁

C_2v

620

CH₂CO

Ketene

¹A₁

C_2v

621

CH₂CS

Thioketene

622

Be(OH)₂

Beryllium hydroxide

623

Be(OH)₂

Beryllium hydroxide

624

NH₂NO

Nitrosamide

¹A

C₁

625

H₂COO

Dioxymethyl radical

²A^'

C_s

626

H₂COO⁺

dioxymethyl cation

²A^'

C_s

627

HCOOH

Formic acid

¹A^'

C_s

628

HCOOH

Formic acid

629

HSSSH

trisulfane

¹A^'

C_s

630

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

631

BH₃CO

Borane carbonyl

¹A₁

C_3v

632

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

633

CH₂COH⁺

ketene, protonated

634

CH₂NOH

formaldoxime

¹A^'

C_s

635

CH₃NO

nitrosomethane

¹A^'

C_s

636

CNOH₃

1,2-oxaziridine

¹A

C₁

637

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

638

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

639

CHSNH₂

thioformamide

640

NHCHSH

Methanimidothioic acid

641

C₂H₄O

Ethylene oxide

¹A₁

C_2v

642

C₂H₄O⁺

ethylene oxide cation

643

CH₃CHO

Acetaldehyde

¹A^'

C_s

644

CH₃CHO⁺

acetaldehyde cation

645

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

646

C₂H₄S

Thiirane

¹A₁

C_2v

647

CH₂CHSH

Ethenethiol

648

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

649

NH₂CHOH⁺

Formamide, O-protonated

650

CH₃SSH

Hydrogen methyl disulfide

651

HSCH₂SH

Methanedithiol

652

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

653

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

654

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

655

NH₂CH₂OH

aminomethanol

656

CH₃CH₂OH

Ethanol

¹A^'

C_s

657

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

658

CH₃CH₂SH

ethanethiol

¹A^'

C_s

659

CH₃CH₂SH

ethanethiol

¹A

C₁

660

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

661

CH₃SCH₃⁺

dimethyl sulfide cation

662

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

663

CuF₂

Copper difluoride

²Π_g

D_∞h

664

CNF

iso cyanogen fluoride

¹Σ

C_∞v

665

BrCN

Cyanogen bromide

¹Σ

C_∞v

666

FBO

Boron monofluoride monoxide

667

BeBr₂

Beryllium bromide

668

CaBr₂

Calcium dibromide

669

FCO

Carbonyl fluoride

²A^'

C_s

670

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

671

ClCO

carbonyl monochloride

²A^'

C_s

672

BF₂

Boron difluoride radical

²A₁

C_2v

673

FNO

Nitrosyl fluoride

¹A^'

C_s

674

ClNO

Nitrosyl chloride

¹A^'

C_s

675

FNS

Thionitrosyl fluoride

¹A^'

C_s

676

FSN

Thiazyl fluoride

¹A^'

C_s

677

OPCl

Phosphorus oxychloride

678

CF₂

Difluoromethylene

¹A₁

D_∞h

679

CFCl

chlorofluoromethylene

¹A^'

C_s

680

SiF₂

Silicon difluoride

¹A₁

C_2v

681

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

682

GeCl₂

Germanium dichloride

¹A₁

C_2v

683

CBr₂

dibromomethylene

¹A₁

C_2v

684

CBr₂

dibromomethylene

³B₁

C_2v

685

FOO⁺

Fluorine dioxide cation

686

OClO

Chlorine dioxide

²B₁

D_∞h

687

OClO^-

Chlorine dioxide anion

¹A^'

C_s

688

ClSO

Sulfur chloride oxide

²A^"

C_s

689

BrOO

Bromine dioxide

690

OBrO

Bromine dioxide radical

²B₁

C_2v

691

PF₂

Phosphorus difluoride

692

PF₂⁺

Phosphorus difluoride cation

693

FClO

chlorosyl fluoride

¹A^'

C_s

694

ClOF

Chlorine hypofluorite

¹A^'

C_s

695

SF₂

sulfur difluoride

¹A₁

C_2v

696

SCl₂

Sulfur dichloride

¹A₁

C_2v

697

SeF₂

Selenium difluoride

698

SeCl₂

Selenium Dichloride

699

SBr₂

Sulfur dibromide

700

SeBr₂

Selenium dibromide

701

Br₃^-

tribromide anion

702

SFCl

Sulfur chloride fluoride

703

HCCF

Fluoroacetylene

¹Σ

C_∞v

704

HCCCl

Chloroacetylene

¹Σ

C_∞v

705

HCCBr

bromoacetylene

¹Σ

C_∞v

706

HFCO⁺

formyl fluoride cation

²A^'

C_s

707

CHCl₂

dichloromethyl radical

²B₁

C_2v

708

CHCl₂

dichloromethyl radical

²A^'

C_s

709

CHF₂

difluoromethyl radical

²A

C_s

710

CHF₂⁺

difluoromethyl cation

711

CHFCl

Chlorofluoromethyl radical

712

CHFCl⁺

Chlorofluoromethyl cation

713

CHCl₂⁺

dichloromethyl cation

714

CHBr₂

dibromomethyl radical

715

NHF₂

difluoramine

716

NHCl₂

dichloroamine

717

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

718

SiH₂F₂

difluorosilane

719

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

720

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

721

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

722

CH₂Br₂

dibromomethane

¹A₁

C_2v

723

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

724

CH₃MgBr

Methyl Magnesium Bromide

725

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

726

CH₂FOH

fluoromethanol

727

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

728

CHClCH₃

1-chloroethyl radical

²A

C₁

729

C₂H₅Br

Ethyl bromide

¹A^'

C_s

730

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

731

C₄

Carbon tetramer

³Σ_g

D_∞h

732

C₄

Carbon tetramer

733

C₄H₂

Diacetylene

¹Σ_g

D_∞h

734

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

735

C₄H₄

Tetrahedrane

736

C₄H₆

1-Methylcyclopropene

¹A

C₁

737

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

738

C₄H₈

methylcyclopropane

¹A^'

C_s

739

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

740

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

741

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

742

Li₃N

trilithium nitride

¹A^'

D_3h

743

Li₃N

trilithium nitride

¹A₁

C_3v

744

C₂N₂

Cyanogen

¹Σ_g

D_∞h

745

As₄

Arsenic tetramer

¹A₁

T_d

746

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

747

H₂CNCN

cyanamide, methylene

748

HNCCNH

Ethenediimine

749

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

750

CH₃N₃

methyl azide

¹A^'

C_s

751

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

752

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

753

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

754

C₂H₅CN

ethyl cyanide

¹A^'

C_s

755

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

756

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

757

H₂NCHCHNH₂

diaminoethylene

758

CH₇N₃

triaminomethane

759

C₄H₈

cyclobutane

¹A₁

D_2d

760

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

761

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

762

N(SiH₃)₃

trisilylamine

763

(CH₃)₃NH⁺

protonated trimethyl amine

764

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

765

C₃O

Tricarbon monoxide

¹Σ

C_∞v

766

ONNO

NO dimer

¹A_g

trans C2H

767

ONNO

NO dimer

¹A₁

cis C2V

768

S₂N₂

Disulfur dinitride

¹A_G

D_2h

769

CO₃

Carbon trioxide

¹A₁

C_2v

770

CS₃^--

Carbonotrithioate

771

NO₃^-

nitrate anion

¹A₁^'

D_3h

772

SO₃

Sulfur trioxide

¹A₁^'

D_3h

773

SO₃^--

Sulfate dianion

774

S₄

Sulfur tetramer

775

S₄

Sulfur tetramer

776

S₄

Sulfur tetramer

777

HNO₃

Nitric acid

¹A^'

C_s

778

NH₂NO₂

nitramide

¹A^'

C_s

779

C₃H₂O

Propadienal

780

C₃H₂O

Propadienal

781

C₂H₂O₂

Ethanedial

¹A_g

C_2h

782

H₂SO₃

Sulfurous acid

¹A^'

C_s

783

C₂H₃NO

Nitrosoethylene

784

CH₃NCO

methylisocyante

785

HOCH₂CN

cyanomethanol

786

CH₃NO₂

Methane, nitro-

¹A^'

C_s

787

NH₂COOH

Carbamic acid

¹A^'

C_s

788

NH₂COOH

Carbamic acid

¹A

C₁

789

H₃AlO₃

Aluminum hydroxide

790

CH₂CHCHO

Acrolein

¹A^'

C_s

791

CH₂CHCHO

Acrolein

792

NH₂CONH₂

Urea

¹A

C₂

793

NH₂CONH₂

Urea

¹A^'

C_s

794

NH₂CONH₂

Urea

¹A₁

C_2v

795

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

796

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

797

CH₃COCH₂

Acetonyl radical

²A^"

C_s

798

CH₂C(OH)NH₂

1-amino vinyl alchohol

799

CH₃C(OH)=NH

Ethaninidic acid

800

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

801

HCONHCH₃

N-methylformamide

¹A^'

CS cis

802

HCONHCH₃

N-methylformamide

¹A^'

CS trans

803

CH₃CSNH₂

Ethanethioamide

804

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

805

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

806

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

807

C₃H₅OH

Cyclopropanol

¹A

C₁

808

C₃H₆O

2-Propen-1-ol

¹A

C₁

809

C₃H₆O

Acetone enol

¹A^'

C_s

810

C₃H₆O

Oxetane

¹A₁

C_2v

811

C₃H₆O

Oxetane

¹A^'

C_s

812

CH₃CH₂CHO

Propanal

¹A^'

C_s

813

CH₃COCH₃

Acetone

¹A₁

C_2v

814

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

815

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

816

C₃H₇OH

1-Propanol

817

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

818

Li₂F₂

Lithium fluoride dimer

819

FNO₂

Nitryl fluoride

¹A₁

C_2v

820

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

821

ClONO

chlorine nitrite

¹A^'

CS cis

822

CF₂O

Carbonic difluoride

¹A₁

C_2v

823

CF₂O⁺

Carbonic difluoride cation

824

BF₃⁺

boron trifluoride cation

²B₂

C_2v

825

BF₃⁺

boron trifluoride cation

826

BClF₂

Chlorodifluoroborane

827

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

828

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

829

BCl₃⁺

Boron Trichloride cation

830

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

831

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

832

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

833

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

834

CF₂Cl

difluorochloromethyl radical

835

SiF₃

Silicon trifluoride radical

²A₁

C_3v

836

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

837

CFCl₂

dichlorofluoromethyl radical

838

CBr₃

tribromomethyl radical

839

ClO₂F

Chloryl fluoride

¹A^'

C_s

840

ClOOCl

Dichlorine dioxide

¹A

C₂

841

SSCl₂

Thiothionyl chloride

842

NF₃

Nitrogen trifluoride

¹A₁

C_3v

843

NCl₃

nitrogen trichloride

¹A₁

C_3v

844

AsCl₃

Arsenous trichloride

¹A₁

C_3v

845

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

846

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

847

ClF₃

Chlorine trifluoride

¹A₁

C_2v

848

HClO₃

Chloric Acid

¹A^'

C_s

849

HClO₃

Chloric Acid

¹A

C₁

850

CHF₃

Methane, trifluoro-

¹A₁

C_3v

851

SiHF₃

trifluorosilane

852

CHCl₃

Chloroform

¹A₁

C_3v

853

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

854

CHFClBr

fluorochlorobromomethane

¹A

C₁

855

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

856

CHBr₂F

dibromofluoromethane

857

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

858

AsF₃H⁺

Arsenic trifluoride, protonated

859

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

860

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

861

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

862

CHBrCHBr

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

863

CHBrCHBr

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

864

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

865

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

866

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

867

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

868

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

869

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

870

CH₂BrCH₂Cl

1-bromo-2-chloroethane

871

CH₂BrCH₂Cl

1-bromo-2-chloroethane

872

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

873

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

874

CH₂CHCH₂F

Allyl Fluoride

875

CH₂CHCH₂F

Allyl Fluoride

876

CH₃CHCHF

trans-1-Fluoro-1-propene

877

CH₂FCH₂OH

2-fluoroethanol

878

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

879

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

880

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

881

CH₂FCH₂CH₃

1-Fluoropropane

882

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

883

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

884

B₅H₉

pentaborane9

885

C₅H₄

pentatetraene

886

C₅H₆

Propellane

¹A₁

D_3h

887

C₅H₈

Bicyclo[1.1.1]pentane

888

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

889

CH₂N₄

1H-Tetrazole

¹A^'

C_s

890

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

891

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

892

C₄H₄N

pyrrolide radical

²A₂

C_2v

893

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

894

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

895

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

896

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

897

C₄H₅N

Pyrrole

¹A₁

C_2v

898

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

899

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

900

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

901

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

902

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

903

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

904

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

905

B₂O₃

diboron trioxide

906

B₂O₃

diboron trioxide

907

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

908

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

909

ONONO

Nitrosyl nitrite

¹A₁

C_2v

910

CHOOCHO

diformyl ether

911

C₃H₃NO

Isoxazole

¹A^'

C_s

912

C₃H₃NO

Oxazole

¹A^'

C_s

913

C₃H₃NS

Thiazole

914

C₄H₄O

Furan

¹A₁

C₂

915

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

916

C₄H₄Se

selenophene

917

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

918

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

919

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

920

CH₂CHSCHCH₂

Divinyl sulfide

921

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

922

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

923

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

924

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

925

C₄H₁₀O

Methyl propyl ether

¹A

C₁

926

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

927

C₄H₉SH

1-Butanethiol

928

BrONO₂

Bromine nitrate

¹A^'

C_s

929

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

930

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

931

TiF₄

Titanium tetrafluoride

¹A₁

T_d

932

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

933

GeF₄

Germanium tetrafluoride

¹A₁

T_d

934

CCl₄

Carbon tetrachloride

¹A₁

T_d

935

CBrCl₂F

bromodichlorofluoromethane

936

CBr₂ClF

dibromochlorofluoromethane

937

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

938

CFBr₃

fluorotribromomethane

¹A₁

C_3v

939

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

940

CBr₄

Carbon tetrabromide

¹A₁

T_d

941

SiBr₄

Silicon tetrabromide

¹A₁

T_d

942

GeBr₄

Germanium tetrabromide

943

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

944

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

945

SeF₄

Selenium tetrafluoride

946

SCl₄

Sulfur tetrachloride

947

CH₂ClCCCl

1,3-dichloropropyne

948

CHCl₂CCH

3,3-dichloropropyne

949

CHCl₂CHO

dichloroacetaldehyde

950

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

951

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

952

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

953

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

954

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

955

CH₂FCH₂CH₂F

1,3-difluoropropane

956

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

957

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

958

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

959

C₂H₂N₂O

Furazan

960

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

961

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

962

C₆H₂

hexatriyne

¹Σ_g

D_∞h

963

C₆H₆

Prismane

964

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

965

C₆H₆

Benzene

¹A_1g

D_6h

966

C₆H₆

Benzvalene

¹A₁

C_2v

967

C₆H₆

Dewar Benzene

968

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

969

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

970

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

971

C₆H₈

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

¹A^'

C_2h

972

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

973

C₆H₁₀

3-Hexyne

¹A₁

C_2v

974

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

975

C₆H₁₂

hex-1-ene

¹A^'

C_s

976

N₃P₃

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

977

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

978

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

979

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

980

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

981

C₃H₂O₃

vinylene carbonate

982

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

983

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

984

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

985

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

986

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

987

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

988

C₅H₆O

2H-Pyran

989

C₅H₆O

Pentadienal

990

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

991

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

992

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

993

C₅H₈O

Cyclopentanone

¹A

C₂

994

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

995

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

996

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

997

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

998

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

999

C₄F₂

difluorobutadiyne

1000

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1001

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1002

C₂ClF₃

Ethene, chlorotrifluoro-

1003

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1004

CFClCClF

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

¹A_G

C_2h

1005

CFClCFCl

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

¹A₁

C_2v

1006

C₂Br₄

tetrabromoethene

1007

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1008

SiF₅^-

silicon pentafluoride anion

1009

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1010

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1011

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1012

CHFClCHClF

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

¹A_G

C_i

1013

CHFClCHFCl

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

¹A

C₂

1014

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1015

CHCl₂CHCl₂

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

1016

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1017

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1018

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1019

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1020

C₄H₈O₂

Butanoic acid

¹A

C₁

1021

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1022

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1023

CH(CN)₃

tricyanomethane

1024

HN=C=C(CN)₂

Dicyanoketenimine

1025

C₅H₄O₂

furfural

¹A^'

OCCO cis

1026

C₅H₄O₂

furfural

¹A^'

OCCO trans

1027

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1028

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1029

C₅H₈O₂

Acetylacetone

¹A

C₂

1030

C₇H₁₀

Norbornene

1031

C₆H₁₂O

Oxepane

1032

F₂CCCF₂

tetrafluoroallene

1033

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1034

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1035

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1036

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1037

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1038

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1039

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1040

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1041

C₈H₈

cubane

¹A_1G

O_h

1042

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1043

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1044

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1045

S₄N₄

Tetrasulfur tetranitride

1046

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1047

C₅H₉NO₂

Proline

¹A

C₁

1048

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1049

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1050

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1051

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1052

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1053

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1054

C₆H₄Cl₂

1,4-dichlorobenzene

1055

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1056

C₉H₂₀

Nonane

¹A₁

C_2v

1057

C(CN)₄

tetracyanomethane

¹A₁

T_d

1058

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1059

C₃F₆

hexafluoropropene

1060

C₈H₁₈O

1-Octanol

1061

C₁₀H₈

Azulene

¹A₁

C_2v

1062

C₁₀H₈

naphthalene

¹A_g

D_2h

1063

C₁₀H₁₀

bullvalene

1064

C₁₀H₂₂

Decane

¹A_G

C_2h

1065

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1066

C₁₂H₈

biphenylene

¹A_g

D_2h

1067

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1068

S₂F₁₀

disulphur decafluoride

1069

C₁₃H₁₀

Fluorene

1070

C₁₄H₁₄

Bibenzyl

¹A

C₂

1071

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1072

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1073

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1074

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	ZnH	Zinc monohydride	znh
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 anion	bh2-
57	BH₂⁺	Boron dihydride cation	bh2+
58	AlH₂	aluminum dihydride	alh2
59	AlH₂^-	aluminum dihydride anion	alh2-
60	AlH₂⁺	aluminum dihydride cation	alh2+
61	BH₃^-	boron trihydride anion	bh3-
62	AlH₃⁺	aluminum trihydride cation	alh3+
63	AlH₄^-	Aluminum tetrahydride anion	alh4-
64	C^-	Carbon atom anion	c-
65	C⁺	Carbon atom cation	c+
66	Si	Silicon atom	si
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 anion	sih2-
77	SiH₂⁺	silicon dihydride cation	sih2+
78	GeH₂^-	germylene anion	geh2-
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	AsH⁺	Arsenic monohydride cation	ash+
98	SbH	Antimony monohydride	sbh
99	ND₂	Amidogen-d2	nd2
100	NH₂^-	amino anion	nh2-
101	PH₂	Phosphino radical	ph2
102	PH₂^-	Phosphino anion	ph2-
103	PH₂⁺	Phosphino cation	ph2+
104	AsH₂	Arsenic dihydride	ash2
105	AsH₂⁺	Arsenic dihydride cation	ash2+
106	ND₃	Ammonia-d3	nd3
107	SbH₃	Stibine	sbh3
108	O^-	Oxygen atom anion	o-
109	O⁺	Oxygen atom cation	o+
110	Cr	Chromium atom	cr
111	Te	Tellurium atom	te
112	Te⁺	Tellurium atom cation	te+
113	DO	Hydroxyl-d	od
114	DS	Mercapto-d	ds
115	TeH	Telluryl radical	teh
116	D₂O	Deuterium oxide	d2o
117	D₂S	Hydrogen sulfide-d2	d2s
118	H₂Te	Hydrogen Telluride	h2te
119	Mn	Manganese atom	mn
120	I	Iodine atom	iodine
121	I^-	Iodine atom anion	iodine-
122	I⁺	Iodine atom cation	iodine+
123	DF	Hydrofluoric acid-d	df
124	DCl	Hydrochloric acid-d	dcl
125	HI	Hydrogen iodide	hi
126	HI⁺	Hydrogen iodide cation	hi+
127	H₂F⁺	dihydrogen fluoride cation	h2f+
128	H₂I⁺	Iodonium	h2i+
129	Ne^-	Neon atom anion	ne-
130	Ne⁺	Neon atom cation	ne+
131	Ar	Argon atom	ar
132	Ar^-	Argon atom anion	ar-
133	Ar⁺	Argon atom cation	ar+
134	Fe	Iron atom	fe
135	Xe	Xenon atom	xe
136	NeH⁺	neon hydrogen cation	neh+
137	XeH⁺	Xenon, protonated	xeh+
138	Co	Cobalt atom	cobalt
139	Ni	Nickel atom	ni
140	Li₂	Lithium diatomic	li2
141	Li₂^-	lithium diatomic anion	li2-
142	NaLi^-	lithium sodium anion	lina-
143	NaLi⁺	lithium sodium cation	lina+
144	LiK	Lithium Potassium	lik
145	NaK	Sodium Potassium	nak
146	NaK⁺	Sodium Potassium diatomic cation	nak+
147	K₂	Potassium diatomic	k2
148	Cu₂	Copper diatomic	cu2
149	LiBe	Lithium Beryllium	libe
150	LiMg	Lithium magnesium	limg
151	NaBe	Sodium Beryllium	nabe
152	NaMg	Sodium Magnesium	namg
153	Be₂^-	Beryllium diatomic anion	be2-
154	Be₂⁺	Beryllium diatomic cation	be2+
155	Mg₂^-	magnesium diatomic anion	mg2-
156	Mg₂⁺	magnesium diatomic cation	mg2+
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	Al₂H₆	dialane	al2h6
163	LiC	Lithium Carbide	lic
164	BC	boron monocarbide	bc
165	BC^-	boron monocarbide anion	bc-
166	BC⁺	boron monocarbide cation	bc+
167	C₂^-	carbon diatomic anion	c2-
168	SiC^-	silicon monocarbide anion	sic-
169	SiC⁺	silicon monocarbide cation	sic+
170	Si₂	Silicon diatomic	si2
171	Si₂^-	silcon diatomic anion	si2-
172	Si₂⁺	silcon diatomic cation	si2+
173	Ge₂	Germanium diatomic	ge2
174	C₂H⁺	Ethynyl cation	c2h+
175	ZnCH₂	Zinc methylene	znch2
176	CCH₂	vinylidene	vinylidene
177	CuCH₃	monomethyl copper	cuch3
178	ZnCH₃	Zinc monomethyl	znch3
179	CH₃CH	methylmethylene	ch3ch
180	CH₂SiH₂	silaethylene	ch2sih2
181	C₂H₅^-	Ethyl anion	c2h5-
182	C₂H₅⁺	Ethyl cation	c2h5+
183	C₂H₆⁺	ethane cation	c2h6+
184	CH₃SiH₃	methyl silane	ch3sih3
185	GeH₃CH₃	methyl germane	geh3ch3
186	C₂H₇⁺	Ethane, protonated	c2h7+
187	LiN⁺	Lithium Nitride cation	lin+
188	BeN	Beryllium mononitride	ben
189	BeN^-	Beryllium mononitride anion	ben-
190	BN^-	boron nitride anion	bn-
191	AlN^-	aluminum mononitride anion	aln-
192	AlN⁺	aluminum mononitride cation	aln+
193	GaN	Gallium mononitride	gan
194	BN⁺	boron nitride cation	bn+
195	AlN	Aluminum nitride	aln
196	CN⁺	Cyano cation	cn+
197	CP	Carbon monophosphide	cp
198	CP^-	carbon monophosphide anion	cp-
199	CP⁺	carbon monophosphide cation	cp+
200	SiN	Silicon nitride	sin
201	SiN^-	silicon mononitride anion	sin-
202	SiN⁺	silicon mononitride cation	sin+
203	SiP^-	Silicon monophosphide anion	sip-
204	SiP⁺	Silicon monophosphide cation	sip+
205	TiN	Titanium mononitride	tin
206	PN^-	phosphorus nitride anion	pn-
207	PN⁺	phosphorus nitride cation	pn+
208	P₂^-	phosphorus diatomic anion	p2-
209	P₂⁺	phosphorus diatomic cation	p2+
210	AsN	Arsenic mononitride	asn
211	AsP	Arsenic monophosphide	asp
212	SbN	Antimony nitride	sbn
213	As₂	Arsenic diatomic	as2
214	HNB	hydrogen nitrogen boron	hnb
215	HNC	hydrogen isocyanide	hnc
216	HCN^-	Hydrogen cyanide anion	hcn-
217	HCP	Phosphaethyne	hcp
218	NNH	Dinitrogen monohydride	nnh
219	HPO	Hydrogen phosphorus oxide	hpo
220	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
221	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
222	H₂CN⁺	hydrocyanonium cation	h2cn+
223	HCNH	methyleneazane	hcnh
224	HCNH⁺	N-protonated HCN	hcnh+
225	CH₂PH	Phosphaethene	ch3p
226	P₂H₄	Diphosphine	p2h4
227	CH₃PH₂	Methyl phosphine	ch3ph2
228	CH₃NH₃⁺	protonated methylamine	ch3nh3+
229	LiO^-	lithium oxide anion	lio-
230	LiO⁺	lithium oxide cation	lio+
231	NaO^-	sodium oxide anion	nao-
232	NaO⁺	sodium oxide cation	nao+
233	KO	Potassium monoxide	ko
234	KO⁺	Potassium monoxide cation	ko+
235	CuO	Copper Monoxide	cuo
236	BeO^-	Beryllium monoxide anion	beo-
237	BeO⁺	Beryllium monoxide cation	beo+
238	BeS	beryllium sulfide	bes
239	MgO	magnesium oxide	mgo
240	MgO^-	magnesium oxide anion	mgo-
241	MgO⁺	magnesium oxide cation	mgo+
242	MgS	magnesium sulfide	mgs
243	MgS^-	magnesium sulfide anion	mgs-
244	MgS⁺	magnesium sulfide cation	mgs+
245	ZnO	zinc monoxide	zno
246	ZnS	Zinc sulfide	zns
247	BeS^-	Beryllium monosulfide anion	bes-
248	BeS⁺	Beryllium monosulfide cation	bes+
249	BO^-	boron monoxide anion	bo-
250	AlO	Aluminum monoxide	alo
251	AlO^-	Aluminum monoxide anion	alo-
252	AlO⁺	aluminum monoxide cation	alo+
253	BS	boron sulfide	bs
254	BS^-	boron monosulfide anion	bs-
255	BS⁺	boron monosulfide cation	bs+
256	AlS	Aluminum sulfide	als
257	AlS^-	aluminum monosulfide anion	als-
258	AlS⁺	aluminum monosulfide cation	als+
259	BO⁺	boron monoxide cation	bo+
260	CS	carbon monosulfide	cs
261	CS^-	carbon monosulfide anion	cs-
262	CS⁺	carbon monosulfide cation	cs+
263	SiO^-	silicon monoxide anion	sio-
264	SiO⁺	silicon monoxide cation	sio+
265	SiS^-	silicon monosulfide anion	sis-
266	SiS⁺	silicon monosulfide cation	sis+
267	CSe^-	Carbon monoselenide anion	cse-
268	CSe⁺	Carbon monoselenide cation	cse+
269	NS^-	nitrogen sulfide anion	ns-
270	NS⁺	nitrogen sulfide cation	ns+
271	PO^-	phosphorus monoxide anion	po-
272	PO⁺	phosphorus monoxide cation	po+
273	PS^-	phosphorus monosulfide anion	ps-
274	PS⁺	phosphorus monosulfide cation	ps+
275	AsO	Arsenic monoxide	aso
276	SO^-	sulfur monoxide anion	so-
277	S₂^-	sulfur diatomic anion	s2-
278	S₂⁺	sulfur diatomic cation	s2+
279	SeO^-	selenium monoxide anion	seo-
280	SeO⁺	selenium monoxide cation	seo+
281	SeS	Selenium monosulfide	ses
282	SeS^-	selenium monosulfide anion	ses-
283	SeS⁺	selenium monosulfide cation	ses+
284	TeO	Tellurium monoxide	teo
285	Se₂^-	selenium diatomic anion	se2-
286	Se₂⁺	selenium diatomic cation	se2+
287	Te₂	Tellurium diatomic	te2
288	NaOH	sodium hydroxide	naoh
289	KOH	Potassium hydroxide	koh
290	MgOH	magnesium hydroxide	mgoh
291	CaOH	Calcium monohydroxide	caoh
292	HCS	Thioformyl radical	hcs
293	HCS^-	Thioformyl anion	hcs-
294	HCS⁺	Thioformyl cation	hcs+
295	HNO^-	Nitrosyl hydride anion	hno-
296	HNS	Sulfur imide	hns
297	HNS^-	Sulfur imide anion	hns-
298	HO₂^-	Hydroperoxy anion	ho2-
299	HS₂	Thiosulfeno radical	hs2
300	HOCH	hydroxycarbene	hoch
301	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
302	CH₃O	Methoxy radical	ch3o
303	CH₃S	thiomethoxy	ch3s
304	NH₃O	Ammonia Oxide	nh3o
305	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
306	CH₃SeH	Methane selenol	ch3seh
307	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
308	H₂ONH₃	Water Ammonia Dimer	h2onh3
309	LiCl^-	lithium chloride anion	licl-
310	LiCl⁺	lithium chloride cation	licl+
311	NaF^-	sodium fluoride anion	naf-
312	KF	Potassium Fluoride	kf
313	NaCl^-	sodium chloride anion	nacl-
314	NaCl⁺	sodium chloride cation	nacl+
315	KCl	Potassium Chloride	kcl
316	CuF	Copper monofluoride	cuf
317	LiBr^-	lithium bromide anion	libr-
318	LiBr⁺	lithium bromide cation	libr+
319	CuCl	Copper monochloride	cucl
320	NaBr	Sodium Bromide	nabr
321	NaBr^-	sodium bromide anion	nabr-
322	NaBr⁺	sodium bromide cation	nabr+
323	KBr	Potassium Bromide	kbr
324	LiI	Lithium Iodide	lii
325	NaI	Sodium Iodide	nai
326	KI	Potassium Iodide	ki
327	LiF^-	lithium fluoride anion	lif-
328	BeF	Beryllium monofluoride	bef
329	BeF^-	Beryllium monofluoride anion	bef-
330	BeF⁺	Beryllium monofluoride cation	bef+
331	BeCl	beryllium monochloride	becl
332	MgF	Magnesium monofluoride	mgf
333	MgF^-	magnesium fluoride anion	mgf-
334	CaF	Calcium monofluoride	caf
335	MgCl	magnesium monochloride	mgcl
336	MgCl^-	magnesium monochloride anion	mgcl-
337	MgCl⁺	magnesium monochloride cation	mgcl+
338	CaCl	calcium monochloride	cacl
339	ZnF^-	Zinc monofluoride anion	znf-
340	ZnF⁺	Zinc monofluoride cation	znf+
341	ZnCl	Zinc monochloride	zncl
342	BeCl^-	beryllium monochloride anion	becl-
343	BeCl⁺	beryllium monochloride cation	becl+
344	BF^-	Boron monofluoride anion	bf-
345	BF⁺	Boron monofluoride cation	bf+
346	AlF^-	Aluminum monofluoride anion	alf-
347	AlF⁺	Aluminum monofluoride cation	alf+
348	BCl	boron monochloride	bcl
349	BCl^-	boron monochloride anion	bcl-
350	BCl⁺	boron monochloride cation	bcl+
351	AlCl^-	aluminum monochloride anion	alcl-
352	AlCl⁺	aluminum monochloride cation	alcl+
353	BBr	Boron monobromide	bbr
354	AlI	Aluminum monoiodide	ali
355	CF^-	carbon monofluoride anion	cf-
356	CF⁺	carbon monofluoride cation	cf+
357	CCl	carbon monochloride	ccl
358	CCl^-	carbon monochloride anion	ccl-
359	CCl⁺	carbon monochloride cation	ccl+
360	SiF^-	silicon monofluoride anion	sif-
361	SiCl^-	silicon monochloride anion	sicl-
362	SiCl⁺	silicon monochloride cation	sicl+
363	NF	nitrogen fluoride	nf
364	NF^-	nitrogen monofluorine anion	nf-
365	NF⁺	nitrogen monofluoirde cation	nf+
366	NCl^-	nitrogen monochloride anion	ncl-
367	NCl⁺	nitrogen monochloride cation	ncl+
368	PF	phosphorus monofluoride	pf
369	PF^-	phosphorus monofluoride anion	pf-
370	PF⁺	phosphorus monofluoride cation	pf+
371	PCl	phosphorus chloride	pcl
372	PCl^-	phosphorus monochloride anion	pcl-
373	PCl⁺	phosphorus monochloride cation	pcl+
374	NBr	nitrogen monobromide	nbr
375	SbF	Antimony monofluoride	sbf
376	SbCl	Antimony monochloride	sbcl
377	FO^-	flourine oxide anion	fo-
378	FO⁺	fluorine monoxide cation	fo+
379	ClO^-	chlorine monoxide anion	clo-
380	SF^-	sulfur monofluoride anion	sf-
381	SCl^-	sulfur monochloride anion	scl-
382	BrO^-	Bromine monoxide anion	bro-
383	IO	Iodine monoxide	io
384	ClF^-	clorine monofluoride anion	clf-
385	BrF^-	bromine fluoride anion	brf-
386	BrF⁺	bromine fluoride cation	brf+
387	BrCl^-	bromine chloride anion	brcl-
388	BrCl⁺	bromine chloride cation	brcl+
389	IF	Iodine monofluoride	if
390	ICl	Iodine monochloride	icl
391	IBr	Iodine monobromide	ibr
392	I₂	Iodine diatomic	i2
393	I₂⁺	Iodine diatomic cation	i2+
394	HCCl	Chloromethylene	hccl
395	CHBr	bromomethylene	chbr
396	DOCl	Hypochlorous acid-d	docl
397	HOBr⁺	Hypobromous acid cation	hobr+
398	HOI	Hypoiodous acid	hoi
399	FHF	Hydrogen difluoride	fhf
400	FHF^-	Hydrogen difluoride anion	fhf-
401	NH₂F	monofluoroamine	nh2f
402	H₂F₂	Hydrogen fluoride dimer	h2f2
403	CD₃F	methylfluoride-d3	cd3f
404	CD₃Cl	methyl chloride d3	cd3cl
405	CH₃I	methyl iodide	ch3i
406	SiH₃I	Silyl Iodide	sih3i
407	Ne₂	Neon diatomic	ne2
408	C₃⁺	carbon trimer cation	c3+
409	C₃H₃	Propargyl radical	propargyl
410	C₃H₃^-	Propargyl anion	c3h3-
411	C₃H₃⁺	cyclopropenyl cation	cpr+
412	C₃H₃⁺	Propargyl cation	c3h3+
413	C₃H₅⁺	Allyl cation	allyl+
414	CH₃CHCH	1-propenyl radical	ch3chch
415	Zn(CH₃)₂	dimethyl zinc	dmz
416	SiH₂(CH₃)₂	dimethylsilane	dms
417	KCN	Potassium cyanide	kcn
418	CuCN	Copper cyanide	cucn
419	N₃^-	azide anion	n3-
420	HCNN	diazomethyl radical	hcnn
421	CH₂N₂	diazirine	ch2n2
422	CH₂NN	diazomethane	ch2nn
423	CH₃CN⁺	Acetonitrile cation	ch3cn+
424	CH₃NC	methyl isocyanide	ch3nc
425	CH₃CHN	methylmethaniminyl radical	ch3chn
426	NHCHNH₂	aminomethanimine	cn2h4
427	C₂H₅N	Aziridine	c2h5n
428	CH₂CHNH₂	aminoethene	aminoethene
429	CH₂NCH₃	N-methylmethanimine	nmm
430	NH₂BHNH₂	diaminoborane	nh2bhnh2
431	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
432	CH₃NHCH₃	Dimethylamine	ch3nhch3
433	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
434	Li₂O⁺	dilithium oxide cation	li2o+
435	CNO^-	fulminate	cno-
436	NCO^-	cyanate	nco-
437	SCN	thiocyanato radical	scn
438	SCN^-	thiocyanide anion	scn-
439	BO₂	Boron dioxide	bo2
440	BO₂^-	Boron dioxide anion	bo2-
441	BO₂⁺	Boron dioxide cation	bo2+
442	N₂O⁺	Nitrous oxide cation	n2o+
443	NNS	Nitrogen sulfide	nns
444	PPO	Phosphorus oxide phosphide	ppo
445	CO₂^-	Carbon dioxide anion	co2-
446	CO₂⁺	Carbon dioxide cation	co2+
447	OCS⁺	Carbonyl sulfide cation	cos+
448	SiO₂	silicon dioxide	sio2
449	CS₂^-	Carbon disulfide anion	cs2-
450	CS₂⁺	Carbon disulfide cation	cs2+
451	GeS₂	Germanium disulfide	ges2
452	SCTe	Carbon sulfide Telluride	scte
453	NO₂^-	Nitrogen dioxide anion	no2-
454	PO₂	Phosphorus dioxide	po2
455	PO₂^-	Phosphorus dioxide anion	po2-
456	PO₂⁺	Phosphorus dioxide cation	po2+
457	AsO₂	Aresenic dioxide	aso2
458	O₃^-	Ozone anion	o3-
459	O₃⁺	Ozone cation	o3+
460	SO₂^-	Sulfur dioxide anion	so2-
461	SO₂⁺	Sulfur dioxide cation	so2+
462	S₃^-	Sulfur trimer anion	s3-
463	TeO₂	Tellurium Dioxide	teo2
464	CS₂H⁺	Carbon disulfide, protonated	cs2h+
465	HNCO	Isocyanic acid	hnco
466	HOCN	cyanic acid	hocn
467	HCO₂^-	formate anion	hco2-
468	HNNO	nitrosoazane	hnno
469	HCOO	formate neutral radical	hcoo
470	HOCO⁺	Hydrocarboxyl cation	hoco+
471	HNO₂	Nitrous acid	hno2
472	HNO₂⁺	nitrous acid cation	hno2+
473	CH₂CO⁺	Ketene cation	ch2co+
474	HCCOH	ethynol	hccoh
475	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
476	CH₂O₂	Dioxirane	diox
477	H₂O₃	Hydrogen trioxide	h2o3
478	NaOCH₃	Sodium methoxide	naoch3
479	CH₂CHO	Vinyloxy radical	ch2cho
480	CH₃CO	Acetyl radical	ch3co
481	CH₃CO^-	Acetyl anion	ch3co-
482	CH₃CO⁺	acetyl cation	ch3co+
483	CHONH₂	formamide	formamide
484	CH₂OOH	CH2OOH radical	ch2ooh
485	CH₃OO	methylperoxy radical	ch3oo
486	CH₃OO^-	methylperoxy anion	ch3oo-
487	CH₃OO⁺	methylperoxy cation	ch3oo+
488	CH₂CHOH	ethenol	ch2choh
489	H₂CONH₂⁺	protonated formamide	h2conh2+
490	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
491	CH₂(OH)₂	methanediol	ch2o2h2
492	CH₃OOH	Methyl peroxide	ch3ooh
493	H₂OH₂CO	water formaldehyde dimer	h2oh2co
494	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
495	CH₃CH₂O	Ethoxy radical	ethoxy
496	CH₃OCH₂	methoxymethyl radical	ch3och2
497	CH₃OHH₂O	methanol water dimer	ch3ohh2o
498	H₂OCH₃OH	water methanol dimer	h2och3oh
499	ZnF₂	Zinc difluoride	znf2
500	FCN	Cyanogen fluoride	fcn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

100

NH₂^-

amino anion

nh2-

101

PH₂

Phosphino radical

ph2

102

PH₂^-

Phosphino anion

ph2-

103

PH₂⁺

Phosphino cation

ph2+

104

AsH₂

Arsenic dihydride

ash2

105

AsH₂⁺

Arsenic dihydride cation

ash2+

106

ND₃

Ammonia-d3

nd3

107

SbH₃

Stibine

sbh3

108

O^-

Oxygen atom anion

109

O⁺

Oxygen atom cation

110

Chromium atom

111

Tellurium atom

112

Te⁺

Tellurium atom cation

te+

113

Hydroxyl-d

114

Mercapto-d

115

TeH

Telluryl radical

teh

116

D₂O

Deuterium oxide

d2o

117

D₂S

Hydrogen sulfide-d2

d2s

118

H₂Te

Hydrogen Telluride

h2te

119

Manganese atom

120

Iodine atom

iodine

121

I^-

Iodine atom anion

iodine-

122

I⁺

Iodine atom cation

iodine+

123

Hydrofluoric acid-d

124

DCl

Hydrochloric acid-d

dcl

125

Hydrogen iodide

126

HI⁺

Hydrogen iodide cation

hi+

127

H₂F⁺

dihydrogen fluoride cation

h2f+

128

H₂I⁺

Iodonium

h2i+

129

Ne^-

Neon atom anion

ne-

130

Ne⁺

Neon atom cation

ne+

131

Argon atom

132

Ar^-

Argon atom anion

ar-

133

Ar⁺

Argon atom cation

ar+

134

Iron atom

135

Xenon atom

136

NeH⁺

neon hydrogen cation

neh+

137

XeH⁺

Xenon, protonated

xeh+

138

Cobalt atom

cobalt

139

Nickel atom

140

Li₂

Lithium diatomic

li2

141

Li₂^-

lithium diatomic anion

li2-

142

NaLi^-

lithium sodium anion

lina-

143

NaLi⁺

lithium sodium cation

lina+

144

LiK

Lithium Potassium

lik

145

NaK

Sodium Potassium

nak

146

NaK⁺

Sodium Potassium diatomic cation

nak+

147

K₂

Potassium diatomic

148

Cu₂

Copper diatomic

cu2

149

LiBe

Lithium Beryllium

libe

150

LiMg

Lithium magnesium

limg

151

NaBe

Sodium Beryllium

nabe

152

NaMg

Sodium Magnesium

namg

153

Be₂^-

Beryllium diatomic anion

be2-

154

Be₂⁺

Beryllium diatomic cation

be2+

155

Mg₂^-

magnesium diatomic anion

mg2-

156

Mg₂⁺

magnesium diatomic cation

mg2+

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

Al₂H₆

dialane

al2h6

163

LiC

Lithium Carbide

lic

164

boron monocarbide

165

BC^-

boron monocarbide anion

bc-

166

BC⁺

boron monocarbide cation

bc+

167

C₂^-

carbon diatomic anion

c2-

168

SiC^-

silicon monocarbide anion

sic-

169

SiC⁺

silicon monocarbide cation

sic+

170

Si₂

Silicon diatomic

si2

171

Si₂^-

silcon diatomic anion

si2-

172

Si₂⁺

silcon diatomic cation

si2+

173

Ge₂

Germanium diatomic

ge2

174

C₂H⁺

Ethynyl cation

c2h+

175

ZnCH₂

Zinc methylene

znch2

176

CCH₂

vinylidene

177

CuCH₃

monomethyl copper

cuch3

178

ZnCH₃

Zinc monomethyl

znch3

179

CH₃CH

methylmethylene

ch3ch

180

CH₂SiH₂

silaethylene

ch2sih2

181

C₂H₅^-

Ethyl anion

c2h5-

182

C₂H₅⁺

Ethyl cation

c2h5+

183

C₂H₆⁺

ethane cation

c2h6+

184

CH₃SiH₃

methyl silane

ch3sih3

185

GeH₃CH₃

methyl germane

geh3ch3

186

C₂H₇⁺

Ethane, protonated

c2h7+

187

LiN⁺

Lithium Nitride cation

lin+

188

BeN

Beryllium mononitride

ben

189

BeN^-

Beryllium mononitride anion

ben-

190

BN^-

boron nitride anion

bn-

191

AlN^-

aluminum mononitride anion

aln-

192

AlN⁺

aluminum mononitride cation

aln+

193

GaN

Gallium mononitride

gan

194

BN⁺

boron nitride cation

bn+

195

AlN

Aluminum nitride

aln

196

CN⁺

Cyano cation

cn+

197

Carbon monophosphide

198

CP^-

carbon monophosphide anion

cp-

199

CP⁺

carbon monophosphide cation

cp+

200

SiN

Silicon nitride

sin

201

SiN^-

silicon mononitride anion

sin-

202

SiN⁺

silicon mononitride cation

sin+

203

SiP^-

Silicon monophosphide anion

sip-

204

SiP⁺

Silicon monophosphide cation

sip+

205

TiN

Titanium mononitride

tin

206

PN^-

phosphorus nitride anion

pn-

207

PN⁺

phosphorus nitride cation

pn+

208

P₂^-

phosphorus diatomic anion

p2-

209

P₂⁺

phosphorus diatomic cation

p2+

210

AsN

Arsenic mononitride

asn

211

AsP

Arsenic monophosphide

asp

212

SbN

Antimony nitride

sbn

213

As₂

Arsenic diatomic

as2

214

HNB

hydrogen nitrogen boron

hnb

215

HNC

hydrogen isocyanide

hnc

216

HCN^-

Hydrogen cyanide anion

hcn-

217

HCP

Phosphaethyne

hcp

218

NNH

Dinitrogen monohydride

nnh

219

HPO

Hydrogen phosphorus oxide

hpo

220

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

221

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

222

H₂CN⁺

hydrocyanonium cation

h2cn+

223

HCNH

methyleneazane

hcnh

224

HCNH⁺

N-protonated HCN

hcnh+

225

CH₂PH

Phosphaethene

ch3p

226

P₂H₄

Diphosphine

p2h4

227

CH₃PH₂

Methyl phosphine

ch3ph2

228

CH₃NH₃⁺

protonated methylamine

ch3nh3+

229

LiO^-

lithium oxide anion

lio-

230

LiO⁺

lithium oxide cation

lio+

231

NaO^-

sodium oxide anion

nao-

232

NaO⁺

sodium oxide cation

nao+

233

Potassium monoxide

234

KO⁺

Potassium monoxide cation

ko+

235

CuO

Copper Monoxide

cuo

236

BeO^-

Beryllium monoxide anion

beo-

237

BeO⁺

Beryllium monoxide cation

beo+

238

BeS

beryllium sulfide

bes

239

MgO

magnesium oxide

mgo

240

MgO^-

magnesium oxide anion

mgo-

241

MgO⁺

magnesium oxide cation

mgo+

242

MgS

magnesium sulfide

mgs

243

MgS^-

magnesium sulfide anion

mgs-

244

MgS⁺

magnesium sulfide cation

mgs+

245

ZnO

zinc monoxide

zno

246

ZnS

Zinc sulfide

zns

247

BeS^-

Beryllium monosulfide anion

bes-

248

BeS⁺

Beryllium monosulfide cation

bes+

249

BO^-

boron monoxide anion

bo-

250

AlO

Aluminum monoxide

alo

251

AlO^-

Aluminum monoxide anion

alo-

252

AlO⁺

aluminum monoxide cation

alo+

253

boron sulfide

254

BS^-

boron monosulfide anion

bs-

255

BS⁺

boron monosulfide cation

bs+

256

AlS

Aluminum sulfide

als

257

AlS^-

aluminum monosulfide anion

als-

258

AlS⁺

aluminum monosulfide cation

als+

259

BO⁺

boron monoxide cation

bo+

260

carbon monosulfide

261

CS^-

carbon monosulfide anion

cs-

262

CS⁺

carbon monosulfide cation

cs+

263

SiO^-

silicon monoxide anion

sio-

264

SiO⁺

silicon monoxide cation

sio+

265

SiS^-

silicon monosulfide anion

sis-

266

SiS⁺

silicon monosulfide cation

sis+

267

CSe^-

Carbon monoselenide anion

cse-

268

CSe⁺

Carbon monoselenide cation

cse+

269

NS^-

nitrogen sulfide anion

ns-

270

NS⁺

nitrogen sulfide cation

ns+

271

PO^-

phosphorus monoxide anion

po-

272

PO⁺

phosphorus monoxide cation

po+

273

PS^-

phosphorus monosulfide anion

ps-

274

PS⁺

phosphorus monosulfide cation

ps+

275

AsO

Arsenic monoxide

aso

276

SO^-

sulfur monoxide anion

so-

277

S₂^-

sulfur diatomic anion

s2-

278

S₂⁺

sulfur diatomic cation

s2+

279

SeO^-

selenium monoxide anion

seo-

280

SeO⁺

selenium monoxide cation

seo+

281

SeS

Selenium monosulfide

ses

282

SeS^-

selenium monosulfide anion

ses-

283

SeS⁺

selenium monosulfide cation

ses+

284

TeO

Tellurium monoxide

teo

285

Se₂^-

selenium diatomic anion

se2-

286

Se₂⁺

selenium diatomic cation

se2+

287

Te₂

Tellurium diatomic

te2

288

NaOH

sodium hydroxide

naoh

289

KOH

Potassium hydroxide

koh

290

MgOH

magnesium hydroxide

mgoh

291

CaOH

Calcium monohydroxide

caoh

292

HCS

Thioformyl radical

hcs

293

HCS^-

Thioformyl anion

hcs-

294

HCS⁺

Thioformyl cation

hcs+

295

HNO^-

Nitrosyl hydride anion

hno-

296

HNS

Sulfur imide

hns

297

HNS^-

Sulfur imide anion

hns-

298

HO₂^-

Hydroperoxy anion

ho2-

299

HS₂

Thiosulfeno radical

hs2

300

HOCH

hydroxycarbene

hoch

301

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

302

CH₃O

Methoxy radical

ch3o

303

CH₃S

thiomethoxy

ch3s

304

NH₃O

Ammonia Oxide

nh3o

305

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

306

CH₃SeH

Methane selenol

ch3seh

307

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

308

H₂ONH₃

Water Ammonia Dimer

h2onh3

309

LiCl^-

lithium chloride anion

licl-

310

LiCl⁺

lithium chloride cation

licl+

311

NaF^-

sodium fluoride anion

naf-

312

Potassium Fluoride

313

NaCl^-

sodium chloride anion

nacl-

314

NaCl⁺

sodium chloride cation

nacl+

315

KCl

Potassium Chloride

kcl

316

CuF

Copper monofluoride

cuf

317

LiBr^-

lithium bromide anion

libr-

318

LiBr⁺

lithium bromide cation

libr+

319

CuCl

Copper monochloride

cucl

320

NaBr

Sodium Bromide

nabr

321

NaBr^-

sodium bromide anion

nabr-

322

NaBr⁺

sodium bromide cation

nabr+

323

KBr

Potassium Bromide

kbr

324

LiI

Lithium Iodide

lii

325

NaI

Sodium Iodide

nai

326

Potassium Iodide

327

LiF^-

lithium fluoride anion

lif-

328

BeF

Beryllium monofluoride

bef

329

BeF^-

Beryllium monofluoride anion

bef-

330

BeF⁺

Beryllium monofluoride cation

bef+

331

BeCl

beryllium monochloride

becl

332

MgF

Magnesium monofluoride

mgf

333

MgF^-

magnesium fluoride anion

mgf-

334

CaF

Calcium monofluoride

caf

335

MgCl

magnesium monochloride

mgcl

336

MgCl^-

magnesium monochloride anion

mgcl-

337

MgCl⁺

magnesium monochloride cation

mgcl+

338

CaCl

calcium monochloride

cacl

339

ZnF^-

Zinc monofluoride anion

znf-

340

ZnF⁺

Zinc monofluoride cation

znf+

341

ZnCl

Zinc monochloride

zncl

342

BeCl^-

beryllium monochloride anion

becl-

343

BeCl⁺

beryllium monochloride cation

becl+

344

BF^-

Boron monofluoride anion

bf-

345

BF⁺

Boron monofluoride cation

bf+

346

AlF^-

Aluminum monofluoride anion

alf-

347

AlF⁺

Aluminum monofluoride cation

alf+

348

BCl

boron monochloride

bcl

349

BCl^-

boron monochloride anion

bcl-

350

BCl⁺

boron monochloride cation

bcl+

351

AlCl^-

aluminum monochloride anion

alcl-

352

AlCl⁺

aluminum monochloride cation

alcl+

353

BBr

Boron monobromide

bbr

354

AlI

Aluminum monoiodide

ali

355

CF^-

carbon monofluoride anion

cf-

356

CF⁺

carbon monofluoride cation

cf+

357

CCl

carbon monochloride

ccl

358

CCl^-

carbon monochloride anion

ccl-

359

CCl⁺

carbon monochloride cation

ccl+

360

SiF^-

silicon monofluoride anion

sif-

361

SiCl^-

silicon monochloride anion

sicl-

362

SiCl⁺

silicon monochloride cation

sicl+

363

nitrogen fluoride

364

NF^-

nitrogen monofluorine anion

nf-

365

NF⁺

nitrogen monofluoirde cation

nf+

366

NCl^-

nitrogen monochloride anion

ncl-

367

NCl⁺

nitrogen monochloride cation

ncl+

368

phosphorus monofluoride

369

PF^-

phosphorus monofluoride anion

pf-

370

PF⁺

phosphorus monofluoride cation

pf+

371

PCl

phosphorus chloride

pcl

372

PCl^-

phosphorus monochloride anion

pcl-

373

PCl⁺

phosphorus monochloride cation

pcl+

374

NBr

nitrogen monobromide

nbr

375

SbF

Antimony monofluoride

sbf

376

SbCl

Antimony monochloride

sbcl

377

FO^-

flourine oxide anion

fo-

378

FO⁺

fluorine monoxide cation

fo+

379

ClO^-

chlorine monoxide anion

clo-

380

SF^-

sulfur monofluoride anion

sf-

381

SCl^-

sulfur monochloride anion

scl-

382

BrO^-

Bromine monoxide anion

bro-

383

Iodine monoxide

384

ClF^-

clorine monofluoride anion

clf-

385

BrF^-

bromine fluoride anion

brf-

386

BrF⁺

bromine fluoride cation

brf+

387

BrCl^-

bromine chloride anion

brcl-

388

BrCl⁺

bromine chloride cation

brcl+

389

Iodine monofluoride

390

ICl

Iodine monochloride

icl

391

IBr

Iodine monobromide

ibr

392

I₂

Iodine diatomic

393

I₂⁺

Iodine diatomic cation

i2+

394

HCCl

Chloromethylene

hccl

395

CHBr

bromomethylene

chbr

396

DOCl

Hypochlorous acid-d

docl

397

HOBr⁺

Hypobromous acid cation

hobr+

398

HOI

Hypoiodous acid

hoi

399

FHF

Hydrogen difluoride

fhf

400

FHF^-

Hydrogen difluoride anion

fhf-

401

NH₂F

monofluoroamine

nh2f

402

H₂F₂

Hydrogen fluoride dimer

h2f2

403

CD₃F

methylfluoride-d3

cd3f

404

CD₃Cl

methyl chloride d3

cd3cl

405

CH₃I

methyl iodide

ch3i

406

SiH₃I

Silyl Iodide

sih3i

407

Ne₂

Neon diatomic

ne2

408

C₃⁺

carbon trimer cation

c3+

409

C₃H₃

Propargyl radical

propargyl

410

C₃H₃^-

Propargyl anion

c3h3-

411

C₃H₃⁺

cyclopropenyl cation

cpr+

412

C₃H₃⁺

Propargyl cation

c3h3+

413

C₃H₅⁺

Allyl cation

allyl+

414

CH₃CHCH

1-propenyl radical

ch3chch

415

Zn(CH₃)₂

dimethyl zinc

dmz

416

SiH₂(CH₃)₂

dimethylsilane

dms

417

KCN

Potassium cyanide

kcn

418

CuCN

Copper cyanide

cucn

419

N₃^-

azide anion

n3-

420

HCNN

diazomethyl radical

hcnn

421

CH₂N₂

diazirine

ch2n2

422

CH₂NN

diazomethane

ch2nn

423

CH₃CN⁺

Acetonitrile cation

ch3cn+

424

CH₃NC

methyl isocyanide

ch3nc

425

CH₃CHN

methylmethaniminyl radical

ch3chn

426

NHCHNH₂

aminomethanimine

cn2h4

427

C₂H₅N

Aziridine

c2h5n

428

CH₂CHNH₂

aminoethene

429

CH₂NCH₃

N-methylmethanimine

nmm

430

NH₂BHNH₂

diaminoborane

nh2bhnh2

431

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

432

CH₃NHCH₃

Dimethylamine

ch3nhch3

433

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

434

Li₂O⁺

dilithium oxide cation

li2o+

435

CNO^-

fulminate

cno-

436

NCO^-

cyanate

nco-

437

SCN

thiocyanato radical

scn

438

SCN^-

thiocyanide anion

scn-

439

BO₂

Boron dioxide

bo2

440

BO₂^-

Boron dioxide anion

bo2-

441

BO₂⁺

Boron dioxide cation

bo2+

442

N₂O⁺

Nitrous oxide cation

n2o+

443

NNS

Nitrogen sulfide

nns

444

PPO

Phosphorus oxide phosphide

ppo

445

CO₂^-

Carbon dioxide anion

co2-

446

CO₂⁺

Carbon dioxide cation

co2+

447

OCS⁺

Carbonyl sulfide cation

cos+

448

SiO₂

silicon dioxide

sio2

449

CS₂^-

Carbon disulfide anion

cs2-

450

CS₂⁺

Carbon disulfide cation

cs2+

451

GeS₂

Germanium disulfide

ges2

452

SCTe

Carbon sulfide Telluride

scte

453

NO₂^-

Nitrogen dioxide anion

no2-

454

PO₂

Phosphorus dioxide

po2

455

PO₂^-

Phosphorus dioxide anion

po2-

456

PO₂⁺

Phosphorus dioxide cation

po2+

457

AsO₂

Aresenic dioxide

aso2

458

O₃^-

Ozone anion

o3-

459

O₃⁺

Ozone cation

o3+

460

SO₂^-

Sulfur dioxide anion

so2-

461

SO₂⁺

Sulfur dioxide cation

so2+

462

S₃^-

Sulfur trimer anion

s3-

463

TeO₂

Tellurium Dioxide

teo2

464

CS₂H⁺

Carbon disulfide, protonated

cs2h+

465

HNCO

Isocyanic acid

hnco

466

HOCN

cyanic acid

hocn

467

HCO₂^-

formate anion

hco2-

468

HNNO

nitrosoazane

hnno

469

HCOO

formate neutral radical

hcoo

470

HOCO⁺

Hydrocarboxyl cation

hoco+

471

HNO₂

Nitrous acid

hno2

472

HNO₂⁺

nitrous acid cation

hno2+

473

CH₂CO⁺

Ketene cation

ch2co+

474

HCCOH

ethynol

hccoh

475

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

476

CH₂O₂

Dioxirane

diox

477

H₂O₃

Hydrogen trioxide

h2o3

478

NaOCH₃

Sodium methoxide

naoch3

479

CH₂CHO

Vinyloxy radical

ch2cho

480

CH₃CO

Acetyl radical

ch3co

481

CH₃CO^-

Acetyl anion

ch3co-

482

CH₃CO⁺

acetyl cation

ch3co+

483

CHONH₂

formamide

484

CH₂OOH

CH2OOH radical

ch2ooh

485

CH₃OO

methylperoxy radical

ch3oo

486

CH₃OO^-

methylperoxy anion

ch3oo-

487

CH₃OO⁺

methylperoxy cation

ch3oo+

488

CH₂CHOH

ethenol

ch2choh

489

H₂CONH₂⁺

protonated formamide

h2conh2+

490

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

491

CH₂(OH)₂

methanediol

ch2o2h2

492

CH₃OOH

Methyl peroxide

ch3ooh

493

H₂OH₂CO

water formaldehyde dimer

h2oh2co

494

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

495

CH₃CH₂O

Ethoxy radical

ethoxy

496

CH₃OCH₂

methoxymethyl radical

ch3och2

497

CH₃OHH₂O

methanol water dimer

ch3ohh2o

498

H₂OCH₃OH

water methanol dimer

h2och3oh

499

ZnF₂

Zinc difluoride

znf2

500

FCN

Cyanogen fluoride

fcn

501

ClCN

chlorocyanogen

clcn

502

ICN

Cyanogen iodide

icn

503

BeF₂

Beryllium fluoride

bef2

504

MgF₂

Magnesium fluoride

mgf2

505

BeCl₂

Beryllium chloride

becl2

506

MgCl₂

Magnesium dichloride

mgcl2

507

CaCl₂

Calcium Chloride

cacl2

508

ZnCl₂

Zinc dichloride

zncl2

509

CaF₂

Calcium difluoride

caf2

510

BrNO

Nitrosyl bromide

brno

511

INO

Nitrosyl iodide

ino

512

CF₂^-

Difluoromethylene anion

cf2-

513

CF₂⁺

Difluoromethylene cation

cf2+

514

CCl₂

dichloromethylene

ccl2

515

CCl₂^-

dichloromethylene anion

ccl2-

516

CCl₂⁺

dichloromethylene cation

ccl2+

517

SiCl₂

Dichlorosilylene

sicl2

518

GeF₂

Germanium difluoride

gef2

519

FOO

Dioxygen monofluoride radical

foo

520

ClOO

chloroperoxy radical

cloo

521

ClOO⁺

chloroperoxy cation

cloo+

522

OClO⁺

Chlorine dioxide cation

oclo+

523

ClS₂

Sulfur chloride

cls2

524

NF₂

Difluoroamino radical

nf2

525

NF₂⁺

Difluoroamino cation

nf2+

526

F₂O

Difluorine monoxide

f2o

527

SF₂^-

sulfur difluoride anion

sf2-

528

SF₂⁺

sulfur difluoride cation

sf2+

529

Cl₂O

Dichlorine monoxide

cl2o

530

BrOCl

Bromine hypochlorite

brocl

531

BrOBr

Bromine oxide

brobr

532

F₃^-

trifluoride anion

f3-

533

Cl₃^-

trichloride anion

cl3-

534

I₃^-

triiodide

i3-

535

HCCF⁺

fluoroacetylene cation

hccf+

536

HFCO

formyl fluoride

hfco

537

COHCl

Formyl chloride

cohcl

538

COHBr

Formyl bromide

cohbr

539

BHF₂

Difluoroborane

bhf2

540

BHCl₂

Borane, dichloro-

bhcl2

541

HOClO

Chlorous acid

hoclo

542

CH₂FCl

fluorochloromethane

ch2fcl

543

CH₂FI

fluoroiodomethane

ch2fi

544

CH₂ClI

chloroiodomethane

ch2cli

545

CH₂BrI

bromoiodomethane

ch2bri

546

CH₂I₂

Diiodomethane

ch2i2

547

CH₂CHF⁺

fluoroethene cation

ch2chf+

548

C₂H₃Cl

Ethene, chloro-

ch2chcl

549

C₂H₃Br

vinyl bromide

c2h3br

550

C₂H₃I

Vinyl iodide

c2h3i

551

CH₃OCl

methyl hypochlorite

ch3ocl

552

C₂H₅F

fluoroethane

c2h5f

553

CH₃CH₂Cl

Ethyl chloride

c2h5cl

554

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

555

C₂H₅I

Ethyl iodide

c2h5i

556

KrF₂

Krypton difluoride

krf2

557

XeF₂

Xenon difluoride

xef2

558

C₄⁺

Carbon tetramer cation

c4+

559

C₂H₃CCH

1-Buten-3-yne

c2h3cch

560

C₄H₄

cyclobutadiene

cbd

561

H₂CCCCH₂

Butatriene

h2cccch2

562

C₄H₆

Cyclobutene

c822355

563

C₄H₆

Methylenecyclopropane

c6142730

564

CH₂CCHCH₃

1,2-Butadiene

butad12

565

CH₂CHCHCH₂

1,3-Butadiene

c106990

566

CH₃CCCH₃

2-Butyne

c503173

567

CH₃CHCHCH₂

methylallyl radical

c4h7

568

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

569

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

570

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

571

B(CH₃)₃

trimethylborane

bme3

572

Al(CH₃)₃

trimethyl aluminum

tma

573

C(CH₃)₃

Tert-butyl radical

tbutyl

574

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

575

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

576

CH₃CH(CH₃)CH₃

Isobutane

isobutane

577

SiH(CH₃)₃

trimethylsilane

trimsi

578

C₂N₂⁺

Cyanogen cation

c2n2+

579

P₄

Phosphorus tetramer

580

HCCCN

Cyanoacetylene

hcccn

581

C₃H₃N

acrylonitrile

ch2chcn

582

CH₅N₃

Guanidine

guanidine

583

CH₆N₃⁺

guanidinium

ch6n3+

584

C₃H₇N

Cyclopropylamine

cpram

585

C₃H₇N

Azetidine

azet

586

C₂H₈N₂

Ethylenediamine

ethdiam

587

CH₃NHNHCH₃

dimethyl hydrazine

dmh

588

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

589

N(CH₃)₃

Trimethylamine

trimeam

590

As(CH₃)₃

trimethyl arsine

tmas

591

Li₂O₂

dilithium dioxide

li2o2

592

K₂O₂

dipotassium dioxide

k2o2

593

B₂O₂

Diboron dioxide

b2o2

594

CO₃^--

carbonate

co3--

595

NO₃

Nitrogen trioxide

no3

596

NO₃⁺

nitrogen trioxide cation

no3+

597

SO₃^-

Sulfur trioxide anion

so3-

598

SO₃⁺

Sulfur trioxide cation

so3+

599

SeO₃

selenium trioxide

seo3

600

TeO₃

Tellurium trioxide

teo3

601

HCO₃^-

bicarbonate anion

hco3-

602

HSO₃

Hydroxysulfonyl radical

hso3

603

C₂H₂CO

cyclopropenone

c2h2co

604

HCCCHO

2-propynal

hcccho

605

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

606

H₂CO₃

Carbonic acid

h2co3

607

H₂CS₃

thiocarbonic acid

h2cs3

608

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

609

CH₃COO^-

acetate anion

ch3coo-

610

CH₃ONO

Methyl nitrite

ch3ono

611

H₃BO₃

Boric acid

h3bo3

612

H₃CO₃⁺

carbonic acid, protonated

h3co3+

613

C₃H₄O

2-Propyn-1-ol

c107197

614

C₃H₄O

allenol

c9000071

615

C₃H₄O

Cyclopropanone

cpone

616

C₃H₄O

Methylketene

c6004440

617

NH₂CONH₂⁺

Urea cation

urea+

618

NH₂CSNH₂

Thiourea

thiourea

619

C₂H₄O₂

1,3-dioxetane

c2h4o2

620

CH₃COOH

Acetic acid

ch3cooh

621

CH₃OCHO

methyl formate

ch3ocho

622

CHOCH₂OH

hydroxy acetaldehyde

haa

623

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

624

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

625

HCOOHH₂O

Formic acid water dimer

hcoohh2o

626

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

627

CH₃CONH₂

Acetamide

acetamide

628

C₂H₅OO

ethylperoxy radical

c2h5oo

629

C₃H₆O

Propylene oxide

prox

630

CH₃COCH₃^-

acetone anion

ch3coch3-

631

C₃H₆S

Thietane

thietane

632

C₃H₆S

Thiirane, methyl-

methiirane

633

CH₃CSCH₃

Thioacetone

ch3csch3

634

C₂H₆O₂

1,2-Ethanediol

ethdiol

635

CH₃OOCH₃

dimethylperoxide

dmp

636

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

637

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

638

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

639

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

640

C₃H₇SH

1-Propanethiol

prsh

641

CH₃CHSHCH₃

2-Propanethiol

isoprsh

642

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

643

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

644

Na₂F₂

Sodium Fluoride Dimer

na2f2

645

Na₂Cl₂

Disodium dichloride

na2cl2

646

C₂F₂

difluoroacetylene

c2f2

647

C₂Cl₂

dichloroacetylene

c2cl2

648

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

649

ClNO₂

Nitryl chloride

clno2

650

BrONO

Bromine nitrite

brono

651

N₂F₂

(Z)-Difluorodiazene

n2f2_z

652

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

653

COFCl

Carbonic chloride fluoride

cofcl

654

CCl₂O

Phosgene

cl2co

655

Cl₂CS

Thiophosgene

cl2cs

656

COBr₂

Carbonic dibromide

cobr2

657

BF₃

Borane, trifluoro-

bf3

658

BF₃^-

Borane, trifluoro- anion

bf3-

659

AlF₃

Aluminum trifluoride

alf3

660

AlF₂Cl

Aluminum chloride difluoride

alclf2

661

AlFCl₂

Aluminum dichloride fluoride

alcl2f

662

AlCl₃

Aluminum trichloride

alcl3

663

BBr₃

Boron tribromide

bbr3

664

AlBr₃

Aluminum Bromide

albr3

665

ClO₃

Chlorine trioxide

clo3

666

ClO₃^-

chlorate anion

clo3-

667

BrO₃^-

Bromate anion

bro3-

668

CF₃

Trifluoromethyl radical

cf3

669

CCl₃

Trichloromethyl radical

ccl3

670

CCl₃^-

Trichloromethyl anion

ccl3-

671

CCl₃⁺

Trichloromethyl cation

ccl3+

672

SiCl₃

trichlorosilyl radical

sicl3

673

SiCl₃⁺

trichlorosilyl cation

sicl3+

674

FOOF

Perfluoroperoxide

foof

675

F₂SO

Thionyl Fluoride

f2so

676

FSSF

Difluorodisulfane

fssf

677

S₂F₂

Thio-thionyl fluoride

s2f2

678

SOCl₂

thionyl chloride

socl2

679

SeOCl₂

selenium oxychloride

seocl2

680

NF₃^-

Nitrogen trifluoride anion

nf3-

681

NF₃⁺

Nitrogen trifluoride cation

nf3+

682

PF₃

Phosphorus trifluoride

pf3

683

AsF₃

Arsenic trifluoride

asf3

684

PCl₃

Phosphorus trichloride

pcl3

685

SbF₃

Antimony Trifluoride

sbf3

686

SbCl₃

Antimony Trichloride

sbcl3

687

PBr₃

Phosphorus tribromide

pbr3

688

AsBr₃

Arsenic tribromide

asbr3

689

NI₃

Nitrogen triiodide

ni3

690

PI₃

Phosphorus triiodide

pi3

691

ClSSCl

Disulfur dichloride

s2cl2

692

SF₃

Sulfur trifluoride

sf3

693

BrF₃

Bromine trifluoride

brf3

694

IF₃

iodone trifluoride

if3

695

CHF₂Cl

difluorochloromethane

chf2cl

696

CHFCl₂

fluorodichloromethane

chfcl2

697

CDCl₃

trichloromethane-d

cdcl3

698

SiHCl₃

Trichlorosilane

sihcl3

699

CHF₂I

difluoroiodomethane

chf2i

700

CHFClI

fluorochloroiodomethane

chfcli

701

CHCl₂I

dichloroiodomethane

chcl2i

702

CHClBr₂

Methane, dibromochloro-

chclbr2

703

CHBr₃

bromoform

chbr3

704

CHI₃

Iodoform

chi3

705

C₂H₂F₂

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

c2h2f2e

706

C₂H₂F₂

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

c2h2f2z

707

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

708

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

709

CHClCHCl

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

chclchcle

710

CHClCHCl

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

chclchclz

711

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

712

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

713

CH₃COF

Acetyl fluoride

ch3cof

714

CH₂ClCHO

chloroacetaldehyde

ch2clcho

715

CH₃COCl

Acetyl Chloride

ch3cocl

716

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

717

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

718

CH₂CFCH₃

2-fluoropropene

2fpro

719

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

720

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

721

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

722

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

723

CH₃CH₂CH₂Br

n-propyl bromide

prbr

724

CH₃CHBrCH₃

i-propyl bromide

iprbr

725

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

726

C₅H₅

cyclopentadienyl radical

c5h5

727

C₅H₅^-

cylopentadienyl anion

c5h5-

728

C₅H₆

1,3-Cyclopentadiene

c542927

729

C₅H₆

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

c78808

730

C₅H₆

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

c2004695

731

C₅H₆

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

c1574409

732

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

733

C₅H₆

Cyclopropylacetylene

c6746947

734

C₅H₇

1,3-pentadienyl radical

pdyl

735

C₅H₇

cyclopentenyl radical

cpyl

736

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

737

C₅H₈

1,2-Pentadiene

c591957

738

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

739

C₅H₈

1,3-Pentadiene, (E)-

c2004708

740

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

741

C₅H₈

1,4-Pentadiene

c591935

742

C₅H₈

1-pentyne

a1pentyne

743

C₅H₈

2,3-Pentadiene

c591968

744

C₅H₈

Cyclobutane, methylene-

c1120565

745

C₅H₈

Cyclopentene

c142290

746

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

747

C₅H₁₀

1-Butene, 2-methyl-

c563462

748

C₅H₁₀

2-Butene, 2-methyl-

c513359

749

C₅H₁₀

2-Pentene, (E)-

c646048

750

C₅H₁₀

2-Pentene, (Z)-

c627203

751

C₅H₁₀

Cyclopentane

c287923

752

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

753

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

754

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

755

C₅H₁₂

Butane, 2-methyl-

buta2

756

C₅H₁₂

Pentane

pentane

757

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

758

Si(CH₃)₄

tetramethylsilane

tms

759

N₂O₃

Dinitrogen trioxide

n2o3

760

C₃H₂N₂

Malononitrile

c3h2n2

761

C₂H₃N₃

1H-1,2,4-Triazole

c288880

762

C₃H₄N₂

1H-Pyrazole

1hpyraz

763

C₄H₅N

(E)-2-Butenenitrile

c627269

764

C₄H₅N

(Z)-2-Butenenitrile

c1190767

765

C₄H₅N

2H-pyrrole

pyrrole2

766

C₄H₅N

3H-pyrrole

pyrrole3

767

C₄H₅N

Cyclopropanecarbonitrile

c5500210

768

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

769

C₃H₆N₂

3-Aminopropionitrile

c151188

770

C₅H₈

Bicyclo[2.1.0]pentane

c185944

771

C₅H₈

Spiropentane

c157404

772

C₄H₉N

Cyclobutylamine

cbam

773

C₄H₉N

Pyrrolidine

pyrrolidine

774

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

775

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

776

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

777

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

778

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

779

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

780

C₃O₂⁺

Carbon suboxide cation

c3o2+

781

CaCO₃

Calcium Carbonate

caco3

782

PO₄^---

phosphate

po4---

783

SO₄^--

sulfate

so4--

784

HOONO₂

peroxy nitric acid

hoono2

785

HSO₄^-

bisulfate anion

hso4-

786

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

787

C₃H₂O₂

Propiolic acid

c3h2o2

788

CHOCOOH

oxo acetic acid

oaa

789

H₂SO₄

Sulfuric acid

h2so4

790

H₂SeO₄

Selenic acid

h2seo4

791

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

792

CH₃NO₃

Methyl nitrate

ch3no3

793

H₃PO₄

Phosphoric Acid

h3po4

794

C₄H₄O⁺

Furan cation

furan+

795

C₄H₄S

Thiophene

furans

796

C₃H₄O₂

β–Propiolactone

beta

797

C₃H₄O₂

2-Propenoic acid

propenoic2

798

C₃H₄O₂

Methyl glyoxal

megly

799

C₃H₄O₂

propanedial

800

C₃H₄O₂

propenalol

801

HOCHCCHOH

allenediol

aldiol

802

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

803

C₂H₄O₃

trioxolane124

triox

804

HOCH₂COOH

Hydroxyacetic acid

hac

805

CH₂CHCONH₂

Acrylamide

c79061

806

CH₅N₃S

Hydrazinecarbothioamide

c79196

807

H₂NCH₂COOH

Glycine

glycine

808

C₄H₆O

cis-2-butenal

butenal2c

809

C₄H₆O

Cyclobutanone

cbutone

810

C₄H₆O

Furan, 2,3-dihydro-

furan23h

811

C₄H₆O

Furan, 2,5-dihydro-

furan25h

812

CH₂CHOCHCH₂

Vinyl ether

vinylether

813

CHOCHCHCH₃

2-Butenal

butenal2

814

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

815

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

816

C₂H₆N₂O

Urea, methyl-

c598505

817

C₃H₆O₂

1,3-Dioxolane

dioxolane

818

CH₃CH₂COOH

Propanoic Acid

propanoic

819

CH₃COOCH₃

methyl acetate

aame

820

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

821

C₃H₇NO

dimethylformamide

dmf

822

C₃H₇NO

Propanamide

propanam

823

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

824

C₄H₈O

Cyclobutanol

c2919235

825

C₄H₈O

Furan, tetrahydro-

thf

826

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

827

CH₃COCH₂CH₃

2-Butanone

buta2one

828

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

829

CHOCH₂CH₂CH₃

Butanal

butanal

830

C₃H₈O₂

1,3-Propanediol

c504632

831

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

832

C₃H₈O₂

Methane, dimethoxy-

c109875

833

C₃H₈O₂

Propylene glycol

c57556

834

C₃H₈S₂

1,3-Propanedithiol

c109808

835

C₄H₁₀O

1-Butanol

butanol1

836

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

837

C₄H₁₀O

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

butanol2

838

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

839

C₄H₁₀O

Propane, 2-methoxy-

c598538

840

C₄H₁₀O⁺

1-Butanol cation

butanol1+

841

C₂H₅SC₂H₅

Diethyl sulfide

etset

842

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

843

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

844

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

845

FNO₃

Fluorine nitrate

fno3

846

ClONO₂

Chlorine nitrate

clono2

847

TiCl₄

Titanium tetrachloride

ticl4

848

ClO₄^-

perchlorate anion

clo4-

849

BF₄^-

tetrafluoroboron anion

bf4-

850

ClFO₃

Perchloryl fluoride

clfo3

851

SO₂F₂

Sulfuryl fluoride

so2f2

852

SO₂Cl₂

Sulfuryl chloride

so2cl2

853

F₃NO

Nitrogen trifluoride oxide

f3no

854

F₃PO

Phosphoryl fluoride

pf3o

855

Cl₃PO

Phosphoryl chloride

pcl3o

856

CF₄

Carbon tetrafluoride

cf4

857

SiF₄

Silicon tetrafluoride

sif4

858

CFCl₃

Trichloromonofluoromethane

cfcl3

859

CCl₄⁺

Carbon tetrachloride cation

ccl4+

860

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

861

SiCl₄

Silane, tetrachloro-

sicl4

862

CF₃I

trifluoroiodomethane

cf3i

863

CBrCl₃

Methane, bromotrichloro-

cbrcl3

864

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

865

GeCl₄

Germanium Tetrachloride

gecl4

866

CCl₃I

trichloroiodomethane

ccl3i

867

CFClBrI

fluorochlorobromoiodomethane

cfclbri

868

CF₂I₂

difluorodiiodomethane

cf2i2

869

CCl₂I₂

dichlorodiiodomethane

ccl2i2

870

CBr₃I

tribromoiododmethane

cbr3i

871

CI₄

tetraiodomethane

ci4

872

SiI₄

silicon tetraiodide

sii4

873

C₂HF₃

Trifluoroethylene

c2hf3

874

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

875

CHClCCl₂

Trichloroethylene

chclccl2

876

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

877

HClO₄

perchloric acid

hclo4

878

HSO₃F

Fluorosulfonic acid

hso3f

879

CF₃OH

trifluoromethanol

cf3oh

880

CHClCCHCl

1,3-dichloroallene

chclcchcl

881

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

882

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

883

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

884

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

885

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

886

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

887

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

888

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

889

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

890

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

891

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

892

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

893

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

894

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

895

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

896

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

897

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

898

CH₃CClCHCH₃

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

bute2cl2e

899

CH₃CClCHCH₃

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

bute2cl2z

900

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

901

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

902

C₄H₉F

1-fluorobutane

butaf1

903

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

904

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

905

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

906

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

907

XeF₄

Xenon tetrafluoride

xef4

908

C₆H₄

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

c6h4e

909

C₆H₄

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

c6h4z

910

C₆H₄

Benzyne

benzyne

911

C₆H₅

phenyl

912

C₆H₅^-

phenyl anion

phenyl-

913

C₆H₆

2,4-Hexadiyne

hexadiyne

914

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

915

C₆H₆⁺

Benzene cation

c6h6+

916

C₆H₈

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

c821078

917

C₆H₈

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

hexatri135

918

C₆H₈

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

hetr234c

919

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

920

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

921

C₆H₈

3-Methylenecyclopentene

c930267

922

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

923

C₆H₈

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

c30830207

924

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

925

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

926

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

927

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

928

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

929

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

930

C₆H₁₀

1-Hexyne

hexyne1

931

C₆H₁₀

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

hexdi24ee

932

C₆H₁₀

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

hexdi24ez

933

C₆H₁₀

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

hexdi24zz

934

C₆H₁₀

2-Hexyne

c764352

935

C₆H₁₀

cyclohexene

936

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

937

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

938

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

939

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

940

C₆H₁₂

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

dmcb12t

941

C₆H₁₂

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

dmcb13t

942

C₆H₁₂

(E)-2-Hexene

e2hexene

943

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

944

C₆H₁₂

(E)-hex-3-ene

e3hexene

945

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

946

C₆H₁₂

(Z)-hex-2-ene

z2hexene

947

C₆H₁₂

(Z)-hex-3-ene

z3hexene

948

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

949

C₆H₁₂

3-methylenepentane

c760214

950

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

951

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

952

C₆H₁₂

Cyclohexane

cyclohexane

953

C₆H₁₂

Cyclopentane, methyl-

c96377

954

C₆H₁₂

Ethylcyclobutane

c4806615

955

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

956

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

957

C₆H₁₄

Hexane

hexane

958

C₆H₁₄

Pentane, 2-methyl-

penta2

959

C₆H₁₄

Pentane, 3-methyl-

penta3

960

C₄N₂

2-Butynedinitrile

c4n2

961

C₂H₂N₄

sym-tetrazine

ttz

962

C₃H₃N₃

1,3,5-Triazine

triazine135

963

CH₃N₅

5-Aminotetrazole

c4418615

964

C₄H₄N₂

1,3-Diazine

diazine13

965

C₄H₄N₂

Pyrazine

pyrazine

966

C₄H₄N₂

Pyridazine

pyridazine

967

C₄H₄N₂

Succinonitrile

c110612

968

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

969

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

970

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

971

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

972

C₅H₅N

E-2,4-pentadienenitrile

bdcn

973

C₅H₅N

Pyridine

pyridine

974

B₃N₃H₆

borazine

975

C₆H₆

Fulvene

fulvene

976

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

977

C₅H₇N

(E)-2-Pentenenitrile

c26294984

978

C₅H₇N

(E)-3-Pentenenitrile

c16529661

979

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

980

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

981

C₅H₇N

Cyclobutanecarbonitrile

c4426113

982

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

983

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

984

C₅H₉N

Pentanenitrile

c110598

985

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

986

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

987

C₅H₁₁N

Cyclopentanamine

cypentam

988

C₅H₁₁N

Piperidine

piper

989

C₄H₁₂N₂

1,2-Butanediamine

c4426486

990

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

991

Li₂CO₃

Lithium Carbonate

li2co3

992

Na₂CO₃

Sodium Carbonate

na2co3

993

C₂O₄^--

oxalate anion

c2o4

994

C₂H₃NO₃

Oxamic acid

oxamic

995

C₄H₄O₂

2(5H)-Furanone

furanone

996

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

997

C₂H₄N₂O₂

Oxalamide

oxalamide

998

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

999

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1000

C₄H₅NO

3-Methylisoxazole

isox3m

1001

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1002

C₄H₅NS

4-Methylthiazole

c693958

1003

C₅H₆O

2-methylfuran

furan2m

1004

C₅H₆O

3-Methylfuran

furan3m

1005

C₅H₆S

Thiophene, 2-methyl-

c554143

1006

C₅H₆S

Thiophene, 3-methyl-

c616444

1007

C₄H₆O₂

2,3-Butanedione

c431038

1008

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1009

C₄H₆O₂

Crotonic Acid

crot

1010

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1011

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1012

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1013

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1014

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1015

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1016

C₄H₆OS

Vinyl sulfoxide

c1115157

1017

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1018

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1019

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1020

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1021

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1022

C₄H₇NO

2-Pyrrolidinone

c616455

1023

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1024

C₄H₇NO

Methacrylamide

c79390

1025

C₄H₇NO

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

c1120645

1026

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1027

C₃H₇ONO

Propyl nitrite

prono

1028

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1029

CH₃CH(NH₂)COOH

Alanine

alanine

1030

CH₃NHCH₂COOH

Sarcosine

sarcosine

1031

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1032

NH₂COOC₂H₅

Urethane

urethane

1033

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1034

C₅H₈O

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

c1487156

1035

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1036

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1037

C₄H₈O₂

1,3-Dioxane

dioxan13

1038

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1039

C₄H₈O₂

1,4-Dioxane

dioxan14

1040

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1041

C₄H₈OS

s-Ethyl thioacetate

c625605

1042

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1043

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1044

C₄H₉NO

Butanamide

c541355

1045

C₄H₉NO

Propanamide, 2-methyl-

c563837

1046

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1047

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1048

C₅H₁₀O

2-Pentanone

mpk

1049

C₅H₁₀O

Cyclopentanol

c96413

1050

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1051

C₅H₁₀O

Pentanal

pal

1052

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1053

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1054

C₅H₁₀S

Cyclopentanethiol

c1679078

1055

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1056

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1057

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1058

C₄H₁₀O₂

1,3-Butanediol

budiol13

1059

C₄H₁₀O₂

1,4-Butanediol

budiol14

1060

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1061

C₄H₁₀OS

Diethyl sulfoxide

c70291

1062

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1063

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1064

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1065

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1066

C₅H₁₂O

1-Pentanol

pentanol1

1067

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1068

C₅H₁₂O

2-Pentanol

peol2

1069

C₅H₁₂O

3-Pentanol

pentan3ol

1070

C₅H₁₂O

Butane, 1-methoxy-

meobu

1071

C₅H₁₂O

Propane, 1-ethoxy-

proet

1072

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1073

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1074

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1075

C₅H₁₂S

1-Pentanethiol

c110667

1076

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1077

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1078

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1079

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1080

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1081

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1082

C₅H₁₂S

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

c6163640

1083

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1084

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1085

B₂F₄

Diboron tetrafluoride

b2f4

1086

C₂F₄

Tetrafluoroethylene

c2f4

1087

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1088

C₂FCl₃

fluorotrichloroethene

c2fcl3

1089

C₂Cl₄

Tetrachloroethylene

c2cl4

1090

AsF₅

Arsenic pentafluoride

asf5

1091

PCl₅

Phosphorus pentachloride

pcl5

1092

SF₅

Sulfur pentafluoride

sf5

1093

SbCl₅

Antimony pentachloride

sbcl5

1094

BrF₅

bromine pentafluoride

brf5

1095

ClF₅

chlorinepentafluoride

clf5

1096

IF₅

pentafluoroiodine

if5

1097

CF₃CHO

trifluoroacetaldehyde

cf3cho

1098

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1099

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1100

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1101

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1102

CF₃COOH

trifluoroacetic acid

cf3cooh

1103

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1104

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1105

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1106

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1107

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1108

C₄H₈Cl₂

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

c2211678

1109

C₄H₈Cl₂

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

c4028562

1110

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1111

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1112

C₆H₅CH₂

benzyl radical

benzyl

1113

C₆H₅CH₃

toluene

1114

C₇H₈

cycloheptatriene

cht

1115

C₇H₈

Norbornadiene

norbor

1116

C₇H₈

Quadricyclane

qucy

1117

C₇H₁₂

Norbornane

nor

1118

C₇H₁₄

cycloheptane

c7h14

1119

C₇H₁₆

2-methylhexane

2mhex

1120

C₇H₁₆

3-methylhexane

hex3m

1121

C₇H₁₆

heptane

1122

C₆H₇N

2-Methylpyridine

1123

C₆H₅NH₂

aniline

1124

C₆H₁₃N

2-Methylpiperidine

pip2m

1125

C₆H₁₃N

cyclohexanamine

cham

1126

C₆H₁₅N

triethylamine

tea

1127

N₂O₅

Dinitrogen pentoxide

n2o5

1128

C₄H₂O₃

Maleic Anhydride

malan

1129

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1130

C₆H₅O

phenoxy radical

phenoxy

1131

C₅H₅NO

2(1H)-Pyridinone

c72762006

1132

C₅H₅NO

2(3H)-Pyridinone

c9000048

1133

C₅H₅NO

2(5H)-Pyridinone

c9000037

1134

C₅H₅NO

2-Pyridinol

c109104

1135

C₅H₅NO

3(2H)-Pyridinone

c9000004

1136

C₅H₅NO

3(4H)-Pyridinone

c9000026

1137

C₅H₅NO

3(6H)-Pyridinone

c9000015

1138

C₅H₅NO

3-Pyridinol

c109002

1139

C₅H₅NO

4(1H)-Pryidinone

c9000060

1140

C₅H₅NO

4(3H)-Pryidinone

c9000059

1141

C₅H₅NO

4-Pyridinol

c626642

1142

C₆H₅OH

phenol

1143

C₆H₆O

2,4-Cyclohexadienone

c24599573

1144

C₆H₅SH

Benzenethiol

phsh

1145

C₄H₈O₂S

Sulfolane

sulfolane

1146

CH(C₂H₃)₃

trivinyl methane

tvm

1147

C₆H₁₀O

cyclohexanone

chexo

1148

C₆H₁₂O

hexanal

c6h12o

1149

C₃H₇OC₃H₇

di-n-propyl ether

propr

1150

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1151

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1152

CF₃CHCl₂

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

cf3chcl2

1153

CHCl₂CClF₂

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

chcl2cclf2

1154

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1155

C₆H₅F

Fluorobenzene

bzf

1156

C₆H₅Cl

chlorobenzene

bzcl

1157

C₆H₅Br

bromobenzene

bzbr

1158

C₈H₆

Calicene

calicene

1159

C₆H₅CCH

phenylacetylene

phac

1160

C₈H₆

benzocyclobutadiene

bcbd

1161

C₈H₆

Pentalene

pentalene

1162

C₆H₅CHCH₂

Styrene

styrene

1163

C₈H₈

cyclooctatetraene

cot

1164

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1165

CH₃C₆H₄CH₃

meta-xylene

mxylene

1166

CH₃C₆H₄CH₃

paraxylene

pxylene

1167

C₈H₁₆

cyclooctane

cyclooct

1168

C₈H₁₈

Octane

c8h18

1169

C₆H₅CN

phenyl cyanide

phcn

1170

C₄O₄^--

squarate dianion

c4o4--

1171

S₈

Octasulfur

1172

C₆H₄O₂

parabenzoquinone

pbq

1173

C₄H₄N₂O₂

Uracil

uracil

1174

C₆H₅OCH₃

Anisole

anisole

1175

C₆H₁₂O₂

Methyl pivalate

c598981

1176

C₆H₁₂O₂

Hexanoic acid

hexa

1177

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1178

CF₂ClCF₂Cl

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

cf2clcf2cl

1179

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1180

CF₂ClCFCl₂

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

cf2clcfcl2

1181

CF₃CCl₃

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

cf3ccl3

1182

C₂F₆

hexafluoroethane

c2f6

1183

IF₇

Iodine heptafluoride

if7

1184

C₆H₄F₂

metadifluorobenzene

mdfb

1185

C₆H₄F₂

orthodifluorobenzene

odfb

1186

C₉H₈

Indene

indene

1187

C₉H₈

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

snt

1188

C₉H₁₂

n-propyl benzene

prbz

1189

C₅H₄N₄

purine

1190

C₈H₇N

Indole

indole

1191

C₆H₅NO₂

Nitrobenzene

c6h5no2

1192

C₆H₅COOH

benzoic acid

benzo

1193

CH₃COC₆H₅

acetophenone

acph

1194

C₃Cl₃N₃

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

c3cl3n3

1195

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1196

C₁₀H₁₆

adamantane

1197

C₆N₄

Tetracyanoethylene

tcne

1198

C₆N₄^-

tetracyanoethylene anion

tcne-

1199

C₄F₆

perfluorobutadiene

c4f6

1200

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1201

C₃F₈

perfluoropropane

c3f8

1202

Fe(CO)₅

Iron pentacarbonyl

ipc

1203

Fe(C₅H₅)₂

ferrocene

fecp2

1204

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1205

C₁₂H₈

Acenaphthylene

acenaph

1206

C₁₂H₁₀

biphenyl

1207

C₁₂H₁₀

Heptalene

heptalene

1208

C₆F₆

hexafluorobenzene

c6f6

1209

C₁₄H₁₀

Anthracene

anth

1210

C₁₄H₁₀

Phenanthrene

phenanthrene

1211

C₁₆H₁₀

Pyrene

pyrene

1212

C₁₈H₁₂

Tetracene

tetracene

1213

C₂₄H₁₂

Coronene

coronene

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