CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /6-311G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
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	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	CH	Methylidyne	²Π_1/2	C_∞v
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
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	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	P	Phosphorus atom	⁴S	K_h
84	V	Vanadium atom	⁴F	K_h
85	V⁺	Vanadium atom cation	⁵D	K_h
86	As	Arsenic atomic	⁴S	K_h
87	As^-	Arsenic anion	³P	K_h
88	As⁺	Arsenic cation	³P	K_h
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	AsH₄⁺	Arsonium
102	NH₄	Ammonium radical
103	NH₄⁺	ammonium cation	¹A₁	T_d
104	PH₄	Phosphoranyl radical
105	PH₄⁺	phosphonium cation
106	O	Oxygen atom	³S	K_h
107	S	Sulfur atom	³P	K_h
108	S	Sulfur atom
109	S^-	Sulfur atom anion	²P	K_h
110	S⁺	Sulfur atom cation	⁴S	K_h
111	Se	Selenium atom	³P	K_h
112	Se^-	Selenium atom anion	²P	K_h
113	Se⁺	Selenium atom cation	⁴S	K_h
114	OH	Hydroxyl radical	²Π	C_∞v
115	OH^-	hydroxide anion	¹Σ	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	HS	Mercapto radical	²Π	C_∞v
118	HS^-	mercapto anion	¹Σ	C_∞v
119	HS⁺	sulfur monohydride cation	³Σ	C_∞v
120	CrH	Chromium hydride	⁶Σ	C_∞v
121	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
122	HSe	Selenium monohydride	²Π	C_∞v
123	HSe^-	selenium monohydride anion	¹Σ	C_∞v
124	HSe⁺	selenium monohydride cation	³Σ	C_∞v
125	H₂O	Water	¹A₁	C_2v
126	H₂O^-	water anion	²A₁	C_2v
127	H₂O^-	water anion	²A^'	C_s
128	H₂O⁺	water cation	²B₁	C_2v
129	HDO	Water-d1	¹A₁	C_2v
130	H₂S	Hydrogen sulfide	¹A₁	C_2v
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	HI⁺	Hydrogen iodide cation
158	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
159	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
160	H₂I⁺	Iodonium
161	Ne	Neon atom	¹S	K_h
162	Ne	Neon atom
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	HeLi⁺	Helium Lithium cation
166	NeH	neon hydrogen	²Σ	C_∞v
167	ArH⁺	Argon hydride cation	¹Σ	C_∞v
168	KrH⁺	Protonated Krypton	¹Σ	C_∞v
169	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
170	NaLi	lithium sodium	¹Σ	C_∞v
171	Na₂	Sodium diatomic	¹Σ_g	D_∞h
172	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
173	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
174	NaK⁺	Sodium Potassium diatomic cation		1
175	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
176	BeMg	Beryllium Magnesium	¹Σ	C_∞v
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	Al₂H₆	dialane	¹A_G	D_2h
196	Ga₂H₆	digallane	¹A_G	D_2h
197	BeC	Beryllium Carbide	³Σ^-	C_∞v
198	BeC	Beryllium Carbide
199	CaC	Calcium monocarbide
200	AlC	Aluminum carbide	⁴Σ	C_∞v
201	BSi	Boron silicide	⁴Σ	C_∞v
202	BSi	Boron silicide	²Σ	C_∞v
203	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
204	C₂	Carbon diatomic	³Σ_g^-
205	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
206	SiC	silicon monocarbide	³Σ	C_∞v
207	SiC	silicon monocarbide	¹Σ	C_∞v
208	GeC	Germanium monocarbide	¹Σ	C_∞v
209	SiGe	Silicon Germanium
210	C₂H	Ethynyl radical	²Σ	C_∞v
211	C₂H^-	Ethynyl anion	¹Σ	C_∞v
212	C₂H₂	Acetylene	¹Σ_g	D_∞h
213	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
214	C₂H₂⁺	acetylene cation
215	H₂CC^-	vinylidene anion
216	HCCH^-	acetylene anion
217	HCCH^-	acetylene anion
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	Si₂H₂	disilyne
221	Si₂H₂	disilyne
222	CH₃Li	methyl lithium	¹A₁	C_3v
223	CH₂BH	methyleneborane	¹A₁	C_2v
224	C₂H₃	vinyl	²A^'	C_s
225	C₂H₃^-	vinyl anion	¹A^'	C_s
226	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
227	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
228	C₂H₄	Ethylene	¹A_g	D_2h
229	C₂H₄^-	Ethylene anion	²A_g	C_2h
230	C₂H₄⁺	Ethylene cation	²B₃	D₂
231	Si₂H₄	Disilene
232	Si₂H₄	Disilene
233	Si₂H₄	Disilene
234	CH₃BH₂	methylborane	¹A^'	C_s
235	C₂H₅	Ethyl radical	²A^'	C_s
236	C₂H₅^-	Ethyl anion	¹A^'	C_s
237	C₂H₆	Ethane	¹A_1g	D_3d
238	C₂H₆⁺	ethane cation	²A_g	C_i
239	Si₂H₆	disilane	¹E_u	D_3d
240	LiN	Lithium Nitride	³Σ	C_∞v
241	LiP	Lithium monophosphide
242	LiP	Lithium monophosphide
243	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
244	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
245	MgN	Magnesium Nitride
246	MgN	Magnesium Nitride
247	BP	Boron monophosphide	³Π	C_∞v
248	BP	Boron monophosphide	¹Σ	C_∞v
249	AlP	Aluminum monophosphide	³Σ	C_∞v
250	AlP	Aluminum monophosphide	³Π	C_∞v
251	AlP	Aluminum monophosphide	¹Σ	C_∞v
252	GaP	Gallium monophosphide	³Σ	C_∞v
253	GaP	Gallium monophosphide	¹Σ	C_∞v
254	GaAs	Gallium arsenide	³Π
255	GaAs	Gallium arsenide	¹Σ
256	BN	boron nitride	³Π	C_∞v
257	BN	boron nitride	¹Σ	C_∞v
258	CN	Cyano radical	²Σ	C_∞v
259	CN^-	cyanide anion	¹Σ	C_∞v
260	SiP	Silicon monophosphide	²Π	C_∞v
261	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
262	N₂	Nitrogen diatomic
263	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
264	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
265	PN	Phosphorus mononitride	¹Σ	C_∞v
266	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
267	HCN	Hydrogen cyanide	¹Σ	C_∞v
268	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
269	HNC⁺	hydrogen isocyanide cation
270	HCP⁺	Phosphaethyne cation
271	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
272	LiNH₂	lithium amide
273	HBNH	Boranimine	¹Σ	C_∞v
274	H₂NN	Isodiazene
275	N₂H₂	(E)-diazene	¹A_g	C_2h
276	N₂H₂	(Z)-Diazene	¹A₁	C_2v
277	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
278	CH₂NH	Methanimine	¹A^'	C_s
279	CH₂NH⁺	Methanimine cation
280	CHNH₂	aminomethylene
281	CHNH₂⁺	Aminocarbene cation
282	CH₂PH	Phosphaethene	¹A^'	C_s
283	BH₂NH₂	Boranamine
284	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
285	N₂H₄	Hydrazine	¹A	C₂
286	N₂H₄⁺	hydrazine cation	²A_G	C_2h
287	CH₃NH₂	methyl amine	¹A^'	C_s
288	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
289	SiH₃NH₂	Silane, amino
290	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
291	BH₃PH₃	borane phosphine
292	BH₃NH₃	borane ammonia	¹A₁	C_3v
293	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
294	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
295	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
296	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
297	N₂H₇⁺	ammonia ammonium dimer
298	LiO	lithium oxide	²Σ	C_∞v
299	LiS	Lithium monosulfide	²Π	C_∞v
300	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
301	NaO	sodium monoxide	²Σ	C_∞v
302	KO	Potassium monoxide	²Σ	C_∞v
303	KO⁺	Potassium monoxide cation	³Σ	C_∞v
304	NaS	Sodium sulfide	²Π	C_∞v
305	LiSe	Lithium monoselenide
306	CaO	Calcium monoxide	¹Σ	C_∞v
307	CaS	Calcium sulfide	¹Σ	C_∞v
308	BO	boron monoxide	²Σ	C_∞v
309	ScO	Scandium monoxide	²Σ	C_∞v
310	GaS	Gallium monosulfide
311	CO	Carbon monoxide	¹Σ	C_∞v
312	CO^-	carbon monoxide anion	²Π	C_∞v
313	CO⁺	carbon monoxide cation	²Σ	C_∞v
314	SiO	Silicon monoxide	¹Σ	C_∞v
315	SiS	silicon monosulfide	¹Σ	C_∞v
316	TiO	Titanium monoxide	³Δ	C_∞v
317	CSe	Carbon monoselenide	¹Σ	C_∞v
318	GeO	Germanium monoxide	¹Σ	C_∞v
319	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
320	GeS	Germanium monosulfide	¹Σ	C_∞v
321	SiSe	Silicon Monoselenide
322	SiSe⁺	Silicon Monoselenide cation
323	GeSe	Germanium monoselenide
324	NO	Nitric oxide	²Π	C_∞v
325	NO^-	nitric oxide anion	³Σ	C_∞v
326	NO⁺	nitric oxide cation	¹Σ	C_∞v
327	NS	Mononitrogen monosulfide	²Π	C_∞v
328	PO	Phosphorus monoxide	²Π	C_∞v
329	PS	phosphorus sulfide	²Σ	C_∞v
330	VO	Vanadium monoxide	⁴Σ^-
331	NSe	Nitrogen monoselenide	²Π	C_∞v
332	AsS	Arsenic monosulfide	²Π	C_∞v
333	PSe	Phosphorus monoselenide	²Π	C_∞v
334	AsSe	Arsenic monoselenide	²Π	C_∞v
335	O₂	Oxygen diatomic	³Σ_g	D_∞h
336	O₂^-	oxygen diatomic anion	²Π	D_∞h
337	O₂^--	dioxygen dianion
338	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
339	SO	Sulfur monoxide	³Σ	C_∞v
340	SO	Sulfur monoxide	¹Σ	C_∞v
341	SO⁺	sulfur monoxide cation	²Π	C_∞v
342	S₂	Sulfur diatomic	³Σ_g	D_∞h
343	SeO	Selenium monoxide	³Σ	C_∞v
344	Se₂	Selenium diatomic	³Σ_g	D_∞h
345	LiOH	lithium hydroxide	¹Σ	C_∞v
346	KOH	Potassium hydroxide	¹Σ	C_∞v
347	BeOH	beryllium monohydroxide	²A^'	C_s
348	BeOH	beryllium monohydroxide	²Σ	C_∞v
349	HBO	Boron hydride oxide	¹Σ	C_∞v
350	HBS	hydrogen boron sulfide	¹Σ	C_∞v
351	COH	Hydroxymethylidyne
352	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
353	HCO	Formyl radical	²A^'	C_s
354	HCO^-	formyl anion	¹A^'	C_s
355	HCO⁺	Formyl cation	¹Σ	C_∞v
356	HNO	Nitrosyl hydride	¹A^'	C_s
357	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
358	NOH	Hydroxyimidogen	³A^"	C_s
359	NOH⁺	O-protonated nitric oxide	²A^'	C_s
360	HO₂	Hydroperoxy radical	²A^"	C_s
361	HO₂⁺	Hydroperoxy cation	³A^"	C_s
362	HSO⁺	Sulfur Monoxide, S-protonated
363	SOH	Sulfur Hydroxide
364	SOH⁺	Sulfur Monoxide, protonated
365	H₂CO	Formaldehyde	¹A₁	C_2v
366	H₂CO^-	formaldehyde anion	²A^'	C_s
367	H₂CO^-	formaldehyde anion
368	H₂CO⁺	formaldehyde cation	²B₂	C_2v
369	H₂CS	Thioformaldehyde	¹A₁	C_2v
370	H₂CS^-	thioformaldehyde anion
371	H₂CS^-	thioformaldehyde anion
372	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
373	H₂CSe	Selenoformaldehyde
374	H₂NO	nitroxide	²B₁	C_2v
375	H₂NO	nitroxide	²A^'	C_s
376	H₂O₂	Hydrogen peroxide	¹A	C₂
377	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
378	H₂OO	water oxide
379	HOSH	hydrogen thioperoxide
380	H₂S₂	Disulfane	¹A	C₂
381	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
382	H₂Se₂	hydrogen diselenide
383	CH₂OH	Hydroxymethyl radical	²A	C₁
384	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
385	CH₃O^-	methoxy anion	¹A₁	C_3v
386	CH₃O⁺	Methoxy cation	³A₁	C_3v
387	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
388	NH₂OH	hydroxylamine	¹A^'	C_s
389	NH₂OH⁺	Hydroxylamine cation
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	LiI	Lithium Iodide
412	NaI	Sodium Iodide
413	LiF⁺	lithium fluoride cation	²Π	C_∞v
414	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
415	TiCl	Titanium Monochloride	⁴Σ	C_∞v
416	ZnF	Zinc monofluoride	²Σ	C_∞v
417	CaBr	Calcium monobromide
418	BF	Boron monofluoride	¹Σ	C_∞v
419	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
420	AlCl	Aluminum monochloride	¹Σ	C_∞v
421	ScF	Scandium monofluoride	¹Σ	C_∞v
422	GaF	Gallium monofluoride	¹Σ	C_∞v
423	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
424	AlBr	Aluminum monobromide
425	GaCl	Gallium monochloride	¹Σ_G	C_∞v
426	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
427	GaBr	Gallium monobromide
428	CF	Fluoromethylidyne	²Π	C_∞v
429	SiF	silicon monofluoride	²Π	C_∞v
430	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
431	SiCl	Clorosilylidyne	²Π	C_∞v
432	CBr	Carbon monobromide	²Π	C_∞v
433	GeF	Germanium monofluoride	²Π	C_∞v
434	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
435	GeCl	Germanium monochloride	²Π	C_∞v
436	GeCl⁺	Germanium monochloride cation
437	SiBr	Silicon monobromide	²Π	C_∞v
438	SiBr⁺	Silicon monobromide cation
439	NCl	nitrogen monochloride	³Σ	C_∞v
440	AsF	Arsenic monofluoride	³Σ	C_∞v
441	AsCl	Arsenic monochloride	³Σ	C_∞v
442	PBr	Phosphorus monobromide
443	FO	Oxygen monofluoride	²Π	C_∞v
444	ClO	Monochlorine monoxide	²Π	C_∞v
445	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
446	SF	Monosulfur monofluoride	²Π	C_∞v
447	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
448	SCl	sulfur monochloride	²Π	C_∞v
449	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
450	BrO	Bromine monoxide	²Π	C_∞v
451	BrO⁺	Bromine monoxide cation
452	SeF	Selenium monofluoride	²Π	C_∞v
453	SBr	Sulfur monobromide radical
454	SBr⁺	Sulfur monobromide cation
455	SeCl	Selenium monochloride	²Π	C_∞v
456	SeBr	Selenium monobromide
457	BrCl	Bromine monochloride	¹Σ	C_∞v
458	F₂	Fluorine diatomic	¹Σ_g	D_∞h
459	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
460	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
461	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
462	ClF⁺	clorine monofluoride cation	²Π	C_∞v
463	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
464	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
465	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
466	BrF	Bromine monofluoride	¹Σ	C_∞v
467	IF	Iodine monofluoride	¹Σ	C_∞v
468	Br₂	Bromine diatomic	¹Σ_g	D_∞h
469	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
470	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
471	ICl	Iodine monochloride	¹Σ	C_∞v
472	IBr	Iodine monobromide	¹Σ	C_∞v
473	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
474	HCF	Fluoromethylene	¹A^'	C_s
475	HCF	Fluoromethylene	³A^"	C_s
476	HSiF	fluorosilylene
477	HSiCl	Chlorosilylene
478	HSiBr	monobromosilylene
479	HOF	Hypofluorous acid	¹A^'	C_s
480	HOCl	hypochlorous acid	¹A^'	C_s
481	HOCl⁺	hypochlorous acid cation
482	HOBr	Hypobromous acid	¹A^'	C_s
483	F₂H⁺	Fluorine, protonated	¹A^'	C_s
484	ClFH⁺	Chlorine fluoride, F-protonated
485	FClH⁺	Chlorine fluoride, Cl-protonated
486	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
487	CH₂Br	bromomethyl radical
488	CH₂F	fluoromethyl radical	²A	C_s
489	CH₂F⁺	fluoromethyl cation
490	CH₂Cl⁺	chloromethyl cation
491	CH₂Cl	chloromethyl radical	²A^'	C_s
492	CH₂Cl	chloromethyl radical	²B₁	C_2v
493	NH₂Cl	chloramine	¹A^'	C_s
494	CH₃F⁺	methyl fluoride cation
495	CD₃F	methylfluoride-d3	¹A₁	C_3v
496	CH₃F	Methyl fluoride	¹A₁	C_3v
497	CH₃Cl	Methyl chloride	¹A₁	C_3v
498	CH₃Cl⁺	Methyl chloride cation
499	SiH₃F	monofluorosilane	¹A₁	C_3v
500	SiH₃Cl	chlorosilane	¹A₁	C₁

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

100

AsH₃⁺

Arsine cation

²A₁

C_3v

101

AsH₄⁺

Arsonium

102

NH₄

Ammonium radical

103

NH₄⁺

ammonium cation

¹A₁

T_d

104

PH₄

Phosphoranyl radical

105

PH₄⁺

phosphonium cation

106

Oxygen atom

³S

K_h

107

Sulfur atom

³P

K_h

108

Sulfur atom

109

S^-

Sulfur atom anion

²P

K_h

110

S⁺

Sulfur atom cation

⁴S

K_h

111

Selenium atom

³P

K_h

112

Se^-

Selenium atom anion

²P

K_h

113

Se⁺

Selenium atom cation

⁴S

K_h

114

Hydroxyl radical

²Π

C_∞v

115

OH^-

hydroxide anion

¹Σ

C_∞v

116

OH⁺

hydoxyl cation

³Σ

C_∞v

117

Mercapto radical

²Π

C_∞v

118

HS^-

mercapto anion

¹Σ

C_∞v

119

HS⁺

sulfur monohydride cation

³Σ

C_∞v

120

CrH

Chromium hydride

⁶Σ

C_∞v

121

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

122

HSe

Selenium monohydride

²Π

C_∞v

123

HSe^-

selenium monohydride anion

¹Σ

C_∞v

124

HSe⁺

selenium monohydride cation

³Σ

C_∞v

125

H₂O

Water

¹A₁

C_2v

126

H₂O^-

water anion

²A₁

C_2v

127

H₂O^-

water anion

²A^'

C_s

128

H₂O⁺

water cation

²B₁

C_2v

129

HDO

Water-d1

¹A₁

C_2v

130

H₂S

Hydrogen sulfide

¹A₁

C_2v

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

HI⁺

Hydrogen iodide cation

158

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

159

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

160

H₂I⁺

Iodonium

161

Neon atom

¹S

K_h

162

Neon atom

163

Krypton atom

¹S

K_h

164

Kr⁺

Krypton cation

²P

K_h

165

HeLi⁺

Helium Lithium cation

166

NeH

neon hydrogen

²Σ

C_∞v

167

ArH⁺

Argon hydride cation

¹Σ

C_∞v

168

KrH⁺

Protonated Krypton

¹Σ

C_∞v

169

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

170

NaLi

lithium sodium

¹Σ

C_∞v

171

Na₂

Sodium diatomic

¹Σ_g

D_∞h

172

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

173

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

174

NaK⁺

Sodium Potassium diatomic cation

175

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

176

BeMg

Beryllium Magnesium

¹Σ

C_∞v

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

Al₂H₆

dialane

¹A_G

D_2h

196

Ga₂H₆

digallane

¹A_G

D_2h

197

BeC

Beryllium Carbide

³Σ^-

C_∞v

198

BeC

Beryllium Carbide

199

CaC

Calcium monocarbide

200

AlC

Aluminum carbide

⁴Σ

C_∞v

201

BSi

Boron silicide

⁴Σ

C_∞v

202

BSi

Boron silicide

²Σ

C_∞v

203

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

204

C₂

Carbon diatomic

³Σ_g^-

205

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

206

SiC

silicon monocarbide

³Σ

C_∞v

207

SiC

silicon monocarbide

¹Σ

C_∞v

208

GeC

Germanium monocarbide

¹Σ

C_∞v

209

SiGe

Silicon Germanium

210

C₂H

Ethynyl radical

²Σ

C_∞v

211

C₂H^-

Ethynyl anion

¹Σ

C_∞v

212

C₂H₂

Acetylene

¹Σ_g

D_∞h

213

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

214

C₂H₂⁺

acetylene cation

215

H₂CC^-

vinylidene anion

216

HCCH^-

acetylene anion

217

HCCH^-

acetylene anion

218

Si₂H₂

disilyne

219

Si₂H₂

disilyne

220

Si₂H₂

disilyne

221

Si₂H₂

disilyne

222

CH₃Li

methyl lithium

¹A₁

C_3v

223

CH₂BH

methyleneborane

¹A₁

C_2v

224

C₂H₃

vinyl

²A^'

C_s

225

C₂H₃^-

vinyl anion

¹A^'

C_s

226

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

227

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

228

C₂H₄

Ethylene

¹A_g

D_2h

229

C₂H₄^-

Ethylene anion

²A_g

C_2h

230

C₂H₄⁺

Ethylene cation

²B₃

D₂

231

Si₂H₄

Disilene

232

Si₂H₄

Disilene

233

Si₂H₄

Disilene

234

CH₃BH₂

methylborane

¹A^'

C_s

235

C₂H₅

Ethyl radical

²A^'

C_s

236

C₂H₅^-

Ethyl anion

¹A^'

C_s

237

C₂H₆

Ethane

¹A_1g

D_3d

238

C₂H₆⁺

ethane cation

²A_g

C_i

239

Si₂H₆

disilane

¹E_u

D_3d

240

LiN

Lithium Nitride

³Σ

C_∞v

241

LiP

Lithium monophosphide

242

LiP

Lithium monophosphide

243

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

244

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

245

MgN

Magnesium Nitride

246

MgN

Magnesium Nitride

247

Boron monophosphide

³Π

C_∞v

248

Boron monophosphide

¹Σ

C_∞v

249

AlP

Aluminum monophosphide

³Σ

C_∞v

250

AlP

Aluminum monophosphide

³Π

C_∞v

251

AlP

Aluminum monophosphide

¹Σ

C_∞v

252

GaP

Gallium monophosphide

³Σ

C_∞v

253

GaP

Gallium monophosphide

¹Σ

C_∞v

254

GaAs

Gallium arsenide

³Π

255

GaAs

Gallium arsenide

¹Σ

256

boron nitride

³Π

C_∞v

257

boron nitride

¹Σ

C_∞v

258

Cyano radical

²Σ

C_∞v

259

CN^-

cyanide anion

¹Σ

C_∞v

260

SiP

Silicon monophosphide

²Π

C_∞v

261

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

262

N₂

Nitrogen diatomic

263

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

264

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

265

Phosphorus mononitride

¹Σ

C_∞v

266

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

267

HCN

Hydrogen cyanide

¹Σ

C_∞v

268

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

269

HNC⁺

hydrogen isocyanide cation

270

HCP⁺

Phosphaethyne cation

271

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

272

LiNH₂

lithium amide

273

HBNH

Boranimine

¹Σ

C_∞v

274

H₂NN

Isodiazene

275

N₂H₂

(E)-diazene

¹A_g

C_2h

276

N₂H₂

(Z)-Diazene

¹A₁

C_2v

277

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

278

CH₂NH

Methanimine

¹A^'

C_s

279

CH₂NH⁺

Methanimine cation

280

CHNH₂

aminomethylene

281

CHNH₂⁺

Aminocarbene cation

282

CH₂PH

Phosphaethene

¹A^'

C_s

283

BH₂NH₂

Boranamine

284

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

285

N₂H₄

Hydrazine

¹A

C₂

286

N₂H₄⁺

hydrazine cation

²A_G

C_2h

287

CH₃NH₂

methyl amine

¹A^'

C_s

288

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

289

SiH₃NH₂

Silane, amino

290

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

291

BH₃PH₃

borane phosphine

292

BH₃NH₃

borane ammonia

¹A₁

C_3v

293

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

294

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

295

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

296

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

297

N₂H₇⁺

ammonia ammonium dimer

298

LiO

lithium oxide

²Σ

C_∞v

299

LiS

Lithium monosulfide

²Π

C_∞v

300

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

301

NaO

sodium monoxide

²Σ

C_∞v

302

Potassium monoxide

²Σ

C_∞v

303

KO⁺

Potassium monoxide cation

³Σ

C_∞v

304

NaS

Sodium sulfide

²Π

C_∞v

305

LiSe

Lithium monoselenide

306

CaO

Calcium monoxide

¹Σ

C_∞v

307

CaS

Calcium sulfide

¹Σ

C_∞v

308

boron monoxide

²Σ

C_∞v

309

ScO

Scandium monoxide

²Σ

C_∞v

310

GaS

Gallium monosulfide

311

Carbon monoxide

¹Σ

C_∞v

312

CO^-

carbon monoxide anion

²Π

C_∞v

313

CO⁺

carbon monoxide cation

²Σ

C_∞v

314

SiO

Silicon monoxide

¹Σ

C_∞v

315

SiS

silicon monosulfide

¹Σ

C_∞v

316

TiO

Titanium monoxide

³Δ

C_∞v

317

CSe

Carbon monoselenide

¹Σ

C_∞v

318

GeO

Germanium monoxide

¹Σ

C_∞v

319

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

320

GeS

Germanium monosulfide

¹Σ

C_∞v

321

SiSe

Silicon Monoselenide

322

SiSe⁺

Silicon Monoselenide cation

323

GeSe

Germanium monoselenide

324

Nitric oxide

²Π

C_∞v

325

NO^-

nitric oxide anion

³Σ

C_∞v

326

NO⁺

nitric oxide cation

¹Σ

C_∞v

327

Mononitrogen monosulfide

²Π

C_∞v

328

Phosphorus monoxide

²Π

C_∞v

329

phosphorus sulfide

²Σ

C_∞v

330

Vanadium monoxide

⁴Σ^-

331

NSe

Nitrogen monoselenide

²Π

C_∞v

332

AsS

Arsenic monosulfide

²Π

C_∞v

333

PSe

Phosphorus monoselenide

²Π

C_∞v

334

AsSe

Arsenic monoselenide

²Π

C_∞v

335

O₂

Oxygen diatomic

³Σ_g

D_∞h

336

O₂^-

oxygen diatomic anion

²Π

D_∞h

337

O₂^--

dioxygen dianion

338

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

339

Sulfur monoxide

³Σ

C_∞v

340

Sulfur monoxide

¹Σ

C_∞v

341

SO⁺

sulfur monoxide cation

²Π

C_∞v

342

S₂

Sulfur diatomic

³Σ_g

D_∞h

343

SeO

Selenium monoxide

³Σ

C_∞v

344

Se₂

Selenium diatomic

³Σ_g

D_∞h

345

LiOH

lithium hydroxide

¹Σ

C_∞v

346

KOH

Potassium hydroxide

¹Σ

C_∞v

347

BeOH

beryllium monohydroxide

²A^'

C_s

348

BeOH

beryllium monohydroxide

²Σ

C_∞v

349

HBO

Boron hydride oxide

¹Σ

C_∞v

350

HBS

hydrogen boron sulfide

¹Σ

C_∞v

351

COH

Hydroxymethylidyne

352

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

353

HCO

Formyl radical

²A^'

C_s

354

HCO^-

formyl anion

¹A^'

C_s

355

HCO⁺

Formyl cation

¹Σ

C_∞v

356

HNO

Nitrosyl hydride

¹A^'

C_s

357

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

358

NOH

Hydroxyimidogen

³A^"

C_s

359

NOH⁺

O-protonated nitric oxide

²A^'

C_s

360

HO₂

Hydroperoxy radical

²A^"

C_s

361

HO₂⁺

Hydroperoxy cation

³A^"

C_s

362

HSO⁺

Sulfur Monoxide, S-protonated

363

SOH

Sulfur Hydroxide

364

SOH⁺

Sulfur Monoxide, protonated

365

H₂CO

Formaldehyde

¹A₁

C_2v

366

H₂CO^-

formaldehyde anion

²A^'

C_s

367

H₂CO^-

formaldehyde anion

368

H₂CO⁺

formaldehyde cation

²B₂

C_2v

369

H₂CS

Thioformaldehyde

¹A₁

C_2v

370

H₂CS^-

thioformaldehyde anion

371

H₂CS^-

thioformaldehyde anion

372

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

373

H₂CSe

Selenoformaldehyde

374

H₂NO

nitroxide

²B₁

C_2v

375

H₂NO

nitroxide

²A^'

C_s

376

H₂O₂

Hydrogen peroxide

¹A

C₂

377

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

378

H₂OO

water oxide

379

HOSH

hydrogen thioperoxide

380

H₂S₂

Disulfane

¹A

C₂

381

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

382

H₂Se₂

hydrogen diselenide

383

CH₂OH

Hydroxymethyl radical

²A

C₁

384

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

385

CH₃O^-

methoxy anion

¹A₁

C_3v

386

CH₃O⁺

Methoxy cation

³A₁

C_3v

387

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

388

NH₂OH

hydroxylamine

¹A^'

C_s

389

NH₂OH⁺

Hydroxylamine cation

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

LiI

Lithium Iodide

412

NaI

Sodium Iodide

413

LiF⁺

lithium fluoride cation

²Π

C_∞v

414

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

415

TiCl

Titanium Monochloride

⁴Σ

C_∞v

416

ZnF

Zinc monofluoride

²Σ

C_∞v

417

CaBr

Calcium monobromide

418

Boron monofluoride

¹Σ

C_∞v

419

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

420

AlCl

Aluminum monochloride

¹Σ

C_∞v

421

ScF

Scandium monofluoride

¹Σ

C_∞v

422

GaF

Gallium monofluoride

¹Σ

C_∞v

423

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

424

AlBr

Aluminum monobromide

425

GaCl

Gallium monochloride

¹Σ_G

C_∞v

426

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

427

GaBr

Gallium monobromide

428

Fluoromethylidyne

²Π

C_∞v

429

SiF

silicon monofluoride

²Π

C_∞v

430

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

431

SiCl

Clorosilylidyne

²Π

C_∞v

432

CBr

Carbon monobromide

²Π

C_∞v

433

GeF

Germanium monofluoride

²Π

C_∞v

434

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

435

GeCl

Germanium monochloride

²Π

C_∞v

436

GeCl⁺

Germanium monochloride cation

437

SiBr

Silicon monobromide

²Π

C_∞v

438

SiBr⁺

Silicon monobromide cation

439

NCl

nitrogen monochloride

³Σ

C_∞v

440

AsF

Arsenic monofluoride

³Σ

C_∞v

441

AsCl

Arsenic monochloride

³Σ

C_∞v

442

PBr

Phosphorus monobromide

443

Oxygen monofluoride

²Π

C_∞v

444

ClO

Monochlorine monoxide

²Π

C_∞v

445

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

446

Monosulfur monofluoride

²Π

C_∞v

447

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

448

SCl

sulfur monochloride

²Π

C_∞v

449

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

450

BrO

Bromine monoxide

²Π

C_∞v

451

BrO⁺

Bromine monoxide cation

452

SeF

Selenium monofluoride

²Π

C_∞v

453

SBr

Sulfur monobromide radical

454

SBr⁺

Sulfur monobromide cation

455

SeCl

Selenium monochloride

²Π

C_∞v

456

SeBr

Selenium monobromide

457

BrCl

Bromine monochloride

¹Σ

C_∞v

458

F₂

Fluorine diatomic

¹Σ_g

D_∞h

459

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

460

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

461

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

462

ClF⁺

clorine monofluoride cation

²Π

C_∞v

463

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

464

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

465

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

466

BrF

Bromine monofluoride

¹Σ

C_∞v

467

Iodine monofluoride

¹Σ

C_∞v

468

Br₂

Bromine diatomic

¹Σ_g

D_∞h

469

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

470

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

471

ICl

Iodine monochloride

¹Σ

C_∞v

472

IBr

Iodine monobromide

¹Σ

C_∞v

473

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

474

HCF

Fluoromethylene

¹A^'

C_s

475

HCF

Fluoromethylene

³A^"

C_s

476

HSiF

fluorosilylene

477

HSiCl

Chlorosilylene

478

HSiBr

monobromosilylene

479

HOF

Hypofluorous acid

¹A^'

C_s

480

HOCl

hypochlorous acid

¹A^'

C_s

481

HOCl⁺

hypochlorous acid cation

482

HOBr

Hypobromous acid

¹A^'

C_s

483

F₂H⁺

Fluorine, protonated

¹A^'

C_s

484

ClFH⁺

Chlorine fluoride, F-protonated

485

FClH⁺

Chlorine fluoride, Cl-protonated

486

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

487

CH₂Br

bromomethyl radical

488

CH₂F

fluoromethyl radical

²A

C_s

489

CH₂F⁺

fluoromethyl cation

490

CH₂Cl⁺

chloromethyl cation

491

CH₂Cl

chloromethyl radical

²A^'

C_s

492

CH₂Cl

chloromethyl radical

²B₁

C_2v

493

NH₂Cl

chloramine

¹A^'

C_s

494

CH₃F⁺

methyl fluoride cation

495

CD₃F

methylfluoride-d3

¹A₁

C_3v

496

CH₃F

Methyl fluoride

¹A₁

C_3v

497

CH₃Cl

Methyl chloride

¹A₁

C_3v

498

CH₃Cl⁺

Methyl chloride cation

499

SiH₃F

monofluorosilane

¹A₁

C_3v

500

SiH₃Cl

chlorosilane

¹A₁

C₁

501

CH₃Br

methyl bromide

¹A₁

C_3v

502

GeH₃F

monofluorogermane

503

GeH₃Cl

monochlorogermane

504

SiH₃Br

bromosilane

¹A₁

C_3v

505

NH₃Cl⁺

protonated monochloroammonia

506

CH₃ClH⁺

methyl chloride, protonated

507

NH₄Cl

Ammonium chloride

508

LiNe⁺

Lithium Neon cation

509

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

510

Ar₂

Argon diatomic

¹S_g

D_∞h

511

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

512

Li₃

Lithium trimer

²B₂

C_2v

513

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

514

C₃

carbon trimer

¹Σ_g

D_∞h

515

C₃

carbon trimer

¹A₁

C_2v

516

SiC₂

Silicon dicarbide

517

C₃H₃

cyclopropenyl radical

²A^'

C_s

518

C₃H₄

cyclopropene

¹A₁

C_2v

519

CH₂CCH₂

allene

¹A₁

D_2d

520

CH₃CCH

propyne

¹A^'

C_3v

521

C₃H₅

Allyl radical

²A₂

C_2v

522

C₃H₅

Allyl radical

²A^"

C_s

523

C₃H₆

Cyclopropane

¹A₁^'

D_3h

524

CH₂CHCH₃

Propene

¹A^'

C_s

525

C₃H₇

n-Propyl radical

²A^"

C₁

526

C₃H₇⁺

cyclopropane, protonated

527

CH₃CHCH₃

Isopropyl radical

²A

C₂

528

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

529

C₃H₈

Propane

¹A₁

C_2v

530

Si₃H₈

trisilane

531

LiCN

lithium cyanide

¹Σ

C*V LiCN

532

LiCN

lithium cyanide

¹A^'

C_s

533

LiCN

lithium cyanide

¹Σ

C*V LiNC

534

NaCN

Sodium Cyanide

¹Σ

C_∞v

535

NaCN

Sodium Cyanide

¹A

C_s

536

NaCN

Sodium Cyanide

¹Σ

C_∞v

537

KCN

Potassium cyanide

¹Σ

C_∞v

538

KCN

Potassium cyanide

¹Σ

C_∞v

539

KCN

Potassium cyanide

¹A^'

C_s

540

ZnCN

Zinc monocyanide

²Σ

C_∞v

541

ZnNC

Zinc isocyanide

²Σ

C_∞v

542

AlCN

Aluminum monocyanide

543

AlNC

Aluminum isocyanide

544

CNN

Diazocarbene

545

N₃

azide radical

²Π_g

D_∞h

546

N₃⁺

azide cation

³Σ_g

D_∞h

547

N₃⁺

azide cation

³Σ

C_∞v

548

HCCN

cyanomethylene

³A^"

C_s

549

HCCN

cyanomethylene

³Σ

C_∞v

550

HCCN

cyanomethylene

551

HN₃

hydrogen azide

¹A^'

C_s

552

HN₃⁺

Hydrazoic acid cation

553

HNCNH

diiminomethane

¹A

C₂

554

NH₂CN

cyanamide

¹A₁

C_2v

555

HNNNH⁺

1,2-Triazadienium

556

NH₂NN⁺

hydrazoic acid, protonated

557

CH₃CN

Acetonitrile

¹A₁

C_3v

558

CH₃CN^-

acetonitrile anion

²E

C_3v

559

CH₃CN^-

acetonitrile anion

²A^'

C_s

560

CHNCH₂

2H-Azirine

561

CHNHCH

1H-Azirine

562

H₂CCNH

Ethenimine

563

H₂CNCH

methyleneaminomethylene

564

HCCNH₂

Ethynamine

565

HCNCH₂⁺

2H-Azirine cation

566

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

567

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

568

NH₂CNH⁺

cyanamide, cn protonated

569

NH₃CN⁺

cyanamide, amine protonated

570

CH₂CHNH

vinylazine

²A^"

CS cis

571

CH₂CHNH

vinylazine

²A^"

CS trans

572

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

573

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

574

CH₃CH₂NH₂

Ethylamine

575

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

576

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

577

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

578

Li₂O

dilithium oxide

¹Σ_g

D_∞h

579

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

580

Li₂S

dilithium sulfide

¹A₁

C_2v

581

Na₂O

disodium monoxide

¹Σ_g

Linear

582

Na₂O

disodium monoxide

¹A₁

C_2v

583

Na₂S

Sodium sulfide

584

Na₂S

Sodium sulfide

585

LiO₂

Lithium dioxide

586

NaO₂

Sodium superoxide

587

CCO

Dicarbon monoxide

³Σ

C_∞v

588

CCO

Dicarbon monoxide

¹Π

C_∞v

589

NCO

isocyanato radical

²Π

C_∞v

590

N₂O

Nitrous oxide

¹Σ

C_∞v

591

N₂O^-

Nitrous oxide anion

²A^'

C_s

592

CO₂

Carbon dioxide

¹Σ_g

D_∞h

593

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

594

OCS

Carbonyl sulfide

¹Σ

C_∞v

595

CS₂

Carbon disulfide

¹Σ_g

D_∞h

596

CS₂^-

Carbon disulfide anion

²A₁

C_2v

597

TiO₂

Titanium dioxide

¹A₁

C_2v

598

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

599

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

600

OCSe

Carbonyl selenide

¹Σ

C_∞v

601

SCSe

Carbon sulfide selenide

602

CSe₂

Carbon diselenide

¹A₁

D_∞h

603

NO₂

Nitrogen dioxide

²A₁

C_2v

604

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

605

NSO

sulfinyl amidogen

606

SNO

Nitrogen oxide sulfide

607

O₃

Ozone

¹A₁

C_s

608

SO₂

Sulfur dioxide

¹A₁

C_2v

609

SSO

Disulfur monoxide

¹A^'

C_s

610

S₃

Sulfur trimer

¹A₁

C_2v

611

S₃

Sulfur trimer

612

S₃⁺

Sulfur trimer cation

²B₂

C_2v

613

SeO₂

Selenium dioxide

¹A₁

C_2v

614

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

615

HCCO

ketenyl radical

²Π

C_∞v

616

HCCO

ketenyl radical

²A^"

C_s

617

HCNO

fulminic acid

¹Σ

C_∞v

618

HCNO

fulminic acid

¹A^'

C_s

619

HNCS

Isothiocyanic acid

620

HSCN

thiocyanic acid

¹A^'

C_s

621

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

622

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

623

HOCO

Hydrocarboxyl radical

¹A^'

cis

624

HOCO

Hydrocarboxyl radical

¹A^'

trans

625

O₃H⁺

protonated ozone

¹A^'

C_s

626

O₃H⁺

protonated ozone

627

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

628

C₂H₂O

Oxirene

¹A₁

C_2v

629

CH₂CO

Ketene

¹A₁

C_2v

630

CH₂CS

Thioketene

631

Be(OH)₂

Beryllium hydroxide

632

Be(OH)₂

Beryllium hydroxide

633

NH₂NO

Nitrosamide

¹A

C₁

634

H₂COO

Dioxymethyl radical

²A^'

C_s

635

H₂COO⁺

dioxymethyl cation

²A^'

C_s

636

HCOOH

Formic acid

¹A^'

C_s

637

HCOOH

Formic acid

638

HSSSH

trisulfane

¹A^'

C_s

639

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

640

BH₃CO

Borane carbonyl

¹A₁

C_3v

641

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

642

CH₂COH⁺

ketene, protonated

643

CH₂NOH

formaldoxime

¹A^'

C_s

644

CH₃NO

nitrosomethane

¹A^'

C_s

645

CHONH₂

formamide

¹A^'

Planar

646

CHONH₂

formamide

¹A

Non-Planar

647

CNOH₃

1,2-oxaziridine

¹A

C₁

648

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

649

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

650

CHSNH₂

thioformamide

651

NHCHSH

Methanimidothioic acid

652

C₂H₄O

Ethylene oxide

¹A₁

C_2v

653

C₂H₄O⁺

ethylene oxide cation

654

CH₃CHO

Acetaldehyde

¹A^'

C_s

655

CH₃CHO⁺

acetaldehyde cation

656

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

657

C₂H₄S

Thiirane

¹A₁

C_2v

658

CH₂CHSH

Ethenethiol

659

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

660

NH₂CHOH⁺

Formamide, O-protonated

661

CH₃SSH

Hydrogen methyl disulfide

662

HSCH₂SH

Methanedithiol

663

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

664

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

665

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

666

NH₂CH₂OH

aminomethanol

667

CH₃CH₂OH

Ethanol

¹A^'

C_s

668

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

669

CH₃CH₂SH

ethanethiol

¹A^'

C_s

670

CH₃CH₂SH

ethanethiol

¹A

C₁

671

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

672

CH₃SCH₃⁺

dimethyl sulfide cation

673

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

674

CuF₂

Copper difluoride

²Π_g

D_∞h

675

CNF

iso cyanogen fluoride

¹Σ

C_∞v

676

BrCN

Cyanogen bromide

¹Σ

C_∞v

677

ICN

Cyanogen iodide

¹Σ

C_∞v

678

FBO

Boron monofluoride monoxide

679

BeBr₂

Beryllium bromide

680

CaBr₂

Calcium dibromide

681

FCO

Carbonyl fluoride

²A^'

C_s

682

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

683

ClCO

carbonyl monochloride

²A^'

C_s

684

BF₂

Boron difluoride radical

²A₁

C_2v

685

FNO

Nitrosyl fluoride

¹A^'

C_s

686

ClNO

Nitrosyl chloride

¹A^'

C_s

687

FNS

Thionitrosyl fluoride

¹A^'

C_s

688

FSN

Thiazyl fluoride

¹A^'

C_s

689

OPCl

Phosphorus oxychloride

690

CF₂

Difluoromethylene

¹A₁

D_∞h

691

CFCl

chlorofluoromethylene

¹A^'

C_s

692

SiF₂

Silicon difluoride

¹A₁

C_2v

693

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

694

GeCl₂

Germanium dichloride

¹A₁

C_2v

695

CBr₂

dibromomethylene

¹A₁

C_2v

696

CBr₂

dibromomethylene

³B₁

C_2v

697

FOO⁺

Fluorine dioxide cation

698

OClO

Chlorine dioxide

²B₁

D_∞h

699

OClO^-

Chlorine dioxide anion

¹A^'

C_s

700

ClSO

Sulfur chloride oxide

²A^"

C_s

701

BrOO

Bromine dioxide

702

OBrO

Bromine dioxide radical

²B₁

C_2v

703

PF₂

Phosphorus difluoride

704

PF₂⁺

Phosphorus difluoride cation

705

FClO

chlorosyl fluoride

¹A^'

C_s

706

ClOF

Chlorine hypofluorite

¹A^'

C_s

707

SF₂

sulfur difluoride

¹A₁

C_2v

708

SeF₂

Selenium difluoride

709

SeCl₂

Selenium Dichloride

710

SBr₂

Sulfur dibromide

711

SeBr₂

Selenium dibromide

712

Br₃^-

tribromide anion

713

SFCl

Sulfur chloride fluoride

714

HCCF

Fluoroacetylene

¹Σ

C_∞v

715

HCCCl

Chloroacetylene

¹Σ

C_∞v

716

HCCBr

bromoacetylene

¹Σ

C_∞v

717

HFCO⁺

formyl fluoride cation

²A^'

C_s

718

CHCl₂

dichloromethyl radical

²B₁

C_2v

719

CHCl₂

dichloromethyl radical

²A^'

C_s

720

CHF₂

difluoromethyl radical

²A

C_s

721

CHF₂⁺

difluoromethyl cation

722

CHFCl

Chlorofluoromethyl radical

723

CHFCl⁺

Chlorofluoromethyl cation

724

CHCl₂⁺

dichloromethyl cation

725

CHBr₂

dibromomethyl radical

726

NHF₂

difluoramine

727

NHCl₂

dichloroamine

728

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

729

SiH₂F₂

difluorosilane

730

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

731

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

732

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

733

CH₂FI

fluoroiodomethane

734

CH₂Br₂

dibromomethane

¹A₁

C_2v

735

CH₂I₂

Diiodomethane

736

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

737

CH₃MgBr

Methyl Magnesium Bromide

738

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

739

CH₂FOH

fluoromethanol

740

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

741

CHClCH₃

1-chloroethyl radical

²A

C₁

742

C₂H₅Br

Ethyl bromide

¹A^'

C_s

743

C₂H₅I

Ethyl iodide

744

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

745

C₄

Carbon tetramer

³Σ_g

D_∞h

746

C₄

Carbon tetramer

747

C₄H₂

Diacetylene

¹Σ_g

D_∞h

748

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

749

C₄H₄

Tetrahedrane

750

C₄H₆

1-Methylcyclopropene

¹A

C₁

751

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

752

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

753

C₄H₈

methylcyclopropane

¹A^'

C_s

754

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

755

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

756

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

757

Li₃N

trilithium nitride

¹A^'

D_3h

758

Li₃N

trilithium nitride

¹A₁

C_3v

759

C₂N₂

Cyanogen

¹Σ_g

D_∞h

760

As₄

Arsenic tetramer

¹A₁

T_d

761

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

762

H₂CNCN

cyanamide, methylene

763

HNCCNH

Ethenediimine

764

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

765

CH₃N₃

methyl azide

¹A^'

C_s

766

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

767

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

768

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

769

C₂H₅CN

ethyl cyanide

¹A^'

C_s

770

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

771

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

772

H₂NCHCHNH₂

diaminoethylene

773

CH₇N₃

triaminomethane

774

C₄H₈

cyclobutane

¹A₁

D_2d

775

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

776

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

777

N(SiH₃)₃

trisilylamine

778

(CH₃)₃NH⁺

protonated trimethyl amine

779

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

780

K₂O₂

dipotassium dioxide

781

C₃O

Tricarbon monoxide

¹Σ

C_∞v

782

ONNO

NO dimer

¹A_g

trans C2H

783

ONNO

NO dimer

¹A₁

cis C2V

784

S₂N₂

Disulfur dinitride

¹A_G

D_2h

785

CS₃^--

Carbonotrithioate

786

NO₃^-

nitrate anion

¹A₁^'

D_3h

787

SO₃

Sulfur trioxide

¹A₁^'

D_3h

788

SO₃^--

Sulfate dianion

789

S₄

Sulfur tetramer

790

S₄

Sulfur tetramer

791

S₄

Sulfur tetramer

792

HNO₃

Nitric acid

¹A^'

C_s

793

NH₂NO₂

nitramide

¹A^'

C_s

794

C₃H₂O

Propadienal

795

C₃H₂O

Propadienal

796

C₂H₂O₂

Ethanedial

¹A_g

C_2h

797

H₂SO₃

Sulfurous acid

¹A^'

C_s

798

C₂H₃NO

Nitrosoethylene

799

CH₃NCO

methylisocyante

800

HOCH₂CN

cyanomethanol

801

CH₃NO₂

Methane, nitro-

¹A^'

C_s

802

NH₂COOH

Carbamic acid

¹A^'

C_s

803

NH₂COOH

Carbamic acid

¹A

C₁

804

H₃AlO₃

Aluminum hydroxide

805

CH₂CHCHO

Acrolein

¹A^'

C_s

806

CH₂CHCHO

Acrolein

807

NH₂CONH₂

Urea

¹A₁

C_2v

808

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

809

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

810

CH₃COCH₂

Acetonyl radical

²A^"

C_s

811

CH₂C(OH)NH₂

1-amino vinyl alchohol

812

CH₃C(OH)=NH

Ethaninidic acid

813

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

814

HCONHCH₃

N-methylformamide

¹A^'

CS cis

815

HCONHCH₃

N-methylformamide

¹A^'

CS trans

816

CH₃CSNH₂

Ethanethioamide

817

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

818

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

819

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

820

C₃H₅OH

Cyclopropanol

¹A

C₁

821

C₃H₆O

2-Propen-1-ol

¹A

C₁

822

C₃H₆O

Acetone enol

¹A^'

C_s

823

C₃H₆O

Oxetane

¹A₁

C_2v

824

C₃H₆O

Oxetane

¹A^'

C_s

825

CH₃CH₂CHO

Propanal

¹A^'

C_s

826

CH₃COCH₃

Acetone

¹A₁

C_2v

827

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

828

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

829

C₃H₇OH

1-Propanol

830

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

831

Li₂F₂

Lithium fluoride dimer

832

FNO₂

Nitryl fluoride

¹A₁

C_2v

833

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

834

ClONO

chlorine nitrite

¹A^'

CS cis

835

CF₂O

Carbonic difluoride

¹A₁

C_2v

836

CF₂O⁺

Carbonic difluoride cation

837

BF₃⁺

boron trifluoride cation

²B₂

C_2v

838

BF₃⁺

boron trifluoride cation

839

BClF₂

Chlorodifluoroborane

840

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

841

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

842

BCl₃⁺

Boron Trichloride cation

843

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

844

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

845

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

846

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

847

CF₂Cl

difluorochloromethyl radical

848

SiF₃

Silicon trifluoride radical

²A₁

C_3v

849

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

850

CFCl₂

dichlorofluoromethyl radical

851

CBr₃

tribromomethyl radical

852

ClO₂F

Chloryl fluoride

¹A^'

C_s

853

ClOOCl

Dichlorine dioxide

¹A

C₂

854

SSCl₂

Thiothionyl chloride

855

NF₃

Nitrogen trifluoride

¹A₁

C_3v

856

NCl₃

nitrogen trichloride

¹A₁

C_3v

857

AsCl₃

Arsenous trichloride

¹A₁

C_3v

858

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

859

NI₃

Nitrogen triiodide

860

PI₃

Phosphorus triiodide

861

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

862

ClF₃

Chlorine trifluoride

¹A₁

C_2v

863

HClO₃

Chloric Acid

¹A^'

C_s

864

HClO₃

Chloric Acid

¹A

C₁

865

CHF₃

Methane, trifluoro-

¹A₁

C_3v

866

SiHF₃

trifluorosilane

867

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

868

CHFClBr

fluorochlorobromomethane

¹A

C₁

869

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

870

CHBr₂F

dibromofluoromethane

871

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

872

AsF₃H⁺

Arsenic trifluoride, protonated

873

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

874

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

875

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

876

CHBrCHBr

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

877

CHBrCHBr

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

878

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

879

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

880

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

881

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

882

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

883

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

884

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

885

CH₂BrCH₂Cl

1-bromo-2-chloroethane

886

CH₂BrCH₂Cl

1-bromo-2-chloroethane

887

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

888

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

889

CH₂CHCH₂F

Allyl Fluoride

890

CH₂CHCH₂F

Allyl Fluoride

891

CH₃CHCHF

trans-1-Fluoro-1-propene

892

CH₂FCH₂OH

2-fluoroethanol

893

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

894

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

895

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

896

CH₂FCH₂CH₃

1-Fluoropropane

897

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

898

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

899

B₅H₉

pentaborane9

900

C₅H₄

pentatetraene

901

C₅H₆

Propellane

¹A₁

D_3h

902

C₅H₈

Bicyclo[1.1.1]pentane

903

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

904

CH₂N₄

1H-Tetrazole

¹A^'

C_s

905

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

906

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

907

C₄H₄N

pyrrolide radical

²A₂

C_2v

908

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

909

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

910

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

911

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

912

C₄H₅N

Pyrrole

¹A₁

C_2v

913

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

914

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

915

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

916

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

917

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

918

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

919

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

920

B₂O₃

diboron trioxide

921

B₂O₃

diboron trioxide

922

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

923

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

924

HSO₄^-

bisulfate anion

¹A^'

C_s

925

CHOOCHO

diformyl ether

926

C₃H₃NO

Isoxazole

¹A^'

C_s

927

C₃H₃NO

Oxazole

¹A^'

C_s

928

C₃H₃NS

Thiazole

929

C₄H₄O

Furan

¹A₁

C₂

930

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

931

C₄H₄Se

selenophene

932

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

933

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

934

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

935

CH₂CHSCHCH₂

Divinyl sulfide

936

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

937

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

938

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

939

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

940

C₄H₁₀O

1-Butanol

¹A^'

C_s

941

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

942

C₄H₁₀O

Methyl propyl ether

¹A

C₁

943

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

944

C₄H₉SH

1-Butanethiol

945

BrONO₂

Bromine nitrate

¹A^'

C_s

946

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

947

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

948

TiF₄

Titanium tetrafluoride

¹A₁

T_d

949

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

950

GeF₄

Germanium tetrafluoride

¹A₁

T_d

951

CCl₄

Carbon tetrachloride

¹A₁

T_d

952

CBrCl₂F

bromodichlorofluoromethane

953

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

954

CBr₂ClF

dibromochlorofluoromethane

955

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

956

CCl₃I

trichloroiodomethane

957

CFBr₃

fluorotribromomethane

¹A₁

C_3v

958

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

959

CBr₄

Carbon tetrabromide

¹A₁

T_d

960

SiBr₄

Silicon tetrabromide

¹A₁

T_d

961

GeBr₄

Germanium tetrabromide

962

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

963

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

964

SeF₄

Selenium tetrafluoride

965

SCl₄

Sulfur tetrachloride

966

CH₂ClCCCl

1,3-dichloropropyne

967

CHCl₂CCH

3,3-dichloropropyne

968

CHCl₂CHO

dichloroacetaldehyde

969

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

970

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

971

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

972

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

973

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

974

CH₂FCH₂CH₂F

1,3-difluoropropane

975

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

976

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

977

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

978

C₂H₂N₂O

Furazan

979

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

980

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

981

C₆H₂

hexatriyne

¹Σ_g

D_∞h

982

C₆H₆

Prismane

983

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

984

C₆H₆

Benzene

¹A_1g

D_6h

985

C₆H₆

Benzvalene

¹A₁

C_2v

986

C₆H₆

Dewar Benzene

987

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

988

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

989

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

990

C₆H₈

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

¹A^'

C_2h

991

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

992

C₆H₁₀

3-Hexyne

¹A₁

C_2v

993

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

994

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

995

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

996

C₆H₁₂

hex-1-ene

¹A^'

C_s

997

N₃P₃

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

998

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

999

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1000

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1001

C₃H₂O₃

vinylene carbonate

1002

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1003

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1004

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1005

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1006

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1007

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1008

C₅H₆O

2H-Pyran

1009

C₅H₆O

Pentadienal

1010

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1011

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1012

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1013

C₅H₈O

Cyclopentanone

¹A

C₂

1014

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1015

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1016

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1017

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1018

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1019

C₄F₂

difluorobutadiyne

1020

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1021

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1022

C₂ClF₃

Ethene, chlorotrifluoro-

1023

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1024

CFClCClF

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

¹A_G

C_2h

1025

CFClCFCl

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

¹A₁

C_2v

1026

C₂Br₄

tetrabromoethene

1027

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1028

SiF₅^-

silicon pentafluoride anion

1029

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1030

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1031

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1032

IF₅

pentafluoroiodine

1033

CHFClCHClF

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

¹A_G

C_i

1034

CHFClCHFCl

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

¹A

C₂

1035

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1036

CHCl₂CHCl₂

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

1037

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1038

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1039

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1040

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1041

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1042

C₄H₈O₂

Butanoic acid

¹A

C₁

1043

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1044

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1045

CH(CN)₃

tricyanomethane

1046

HN=C=C(CN)₂

Dicyanoketenimine

1047

C₅H₄O₂

furfural

¹A^'

OCCO cis

1048

C₅H₄O₂

furfural

¹A^'

OCCO trans

1049

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1050

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1051

C₅H₈O₂

Acetylacetone

¹A

C₂

1052

C₇H₁₀

Norbornene

1053

C₆H₁₂O

Oxepane

1054

F₂CCCF₂

tetrafluoroallene

1055

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1056

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1057

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1058

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1059

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1060

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1061

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1062

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1063

C₈H₆

Calicene

¹A₁

C_2v

1064

C₈H₈

cubane

¹A_1G

O_h

1065

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1066

C₈H₁₆

cyclooctane

¹A₁

D_4d

1067

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1068

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1069

S₄N₄

Tetrasulfur tetranitride

1070

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1071

C₅H₉NO₂

Proline

¹A

C₁

1072

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1073

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1074

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1075

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1076

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1077

C₆H₄Cl₂

1,4-dichlorobenzene

1078

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1079

C₉H₂₀

Nonane

¹A₁

C_2v

1080

C(CN)₄

tetracyanomethane

¹A₁

T_d

1081

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1082

C₃F₆

hexafluoropropene

1083

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1084

C₈H₁₈O

1-Octanol

1085

C₁₀H₈

Azulene

¹A₁

C_2v

1086

C₁₀H₈

naphthalene

¹A_g

D_2h

1087

C₁₀H₁₀

bullvalene

1088

C₁₀H₂₂

Decane

¹A_G

C_2h

1089

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1090

C₁₂H₈

biphenylene

¹A_g

D_2h

1091

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1092

S₂F₁₀

disulphur decafluoride

1093

C₁₃H₁₀

Fluorene

1094

C₁₄H₁₄

Bibenzyl

¹A

C₂

1095

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1096

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1097

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1098

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1099

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 cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Be⁺	Beryllium atom cation	be+
24	Mg^-	Magnesium atom anion	mg-
25	Mg⁺	Magnesium atom cation	mg+
26	Ca	Calcium atom	ca
27	Ca^-	Calcium atom anion	ca-
28	Ca⁺	Calcium atom cation	ca+
29	Zn	Zinc atom	zn
30	Zn^-	Zinc atom anion	zn-
31	Zn⁺	Zinc atom cation	zn+
32	BeH^-	berylium monohydride anion	beh-
33	BeH⁺	beryllium monohydride cation	beh+
34	MgH^-	magnesium monohydride anion	mgh-
35	MgH⁺	magnesium monohydride cation	mgh+
36	CaH⁺	Calcium monohydride cation	cah+
37	ZnH	Zinc monohydride	znh
38	BeH₂	beryllium dihydride	beh2
39	CaH₂	Calcium Hydride	cah2
40	ZnH₂	Zinc hydride	znh2
41	B^-	Boron atom anion	b-
42	B⁺	Boron atom cation	b+
43	BH^-	boron monohydride anion	bh-
44	BH⁺	boron monohydride cation	bh+
45	AlH	aluminum monohydride	alh
46	AlH^-	aluminum monohydride anion	alh-
47	AlH⁺	aluminum monohydride cation	alh+
48	BH₂	boron dihydride	bh2
49	BH₂⁺	Boron dihydride cation	bh2+
50	AlH₂	aluminum dihydride	alh2
51	AlH₂^-	aluminum dihydride anion	alh2-
52	AlH₂⁺	aluminum dihydride cation	alh2+
53	BH₃	boron trihydride	bh3
54	BH₃^-	boron trihydride anion	bh3-
55	AlH₃⁺	aluminum trihydride cation	alh3+
56	GaH₃	Gallium trihydride	gah3
57	AlH₄^-	Aluminum tetrahydride anion	alh4-
58	C^-	Carbon atom anion	c-
59	C⁺	Carbon atom cation	c+
60	Si⁺	Silicon atom cation	si+
61	Ti	Titanium atom	ti
62	Ti^-	Titanium atom anion	ti-
63	Ti⁺	Titanium atom cation	ti+
64	Sn	Tin atom	sn
65	Sn⁺	Tin cation	sn+
66	CH^-	methylidyne anion	ch-
67	CH⁺	Methylidyne cation	ch+
68	SiH₂	silicon dihydride	sih2
69	SiH₂^-	silicon dihydride anion	sih2-
70	SiH₂⁺	silicon dihydride cation	sih2+
71	SiH₃^-	Silyl anion	sih3-
72	CD₄	methane-d4	cd4
73	CH₂D₂	methane-d2	ch2d2
74	CH₃D	methane-d	ch3d
75	CH₄⁺	Methane cation	ch4+
76	CHD₃	methane-d3	chd3
77	SiH₄⁺	Silane cation	sih4+
78	SnH₄	Stannane	snh4
79	N^-	Nitrogen atom anion	n-
80	N⁺	Nitrogen atom cation	n+
81	P^-	Phosphorus atom anion	p-
82	P⁺	Phosphorus atom cation	p+
83	Sb	Antimony atom	sb
84	NH	Imidogen	nh
85	NH^-	Imidogen anion	nh-
86	NH⁺	imidogen cation	nh+
87	PH^-	phosphorus monohydride anion	ph-
88	PH⁺	phosphorus monohydride cation	ph+
89	SbH	Antimony monohydride	sbh
90	ND₂	Amidogen-d2	nd2
91	NH₂^-	amino anion	nh2-
92	PH₂	Phosphino radical	ph2
93	PH₂^-	Phosphino anion	ph2-
94	PH₂⁺	Phosphino cation	ph2+
95	AsH₂	Arsenic dihydride	ash2
96	AsH₂⁺	Arsenic dihydride cation	ash2+
97	ND₃	Ammonia-d3	nd3
98	SbH₃	Stibine	sbh3
99	O^-	Oxygen atom anion	o-
100	O⁺	Oxygen atom cation	o+
101	Cr	Chromium atom	cr
102	Te	Tellurium atom	te
103	Te⁺	Tellurium atom cation	te+
104	DO	Hydroxyl-d	od
105	DS	Mercapto-d	ds
106	TeH	Telluryl radical	teh
107	D₂O	Deuterium oxide	d2o
108	D₂S	Hydrogen sulfide-d2	d2s
109	H₂Te	Hydrogen Telluride	h2te
110	Mn	Manganese atom	mn
111	I	Iodine atom	iodine
112	I^-	Iodine atom anion	iodine-
113	I⁺	Iodine atom cation	iodine+
114	DF	Hydrofluoric acid-d	df
115	DCl	Hydrochloric acid-d	dcl
116	HI	Hydrogen iodide	hi
117	H₂F⁺	dihydrogen fluoride cation	h2f+
118	Ne^-	Neon atom anion	ne-
119	Ar	Argon atom	ar
120	Ar^-	Argon atom anion	ar-
121	Ar⁺	Argon atom cation	ar+
122	Fe	Iron atom	fe
123	Xe	Xenon atom	xe
124	NeH⁺	neon hydrogen cation	neh+
125	XeH⁺	Xenon, protonated	xeh+
126	Co	Cobalt atom	cobalt
127	Ni	Nickel atom	ni
128	Li₂	Lithium diatomic	li2
129	Li₂^-	lithium diatomic anion	li2-
130	NaLi^-	lithium sodium anion	lina-
131	NaLi⁺	lithium sodium cation	lina+
132	LiK	Lithium Potassium	lik
133	NaK	Sodium Potassium	nak
134	K₂	Potassium diatomic	k2
135	Cu₂	Copper diatomic	cu2
136	Be₂^-	Beryllium diatomic anion	be2-
137	Be₂⁺	Beryllium diatomic cation	be2+
138	Mg₂	Magnesium diatomic	mg2
139	Mg₂^-	magnesium diatomic anion	mg2-
140	Mg₂⁺	magnesium diatomic cation	mg2+
141	Ca₂	Calcium diatomic	ca2
142	B₂^-	Boron diatomic anion	b2-
143	Al₂	Aluminum diatomic	al2
144	Al₂^-	aluminum diatomic anion	al2-
145	Al₂⁺	aluminum diatomic cation	al2+
146	LiBH₄	Lithium borohydride	libh4
147	BC^-	boron monocarbide anion	bc-
148	BC⁺	boron monocarbide cation	bc+
149	C₂^-	carbon diatomic anion	c2-
150	SiC^-	silicon monocarbide anion	sic-
151	SiC⁺	silicon monocarbide cation	sic+
152	Si₂	Silicon diatomic	si2
153	Si₂^-	silcon diatomic anion	si2-
154	Si₂⁺	silcon diatomic cation	si2+
155	C₂H⁺	Ethynyl cation	c2h+
156	ZnCH₂	Zinc methylene	znch2
157	CCH₂	vinylidene	vinylidene
158	CuCH₃	monomethyl copper	cuch3
159	ZnCH₃	Zinc monomethyl	znch3
160	CH₃CH	methylmethylene	ch3ch
161	CH₂SiH₂	silaethylene	ch2sih2
162	C₂H₅⁺	Ethyl cation	c2h5+
163	CH₃SiH₃	methyl silane	ch3sih3
164	GeH₃CH₃	methyl germane	geh3ch3
165	C₂H₇⁺	Ethane, protonated	c2h7+
166	LiN⁺	Lithium Nitride cation	lin+
167	BeN^-	Beryllium mononitride anion	ben-
168	BN^-	boron nitride anion	bn-
169	AlN^-	aluminum mononitride anion	aln-
170	AlN⁺	aluminum mononitride cation	aln+
171	BN⁺	boron nitride cation	bn+
172	AlN	Aluminum nitride	aln
173	CN⁺	Cyano cation	cn+
174	CP	Carbon monophosphide	cp
175	CP^-	carbon monophosphide anion	cp-
176	CP⁺	carbon monophosphide cation	cp+
177	SiN	Silicon nitride	sin
178	SiN^-	silicon mononitride anion	sin-
179	SiN⁺	silicon mononitride cation	sin+
180	SiP^-	Silicon monophosphide anion	sip-
181	SiP⁺	Silicon monophosphide cation	sip+
182	TiN	Titanium mononitride	tin
183	PN^-	phosphorus nitride anion	pn-
184	PN⁺	phosphorus nitride cation	pn+
185	P₂^-	phosphorus diatomic anion	p2-
186	P₂⁺	phosphorus diatomic cation	p2+
187	AsN	Arsenic mononitride	asn
188	AsP	Arsenic monophosphide	asp
189	SbN	Antimony nitride	sbn
190	As₂	Arsenic diatomic	as2
191	HNB	hydrogen nitrogen boron	hnb
192	HNC	hydrogen isocyanide	hnc
193	HCN^-	Hydrogen cyanide anion	hcn-
194	HCP	Phosphaethyne	hcp
195	NNH	Dinitrogen monohydride	nnh
196	HPO	Hydrogen phosphorus oxide	hpo
197	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
198	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
199	H₂CN⁺	hydrocyanonium cation	h2cn+
200	HCNH⁺	N-protonated HCN	hcnh+
201	P₂H₄	Diphosphine	p2h4
202	CH₃PH₂	Methyl phosphine	ch3ph2
203	CH₃NH₃⁺	protonated methylamine	ch3nh3+
204	LiO^-	lithium oxide anion	lio-
205	LiO⁺	lithium oxide cation	lio+
206	NaO^-	sodium oxide anion	nao-
207	NaO⁺	sodium oxide cation	nao+
208	CuO	Copper Monoxide	cuo
209	BeO	beryllium oxide	beo
210	BeO^-	Beryllium monoxide anion	beo-
211	BeS	beryllium sulfide	bes
212	MgO	magnesium oxide	mgo
213	MgO^-	magnesium oxide anion	mgo-
214	MgO⁺	magnesium oxide cation	mgo+
215	MgS	magnesium sulfide	mgs
216	MgS^-	magnesium sulfide anion	mgs-
217	MgS⁺	magnesium sulfide cation	mgs+
218	ZnO	zinc monoxide	zno
219	ZnS	Zinc sulfide	zns
220	BeS^-	Beryllium monosulfide anion	bes-
221	BeS⁺	Beryllium monosulfide cation	bes+
222	BO^-	boron monoxide anion	bo-
223	AlO	Aluminum monoxide	alo
224	AlO^-	Aluminum monoxide anion	alo-
225	AlO⁺	aluminum monoxide cation	alo+
226	BS	boron sulfide	bs
227	BS^-	boron monosulfide anion	bs-
228	BS⁺	boron monosulfide cation	bs+
229	AlS	Aluminum sulfide	als
230	AlS^-	aluminum monosulfide anion	als-
231	AlS⁺	aluminum monosulfide cation	als+
232	BO⁺	boron monoxide cation	bo+
233	CS	carbon monosulfide	cs
234	CS^-	carbon monosulfide anion	cs-
235	CS⁺	carbon monosulfide cation	cs+
236	SiO^-	silicon monoxide anion	sio-
237	SiO⁺	silicon monoxide cation	sio+
238	SiS^-	silicon monosulfide anion	sis-
239	SiS⁺	silicon monosulfide cation	sis+
240	CSe^-	Carbon monoselenide anion	cse-
241	CSe⁺	Carbon monoselenide cation	cse+
242	NS⁺	nitrogen sulfide cation	ns+
243	PO^-	phosphorus monoxide anion	po-
244	PO⁺	phosphorus monoxide cation	po+
245	PS^-	phosphorus monosulfide anion	ps-
246	PS⁺	phosphorus monosulfide cation	ps+
247	AsO	Arsenic monoxide	aso
248	SO^-	sulfur monoxide anion	so-
249	S₂^-	sulfur diatomic anion	s2-
250	S₂⁺	sulfur diatomic cation	s2+
251	SeO^-	selenium monoxide anion	seo-
252	SeO⁺	selenium monoxide cation	seo+
253	SeS	Selenium monosulfide	ses
254	SeS^-	selenium monosulfide anion	ses-
255	SeS⁺	selenium monosulfide cation	ses+
256	TeO	Tellurium monoxide	teo
257	Se₂^-	selenium diatomic anion	se2-
258	Se₂⁺	selenium diatomic cation	se2+
259	Te₂	Tellurium diatomic	te2
260	NaOH	sodium hydroxide	naoh
261	MgOH	magnesium hydroxide	mgoh
262	CaOH	Calcium monohydroxide	caoh
263	HCS	Thioformyl radical	hcs
264	HCS^-	Thioformyl anion	hcs-
265	HCS⁺	Thioformyl cation	hcs+
266	HNO^-	Nitrosyl hydride anion	hno-
267	HNS	Sulfur imide	hns
268	HO₂^-	Hydroperoxy anion	ho2-
269	HOCH	hydroxycarbene	hoch
270	CH₃O	Methoxy radical	ch3o
271	CH₃S	thiomethoxy	ch3s
272	NH₃O	Ammonia Oxide	nh3o
273	H₂POH	Phosphinous acid	h2poh
274	H₃PO	Phosphine oxide	h3po
275	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
276	CH₃SeH	Methane selenol	ch3seh
277	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
278	H₂ONH₃	Water Ammonia Dimer	h2onh3
279	LiCl^-	lithium chloride anion	licl-
280	LiCl⁺	lithium chloride cation	licl+
281	NaF^-	sodium fluoride anion	naf-
282	KF	Potassium Fluoride	kf
283	NaCl^-	sodium chloride anion	nacl-
284	NaCl⁺	sodium chloride cation	nacl+
285	KCl	Potassium Chloride	kcl
286	CuF	Copper monofluoride	cuf
287	LiBr^-	lithium bromide anion	libr-
288	LiBr⁺	lithium bromide cation	libr+
289	CuCl	Copper monochloride	cucl
290	NaBr	Sodium Bromide	nabr
291	NaBr^-	sodium bromide anion	nabr-
292	NaBr⁺	sodium bromide cation	nabr+
293	KBr	Potassium Bromide	kbr
294	KI	Potassium Iodide	ki
295	LiF^-	lithium fluoride anion	lif-
296	BeF	Beryllium monofluoride	bef
297	BeF^-	Beryllium monofluoride anion	bef-
298	BeF⁺	Beryllium monofluoride cation	bef+
299	BeCl	beryllium monochloride	becl
300	MgF	Magnesium monofluoride	mgf
301	MgF^-	magnesium fluoride anion	mgf-
302	CaF	Calcium monofluoride	caf
303	MgCl	magnesium monochloride	mgcl
304	MgCl^-	magnesium monochloride anion	mgcl-
305	MgCl⁺	magnesium monochloride cation	mgcl+
306	CaCl	calcium monochloride	cacl
307	ZnF^-	Zinc monofluoride anion	znf-
308	ZnF⁺	Zinc monofluoride cation	znf+
309	ZnCl	Zinc monochloride	zncl
310	BeCl^-	beryllium monochloride anion	becl-
311	BeCl⁺	beryllium monochloride cation	becl+
312	BF^-	Boron monofluoride anion	bf-
313	BF⁺	Boron monofluoride cation	bf+
314	AlF^-	Aluminum monofluoride anion	alf-
315	AlF⁺	Aluminum monofluoride cation	alf+
316	BCl	boron monochloride	bcl
317	BCl^-	boron monochloride anion	bcl-
318	BCl⁺	boron monochloride cation	bcl+
319	AlCl^-	aluminum monochloride anion	alcl-
320	AlCl⁺	aluminum monochloride cation	alcl+
321	BBr	Boron monobromide	bbr
322	AlI	Aluminum monoiodide	ali
323	CF^-	carbon monofluoride anion	cf-
324	CF⁺	carbon monofluoride cation	cf+
325	CCl	carbon monochloride	ccl
326	CCl^-	carbon monochloride anion	ccl-
327	CCl⁺	carbon monochloride cation	ccl+
328	SiCl^-	silicon monochloride anion	sicl-
329	SiCl⁺	silicon monochloride cation	sicl+
330	NF	nitrogen fluoride	nf
331	NF^-	nitrogen monofluorine anion	nf-
332	NF⁺	nitrogen monofluoirde cation	nf+
333	NCl^-	nitrogen monochloride anion	ncl-
334	NCl⁺	nitrogen monochloride cation	ncl+
335	PF	phosphorus monofluoride	pf
336	PF^-	phosphorus monofluoride anion	pf-
337	PF⁺	phosphorus monofluoride cation	pf+
338	PCl	phosphorus chloride	pcl
339	PCl^-	phosphorus monochloride anion	pcl-
340	PCl⁺	phosphorus monochloride cation	pcl+
341	SbF	Antimony monofluoride	sbf
342	SbCl	Antimony monochloride	sbcl
343	FO^-	flourine oxide anion	fo-
344	FO⁺	fluorine monoxide cation	fo+
345	ClO^-	chlorine monoxide anion	clo-
346	SF^-	sulfur monofluoride anion	sf-
347	SCl^-	sulfur monochloride anion	scl-
348	BrO^-	Bromine monoxide anion	bro-
349	IO	Iodine monoxide	io
350	ClF^-	clorine monofluoride anion	clf-
351	BrF^-	bromine fluoride anion	brf-
352	BrF⁺	bromine fluoride cation	brf+
353	BrCl^-	bromine chloride anion	brcl-
354	BrCl⁺	bromine chloride cation	brcl+
355	I₂	Iodine diatomic	i2
356	HCCl	Chloromethylene	hccl
357	CHBr	bromomethylene	chbr
358	DOCl	Hypochlorous acid-d	docl
359	HOI	Hypoiodous acid	hoi
360	FHF	Hydrogen difluoride	fhf
361	FHF^-	Hydrogen difluoride anion	fhf-
362	NH₂F	monofluoroamine	nh2f
363	H₂F₂	Hydrogen fluoride dimer	h2f2
364	CD₃Cl	methyl chloride d3	cd3cl
365	CH₃I	methyl iodide	ch3i
366	SiH₃I	Silyl Iodide	sih3i
367	Ne₂	Neon diatomic	ne2
368	C₃⁺	carbon trimer cation	c3+
369	C₃H₃	Propargyl radical	propargyl
370	C₃H₃^-	Propargyl anion	c3h3-
371	C₃H₃⁺	cyclopropenyl cation	cpr+
372	C₃H₃⁺	Propargyl cation	c3h3+
373	C₃H₅⁺	Allyl cation	allyl+
374	Zn(CH₃)₂	dimethyl zinc	dmz
375	SiH₂(CH₃)₂	dimethylsilane	dms
376	CuCN	Copper cyanide	cucn
377	CN₂	3H-Diazirin-3-ylidene	cn2
378	N₃^-	azide anion	n3-
379	HCNN	diazomethyl radical	hcnn
380	CH₂N₂	diazirine	ch2n2
381	CH₂NN	diazomethane	ch2nn
382	CH₃CN⁺	Acetonitrile cation	ch3cn+
383	CH₃NC	methyl isocyanide	ch3nc
384	NHCHNH₂	aminomethanimine	cn2h4
385	C₂H₅N	Aziridine	c2h5n
386	CH₂CHNH₂	aminoethene	aminoethene
387	CH₂NCH₃	N-methylmethanimine	nmm
388	CH₃CHNH	ethanimine	ethanimine
389	NH₂BHNH₂	diaminoborane	nh2bhnh2
390	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
391	CH₃NHCH₃	Dimethylamine	ch3nhch3
392	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
393	CNO^-	fulminate	cno-
394	NCO^-	cyanate	nco-
395	SCN	thiocyanato radical	scn
396	SCN^-	thiocyanide anion	scn-
397	BO₂	Boron dioxide	bo2
398	BO₂^-	Boron dioxide anion	bo2-
399	BO₂⁺	Boron dioxide cation	bo2+
400	N₂O⁺	Nitrous oxide cation	n2o+
401	NNS	Nitrogen sulfide	nns
402	PPO	Phosphorus oxide phosphide	ppo
403	CO₂^-	Carbon dioxide anion	co2-
404	OCS⁺	Carbonyl sulfide cation	cos+
405	SiO₂	silicon dioxide	sio2
406	CS₂⁺	Carbon disulfide cation	cs2+
407	GeS₂	Germanium disulfide	ges2
408	SCTe	Carbon sulfide Telluride	scte
409	NO₂^-	Nitrogen dioxide anion	no2-
410	PO₂	Phosphorus dioxide	po2
411	PO₂^-	Phosphorus dioxide anion	po2-
412	PO₂⁺	Phosphorus dioxide cation	po2+
413	O₃^-	Ozone anion	o3-
414	O₃⁺	Ozone cation	o3+
415	SO₂^-	Sulfur dioxide anion	so2-
416	SO₂⁺	Sulfur dioxide cation	so2+
417	TeO₂	Tellurium Dioxide	teo2
418	CS₂H⁺	Carbon disulfide, protonated	cs2h+
419	HNCO	Isocyanic acid	hnco
420	HOCN	cyanic acid	hocn
421	HCO₂^-	formate anion	hco2-
422	HNNO	nitrosoazane	hnno
423	HOCO⁺	Hydrocarboxyl cation	hoco+
424	HNO₂	Nitrous acid	hno2
425	HNO₂⁺	nitrous acid cation	hno2+
426	CH₂CO⁺	Ketene cation	ch2co+
427	HCCOH	ethynol	hccoh
428	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
429	CH₂O₂	Dioxirane	diox
430	H₂O₃	Hydrogen trioxide	h2o3
431	NaOCH₃	Sodium methoxide	naoch3
432	CH₂CHO	Vinyloxy radical	ch2cho
433	CH₃CO	Acetyl radical	ch3co
434	CH₃CO^-	Acetyl anion	ch3co-
435	CH₃CO⁺	acetyl cation	ch3co+
436	CH₂OOH	CH2OOH radical	ch2ooh
437	CH₃OO	methylperoxy radical	ch3oo
438	CH₃OO^-	methylperoxy anion	ch3oo-
439	CH₃OO⁺	methylperoxy cation	ch3oo+
440	CH₂CHOH	ethenol	ch2choh
441	H₂CONH₂⁺	protonated formamide	h2conh2+
442	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
443	CH₂(OH)₂	methanediol	ch2o2h2
444	CH₃OOH	Methyl peroxide	ch3ooh
445	H₂OH₂CO	water formaldehyde dimer	h2oh2co
446	CH₃OHH₂O	methanol water dimer	ch3ohh2o
447	H₂OCH₃OH	water methanol dimer	h2och3oh
448	ZnF₂	Zinc difluoride	znf2
449	FCN	Cyanogen fluoride	fcn
450	ClCN	chlorocyanogen	clcn
451	BeF₂	Beryllium fluoride	bef2
452	MgF₂	Magnesium fluoride	mgf2
453	BeCl₂	Beryllium chloride	becl2
454	MgCl₂	Magnesium dichloride	mgcl2
455	CaCl₂	Calcium Chloride	cacl2
456	ZnCl₂	Zinc dichloride	zncl2
457	CaF₂	Calcium difluoride	caf2
458	BrNO	Nitrosyl bromide	brno
459	INO	Nitrosyl iodide	ino
460	CF₂^-	Difluoromethylene anion	cf2-
461	CF₂⁺	Difluoromethylene cation	cf2+
462	CCl₂	dichloromethylene	ccl2
463	CCl₂^-	dichloromethylene anion	ccl2-
464	CCl₂⁺	dichloromethylene cation	ccl2+
465	SiCl₂	Dichlorosilylene	sicl2
466	GeF₂	Germanium difluoride	gef2
467	FOO	Dioxygen monofluoride radical	foo
468	ClOO	chloroperoxy radical	cloo
469	ClOO⁺	chloroperoxy cation	cloo+
470	OClO⁺	Chlorine dioxide cation	oclo+
471	ClS₂	Sulfur chloride	cls2
472	NF₂	Difluoroamino radical	nf2
473	NF₂⁺	Difluoroamino cation	nf2+
474	F₂O	Difluorine monoxide	f2o
475	SF₂⁺	sulfur difluoride cation	sf2+
476	Cl₂O	Dichlorine monoxide	cl2o
477	SCl₂	Sulfur dichloride	scl2
478	BrOCl	Bromine hypochlorite	brocl
479	BrOBr	Bromine oxide	brobr
480	F₃^-	trifluoride anion	f3-
481	Cl₃^-	trichloride anion	cl3-
482	I₃^-	triiodide	i3-
483	HCCF⁺	fluoroacetylene cation	hccf+
484	HFCO	formyl fluoride	hfco
485	COHCl	Formyl chloride	cohcl
486	COHBr	Formyl bromide	cohbr
487	BHF₂	Difluoroborane	bhf2
488	BHCl₂	Borane, dichloro-	bhcl2
489	HOClO	Chlorous acid	hoclo
490	CH₂FCl	fluorochloromethane	ch2fcl
491	CH₂ClI	chloroiodomethane	ch2cli
492	CH₂BrI	bromoiodomethane	ch2bri
493	CH₂CHF⁺	fluoroethene cation	ch2chf+
494	C₂H₃Cl	Ethene, chloro-	ch2chcl
495	C₂H₃Br	vinyl bromide	c2h3br
496	C₂H₃I	Vinyl iodide	c2h3i
497	CH₃OCl	methyl hypochlorite	ch3ocl
498	C₂H₅F	fluoroethane	c2h5f
499	CH₃CH₂Cl	Ethyl chloride	c2h5cl
500	CH₃SiFH₂	fluoromethylsilane	ch3sifh2

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

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

100

O⁺

Oxygen atom cation

101

Chromium atom

102

Tellurium atom

103

Te⁺

Tellurium atom cation

te+

104

Hydroxyl-d

105

Mercapto-d

106

TeH

Telluryl radical

teh

107

D₂O

Deuterium oxide

d2o

108

D₂S

Hydrogen sulfide-d2

d2s

109

H₂Te

Hydrogen Telluride

h2te

110

Manganese atom

111

Iodine atom

iodine

112

I^-

Iodine atom anion

iodine-

113

I⁺

Iodine atom cation

iodine+

114

Hydrofluoric acid-d

115

DCl

Hydrochloric acid-d

dcl

116

Hydrogen iodide

117

H₂F⁺

dihydrogen fluoride cation

h2f+

118

Ne^-

Neon atom anion

ne-

119

Argon atom

120

Ar^-

Argon atom anion

ar-

121

Ar⁺

Argon atom cation

ar+

122

Iron atom

123

Xenon atom

124

NeH⁺

neon hydrogen cation

neh+

125

XeH⁺

Xenon, protonated

xeh+

126

Cobalt atom

cobalt

127

Nickel atom

128

Li₂

Lithium diatomic

li2

129

Li₂^-

lithium diatomic anion

li2-

130

NaLi^-

lithium sodium anion

lina-

131

NaLi⁺

lithium sodium cation

lina+

132

LiK

Lithium Potassium

lik

133

NaK

Sodium Potassium

nak

134

K₂

Potassium diatomic

135

Cu₂

Copper diatomic

cu2

136

Be₂^-

Beryllium diatomic anion

be2-

137

Be₂⁺

Beryllium diatomic cation

be2+

138

Mg₂

Magnesium diatomic

mg2

139

Mg₂^-

magnesium diatomic anion

mg2-

140

Mg₂⁺

magnesium diatomic cation

mg2+

141

Ca₂

Calcium diatomic

ca2

142

B₂^-

Boron diatomic anion

b2-

143

Al₂

Aluminum diatomic

al2

144

Al₂^-

aluminum diatomic anion

al2-

145

Al₂⁺

aluminum diatomic cation

al2+

146

LiBH₄

Lithium borohydride

libh4

147

BC^-

boron monocarbide anion

bc-

148

BC⁺

boron monocarbide cation

bc+

149

C₂^-

carbon diatomic anion

c2-

150

SiC^-

silicon monocarbide anion

sic-

151

SiC⁺

silicon monocarbide cation

sic+

152

Si₂

Silicon diatomic

si2

153

Si₂^-

silcon diatomic anion

si2-

154

Si₂⁺

silcon diatomic cation

si2+

155

C₂H⁺

Ethynyl cation

c2h+

156

ZnCH₂

Zinc methylene

znch2

157

CCH₂

vinylidene

158

CuCH₃

monomethyl copper

cuch3

159

ZnCH₃

Zinc monomethyl

znch3

160

CH₃CH

methylmethylene

ch3ch

161

CH₂SiH₂

silaethylene

ch2sih2

162

C₂H₅⁺

Ethyl cation

c2h5+

163

CH₃SiH₃

methyl silane

ch3sih3

164

GeH₃CH₃

methyl germane

geh3ch3

165

C₂H₇⁺

Ethane, protonated

c2h7+

166

LiN⁺

Lithium Nitride cation

lin+

167

BeN^-

Beryllium mononitride anion

ben-

168

BN^-

boron nitride anion

bn-

169

AlN^-

aluminum mononitride anion

aln-

170

AlN⁺

aluminum mononitride cation

aln+

171

BN⁺

boron nitride cation

bn+

172

AlN

Aluminum nitride

aln

173

CN⁺

Cyano cation

cn+

174

Carbon monophosphide

175

CP^-

carbon monophosphide anion

cp-

176

CP⁺

carbon monophosphide cation

cp+

177

SiN

Silicon nitride

sin

178

SiN^-

silicon mononitride anion

sin-

179

SiN⁺

silicon mononitride cation

sin+

180

SiP^-

Silicon monophosphide anion

sip-

181

SiP⁺

Silicon monophosphide cation

sip+

182

TiN

Titanium mononitride

tin

183

PN^-

phosphorus nitride anion

pn-

184

PN⁺

phosphorus nitride cation

pn+

185

P₂^-

phosphorus diatomic anion

p2-

186

P₂⁺

phosphorus diatomic cation

p2+

187

AsN

Arsenic mononitride

asn

188

AsP

Arsenic monophosphide

asp

189

SbN

Antimony nitride

sbn

190

As₂

Arsenic diatomic

as2

191

HNB

hydrogen nitrogen boron

hnb

192

HNC

hydrogen isocyanide

hnc

193

HCN^-

Hydrogen cyanide anion

hcn-

194

HCP

Phosphaethyne

hcp

195

NNH

Dinitrogen monohydride

nnh

196

HPO

Hydrogen phosphorus oxide

hpo

197

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

198

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

199

H₂CN⁺

hydrocyanonium cation

h2cn+

200

HCNH⁺

N-protonated HCN

hcnh+

201

P₂H₄

Diphosphine

p2h4

202

CH₃PH₂

Methyl phosphine

ch3ph2

203

CH₃NH₃⁺

protonated methylamine

ch3nh3+

204

LiO^-

lithium oxide anion

lio-

205

LiO⁺

lithium oxide cation

lio+

206

NaO^-

sodium oxide anion

nao-

207

NaO⁺

sodium oxide cation

nao+

208

CuO

Copper Monoxide

cuo

209

BeO

beryllium oxide

beo

210

BeO^-

Beryllium monoxide anion

beo-

211

BeS

beryllium sulfide

bes

212

MgO

magnesium oxide

mgo

213

MgO^-

magnesium oxide anion

mgo-

214

MgO⁺

magnesium oxide cation

mgo+

215

MgS

magnesium sulfide

mgs

216

MgS^-

magnesium sulfide anion

mgs-

217

MgS⁺

magnesium sulfide cation

mgs+

218

ZnO

zinc monoxide

zno

219

ZnS

Zinc sulfide

zns

220

BeS^-

Beryllium monosulfide anion

bes-

221

BeS⁺

Beryllium monosulfide cation

bes+

222

BO^-

boron monoxide anion

bo-

223

AlO

Aluminum monoxide

alo

224

AlO^-

Aluminum monoxide anion

alo-

225

AlO⁺

aluminum monoxide cation

alo+

226

boron sulfide

227

BS^-

boron monosulfide anion

bs-

228

BS⁺

boron monosulfide cation

bs+

229

AlS

Aluminum sulfide

als

230

AlS^-

aluminum monosulfide anion

als-

231

AlS⁺

aluminum monosulfide cation

als+

232

BO⁺

boron monoxide cation

bo+

233

carbon monosulfide

234

CS^-

carbon monosulfide anion

cs-

235

CS⁺

carbon monosulfide cation

cs+

236

SiO^-

silicon monoxide anion

sio-

237

SiO⁺

silicon monoxide cation

sio+

238

SiS^-

silicon monosulfide anion

sis-

239

SiS⁺

silicon monosulfide cation

sis+

240

CSe^-

Carbon monoselenide anion

cse-

241

CSe⁺

Carbon monoselenide cation

cse+

242

NS⁺

nitrogen sulfide cation

ns+

243

PO^-

phosphorus monoxide anion

po-

244

PO⁺

phosphorus monoxide cation

po+

245

PS^-

phosphorus monosulfide anion

ps-

246

PS⁺

phosphorus monosulfide cation

ps+

247

AsO

Arsenic monoxide

aso

248

SO^-

sulfur monoxide anion

so-

249

S₂^-

sulfur diatomic anion

s2-

250

S₂⁺

sulfur diatomic cation

s2+

251

SeO^-

selenium monoxide anion

seo-

252

SeO⁺

selenium monoxide cation

seo+

253

SeS

Selenium monosulfide

ses

254

SeS^-

selenium monosulfide anion

ses-

255

SeS⁺

selenium monosulfide cation

ses+

256

TeO

Tellurium monoxide

teo

257

Se₂^-

selenium diatomic anion

se2-

258

Se₂⁺

selenium diatomic cation

se2+

259

Te₂

Tellurium diatomic

te2

260

NaOH

sodium hydroxide

naoh

261

MgOH

magnesium hydroxide

mgoh

262

CaOH

Calcium monohydroxide

caoh

263

HCS

Thioformyl radical

hcs

264

HCS^-

Thioformyl anion

hcs-

265

HCS⁺

Thioformyl cation

hcs+

266

HNO^-

Nitrosyl hydride anion

hno-

267

HNS

Sulfur imide

hns

268

HO₂^-

Hydroperoxy anion

ho2-

269

HOCH

hydroxycarbene

hoch

270

CH₃O

Methoxy radical

ch3o

271

CH₃S

thiomethoxy

ch3s

272

NH₃O

Ammonia Oxide

nh3o

273

H₂POH

Phosphinous acid

h2poh

274

H₃PO

Phosphine oxide

h3po

275

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

276

CH₃SeH

Methane selenol

ch3seh

277

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

278

H₂ONH₃

Water Ammonia Dimer

h2onh3

279

LiCl^-

lithium chloride anion

licl-

280

LiCl⁺

lithium chloride cation

licl+

281

NaF^-

sodium fluoride anion

naf-

282

Potassium Fluoride

283

NaCl^-

sodium chloride anion

nacl-

284

NaCl⁺

sodium chloride cation

nacl+

285

KCl

Potassium Chloride

kcl

286

CuF

Copper monofluoride

cuf

287

LiBr^-

lithium bromide anion

libr-

288

LiBr⁺

lithium bromide cation

libr+

289

CuCl

Copper monochloride

cucl

290

NaBr

Sodium Bromide

nabr

291

NaBr^-

sodium bromide anion

nabr-

292

NaBr⁺

sodium bromide cation

nabr+

293

KBr

Potassium Bromide

kbr

294

Potassium Iodide

295

LiF^-

lithium fluoride anion

lif-

296

BeF

Beryllium monofluoride

bef

297

BeF^-

Beryllium monofluoride anion

bef-

298

BeF⁺

Beryllium monofluoride cation

bef+

299

BeCl

beryllium monochloride

becl

300

MgF

Magnesium monofluoride

mgf

301

MgF^-

magnesium fluoride anion

mgf-

302

CaF

Calcium monofluoride

caf

303

MgCl

magnesium monochloride

mgcl

304

MgCl^-

magnesium monochloride anion

mgcl-

305

MgCl⁺

magnesium monochloride cation

mgcl+

306

CaCl

calcium monochloride

cacl

307

ZnF^-

Zinc monofluoride anion

znf-

308

ZnF⁺

Zinc monofluoride cation

znf+

309

ZnCl

Zinc monochloride

zncl

310

BeCl^-

beryllium monochloride anion

becl-

311

BeCl⁺

beryllium monochloride cation

becl+

312

BF^-

Boron monofluoride anion

bf-

313

BF⁺

Boron monofluoride cation

bf+

314

AlF^-

Aluminum monofluoride anion

alf-

315

AlF⁺

Aluminum monofluoride cation

alf+

316

BCl

boron monochloride

bcl

317

BCl^-

boron monochloride anion

bcl-

318

BCl⁺

boron monochloride cation

bcl+

319

AlCl^-

aluminum monochloride anion

alcl-

320

AlCl⁺

aluminum monochloride cation

alcl+

321

BBr

Boron monobromide

bbr

322

AlI

Aluminum monoiodide

ali

323

CF^-

carbon monofluoride anion

cf-

324

CF⁺

carbon monofluoride cation

cf+

325

CCl

carbon monochloride

ccl

326

CCl^-

carbon monochloride anion

ccl-

327

CCl⁺

carbon monochloride cation

ccl+

328

SiCl^-

silicon monochloride anion

sicl-

329

SiCl⁺

silicon monochloride cation

sicl+

330

nitrogen fluoride

331

NF^-

nitrogen monofluorine anion

nf-

332

NF⁺

nitrogen monofluoirde cation

nf+

333

NCl^-

nitrogen monochloride anion

ncl-

334

NCl⁺

nitrogen monochloride cation

ncl+

335

phosphorus monofluoride

336

PF^-

phosphorus monofluoride anion

pf-

337

PF⁺

phosphorus monofluoride cation

pf+

338

PCl

phosphorus chloride

pcl

339

PCl^-

phosphorus monochloride anion

pcl-

340

PCl⁺

phosphorus monochloride cation

pcl+

341

SbF

Antimony monofluoride

sbf

342

SbCl

Antimony monochloride

sbcl

343

FO^-

flourine oxide anion

fo-

344

FO⁺

fluorine monoxide cation

fo+

345

ClO^-

chlorine monoxide anion

clo-

346

SF^-

sulfur monofluoride anion

sf-

347

SCl^-

sulfur monochloride anion

scl-

348

BrO^-

Bromine monoxide anion

bro-

349

Iodine monoxide

350

ClF^-

clorine monofluoride anion

clf-

351

BrF^-

bromine fluoride anion

brf-

352

BrF⁺

bromine fluoride cation

brf+

353

BrCl^-

bromine chloride anion

brcl-

354

BrCl⁺

bromine chloride cation

brcl+

355

I₂

Iodine diatomic

356

HCCl

Chloromethylene

hccl

357

CHBr

bromomethylene

chbr

358

DOCl

Hypochlorous acid-d

docl

359

HOI

Hypoiodous acid

hoi

360

FHF

Hydrogen difluoride

fhf

361

FHF^-

Hydrogen difluoride anion

fhf-

362

NH₂F

monofluoroamine

nh2f

363

H₂F₂

Hydrogen fluoride dimer

h2f2

364

CD₃Cl

methyl chloride d3

cd3cl

365

CH₃I

methyl iodide

ch3i

366

SiH₃I

Silyl Iodide

sih3i

367

Ne₂

Neon diatomic

ne2

368

C₃⁺

carbon trimer cation

c3+

369

C₃H₃

Propargyl radical

propargyl

370

C₃H₃^-

Propargyl anion

c3h3-

371

C₃H₃⁺

cyclopropenyl cation

cpr+

372

C₃H₃⁺

Propargyl cation

c3h3+

373

C₃H₅⁺

Allyl cation

allyl+

374

Zn(CH₃)₂

dimethyl zinc

dmz

375

SiH₂(CH₃)₂

dimethylsilane

dms

376

CuCN

Copper cyanide

cucn

377

CN₂

3H-Diazirin-3-ylidene

cn2

378

N₃^-

azide anion

n3-

379

HCNN

diazomethyl radical

hcnn

380

CH₂N₂

diazirine

ch2n2

381

CH₂NN

diazomethane

ch2nn

382

CH₃CN⁺

Acetonitrile cation

ch3cn+

383

CH₃NC

methyl isocyanide

ch3nc

384

NHCHNH₂

aminomethanimine

cn2h4

385

C₂H₅N

Aziridine

c2h5n

386

CH₂CHNH₂

aminoethene

387

CH₂NCH₃

N-methylmethanimine

nmm

388

CH₃CHNH

ethanimine

389

NH₂BHNH₂

diaminoborane

nh2bhnh2

390

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

391

CH₃NHCH₃

Dimethylamine

ch3nhch3

392

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

393

CNO^-

fulminate

cno-

394

NCO^-

cyanate

nco-

395

SCN

thiocyanato radical

scn

396

SCN^-

thiocyanide anion

scn-

397

BO₂

Boron dioxide

bo2

398

BO₂^-

Boron dioxide anion

bo2-

399

BO₂⁺

Boron dioxide cation

bo2+

400

N₂O⁺

Nitrous oxide cation

n2o+

401

NNS

Nitrogen sulfide

nns

402

PPO

Phosphorus oxide phosphide

ppo

403

CO₂^-

Carbon dioxide anion

co2-

404

OCS⁺

Carbonyl sulfide cation

cos+

405

SiO₂

silicon dioxide

sio2

406

CS₂⁺

Carbon disulfide cation

cs2+

407

GeS₂

Germanium disulfide

ges2

408

SCTe

Carbon sulfide Telluride

scte

409

NO₂^-

Nitrogen dioxide anion

no2-

410

PO₂

Phosphorus dioxide

po2

411

PO₂^-

Phosphorus dioxide anion

po2-

412

PO₂⁺

Phosphorus dioxide cation

po2+

413

O₃^-

Ozone anion

o3-

414

O₃⁺

Ozone cation

o3+

415

SO₂^-

Sulfur dioxide anion

so2-

416

SO₂⁺

Sulfur dioxide cation

so2+

417

TeO₂

Tellurium Dioxide

teo2

418

CS₂H⁺

Carbon disulfide, protonated

cs2h+

419

HNCO

Isocyanic acid

hnco

420

HOCN

cyanic acid

hocn

421

HCO₂^-

formate anion

hco2-

422

HNNO

nitrosoazane

hnno

423

HOCO⁺

Hydrocarboxyl cation

hoco+

424

HNO₂

Nitrous acid

hno2

425

HNO₂⁺

nitrous acid cation

hno2+

426

CH₂CO⁺

Ketene cation

ch2co+

427

HCCOH

ethynol

hccoh

428

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

429

CH₂O₂

Dioxirane

diox

430

H₂O₃

Hydrogen trioxide

h2o3

431

NaOCH₃

Sodium methoxide

naoch3

432

CH₂CHO

Vinyloxy radical

ch2cho

433

CH₃CO

Acetyl radical

ch3co

434

CH₃CO^-

Acetyl anion

ch3co-

435

CH₃CO⁺

acetyl cation

ch3co+

436

CH₂OOH

CH2OOH radical

ch2ooh

437

CH₃OO

methylperoxy radical

ch3oo

438

CH₃OO^-

methylperoxy anion

ch3oo-

439

CH₃OO⁺

methylperoxy cation

ch3oo+

440

CH₂CHOH

ethenol

ch2choh

441

H₂CONH₂⁺

protonated formamide

h2conh2+

442

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

443

CH₂(OH)₂

methanediol

ch2o2h2

444

CH₃OOH

Methyl peroxide

ch3ooh

445

H₂OH₂CO

water formaldehyde dimer

h2oh2co

446

CH₃OHH₂O

methanol water dimer

ch3ohh2o

447

H₂OCH₃OH

water methanol dimer

h2och3oh

448

ZnF₂

Zinc difluoride

znf2

449

FCN

Cyanogen fluoride

fcn

450

ClCN

chlorocyanogen

clcn

451

BeF₂

Beryllium fluoride

bef2

452

MgF₂

Magnesium fluoride

mgf2

453

BeCl₂

Beryllium chloride

becl2

454

MgCl₂

Magnesium dichloride

mgcl2

455

CaCl₂

Calcium Chloride

cacl2

456

ZnCl₂

Zinc dichloride

zncl2

457

CaF₂

Calcium difluoride

caf2

458

BrNO

Nitrosyl bromide

brno

459

INO

Nitrosyl iodide

ino

460

CF₂^-

Difluoromethylene anion

cf2-

461

CF₂⁺

Difluoromethylene cation

cf2+

462

CCl₂

dichloromethylene

ccl2

463

CCl₂^-

dichloromethylene anion

ccl2-

464

CCl₂⁺

dichloromethylene cation

ccl2+

465

SiCl₂

Dichlorosilylene

sicl2

466

GeF₂

Germanium difluoride

gef2

467

FOO

Dioxygen monofluoride radical

foo

468

ClOO

chloroperoxy radical

cloo

469

ClOO⁺

chloroperoxy cation

cloo+

470

OClO⁺

Chlorine dioxide cation

oclo+

471

ClS₂

Sulfur chloride

cls2

472

NF₂

Difluoroamino radical

nf2

473

NF₂⁺

Difluoroamino cation

nf2+

474

F₂O

Difluorine monoxide

f2o

475

SF₂⁺

sulfur difluoride cation

sf2+

476

Cl₂O

Dichlorine monoxide

cl2o

477

SCl₂

Sulfur dichloride

scl2

478

BrOCl

Bromine hypochlorite

brocl

479

BrOBr

Bromine oxide

brobr

480

F₃^-

trifluoride anion

f3-

481

Cl₃^-

trichloride anion

cl3-

482

I₃^-

triiodide

i3-

483

HCCF⁺

fluoroacetylene cation

hccf+

484

HFCO

formyl fluoride

hfco

485

COHCl

Formyl chloride

cohcl

486

COHBr

Formyl bromide

cohbr

487

BHF₂

Difluoroborane

bhf2

488

BHCl₂

Borane, dichloro-

bhcl2

489

HOClO

Chlorous acid

hoclo

490

CH₂FCl

fluorochloromethane

ch2fcl

491

CH₂ClI

chloroiodomethane

ch2cli

492

CH₂BrI

bromoiodomethane

ch2bri

493

CH₂CHF⁺

fluoroethene cation

ch2chf+

494

C₂H₃Cl

Ethene, chloro-

ch2chcl

495

C₂H₃Br

vinyl bromide

c2h3br

496

C₂H₃I

Vinyl iodide

c2h3i

497

CH₃OCl

methyl hypochlorite

ch3ocl

498

C₂H₅F

fluoroethane

c2h5f

499

CH₃CH₂Cl

Ethyl chloride

c2h5cl

500

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

501

KrF₂

Krypton difluoride

krf2

502

XeF₂

Xenon difluoride

xef2

503

C₄⁺

Carbon tetramer cation

c4+

504

C₂H₃CCH

1-Buten-3-yne

c2h3cch

505

C₄H₄

cyclobutadiene

cbd

506

H₂CCCCH₂

Butatriene

h2cccch2

507

C₄H₆

Cyclobutene

c822355

508

C₄H₆

Methylenecyclopropane

c6142730

509

CH₂CCHCH₃

1,2-Butadiene

butad12

510

CH₂CHCHCH₂

1,3-Butadiene

c106990

511

CH₃CCCH₃

2-Butyne

c503173

512

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

513

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

514

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

515

B(CH₃)₃

trimethylborane

bme3

516

Al(CH₃)₃

trimethyl aluminum

tma

517

C(CH₃)₃

Tert-butyl radical

tbutyl

518

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

519

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

520

CH₃CH(CH₃)CH₃

Isobutane

isobutane

521

SiH(CH₃)₃

trimethylsilane

trimsi

522

C₂N₂⁺

Cyanogen cation

c2n2+

523

P₄

Phosphorus tetramer

524

HCCCN

Cyanoacetylene

hcccn

525

C₃H₃N

acrylonitrile

ch2chcn

526

CH₅N₃

Guanidine

guanidine

527

CH₆N₃⁺

guanidinium

ch6n3+

528

C₃H₇N

Cyclopropylamine

cpram

529

C₃H₇N

Azetidine

azet

530

C₂H₈N₂

Ethylenediamine

ethdiam

531

CH₃NHNHCH₃

dimethyl hydrazine

dmh

532

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

533

N(CH₃)₃

Trimethylamine

trimeam

534

As(CH₃)₃

trimethyl arsine

tmas

535

Li₂O₂

dilithium dioxide

li2o2

536

B₂O₂

Diboron dioxide

b2o2

537

CO₃^--

carbonate

co3--

538

NO₃

Nitrogen trioxide

no3

539

NO₃⁺

nitrogen trioxide cation

no3+

540

SO₃^-

Sulfur trioxide anion

so3-

541

SO₃⁺

Sulfur trioxide cation

so3+

542

SeO₃

selenium trioxide

seo3

543

TeO₃

Tellurium trioxide

teo3

544

HCO₃^-

bicarbonate anion

hco3-

545

C₂H₂CO

cyclopropenone

c2h2co

546

HCCCHO

2-propynal

hcccho

547

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

548

H₂CO₃

Carbonic acid

h2co3

549

H₂CS₃

thiocarbonic acid

h2cs3

550

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

551

CH₃COO^-

acetate anion

ch3coo-

552

CH₃ONO

Methyl nitrite

ch3ono

553

H₃BO₃

Boric acid

h3bo3

554

H₃CO₃⁺

carbonic acid, protonated

h3co3+

555

C₃H₄O

2-Propyn-1-ol

c107197

556

C₃H₄O

allenol

c9000071

557

C₃H₄O

Cyclopropanone

cpone

558

C₃H₄O

Methylketene

c6004440

559

NH₂CONH₂⁺

Urea cation

urea+

560

NH₂CSNH₂

Thiourea

thiourea

561

C₂H₄O₂

1,3-dioxetane

c2h4o2

562

CH₃COOH

Acetic acid

ch3cooh

563

CH₃OCHO

methyl formate

ch3ocho

564

CHOCH₂OH

hydroxy acetaldehyde

haa

565

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

566

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

567

HCOOHH₂O

Formic acid water dimer

hcoohh2o

568

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

569

CH₃CONH₂

Acetamide

acetamide

570

C₃H₆O

Propylene oxide

prox

571

C₃H₆S

Thietane

thietane

572

C₃H₆S

Thiirane, methyl-

methiirane

573

CH₃CSCH₃

Thioacetone

ch3csch3

574

C₂H₆O₂

1,2-Ethanediol

ethdiol

575

CH₃OOCH₃

dimethylperoxide

dmp

576

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

577

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

578

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

579

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

580

C₃H₇SH

1-Propanethiol

prsh

581

CH₃CHSHCH₃

2-Propanethiol

isoprsh

582

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

583

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

584

Na₂F₂

Sodium Fluoride Dimer

na2f2

585

Na₂Cl₂

Disodium dichloride

na2cl2

586

C₂F₂

difluoroacetylene

c2f2

587

C₂Cl₂

dichloroacetylene

c2cl2

588

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

589

ClNO₂

Nitryl chloride

clno2

590

BrONO

Bromine nitrite

brono

591

N₂F₂

(Z)-Difluorodiazene

n2f2_z

592

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

593

COFCl

Carbonic chloride fluoride

cofcl

594

CCl₂O

Phosgene

cl2co

595

Cl₂CS

Thiophosgene

cl2cs

596

COBr₂

Carbonic dibromide

cobr2

597

BF₃

Borane, trifluoro-

bf3

598

BF₃^-

Borane, trifluoro- anion

bf3-

599

AlF₃

Aluminum trifluoride

alf3

600

AlF₂Cl

Aluminum chloride difluoride

alclf2

601

AlFCl₂

Aluminum dichloride fluoride

alcl2f

602

AlCl₃

Aluminum trichloride

alcl3

603

BBr₃

Boron tribromide

bbr3

604

AlBr₃

Aluminum Bromide

albr3

605

ClO₃

Chlorine trioxide

clo3

606

ClO₃^-

chlorate anion

clo3-

607

BrO₃^-

Bromate anion

bro3-

608

CF₃

Trifluoromethyl radical

cf3

609

CCl₃

Trichloromethyl radical

ccl3

610

CCl₃^-

Trichloromethyl anion

ccl3-

611

CCl₃⁺

Trichloromethyl cation

ccl3+

612

SiCl₃

trichlorosilyl radical

sicl3

613

SiCl₃⁺

trichlorosilyl cation

sicl3+

614

FOOF

Perfluoroperoxide

foof

615

F₂SO

Thionyl Fluoride

f2so

616

FSSF

Difluorodisulfane

fssf

617

S₂F₂

Thio-thionyl fluoride

s2f2

618

SOCl₂

thionyl chloride

socl2

619

SeOCl₂

selenium oxychloride

seocl2

620

NF₃^-

Nitrogen trifluoride anion

nf3-

621

NF₃⁺

Nitrogen trifluoride cation

nf3+

622

PF₃

Phosphorus trifluoride

pf3

623

AsF₃

Arsenic trifluoride

asf3

624

PCl₃

Phosphorus trichloride

pcl3

625

SbF₃

Antimony Trifluoride

sbf3

626

SbCl₃

Antimony Trichloride

sbcl3

627

PBr₃

Phosphorus tribromide

pbr3

628

AsBr₃

Arsenic tribromide

asbr3

629

ClSSCl

Disulfur dichloride

s2cl2

630

BrF₃

Bromine trifluoride

brf3

631

IF₃

iodone trifluoride

if3

632

CHF₂Cl

difluorochloromethane

chf2cl

633

CHFCl₂

fluorodichloromethane

chfcl2

634

CDCl₃

trichloromethane-d

cdcl3

635

SiHCl₃

Trichlorosilane

sihcl3

636

CHF₂I

difluoroiodomethane

chf2i

637

CHFClI

fluorochloroiodomethane

chfcli

638

CHCl₂I

dichloroiodomethane

chcl2i

639

CHClBr₂

Methane, dibromochloro-

chclbr2

640

CHBr₃

bromoform

chbr3

641

CHI₃

Iodoform

chi3

642

C₂H₂F₂

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

c2h2f2e

643

C₂H₂F₂

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

c2h2f2z

644

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

645

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

646

CHClCHCl

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

chclchcle

647

CHClCHCl

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

chclchclz

648

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

649

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

650

CH₃COF

Acetyl fluoride

ch3cof

651

CH₃COCl

Acetyl Chloride

ch3cocl

652

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

653

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

654

CH₂CFCH₃

2-fluoropropene

2fpro

655

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

656

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

657

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

658

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

659

CH₃CH₂CH₂Br

n-propyl bromide

prbr

660

CH₃CHBrCH₃

i-propyl bromide

iprbr

661

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

662

C₅H₅

cyclopentadienyl radical

c5h5

663

C₅H₅^-

cylopentadienyl anion

c5h5-

664

C₅H₆

1,3-Cyclopentadiene

c542927

665

C₅H₆

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

c78808

666

C₅H₆

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

c2004695

667

C₅H₆

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

c1574409

668

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

669

C₅H₆

Cyclopropylacetylene

c6746947

670

C₅H₇

1,3-pentadienyl radical

pdyl

671

C₅H₇

cyclopentenyl radical

cpyl

672

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

673

C₅H₈

1,2-Pentadiene

c591957

674

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

675

C₅H₈

1,3-Pentadiene, (E)-

c2004708

676

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

677

C₅H₈

1,4-Pentadiene

c591935

678

C₅H₈

1-pentyne

a1pentyne

679

C₅H₈

2,3-Pentadiene

c591968

680

C₅H₈

Cyclobutane, methylene-

c1120565

681

C₅H₈

Cyclopentene

c142290

682

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

683

C₅H₁₀

1-Butene, 2-methyl-

c563462

684

C₅H₁₀

2-Butene, 2-methyl-

c513359

685

C₅H₁₀

2-Pentene, (E)-

c646048

686

C₅H₁₀

2-Pentene, (Z)-

c627203

687

C₅H₁₀

Cyclopentane

c287923

688

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

689

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

690

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

691

C₅H₁₂

Butane, 2-methyl-

buta2

692

C₅H₁₂

Pentane

pentane

693

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

694

Si(CH₃)₄

tetramethylsilane

tms

695

N₂O₃

Dinitrogen trioxide

n2o3

696

C₃H₂N₂

Malononitrile

c3h2n2

697

C₂H₃N₃

1H-1,2,4-Triazole

c288880

698

C₃H₄N₂

1H-Pyrazole

1hpyraz

699

C₄H₅N

(E)-2-Butenenitrile

c627269

700

C₄H₅N

(Z)-2-Butenenitrile

c1190767

701

C₄H₅N

2H-pyrrole

pyrrole2

702

C₄H₅N

3H-pyrrole

pyrrole3

703

C₄H₅N

Cyclopropanecarbonitrile

c5500210

704

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

705

C₃H₆N₂

3-Aminopropionitrile

c151188

706

C₅H₈

Bicyclo[2.1.0]pentane

c185944

707

C₅H₈

Spiropentane

c157404

708

C₄H₉N

Cyclobutylamine

cbam

709

C₄H₉N

Pyrrolidine

pyrrolidine

710

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

711

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

712

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

713

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

714

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

715

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

716

C₃O₂⁺

Carbon suboxide cation

c3o2+

717

CaCO₃

Calcium Carbonate

caco3

718

ONONO

Nitrosyl nitrite

onono

719

PO₄^---

phosphate

po4---

720

SO₄^--

sulfate

so4--

721

HOONO₂

peroxy nitric acid

hoono2

722

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

723

C₃H₂O₂

Propiolic acid

c3h2o2

724

CHOCOOH

oxo acetic acid

oaa

725

H₂SO₄

Sulfuric acid

h2so4

726

H₂SeO₄

Selenic acid

h2seo4

727

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

728

CH₃NO₃

Methyl nitrate

ch3no3

729

H₃PO₄

Phosphoric Acid

h3po4

730

C₄H₄O⁺

Furan cation

furan+

731

C₄H₄S

Thiophene

furans

732

C₃H₄O₂

β–Propiolactone

beta

733

C₃H₄O₂

2-Propenoic acid

propenoic2

734

C₃H₄O₂

Methyl glyoxal

megly

735

C₃H₄O₂

propanedial

736

C₃H₄O₂

propenalol

737

HOCHCCHOH

allenediol

aldiol

738

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

739

C₂H₄O₃

trioxolane124

triox

740

HOCH₂COOH

Hydroxyacetic acid

hac

741

CH₂CHCONH₂

Acrylamide

c79061

742

CH₅N₃S

Hydrazinecarbothioamide

c79196

743

H₂NCH₂COOH

Glycine

glycine

744

C₄H₆O

cis-2-butenal

butenal2c

745

C₄H₆O

Cyclobutanone

cbutone

746

C₄H₆O

Furan, 2,3-dihydro-

furan23h

747

C₄H₆O

Furan, 2,5-dihydro-

furan25h

748

CH₂CHOCHCH₂

Vinyl ether

vinylether

749

CHOCHCHCH₃

2-Butenal

butenal2

750

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

751

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

752

C₂H₆N₂O

Urea, methyl-

c598505

753

C₃H₆O₂

1,3-Dioxolane

dioxolane

754

CH₃COOCH₃

methyl acetate

aame

755

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

756

C₃H₇NO

dimethylformamide

dmf

757

C₃H₇NO

Propanamide

propanam

758

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

759

C₄H₈O

Cyclobutanol

c2919235

760

C₄H₈O

Furan, tetrahydro-

thf

761

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

762

CH₃COCH₂CH₃

2-Butanone

buta2one

763

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

764

CHOCH₂CH₂CH₃

Butanal

butanal

765

C₃H₈O₂

1,3-Propanediol

c504632

766

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

767

C₃H₈O₂

Methane, dimethoxy-

c109875

768

C₃H₈O₂

Propylene glycol

c57556

769

C₃H₈S₂

1,3-Propanedithiol

c109808

770

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

771

C₄H₁₀O

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

butanol2

772

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

773

C₄H₁₀O

Propane, 2-methoxy-

c598538

774

C₄H₁₀O⁺

1-Butanol cation

butanol1+

775

C₂H₅SC₂H₅

Diethyl sulfide

etset

776

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

777

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

778

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

779

FNO₃

Fluorine nitrate

fno3

780

ClONO₂

Chlorine nitrate

clono2

781

TiCl₄

Titanium tetrachloride

ticl4

782

ClO₄^-

perchlorate anion

clo4-

783

BF₄^-

tetrafluoroboron anion

bf4-

784

ClFO₃

Perchloryl fluoride

clfo3

785

SO₂F₂

Sulfuryl fluoride

so2f2

786

SO₂Cl₂

Sulfuryl chloride

so2cl2

787

F₃NO

Nitrogen trifluoride oxide

f3no

788

F₃PO

Phosphoryl fluoride

pf3o

789

Cl₃PO

Phosphoryl chloride

pcl3o

790

CF₄

Carbon tetrafluoride

cf4

791

SiF₄

Silicon tetrafluoride

sif4

792

CFCl₃

Trichloromonofluoromethane

cfcl3

793

CCl₄⁺

Carbon tetrachloride cation

ccl4+

794

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

795

SiCl₄

Silane, tetrachloro-

sicl4

796

CF₃I

trifluoroiodomethane

cf3i

797

CBrCl₃

Methane, bromotrichloro-

cbrcl3

798

GeCl₄

Germanium Tetrachloride

gecl4

799

CFClBrI

fluorochlorobromoiodomethane

cfclbri

800

CF₂I₂

difluorodiiodomethane

cf2i2

801

CCl₂I₂

dichlorodiiodomethane

ccl2i2

802

CBr₃I

tribromoiododmethane

cbr3i

803

CI₄

tetraiodomethane

ci4

804

SiI₄

silicon tetraiodide

sii4

805

C₂HF₃

Trifluoroethylene

c2hf3

806

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

807

CHClCCl₂

Trichloroethylene

chclccl2

808

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

809

HClO₄

perchloric acid

hclo4

810

HSO₃F

Fluorosulfonic acid

hso3f

811

CF₃OH

trifluoromethanol

cf3oh

812

CHClCCHCl

1,3-dichloroallene

chclcchcl

813

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

814

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

815

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

816

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

817

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

818

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

819

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

820

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

821

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

822

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

823

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

824

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

825

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

826

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

827

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

828

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

829

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

830

CH₃CClCHCH₃

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

bute2cl2e

831

CH₃CClCHCH₃

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

bute2cl2z

832

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

833

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

834

C₄H₉F

1-fluorobutane

butaf1

835

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

836

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

837

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

838

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

839

XeF₄

Xenon tetrafluoride

xef4

840

C₆H₄

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

c6h4e

841

C₆H₄

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

c6h4z

842

C₆H₄

Benzyne

benzyne

843

C₆H₅

phenyl

844

C₆H₅^-

phenyl anion

phenyl-

845

C₆H₆

2,4-Hexadiyne

hexadiyne

846

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

847

C₆H₆⁺

Benzene cation

c6h6+

848

C₆H₈

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

c821078

849

C₆H₈

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

hexatri135

850

C₆H₈

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

hetr234c

851

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

852

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

853

C₆H₈

3-Methylenecyclopentene

c930267

854

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

855

C₆H₈

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

c30830207

856

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

857

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

858

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

859

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

860

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

861

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

862

C₆H₁₀

1-Hexyne

hexyne1

863

C₆H₁₀

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

hexdi24ee

864

C₆H₁₀

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

hexdi24ez

865

C₆H₁₀

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

hexdi24zz

866

C₆H₁₀

2-Hexyne

c764352

867

C₆H₁₀

cyclohexene

868

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

869

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

870

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

871

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

872

C₆H₁₂

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

dmcb12t

873

C₆H₁₂

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

dmcb13t

874

C₆H₁₂

(E)-2-Hexene

e2hexene

875

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

876

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

877

C₆H₁₂

(Z)-hex-2-ene

z2hexene

878

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

879

C₆H₁₂

3-methylenepentane

c760214

880

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

881

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

882

C₆H₁₂

Cyclohexane

cyclohexane

883

C₆H₁₂

Cyclopentane, methyl-

c96377

884

C₆H₁₂

Ethylcyclobutane

c4806615

885

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

886

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

887

C₆H₁₄

Hexane

hexane

888

C₆H₁₄

Pentane, 2-methyl-

penta2

889

C₆H₁₄

Pentane, 3-methyl-

penta3

890

C₄N₂

2-Butynedinitrile

c4n2

891

C₂H₂N₄

sym-tetrazine

ttz

892

C₃H₃N₃

1,3,5-Triazine

triazine135

893

CH₃N₅

5-Aminotetrazole

c4418615

894

C₄H₄N₂

1,3-Diazine

diazine13

895

C₄H₄N₂

Pyrazine

pyrazine

896

C₄H₄N₂

Pyridazine

pyridazine

897

C₄H₄N₂

Succinonitrile

c110612

898

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

899

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

900

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

901

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

902

C₅H₅N

E-2,4-pentadienenitrile

bdcn

903

C₅H₅N

Pyridine

pyridine

904

B₃N₃H₆

borazine

905

C₆H₆

Fulvene

fulvene

906

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

907

C₅H₇N

(E)-2-Pentenenitrile

c26294984

908

C₅H₇N

(E)-3-Pentenenitrile

c16529661

909

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

910

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

911

C₅H₇N

Cyclobutanecarbonitrile

c4426113

912

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

913

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

914

C₅H₉N

Pentanenitrile

c110598

915

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

916

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

917

C₅H₁₁N

Cyclopentanamine

cypentam

918

C₅H₁₁N

Piperidine

piper

919

C₄H₁₂N₂

1,2-Butanediamine

c4426486

920

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

921

Li₂CO₃

Lithium Carbonate

li2co3

922

Na₂CO₃

Sodium Carbonate

na2co3

923

C₂O₄^--

oxalate anion

c2o4

924

N₂O₄

Dinitrogen tetroxide

n2o4

925

C₂H₃NO₃

Oxamic acid

oxamic

926

C₄H₄O₂

2(5H)-Furanone

furanone

927

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

928

C₂H₄N₂O₂

Oxalamide

oxalamide

929

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

930

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

931

C₄H₅NO

3-Methylisoxazole

isox3m

932

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

933

C₄H₅NS

4-Methylthiazole

c693958

934

C₅H₆O

2-methylfuran

furan2m

935

C₅H₆O

3-Methylfuran

furan3m

936

C₅H₆S

Thiophene, 2-methyl-

c554143

937

C₅H₆S

Thiophene, 3-methyl-

c616444

938

C₄H₆O₂

2,3-Butanedione

c431038

939

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

940

C₄H₆O₂

Crotonic Acid

crot

941

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

942

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

943

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

944

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

945

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

946

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

947

C₄H₆OS

Vinyl sulfoxide

c1115157

948

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

949

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

950

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

951

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

952

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

953

C₄H₇NO

2-Pyrrolidinone

c616455

954

C₄H₇NO

Ethoxyacetonitrile

etoaccn

955

C₄H₇NO

Methacrylamide

c79390

956

C₄H₇NO

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

c1120645

957

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

958

C₃H₇ONO

Propyl nitrite

prono

959

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

960

CH₃CH(NH₂)COOH

Alanine

alanine

961

CH₃NHCH₂COOH

Sarcosine

sarcosine

962

NH₂CH₂CH₂COOH

β–alanine

betaalanine

963

NH₂COOC₂H₅

Urethane

urethane

964

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

965

C₅H₈O

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

c1487156

966

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

967

NH₂CONHC₂H₅

Urea, ethyl-

c625525

968

C₄H₈O₂

1,3-Dioxane

dioxan13

969

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

970

C₄H₈O₂

1,4-Dioxane

dioxan14

971

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

972

C₄H₈OS

s-Ethyl thioacetate

c625605

973

C₃H₈O₃

1,2,3-Propanetriol

glycerin

974

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

975

C₄H₉NO

Butanamide

c541355

976

C₄H₉NO

Propanamide, 2-methyl-

c563837

977

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

978

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

979

C₅H₁₀O

2-Pentanone

mpk

980

C₅H₁₀O

Cyclopentanol

c96413

981

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

982

C₅H₁₀O

Pentanal

pal

983

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

984

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

985

C₅H₁₀S

Cyclopentanethiol

c1679078

986

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

987

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

988

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

989

C₄H₁₀O₂

1,3-Butanediol

budiol13

990

C₄H₁₀O₂

1,4-Butanediol

budiol14

991

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

992

C₄H₁₀OS

Diethyl sulfoxide

c70291

993

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

994

C₄H₁₁NO

Diethylhydroxylamine

c3710847

995

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

996

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

997

C₅H₁₂O

1-Pentanol

pentanol1

998

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

999

C₅H₁₂O

2-Pentanol

peol2

1000

C₅H₁₂O

3-Pentanol

pentan3ol

1001

C₅H₁₂O

Butane, 1-methoxy-

meobu

1002

C₅H₁₂O

Propane, 1-ethoxy-

proet

1003

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1004

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1005

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1006

C₅H₁₂S

1-Pentanethiol

c110667

1007

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1008

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1009

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1010

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1011

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1012

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1013

C₅H₁₂S

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

c6163640

1014

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1015

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1016

B₂F₄

Diboron tetrafluoride

b2f4

1017

C₂F₄

Tetrafluoroethylene

c2f4

1018

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1019

C₂FCl₃

fluorotrichloroethene

c2fcl3

1020

C₂Cl₄

Tetrachloroethylene

c2cl4

1021

AsF₅

Arsenic pentafluoride

asf5

1022

PCl₅

Phosphorus pentachloride

pcl5

1023

SbCl₅

Antimony pentachloride

sbcl5

1024

BrF₅

bromine pentafluoride

brf5

1025

ClF₅

chlorinepentafluoride

clf5

1026

CF₃CHO

trifluoroacetaldehyde

cf3cho

1027

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1028

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1029

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1030

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1031

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1032

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1033

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1034

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1035

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1036

C₄H₈Cl₂

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

c2211678

1037

C₄H₈Cl₂

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

c4028562

1038

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1039

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1040

C₆H₅CH₂

benzyl radical

benzyl

1041

C₆H₅CH₃

toluene

1042

C₇H₈

cycloheptatriene

cht

1043

C₇H₈

Norbornadiene

norbor

1044

C₇H₈

Quadricyclane

qucy

1045

C₇H₁₂

Norbornane

nor

1046

C₇H₁₄

cycloheptane

c7h14

1047

C₇H₁₆

2-methylhexane

2mhex

1048

C₇H₁₆

3-methylhexane

hex3m

1049

C₇H₁₆

heptane

1050

C₆H₇N

2-Methylpyridine

1051

C₆H₅NH₂

aniline

1052

C₆H₁₃N

2-Methylpiperidine

pip2m

1053

C₆H₁₃N

cyclohexanamine

cham

1054

C₆H₁₅N

triethylamine

tea

1055

N₂O₅

Dinitrogen pentoxide

n2o5

1056

C₄H₂O₃

Maleic Anhydride

malan

1057

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1058

C₆H₅O

phenoxy radical

phenoxy

1059

C₅H₅NO

2(1H)-Pyridinone

c72762006

1060

C₅H₅NO

2(3H)-Pyridinone

c9000048

1061

C₅H₅NO

2(5H)-Pyridinone

c9000037

1062

C₅H₅NO

2-Pyridinol

c109104

1063

C₅H₅NO

3(2H)-Pyridinone

c9000004

1064

C₅H₅NO

3(4H)-Pyridinone

c9000026

1065

C₅H₅NO

3(6H)-Pyridinone

c9000015

1066

C₅H₅NO

3-Pyridinol

c109002

1067

C₅H₅NO

4(1H)-Pryidinone

c9000060

1068

C₅H₅NO

4(3H)-Pryidinone

c9000059

1069

C₅H₅NO

4-Pyridinol

c626642

1070

C₆H₅OH

phenol

1071

C₆H₆O

2,4-Cyclohexadienone

c24599573

1072

C₆H₅SH

Benzenethiol

phsh

1073

C₄H₈O₂S

Sulfolane

sulfolane

1074

CH(C₂H₃)₃

trivinyl methane

tvm

1075

C₆H₁₀O

cyclohexanone

chexo

1076

C₆H₁₂O

hexanal

c6h12o

1077

C₃H₇OC₃H₇

di-n-propyl ether

propr

1078

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1079

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1080

CF₃CHCl₂

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

cf3chcl2

1081

CHCl₂CClF₂

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

chcl2cclf2

1082

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1083

C₆H₅F

Fluorobenzene

bzf

1084

C₆H₅Cl

chlorobenzene

bzcl

1085

C₆H₅Br

bromobenzene

bzbr

1086

C₆H₅CCH

phenylacetylene

phac

1087

C₈H₆

benzocyclobutadiene

bcbd

1088

C₈H₆

Pentalene

pentalene

1089

C₆H₅CHCH₂

Styrene

styrene

1090

C₈H₈

cyclooctatetraene

cot

1091

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1092

CH₃C₆H₄CH₃

meta-xylene

mxylene

1093

CH₃C₆H₄CH₃

paraxylene

pxylene

1094

C₈H₁₈

Octane

c8h18

1095

C₆H₅CN

phenyl cyanide

phcn

1096

C₄O₄^--

squarate dianion

c4o4--

1097

S₈

Octasulfur

1098

C₆H₄O₂

parabenzoquinone

pbq

1099

C₄H₄N₂O₂

Uracil

uracil

1100

C₆H₅OCH₃

Anisole

anisole

1101

C₆H₁₂O₂

Methyl pivalate

c598981

1102

C₆H₁₂O₂

Hexanoic acid

hexa

1103

C₄F₄

tetrafluorcyclobutadiene

c4f4

1104

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1105

CF₂ClCF₂Cl

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

cf2clcf2cl

1106

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1107

CF₂ClCFCl₂

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

cf2clcfcl2

1108

CF₃CCl₃

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

cf3ccl3

1109

C₂F₆

hexafluoroethane

c2f6

1110

IF₇

Iodine heptafluoride

if7

1111

C₆H₄F₂

metadifluorobenzene

mdfb

1112

C₆H₄F₂

orthodifluorobenzene

odfb

1113

C₉H₈

Indene

indene

1114

C₉H₈

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

snt

1115

C₉H₁₂

n-propyl benzene

prbz

1116

C₅H₄N₄

purine

1117

C₈H₇N

Indole

indole

1118

C₆H₅NO₂

Nitrobenzene

c6h5no2

1119

C₆H₅COOH

benzoic acid

benzo

1120

CH₃COC₆H₅

acetophenone

acph

1121

C₃Cl₃N₃

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

c3cl3n3

1122

C₁₀H₁₆

adamantane

1123

C₆N₄

Tetracyanoethylene

tcne

1124

C₄F₆

perfluorobutadiene

c4f6

1125

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1126

C₃F₈

perfluoropropane

c3f8

1127

Fe(CO)₅

Iron pentacarbonyl

ipc

1128

Fe(C₅H₅)₂

ferrocene

fecp2

1129

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1130

C₁₂H₈

Acenaphthylene

acenaph

1131

C₁₂H₁₀

biphenyl

1132

C₁₂H₁₀

Heptalene

heptalene

1133

C₆F₆

hexafluorobenzene

c6f6

1134

C₁₄H₁₀

Anthracene

anth

1135

C₁₄H₁₀

Phenanthrene

phenanthrene

1136

C₁₆H₁₀

Pyrene

pyrene

1137

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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