CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T) /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 anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li	Lithium atom	²S	K_h
11	Li^-	Lithium atom anion	¹S	K_h
12	Na	Sodium atom	²S	K_h
13	K	Potassium atom	²S	K_h
14	Cu	Copper atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	NaH	sodium hydride	¹Σ	C_∞v
18	KH	Potassium hydride	¹Σ	C_∞v
19	Be	Beryllium atom	¹S	K_h
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg	Magnesium atom	¹S	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	Ca	Calcium atom	¹S	K_h
24	Zn	Zinc atom	¹S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	CaH	Calcium monohydride	²Σ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂⁺	Beryllium dihydride cation
30	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
31	B	Boron atom	²P	K_h
32	B	Boron atom	⁴P	K_h
33	B⁺	Boron atom cation	¹S	K_h
34	Al	Aluminum atom	²P	K_h
35	Al^-	Aluminum atom anion	³P	K_h
36	Al⁺	Aluminum atom cation	¹S	K_h
37	Ga	Gallium atom	²P
38	Ga^-	Gallium atom anion	³P	O_h
39	Ga⁺	Gallium atom cation	¹S
40	BH	Boron monohydride	¹Σ	C_∞v
41	AlH	aluminum monohydride	¹Σ	C_∞v
42	GaH	Gallium monohydride	¹Σ	C_∞v
43	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
44	BH₃⁺	boron trihydride cation	²B₂	C_2v
45	BH₃⁺	boron trihydride cation		C_2v
46	AlH₃^-	aluminum trihydride anion		C_3v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C	Carbon atom	³P₁	K_h
50	C⁺	Carbon atom cation	²P	K_h
51	Si	Silicon atom	³P	K_h
52	Si	Silicon atom	¹S	K_h
53	Si^-	Silicon atom anion	⁴S	K_h
54	Si⁺	Silicon atom cation	²P	K_h
55	Ge	Germanium atom	³P	K_h
56	Ge^-	Germanium anion	⁴S	K_h
57	Ge⁺	Germanium cation	²P	K_h
58	CH	Methylidyne	²Π_1/2	C_∞v
59	SiH	Silylidyne	²Π	C_∞v
60	GeH	germylidene	²Π	C_∞v
61	CH₂^-	methylene anion	²B₁	C_2v
62	GeH₂	germylene	¹A₁	C_2v
63	SiH₃	Silyl radical	²A₁	C_3v
64	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
65	GeH₃	Germyl radical	²A₁	C_3v
66	GeH₃⁺	germyl cation	¹A₁^'	D_3h
67	CH₄	Methane	¹A₁	T_d
68	SiH₂D₂	silane-d2
69	GeH₄	Germane	¹A₁	T_d
70	SiH₅⁺	Silane, protonated
71	N	Nitrogen atom	⁴S	K_h
72	N	Nitrogen atom	²D	K_h
73	N⁺	Nitrogen atom cation	³P	K_h
74	P	Phosphorus atom	⁴S	K_h
75	V⁺	Vanadium atom cation	⁵D	K_h
76	As	Arsenic atomic	⁴S	K_h
77	As^-	Arsenic anion	³P	K_h
78	As⁺	Arsenic cation	³P	K_h
79	NH	Imidogen	³Σ^-	C_∞v
80	PH	phosphorus monohydride	³Σ^-	C_∞v
81	AsH	Arsenic monohydride	³Σ	C_∞v
82	NH₂	Amino radical	²B₁	C_2v
83	NH₂⁺	Amino cation	³B₁	C_2v
84	NH₂⁺	Amino cation	¹A₁	C_2v
85	NH₃	Ammonia	¹A₁	C_3v
86	PH₃	Phosphine	¹A₁	C_3v
87	PH₃⁺	Phosphine cation	²A₁	C_3v
88	AsH₃	Arsine	¹A₁	C_3v
89	AsH₃⁺	Arsine cation	²A₁	C_3v
90	AsH₄⁺	Arsonium
91	NH₄	Ammonium radical
92	PH₄	Phosphoranyl radical
93	O	Oxygen atom	³S	K_h
94	O⁺	Oxygen atom cation	⁴S	K_h
95	S	Sulfur atom	³P	K_h
96	S	Sulfur atom
97	Se	Selenium atom	³P	K_h
98	Se^-	Selenium atom anion	²P	K_h
99	Se⁺	Selenium atom cation	⁴S	K_h
100	OH	Hydroxyl radical	²Π	C_∞v
101	OH⁺	hydoxyl cation	³Σ	C_∞v
102	HS^-	mercapto anion	¹Σ	C_∞v
103	HS⁺	sulfur monohydride cation	³Σ	C_∞v
104	CrH	Chromium hydride	⁶Σ	C_∞v
105	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
106	HSe	Selenium monohydride	²Π	C_∞v
107	HSe^-	selenium monohydride anion	¹Σ	C_∞v
108	HSe⁺	selenium monohydride cation	³Σ	C_∞v
109	H₂O	Water	¹A₁	C_2v
110	H₂O^-	water anion	²A₁	C_2v
111	H₂O^-	water anion	²A^'	C_s
112	H₂O⁺	water cation	²B₁	C_2v
113	HDO	Water-d1	¹A₁	C_2v
114	H₂S	Hydrogen sulfide	¹A₁	C_2v
115	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
116	H₂Se	Hydrogen selenide	¹A₁	C_2v
117	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
118	H₃O⁺	hydronium cation	¹A₁	C_3v
119	H₃S⁺	Sulfonium cation	¹A₁	C_3v
120	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
121	F	Fluorine atom	²P	K_h
122	F^-	Fluorine atom anion	¹S	K_h
123	F⁺	Fluorine atom cation	³S	K_h
124	F⁺	Fluorine atom cation	¹D	K_h
125	Cl	Chlorine atom	²P	K_h
126	Cl^-	Chlorine atom anion	¹S	K_h
127	Cl⁺	Chlorine atom cation	³P	K_h
128	Cl⁺	Chlorine atom cation	¹D	K_h
129	Br	Bromine atom	²P	K_h
130	Br^-	Bromine atom anion	¹S	K_h
131	Br⁺	Bromine atom cation	³P	K_h
132	HF	Hydrogen fluoride	¹Σ	C_∞v
133	HF^-	hydrogen fluoride anion	²Σ	C_∞v
134	HF⁺	hydrogen fluoride cation	²Π	C_∞v
135	HCl	Hydrogen chloride	¹Σ	C_∞v
136	HCl^-	hydrogen chloride anion	²Σ	C_∞v
137	HCl⁺	hydrogen chloride cation	²Π	C_∞v
138	HBr	hydrogen bromide	¹Σ	C_∞v
139	HBr^-	hydrogen bromide anion	²Σ	C_∞v
140	HBr⁺	hydrogen bromide cation	²Π	C_∞v
141	HI	Hydrogen iodide	¹Σ	C_∞v
142	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
143	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
144	Ne	Neon atom	¹S	K_h
145	Ne	Neon atom
146	Ne⁺	Neon atom cation	²P	K_h
147	Ar	Argon atom	¹S	K_h
148	Kr	Krypton atom	¹S	K_h
149	Kr⁺	Krypton cation	²P	K_h
150	HeLi⁺	Helium Lithium cation
151	ArH⁺	Argon hydride cation	¹Σ	C_∞v
152	KrH⁺	Protonated Krypton	¹Σ	C_∞v
153	Li₂	Lithium diatomic	¹Σ_g	D_∞v
154	NaLi	lithium sodium	¹Σ	C_∞v
155	Na₂	Sodium diatomic	¹Σ_g	D_∞h
156	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
157	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
158	Cu₂	Copper diatomic	¹Σ_g	D_∞h
159	LiAl	Lithium Aluminum
160	NaAl	Sodium aluminum	¹Σ	C_∞v
161	HBBH	Diborane(2)	³Σ_G	D_∞h
162	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
163	B₂H₆	Diborane	¹A_g	D_2h
164	B₂H₆⁺	Diborane cation
165	CaC	Calcium monocarbide
166	BSi	Boron silicide	⁴Σ	C_∞v
167	BSi	Boron silicide	²Σ	C_∞v
168	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
169	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
170	Si₂	Silicon diatomic	³Σ_g	D_∞h
171	GeC	Germanium monocarbide	¹Σ	C_∞v
172	SiGe	Silicon Germanium
173	C₂H	Ethynyl radical	²Σ	C_∞v
174	C₂H^-	Ethynyl anion	¹Σ	C_∞v
175	C₂H₂	Acetylene	¹Σ_g	D_∞h
176	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
177	C₂H₂⁺	acetylene cation
178	CCH₂	vinylidene	¹A₁	C_2v
179	CCH₂	vinylidene	³B₂	C_2v
180	H₂CC^-	vinylidene anion
181	HCCH^-	acetylene anion
182	HCCH^-	acetylene anion
183	Si₂H₂	disilyne
184	Si₂H₂	disilyne
185	Si₂H₂	disilyne
186	Si₂H₂	disilyne
187	CH₃Li	methyl lithium	¹A₁	C_3v
188	CuCH₃	monomethyl copper	¹A₁	C_3v
189	C₂H₃	vinyl	²A^'	C_s
190	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
191	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
192	C₂H₄	Ethylene	¹A_g	D_2h
193	C₂H₄⁺	Ethylene cation	²B₃	D₂
194	Si₂H₄	Disilene
195	Si₂H₄	Disilene
196	Si₂H₄	Disilene
197	C₂H₅	Ethyl radical	²A^'	C_s
198	C₂H₆	Ethane	¹A_1g	D_3d
199	Si₂H₆	disilane	¹E_u	D_3d
200	LiN	Lithium Nitride	³Σ	C_∞v
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	MgN	Magnesium Nitride
204	MgN	Magnesium Nitride
205	GaAs	Gallium arsenide	³Π
206	GaAs	Gallium arsenide	¹Σ
207	BN	boron nitride	³Π	C_∞v
208	AlN	Aluminum nitride	³Π_i	C_∞v
209	CN	Cyano radical	²Σ	C_∞v
210	CP	Carbon monophosphide	²Σ	C_∞v
211	SiN	Silicon nitride	²Σ	C_∞v
212	SiP	Silicon monophosphide	²Π	C_∞v
213	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
214	N₂	Nitrogen diatomic
215	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
216	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
217	PN	Phosphorus mononitride	¹Σ	C_∞v
218	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
219	HCN	Hydrogen cyanide	¹Σ	C_∞v
220	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
221	HNC⁺	hydrogen isocyanide cation
222	HCP⁺	Phosphaethyne cation
223	NNH	Dinitrogen monohydride	²A^'	C_s
224	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
225	LiNH₂	lithium amide
226	HBNH	Boranimine	¹Σ	C_∞v
227	H₂NN	Isodiazene
228	N₂H₂	(E)-diazene	¹A_g	C_2h
229	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
230	CH₂NH	Methanimine	¹A^'	C_s
231	CH₂NH⁺	Methanimine cation
232	CHNH₂	aminomethylene
233	CHNH₂⁺	Aminocarbene cation
234	BH₂NH₂	Boranamine
235	N₂H₄	Hydrazine	¹A	C₂
236	CH₃NH₂	methyl amine	¹A^'	C_s
237	SiH₃NH₂	Silane, amino
238	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
239	BH₃PH₃	borane phosphine
240	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
241	N₂H₇⁺	ammonia ammonium dimer
242	LiSe	Lithium monoselenide
243	BeS	beryllium sulfide	¹Σ	C_∞v
244	MgO	magnesium oxide	¹Σ⁺	C_∞v
245	CaO	Calcium monoxide	¹Σ	C_∞v
246	MgS	magnesium sulfide	¹Σ	C_∞v
247	CaS	Calcium sulfide	¹Σ	C_∞v
248	BO	boron monoxide	²Σ	C_∞v
249	BO^-	boron monoxide anion	¹Σ	C_∞v
250	AlO	Aluminum monoxide	²Σ	C_∞v
251	BS	boron sulfide	²Σ	C_∞v
252	AlS	Aluminum sulfide	²Σ	C_∞v
253	GaO	Gallium monoxide	²Σ	C_∞v
254	GaS	Gallium monosulfide
255	CO	Carbon monoxide	¹Σ	C_∞v
256	CO^-	carbon monoxide anion	²Π	C_∞v
257	CO⁺	carbon monoxide cation	²Σ	C_∞v
258	CS	carbon monosulfide	¹Σ	C_∞v
259	SiO	Silicon monoxide	¹Σ	C_∞v
260	SiS	silicon monosulfide	¹Σ	C_∞v
261	CSe	Carbon monoselenide	¹Σ	C_∞v
262	GeO	Germanium monoxide	¹Σ	C_∞v
263	SiSe	Silicon Monoselenide
264	SiSe⁺	Silicon Monoselenide cation
265	GeSe	Germanium monoselenide
266	NO	Nitric oxide	²Π	C_∞v
267	NO^-	nitric oxide anion	³Σ	C_∞v
268	NO⁺	nitric oxide cation	¹Σ	C_∞v
269	PO	Phosphorus monoxide	²Π	C_∞v
270	PS	phosphorus sulfide	²Σ	C_∞v
271	NSe	Nitrogen monoselenide	²Π	C_∞v
272	AsS	Arsenic monosulfide	²Π	C_∞v
273	PSe	Phosphorus monoselenide	²Π	C_∞v
274	AsSe	Arsenic monoselenide	²Π	C_∞v
275	O₂	Oxygen diatomic	³Σ_g	D_∞h
276	O₂^-	oxygen diatomic anion	²Π	D_∞h
277	O₂^--	dioxygen dianion
278	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
279	SO	Sulfur monoxide	³Σ	C_∞v
280	SO	Sulfur monoxide	¹Σ	C_∞v
281	SO⁺	sulfur monoxide cation	²Π	C_∞v
282	S₂	Sulfur diatomic	³Σ_g	D_∞h
283	SeO	Selenium monoxide	³Σ	C_∞v
284	Se₂	Selenium diatomic	³Σ_g	D_∞h
285	LiOH	lithium hydroxide	¹Σ	C_∞v
286	KOH	Potassium hydroxide	¹Σ	C_∞v
287	BeOH	beryllium monohydroxide	²A^'	C_s
288	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
289	HBO	Boron hydride oxide	¹Σ	C_∞v
290	HBS	hydrogen boron sulfide	¹Σ	C_∞v
291	COH	Hydroxymethylidyne
292	HCO	Formyl radical	²A^'	C_s
293	HCO^-	formyl anion	¹A^'	C_s
294	HCO⁺	Formyl cation	¹Σ	C_∞v
295	HCS	Thioformyl radical	²A^'	C_s
296	HNO	Nitrosyl hydride	¹A^'	C_s
297	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
298	HO₂⁺	Hydroperoxy cation	³A^"	C_s
299	HSO⁺	Sulfur Monoxide, S-protonated
300	SOH	Sulfur Hydroxide
301	SOH⁺	Sulfur Monoxide, protonated
302	H₂CO	Formaldehyde	¹A₁	C_2v
303	H₂CO^-	formaldehyde anion	²A^'	C_s
304	H₂CO^-	formaldehyde anion
305	H₂CO⁺	formaldehyde cation	²B₂	C_2v
306	H₂CS	Thioformaldehyde	¹A₁	C_2v
307	H₂CS^-	thioformaldehyde anion
308	H₂CS^-	thioformaldehyde anion
309	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
310	H₂CSe	Selenoformaldehyde
311	H₂O₂	Hydrogen peroxide	¹A	C₂
312	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
313	H₂OO	water oxide
314	HOSH	hydrogen thioperoxide
315	H₂S₂	Disulfane	¹A	C₂
316	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
317	H₂Se₂	hydrogen diselenide
318	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
319	CH₃O^-	methoxy anion	¹A₁	C_3v
320	NH₂OH	hydroxylamine	¹A^'	C_s
321	NH₂OH⁺	Hydroxylamine cation
322	NH₂SH	Thiohydroxylamine
323	NH₂SH	Thiohydroxylamine
324	NH₃S	sulfidoazane
325	CH₃OH	Methyl alcohol	¹A^'	C_s
326	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
327	CH₃SH	Methanethiol	¹A^'	C_s
328	SiH₃OH	silanol
329	NH₂OH₂⁺	protonated hydroxylamine
330	NH₃OH⁺	N-protonated hydroxylamine
331	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
332	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
333	LiF	lithium fluoride	¹Σ	C_∞v
334	LiCl	lithium chloride	¹Σ	C_∞v
335	NaF	sodium fluoride	¹Σ	C_∞v
336	NaF⁺	sodium fluoride cation	²Σ	C_∞v
337	CuF	Copper monofluoride	¹Σ	C_∞v
338	LiBr	Lithium Bromide	¹Σ	C_∞v
339	CuCl	Copper monochloride	¹Σ	C_∞v
340	NaBr	Sodium Bromide	¹Σ	C_∞v
341	LiF⁺	lithium fluoride cation	²Π	C_∞v
342	CaF	Calcium monofluoride	²Σ	C_∞v
343	CaCl	calcium monochloride	²Σ	C_∞v
344	CaBr	Calcium monobromide
345	BF	Boron monofluoride	¹Σ	C_∞v
346	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
347	BCl	boron monochloride	¹Σ	C_∞v
348	GaF	Gallium monofluoride	¹Σ	C_∞v
349	AlBr	Aluminum monobromide
350	GaCl	Gallium monochloride	¹Σ_G	C_∞v
351	GaBr	Gallium monobromide
352	CF	Fluoromethylidyne	²Π	C_∞v
353	CF^-	carbon monofluoride anion	³Σ	C_∞v
354	SiF	silicon monofluoride	²Π	C_∞v
355	SiCl	Clorosilylidyne	²Π	C_∞v
356	CBr	Carbon monobromide	²Π	C_∞v
357	GeF	Germanium monofluoride	²Π	C_∞v
358	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
359	GeCl	Germanium monochloride	²Π	C_∞v
360	GeCl⁺	Germanium monochloride cation
361	SiBr	Silicon monobromide	²Π	C_∞v
362	SiBr⁺	Silicon monobromide cation
363	NF	nitrogen fluoride	³Σ	C_∞v
364	NCl	nitrogen monochloride	³Σ	C_∞v
365	PF	phosphorus monofluoride	³Σ	C_∞v
366	AsCl	Arsenic monochloride	³Σ	C_∞v
367	PBr	Phosphorus monobromide
368	ClO	Monochlorine monoxide	²Π	C_∞v
369	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
370	SF	Monosulfur monofluoride	²Π	C_∞v
371	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
372	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
373	BrO	Bromine monoxide	²Π	C_∞v
374	BrO⁺	Bromine monoxide cation
375	SBr	Sulfur monobromide radical
376	SBr⁺	Sulfur monobromide cation
377	SeCl	Selenium monochloride	²Π	C_∞v
378	SeBr	Selenium monobromide
379	BrCl	Bromine monochloride	¹Σ	C_∞v
380	F₂	Fluorine diatomic	¹Σ_g	D_∞h
381	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
382	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
383	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
384	ClF⁺	clorine monofluoride cation	²Π	C_∞v
385	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
386	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
387	BrF	Bromine monofluoride	¹Σ	C_∞v
388	Br₂	Bromine diatomic	¹Σ_g	D_∞h
389	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
390	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
391	HCF	Fluoromethylene	¹A^'	C_s
392	HCF	Fluoromethylene	³A^"	C_s
393	HSiF	fluorosilylene
394	HSiCl	Chlorosilylene
395	HSiBr	monobromosilylene
396	HOF	Hypofluorous acid	¹A^'	C_s
397	HOCl	hypochlorous acid	¹A^'	C_s
398	HOCl⁺	hypochlorous acid cation
399	HOBr	Hypobromous acid	¹A^'	C_s
400	F₂H⁺	Fluorine, protonated	¹A^'	C_s
401	ClFH⁺	Chlorine fluoride, F-protonated
402	FClH⁺	Chlorine fluoride, Cl-protonated
403	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
404	CH₂Br	bromomethyl radical
405	CH₂F	fluoromethyl radical	²A	C_s
406	CH₂F⁺	fluoromethyl cation
407	CH₂Cl⁺	chloromethyl cation
408	CH₂Cl	chloromethyl radical	²A^'	C_s
409	CH₂Cl	chloromethyl radical	²B₁	C_2v
410	NH₂Cl	chloramine	¹A^'	C_s
411	CH₃F⁺	methyl fluoride cation
412	CH₃F	Methyl fluoride	¹A₁	C_3v
413	CH₃Cl	Methyl chloride	¹A₁	C_3v
414	CH₃Cl⁺	Methyl chloride cation
415	SiH₃F	monofluorosilane	¹A₁	C_3v
416	SiH₃Cl	chlorosilane	¹A₁	C₁
417	CH₃Br	methyl bromide	¹A₁	C_3v
418	GeH₃F	monofluorogermane
419	GeH₃Cl	monochlorogermane
420	SiH₃Br	bromosilane	¹A₁	C_3v
421	CH₃I	methyl iodide	¹A₁	C_3v
422	NH₃Cl⁺	protonated monochloroammonia
423	CH₃ClH⁺	methyl chloride, protonated
424	NH₄Cl	Ammonium chloride
425	LiNe⁺	Lithium Neon cation
426	Ar₂	Argon diatomic	¹S_g	D_∞h
427	C₃	carbon trimer	¹Σ_g	D_∞h
428	C₃	carbon trimer	¹A₁	C_2v
429	SiC₂	Silicon dicarbide
430	C₃H₄	cyclopropene	¹A₁	C_2v
431	CH₂CCH₂	allene	¹A₁	D_2d
432	CH₃CCH	propyne	¹A^'	C_3v
433	C₃H₅	Allyl radical	²A₂	C_2v
434	C₃H₆	Cyclopropane	¹A₁^'	D_3h
435	CH₂CHCH₃	Propene	¹A^'	C_s
436	C₃H₇	n-Propyl radical	²A^"	C₁
437	C₃H₇⁺	cyclopropane, protonated
438	CH₃CHCH₃	Isopropyl radical	²A	C₂
439	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
440	C₃H₈	Propane	¹A₁	C_2v
441	Si₃H₈	trisilane
442	LiCN	lithium cyanide	¹Σ	C*V LiCN
443	KCN	Potassium cyanide	¹Σ	C_∞v
444	KCN	Potassium cyanide	¹Σ	C_∞v
445	KCN	Potassium cyanide	¹A^'	C_s
446	ZnCN	Zinc monocyanide	²Σ	C_∞v
447	ZnNC	Zinc isocyanide	²Σ	C_∞v
448	AlCN	Aluminum monocyanide
449	AlNC	Aluminum isocyanide
450	CNN	Diazocarbene
451	N₃	azide radical	²Π_g	D_∞h
452	N₃⁺	azide cation	³Σ	C_∞v
453	HN₃	hydrogen azide	¹A^'	C_s
454	HN₃⁺	Hydrazoic acid cation
455	HNCNH	diiminomethane	¹A	C₂
456	CH₂NN	diazomethane	¹A₁	C_2v
457	NH₂CN	cyanamide	¹A^'	C_s
458	HNNNH⁺	1,2-Triazadienium
459	NH₂NN⁺	hydrazoic acid, protonated
460	CH₃CN	Acetonitrile	¹A₁	C_3v
461	CH₃CN^-	acetonitrile anion	²E	C_3v
462	CH₃CN^-	acetonitrile anion	²A^'	C_s
463	CH₃NC	methyl isocyanide	¹A₁	C_3v
464	CHNCH₂	2H-Azirine
465	CHNHCH	1H-Azirine
466	H₂CCNH	Ethenimine
467	H₂CNCH	methyleneaminomethylene
468	HCCNH₂	Ethynamine
469	HCNCH₂⁺	2H-Azirine cation
470	NH₂CNH⁺	cyanamide, cn protonated
471	NH₃CN⁺	cyanamide, amine protonated
472	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
473	CH₃CH₂NH₂	Ethylamine
474	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
475	Li₂O	dilithium oxide	¹Σ_g	D_∞h
476	Na₂O	disodium monoxide	¹Σ_g	Linear
477	Na₂O	disodium monoxide	¹A₁	C_2v
478	Na₂S	Sodium sulfide
479	Na₂S	Sodium sulfide
480	LiO₂	Lithium dioxide
481	NaO₂	Sodium superoxide
482	NCO	isocyanato radical	²Π	C_∞v
483	N₂O	Nitrous oxide	¹Σ	C_∞v
484	CO₂	Carbon dioxide	¹Σ_g	D_∞h
485	OCS	Carbonyl sulfide	¹Σ	C_∞v
486	CS₂	Carbon disulfide	¹Σ_g	D_∞h
487	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
488	OCSe	Carbonyl selenide	¹Σ	C_∞v
489	SCSe	Carbon sulfide selenide
490	NO₂	Nitrogen dioxide	²A₁	C_2v
491	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
492	NSO	sulfinyl amidogen
493	SNO	Nitrogen oxide sulfide
494	O₃	Ozone	¹A₁	C_s
495	SO₂	Sulfur dioxide	¹A₁	C_2v
496	SSO	Disulfur monoxide	¹A^'	C_s
497	S₃	Sulfur trimer	¹A₁	C_2v
498	S₃	Sulfur trimer
499	SeO₂	Selenium dioxide	¹A₁	C_2v
500	HCCO	ketenyl radical	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_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

Sodium atom

²S

K_h

Potassium atom

²S

K_h

Copper atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

AlH

aluminum monohydride

¹Σ

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 anion

C_3v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

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

GeH

germylidene

²Π

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

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

SiH₂D₂

silane-d2

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

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

Imidogen

³Σ^-

C_∞v

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

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

O⁺

Oxygen atom cation

⁴S

K_h

Sulfur atom

³P

K_h

Sulfur atom

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

100

Hydroxyl radical

²Π

C_∞v

101

OH⁺

hydoxyl cation

³Σ

C_∞v

102

HS^-

mercapto anion

¹Σ

C_∞v

103

HS⁺

sulfur monohydride cation

³Σ

C_∞v

104

CrH

Chromium hydride

⁶Σ

C_∞v

105

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

106

HSe

Selenium monohydride

²Π

C_∞v

107

HSe^-

selenium monohydride anion

¹Σ

C_∞v

108

HSe⁺

selenium monohydride cation

³Σ

C_∞v

109

H₂O

Water

¹A₁

C_2v

110

H₂O^-

water anion

²A₁

C_2v

111

H₂O^-

water anion

²A^'

C_s

112

H₂O⁺

water cation

²B₁

C_2v

113

HDO

Water-d1

¹A₁

C_2v

114

H₂S

Hydrogen sulfide

¹A₁

C_2v

115

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

116

H₂Se

Hydrogen selenide

¹A₁

C_2v

117

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

118

H₃O⁺

hydronium cation

¹A₁

C_3v

119

H₃S⁺

Sulfonium cation

¹A₁

C_3v

120

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

121

Fluorine atom

²P

K_h

122

F^-

Fluorine atom anion

¹S

K_h

123

F⁺

Fluorine atom cation

³S

K_h

124

F⁺

Fluorine atom cation

¹D

K_h

125

Chlorine atom

²P

K_h

126

Cl^-

Chlorine atom anion

¹S

K_h

127

Cl⁺

Chlorine atom cation

³P

K_h

128

Cl⁺

Chlorine atom cation

¹D

K_h

129

Bromine atom

²P

K_h

130

Br^-

Bromine atom anion

¹S

K_h

131

Br⁺

Bromine atom cation

³P

K_h

132

Hydrogen fluoride

¹Σ

C_∞v

133

HF^-

hydrogen fluoride anion

²Σ

C_∞v

134

HF⁺

hydrogen fluoride cation

²Π

C_∞v

135

HCl

Hydrogen chloride

¹Σ

C_∞v

136

HCl^-

hydrogen chloride anion

²Σ

C_∞v

137

HCl⁺

hydrogen chloride cation

²Π

C_∞v

138

HBr

hydrogen bromide

¹Σ

C_∞v

139

HBr^-

hydrogen bromide anion

²Σ

C_∞v

140

HBr⁺

hydrogen bromide cation

²Π

C_∞v

141

Hydrogen iodide

¹Σ

C_∞v

142

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

143

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

144

Neon atom

¹S

K_h

145

Neon atom

146

Ne⁺

Neon atom cation

²P

K_h

147

Argon atom

¹S

K_h

148

Krypton atom

¹S

K_h

149

Kr⁺

Krypton cation

²P

K_h

150

HeLi⁺

Helium Lithium cation

151

ArH⁺

Argon hydride cation

¹Σ

C_∞v

152

KrH⁺

Protonated Krypton

¹Σ

C_∞v

153

Li₂

Lithium diatomic

¹Σ_g

D_∞v

154

NaLi

lithium sodium

¹Σ

C_∞v

155

Na₂

Sodium diatomic

¹Σ_g

D_∞h

156

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

157

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

158

Cu₂

Copper diatomic

¹Σ_g

D_∞h

159

LiAl

Lithium Aluminum

160

NaAl

Sodium aluminum

¹Σ

C_∞v

161

HBBH

Diborane(2)

³Σ_G

D_∞h

162

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

163

B₂H₆

Diborane

¹A_g

D_2h

164

B₂H₆⁺

Diborane cation

165

CaC

Calcium monocarbide

166

BSi

Boron silicide

⁴Σ

C_∞v

167

BSi

Boron silicide

²Σ

C_∞v

168

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

169

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

170

Si₂

Silicon diatomic

³Σ_g

D_∞h

171

GeC

Germanium monocarbide

¹Σ

C_∞v

172

SiGe

Silicon Germanium

173

C₂H

Ethynyl radical

²Σ

C_∞v

174

C₂H^-

Ethynyl anion

¹Σ

C_∞v

175

C₂H₂

Acetylene

¹Σ_g

D_∞h

176

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

177

C₂H₂⁺

acetylene cation

178

CCH₂

vinylidene

¹A₁

C_2v

179

CCH₂

vinylidene

³B₂

C_2v

180

H₂CC^-

vinylidene anion

181

HCCH^-

acetylene anion

182

HCCH^-

acetylene anion

183

Si₂H₂

disilyne

184

Si₂H₂

disilyne

185

Si₂H₂

disilyne

186

Si₂H₂

disilyne

187

CH₃Li

methyl lithium

¹A₁

C_3v

188

CuCH₃

monomethyl copper

¹A₁

C_3v

189

C₂H₃

vinyl

²A^'

C_s

190

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

191

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

192

C₂H₄

Ethylene

¹A_g

D_2h

193

C₂H₄⁺

Ethylene cation

²B₃

D₂

194

Si₂H₄

Disilene

195

Si₂H₄

Disilene

196

Si₂H₄

Disilene

197

C₂H₅

Ethyl radical

²A^'

C_s

198

C₂H₆

Ethane

¹A_1g

D_3d

199

Si₂H₆

disilane

¹E_u

D_3d

200

LiN

Lithium Nitride

³Σ

C_∞v

201

LiP

Lithium monophosphide

202

LiP

Lithium monophosphide

203

MgN

Magnesium Nitride

204

MgN

Magnesium Nitride

205

GaAs

Gallium arsenide

³Π

206

GaAs

Gallium arsenide

¹Σ

207

boron nitride

³Π

C_∞v

208

AlN

Aluminum nitride

³Π_i

C_∞v

209

Cyano radical

²Σ

C_∞v

210

Carbon monophosphide

²Σ

C_∞v

211

SiN

Silicon nitride

²Σ

C_∞v

212

SiP

Silicon monophosphide

²Π

C_∞v

213

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

214

N₂

Nitrogen diatomic

215

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

216

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

217

Phosphorus mononitride

¹Σ

C_∞v

218

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

219

HCN

Hydrogen cyanide

¹Σ

C_∞v

220

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

221

HNC⁺

hydrogen isocyanide cation

222

HCP⁺

Phosphaethyne cation

223

NNH

Dinitrogen monohydride

²A^'

C_s

224

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

225

LiNH₂

lithium amide

226

HBNH

Boranimine

¹Σ

C_∞v

227

H₂NN

Isodiazene

228

N₂H₂

(E)-diazene

¹A_g

C_2h

229

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

230

CH₂NH

Methanimine

¹A^'

C_s

231

CH₂NH⁺

Methanimine cation

232

CHNH₂

aminomethylene

233

CHNH₂⁺

Aminocarbene cation

234

BH₂NH₂

Boranamine

235

N₂H₄

Hydrazine

¹A

C₂

236

CH₃NH₂

methyl amine

¹A^'

C_s

237

SiH₃NH₂

Silane, amino

238

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

239

BH₃PH₃

borane phosphine

240

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

241

N₂H₇⁺

ammonia ammonium dimer

242

LiSe

Lithium monoselenide

243

BeS

beryllium sulfide

¹Σ

C_∞v

244

MgO

magnesium oxide

¹Σ⁺

C_∞v

245

CaO

Calcium monoxide

¹Σ

C_∞v

246

MgS

magnesium sulfide

¹Σ

C_∞v

247

CaS

Calcium sulfide

¹Σ

C_∞v

248

boron monoxide

²Σ

C_∞v

249

BO^-

boron monoxide anion

¹Σ

C_∞v

250

AlO

Aluminum monoxide

²Σ

C_∞v

251

boron sulfide

²Σ

C_∞v

252

AlS

Aluminum sulfide

²Σ

C_∞v

253

GaO

Gallium monoxide

²Σ

C_∞v

254

GaS

Gallium monosulfide

255

Carbon monoxide

¹Σ

C_∞v

256

CO^-

carbon monoxide anion

²Π

C_∞v

257

CO⁺

carbon monoxide cation

²Σ

C_∞v

258

carbon monosulfide

¹Σ

C_∞v

259

SiO

Silicon monoxide

¹Σ

C_∞v

260

SiS

silicon monosulfide

¹Σ

C_∞v

261

CSe

Carbon monoselenide

¹Σ

C_∞v

262

GeO

Germanium monoxide

¹Σ

C_∞v

263

SiSe

Silicon Monoselenide

264

SiSe⁺

Silicon Monoselenide cation

265

GeSe

Germanium monoselenide

266

Nitric oxide

²Π

C_∞v

267

NO^-

nitric oxide anion

³Σ

C_∞v

268

NO⁺

nitric oxide cation

¹Σ

C_∞v

269

Phosphorus monoxide

²Π

C_∞v

270

phosphorus sulfide

²Σ

C_∞v

271

NSe

Nitrogen monoselenide

²Π

C_∞v

272

AsS

Arsenic monosulfide

²Π

C_∞v

273

PSe

Phosphorus monoselenide

²Π

C_∞v

274

AsSe

Arsenic monoselenide

²Π

C_∞v

275

O₂

Oxygen diatomic

³Σ_g

D_∞h

276

O₂^-

oxygen diatomic anion

²Π

D_∞h

277

O₂^--

dioxygen dianion

278

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

279

Sulfur monoxide

³Σ

C_∞v

280

Sulfur monoxide

¹Σ

C_∞v

281

SO⁺

sulfur monoxide cation

²Π

C_∞v

282

S₂

Sulfur diatomic

³Σ_g

D_∞h

283

SeO

Selenium monoxide

³Σ

C_∞v

284

Se₂

Selenium diatomic

³Σ_g

D_∞h

285

LiOH

lithium hydroxide

¹Σ

C_∞v

286

KOH

Potassium hydroxide

¹Σ

C_∞v

287

BeOH

beryllium monohydroxide

²A^'

C_s

288

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

289

HBO

Boron hydride oxide

¹Σ

C_∞v

290

HBS

hydrogen boron sulfide

¹Σ

C_∞v

291

COH

Hydroxymethylidyne

292

HCO

Formyl radical

²A^'

C_s

293

HCO^-

formyl anion

¹A^'

C_s

294

HCO⁺

Formyl cation

¹Σ

C_∞v

295

HCS

Thioformyl radical

²A^'

C_s

296

HNO

Nitrosyl hydride

¹A^'

C_s

297

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

298

HO₂⁺

Hydroperoxy cation

³A^"

C_s

299

HSO⁺

Sulfur Monoxide, S-protonated

300

SOH

Sulfur Hydroxide

301

SOH⁺

Sulfur Monoxide, protonated

302

H₂CO

Formaldehyde

¹A₁

C_2v

303

H₂CO^-

formaldehyde anion

²A^'

C_s

304

H₂CO^-

formaldehyde anion

305

H₂CO⁺

formaldehyde cation

²B₂

C_2v

306

H₂CS

Thioformaldehyde

¹A₁

C_2v

307

H₂CS^-

thioformaldehyde anion

308

H₂CS^-

thioformaldehyde anion

309

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

310

H₂CSe

Selenoformaldehyde

311

H₂O₂

Hydrogen peroxide

¹A

C₂

312

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

313

H₂OO

water oxide

314

HOSH

hydrogen thioperoxide

315

H₂S₂

Disulfane

¹A

C₂

316

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

317

H₂Se₂

hydrogen diselenide

318

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

319

CH₃O^-

methoxy anion

¹A₁

C_3v

320

NH₂OH

hydroxylamine

¹A^'

C_s

321

NH₂OH⁺

Hydroxylamine cation

322

NH₂SH

Thiohydroxylamine

323

NH₂SH

Thiohydroxylamine

324

NH₃S

sulfidoazane

325

CH₃OH

Methyl alcohol

¹A^'

C_s

326

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

327

CH₃SH

Methanethiol

¹A^'

C_s

328

SiH₃OH

silanol

329

NH₂OH₂⁺

protonated hydroxylamine

330

NH₃OH⁺

N-protonated hydroxylamine

331

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

332

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

333

LiF

lithium fluoride

¹Σ

C_∞v

334

LiCl

lithium chloride

¹Σ

C_∞v

335

NaF

sodium fluoride

¹Σ

C_∞v

336

NaF⁺

sodium fluoride cation

²Σ

C_∞v

337

CuF

Copper monofluoride

¹Σ

C_∞v

338

LiBr

Lithium Bromide

¹Σ

C_∞v

339

CuCl

Copper monochloride

¹Σ

C_∞v

340

NaBr

Sodium Bromide

¹Σ

C_∞v

341

LiF⁺

lithium fluoride cation

²Π

C_∞v

342

CaF

Calcium monofluoride

²Σ

C_∞v

343

CaCl

calcium monochloride

²Σ

C_∞v

344

CaBr

Calcium monobromide

345

Boron monofluoride

¹Σ

C_∞v

346

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

347

BCl

boron monochloride

¹Σ

C_∞v

348

GaF

Gallium monofluoride

¹Σ

C_∞v

349

AlBr

Aluminum monobromide

350

GaCl

Gallium monochloride

¹Σ_G

C_∞v

351

GaBr

Gallium monobromide

352

Fluoromethylidyne

²Π

C_∞v

353

CF^-

carbon monofluoride anion

³Σ

C_∞v

354

SiF

silicon monofluoride

²Π

C_∞v

355

SiCl

Clorosilylidyne

²Π

C_∞v

356

CBr

Carbon monobromide

²Π

C_∞v

357

GeF

Germanium monofluoride

²Π

C_∞v

358

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

359

GeCl

Germanium monochloride

²Π

C_∞v

360

GeCl⁺

Germanium monochloride cation

361

SiBr

Silicon monobromide

²Π

C_∞v

362

SiBr⁺

Silicon monobromide cation

363

nitrogen fluoride

³Σ

C_∞v

364

NCl

nitrogen monochloride

³Σ

C_∞v

365

phosphorus monofluoride

³Σ

C_∞v

366

AsCl

Arsenic monochloride

³Σ

C_∞v

367

PBr

Phosphorus monobromide

368

ClO

Monochlorine monoxide

²Π

C_∞v

369

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

370

Monosulfur monofluoride

²Π

C_∞v

371

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

372

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

373

BrO

Bromine monoxide

²Π

C_∞v

374

BrO⁺

Bromine monoxide cation

375

SBr

Sulfur monobromide radical

376

SBr⁺

Sulfur monobromide cation

377

SeCl

Selenium monochloride

²Π

C_∞v

378

SeBr

Selenium monobromide

379

BrCl

Bromine monochloride

¹Σ

C_∞v

380

F₂

Fluorine diatomic

¹Σ_g

D_∞h

381

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

382

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

383

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

384

ClF⁺

clorine monofluoride cation

²Π

C_∞v

385

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

386

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

387

BrF

Bromine monofluoride

¹Σ

C_∞v

388

Br₂

Bromine diatomic

¹Σ_g

D_∞h

389

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

390

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

391

HCF

Fluoromethylene

¹A^'

C_s

392

HCF

Fluoromethylene

³A^"

C_s

393

HSiF

fluorosilylene

394

HSiCl

Chlorosilylene

395

HSiBr

monobromosilylene

396

HOF

Hypofluorous acid

¹A^'

C_s

397

HOCl

hypochlorous acid

¹A^'

C_s

398

HOCl⁺

hypochlorous acid cation

399

HOBr

Hypobromous acid

¹A^'

C_s

400

F₂H⁺

Fluorine, protonated

¹A^'

C_s

401

ClFH⁺

Chlorine fluoride, F-protonated

402

FClH⁺

Chlorine fluoride, Cl-protonated

403

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

404

CH₂Br

bromomethyl radical

405

CH₂F

fluoromethyl radical

²A

C_s

406

CH₂F⁺

fluoromethyl cation

407

CH₂Cl⁺

chloromethyl cation

408

CH₂Cl

chloromethyl radical

²A^'

C_s

409

CH₂Cl

chloromethyl radical

²B₁

C_2v

410

NH₂Cl

chloramine

¹A^'

C_s

411

CH₃F⁺

methyl fluoride cation

412

CH₃F

Methyl fluoride

¹A₁

C_3v

413

CH₃Cl

Methyl chloride

¹A₁

C_3v

414

CH₃Cl⁺

Methyl chloride cation

415

SiH₃F

monofluorosilane

¹A₁

C_3v

416

SiH₃Cl

chlorosilane

¹A₁

C₁

417

CH₃Br

methyl bromide

¹A₁

C_3v

418

GeH₃F

monofluorogermane

419

GeH₃Cl

monochlorogermane

420

SiH₃Br

bromosilane

¹A₁

C_3v

421

CH₃I

methyl iodide

¹A₁

C_3v

422

NH₃Cl⁺

protonated monochloroammonia

423

CH₃ClH⁺

methyl chloride, protonated

424

NH₄Cl

Ammonium chloride

425

LiNe⁺

Lithium Neon cation

426

Ar₂

Argon diatomic

¹S_g

D_∞h

427

C₃

carbon trimer

¹Σ_g

D_∞h

428

C₃

carbon trimer

¹A₁

C_2v

429

SiC₂

Silicon dicarbide

430

C₃H₄

cyclopropene

¹A₁

C_2v

431

CH₂CCH₂

allene

¹A₁

D_2d

432

CH₃CCH

propyne

¹A^'

C_3v

433

C₃H₅

Allyl radical

²A₂

C_2v

434

C₃H₆

Cyclopropane

¹A₁^'

D_3h

435

CH₂CHCH₃

Propene

¹A^'

C_s

436

C₃H₇

n-Propyl radical

²A^"

C₁

437

C₃H₇⁺

cyclopropane, protonated

438

CH₃CHCH₃

Isopropyl radical

²A

C₂

439

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

440

C₃H₈

Propane

¹A₁

C_2v

441

Si₃H₈

trisilane

442

LiCN

lithium cyanide

¹Σ

C*V LiCN

443

KCN

Potassium cyanide

¹Σ

C_∞v

444

KCN

Potassium cyanide

¹Σ

C_∞v

445

KCN

Potassium cyanide

¹A^'

C_s

446

ZnCN

Zinc monocyanide

²Σ

C_∞v

447

ZnNC

Zinc isocyanide

²Σ

C_∞v

448

AlCN

Aluminum monocyanide

449

AlNC

Aluminum isocyanide

450

CNN

Diazocarbene

451

N₃

azide radical

²Π_g

D_∞h

452

N₃⁺

azide cation

³Σ

C_∞v

453

HN₃

hydrogen azide

¹A^'

C_s

454

HN₃⁺

Hydrazoic acid cation

455

HNCNH

diiminomethane

¹A

C₂

456

CH₂NN

diazomethane

¹A₁

C_2v

457

NH₂CN

cyanamide

¹A^'

C_s

458

HNNNH⁺

1,2-Triazadienium

459

NH₂NN⁺

hydrazoic acid, protonated

460

CH₃CN

Acetonitrile

¹A₁

C_3v

461

CH₃CN^-

acetonitrile anion

²E

C_3v

462

CH₃CN^-

acetonitrile anion

²A^'

C_s

463

CH₃NC

methyl isocyanide

¹A₁

C_3v

464

CHNCH₂

2H-Azirine

465

CHNHCH

1H-Azirine

466

H₂CCNH

Ethenimine

467

H₂CNCH

methyleneaminomethylene

468

HCCNH₂

Ethynamine

469

HCNCH₂⁺

2H-Azirine cation

470

NH₂CNH⁺

cyanamide, cn protonated

471

NH₃CN⁺

cyanamide, amine protonated

472

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

473

CH₃CH₂NH₂

Ethylamine

474

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

475

Li₂O

dilithium oxide

¹Σ_g

D_∞h

476

Na₂O

disodium monoxide

¹Σ_g

Linear

477

Na₂O

disodium monoxide

¹A₁

C_2v

478

Na₂S

Sodium sulfide

479

Na₂S

Sodium sulfide

480

LiO₂

Lithium dioxide

481

NaO₂

Sodium superoxide

482

NCO

isocyanato radical

²Π

C_∞v

483

N₂O

Nitrous oxide

¹Σ

C_∞v

484

CO₂

Carbon dioxide

¹Σ_g

D_∞h

485

OCS

Carbonyl sulfide

¹Σ

C_∞v

486

CS₂

Carbon disulfide

¹Σ_g

D_∞h

487

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

488

OCSe

Carbonyl selenide

¹Σ

C_∞v

489

SCSe

Carbon sulfide selenide

490

NO₂

Nitrogen dioxide

²A₁

C_2v

491

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

492

NSO

sulfinyl amidogen

493

SNO

Nitrogen oxide sulfide

494

O₃

Ozone

¹A₁

C_s

495

SO₂

Sulfur dioxide

¹A₁

C_2v

496

SSO

Disulfur monoxide

¹A^'

C_s

497

S₃

Sulfur trimer

¹A₁

C_2v

498

S₃

Sulfur trimer

499

SeO₂

Selenium dioxide

¹A₁

C_2v

500

HCCO

ketenyl radical

²Π

C_∞v

501

HCCO

ketenyl radical

²A^"

C_s

502

HCNO

fulminic acid

¹Σ

C_∞v

503

HNCS

Isothiocyanic acid

504

HSCN

thiocyanic acid

¹A^'

C_s

505

HOCO

Hydrocarboxyl radical

¹A^'

cis

506

HOCO

Hydrocarboxyl radical

¹A^'

trans

507

O₃H⁺

protonated ozone

¹A^'

C_s

508

O₃H⁺

protonated ozone

509

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

510

C₂H₂O

Oxirene

¹A₁

C_2v

511

CH₂CO

Ketene

¹A₁

C_2v

512

HCCOH

ethynol

¹A^'

C_s

513

CH₂CS

Thioketene

514

Be(OH)₂

Beryllium hydroxide

515

Be(OH)₂

Beryllium hydroxide

516

CH₂O₂

Dioxirane

¹A₁

C_2v

517

H₂COO

Dioxymethyl radical

²A^'

C_s

518

H₂COO⁺

dioxymethyl cation

²A^'

C_s

519

HCOOH

Formic acid

¹A^'

C_s

520

HCOOH

Formic acid

521

BH₃CO

Borane carbonyl

¹A₁

C_3v

522

CH₂COH⁺

ketene, protonated

523

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

524

CHSNH₂

thioformamide

525

NHCHSH

Methanimidothioic acid

526

C₂H₄O

Ethylene oxide

¹A₁

C_2v

527

C₂H₄O⁺

ethylene oxide cation

528

CH₃CHO

Acetaldehyde

¹A^'

C_s

529

CH₃CHO⁺

acetaldehyde cation

530

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

531

C₂H₄S

Thiirane

¹A₁

C_2v

532

CH₂CHSH

Ethenethiol

533

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

534

NH₂CHOH⁺

Formamide, O-protonated

535

CH₃SSH

Hydrogen methyl disulfide

536

HSCH₂SH

Methanedithiol

537

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

538

NH₂CH₂OH

aminomethanol

539

CH₃CH₂SH

ethanethiol

¹A^'

C_s

540

CH₃CH₂SH

ethanethiol

¹A

C₁

541

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

542

CH₃SCH₃⁺

dimethyl sulfide cation

543

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

544

CNF

iso cyanogen fluoride

¹Σ

C_∞v

545

ClCN

chlorocyanogen

¹Σ

C_∞v

546

BrCN

Cyanogen bromide

¹Σ

C_∞v

547

FBO

Boron monofluoride monoxide

548

BeBr₂

Beryllium bromide

549

CaBr₂

Calcium dibromide

550

CaF₂

Calcium difluoride

¹Σ_g

C_2v

551

BF₂

Boron difluoride radical

²A₁

C_2v

552

FNO

Nitrosyl fluoride

¹A^'

C_s

553

ClNO

Nitrosyl chloride

¹A^'

C_s

554

FNS

Thionitrosyl fluoride

¹A^'

C_s

555

FSN

Thiazyl fluoride

¹A^'

C_s

556

OPCl

Phosphorus oxychloride

557

CF₂

Difluoromethylene

¹A₁

D_∞h

558

CFCl

chlorofluoromethylene

¹A^'

C_s

559

SiF₂

Silicon difluoride

¹A₁

C_2v

560

GeCl₂

Germanium dichloride

¹A₁

C_2v

561

CBr₂

dibromomethylene

¹A₁

C_2v

562

CBr₂

dibromomethylene

³B₁

C_2v

563

FOO⁺

Fluorine dioxide cation

564

OClO

Chlorine dioxide

²B₁

D_∞h

565

OClO^-

Chlorine dioxide anion

¹A^'

C_s

566

ClSO

Sulfur chloride oxide

²A^"

C_s

567

BrOO

Bromine dioxide

568

PF₂

Phosphorus difluoride

569

PF₂⁺

Phosphorus difluoride cation

570

FClO

chlorosyl fluoride

¹A^'

C_s

571

ClOF

Chlorine hypofluorite

¹A^'

C_s

572

SF₂

sulfur difluoride

¹A₁

C_2v

573

SeF₂

Selenium difluoride

574

SeCl₂

Selenium Dichloride

575

SBr₂

Sulfur dibromide

576

SeBr₂

Selenium dibromide

577

Br₃^-

tribromide anion

578

SFCl

Sulfur chloride fluoride

579

HCCF

Fluoroacetylene

¹Σ

C_∞v

580

HCCBr

bromoacetylene

¹Σ

C_∞v

581

HFCO

formyl fluoride

¹A^'

C_s

582

CHF₂

difluoromethyl radical

²A

C_s

583

CHF₂⁺

difluoromethyl cation

584

CHFCl

Chlorofluoromethyl radical

585

CHFCl⁺

Chlorofluoromethyl cation

586

CHCl₂⁺

dichloromethyl cation

587

CHBr₂

dibromomethyl radical

588

NHF₂

difluoramine

589

NHCl₂

dichloroamine

590

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

591

SiH₂F₂

difluorosilane

592

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

593

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

594

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

595

CH₂FI

fluoroiodomethane

596

CH₂Br₂

dibromomethane

¹A₁

C_2v

597

CH₂I₂

Diiodomethane

598

CH₃MgBr

Methyl Magnesium Bromide

599

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

600

C₂H₃Br

vinyl bromide

¹A^'

C_s

601

CH₂FOH

fluoromethanol

602

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

603

CHClCH₃

1-chloroethyl radical

²A

C₁

604

C₂H₅F

fluoroethane

¹A^'

C_s

605

C₂H₅Br

Ethyl bromide

¹A^'

C_s

606

C₄

Carbon tetramer

³Σ_g

D_∞h

607

C₄

Carbon tetramer

608

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

609

C₄H₄

Tetrahedrane

610

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

611

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

612

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

613

As₄

Arsenic tetramer

¹A₁

T_d

614

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

615

H₂CNCN

cyanamide, methylene

616

HNCCNH

Ethenediimine

617

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

618

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

619

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

620

C₂H₅CN

ethyl cyanide

¹A^'

C_s

621

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

622

H₂NCHCHNH₂

diaminoethylene

623

CH₇N₃

triaminomethane

624

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

625

N(SiH₃)₃

trisilylamine

626

(CH₃)₃NH⁺

protonated trimethyl amine

627

Na₂O₂

disodium dioxide

628

K₂O₂

dipotassium dioxide

629

ONNO

NO dimer

¹A_g

trans C2H

630

ONNO

NO dimer

¹A₁

cis C2V

631

S₂N₂

Disulfur dinitride

¹A_G

D_2h

632

CS₃^--

Carbonotrithioate

633

SO₃

Sulfur trioxide

¹A₁^'

D_3h

634

SO₃^--

Sulfate dianion

635

S₄

Sulfur tetramer

636

S₄

Sulfur tetramer

637

S₄

Sulfur tetramer

638

HNO₃

Nitric acid

¹A^'

C_s

639

C₃H₂O

Propadienal

640

C₃H₂O

Propadienal

641

C₂H₂O₂

Ethanedial

¹A_g

C_2h

642

CH₃NCO

methylisocyante

643

HOCH₂CN

cyanomethanol

644

CH₃NO₂

Methane, nitro-

¹A^'

C_s

645

H₃AlO₃

Aluminum hydroxide

646

CH₂CHCHO

Acrolein

¹A^'

C_s

647

CH₂CHCHO

Acrolein

648

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

649

CH₂C(OH)NH₂

1-amino vinyl alchohol

650

CH₃C(OH)=NH

Ethaninidic acid

651

CH₃CSNH₂

Ethanethioamide

652

C₃H₅OH

Cyclopropanol

¹A

C₁

653

C₃H₆O

Acetone enol

¹A^'

C_s

654

CH₃CH₂CHO

Propanal

¹A^'

C_s

655

C₃H₇OH

1-Propanol

¹A^'

C_s

656

C₃H₇OH

1-Propanol

657

Li₂F₂

Lithium fluoride dimer

658

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

659

FNO₂

Nitryl fluoride

¹A₁

C_2v

660

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

661

CF₂O

Carbonic difluoride

¹A₁

C_2v

662

CF₂O⁺

Carbonic difluoride cation

663

BF₃

Borane, trifluoro-

¹A^'

D_3h

664

BF₃⁺

boron trifluoride cation

665

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

666

BClF₂

Chlorodifluoroborane

667

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

668

BCl₃⁺

Boron Trichloride cation

669

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

670

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

671

CF₂Cl

difluorochloromethyl radical

672

CFCl₂

dichlorofluoromethyl radical

673

CBr₃

tribromomethyl radical

674

ClO₂F

Chloryl fluoride

¹A^'

C_s

675

SSCl₂

Thiothionyl chloride

676

NF₃

Nitrogen trifluoride

¹A₁

C_3v

677

NCl₃

nitrogen trichloride

¹A₁

C_3v

678

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

679

HClO₃

Chloric Acid

¹A^'

C_s

680

HClO₃

Chloric Acid

¹A

C₁

681

CHF₃

Methane, trifluoro-

¹A₁

C_3v

682

SiHF₃

trifluorosilane

683

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

684

CHFClBr

fluorochlorobromomethane

¹A

C₁

685

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

686

CHF₂I

difluoroiodomethane

687

CHBr₂F

dibromofluoromethane

688

CHFClI

fluorochloroiodomethane

689

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

690

AsF₃H⁺

Arsenic trifluoride, protonated

691

C₂H₂F₂

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

¹A_g

C_2h

692

C₂H₂F₂

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

¹A₁

C_2v

693

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

694

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

695

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

696

CHBrCHBr

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

697

CHBrCHBr

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

698

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

699

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

700

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

701

CH₂BrCH₂Cl

1-bromo-2-chloroethane

702

CH₂BrCH₂Cl

1-bromo-2-chloroethane

703

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

704

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

705

CH₂CHCH₂F

Allyl Fluoride

706

CH₂CHCH₂F

Allyl Fluoride

707

CH₃CHCHF

trans-1-Fluoro-1-propene

708

CH₂FCH₂OH

2-fluoroethanol

709

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

710

CH₂FCH₂CH₃

1-Fluoropropane

711

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

712

B₅H₉

pentaborane9

713

C₅H₄

pentatetraene

714

C₅H₆

Propellane

¹A₁

D_3h

715

C₅H₈

Bicyclo[1.1.1]pentane

716

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

717

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

718

C₄H₅N

Pyrrole

¹A₁

C_2v

719

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

720

B₂O₃

diboron trioxide

721

B₂O₃

diboron trioxide

722

CaCO₃

Calcium Carbonate

¹A₁

C_2v

723

CHOOCHO

diformyl ether

724

C₃H₃NS

Thiazole

725

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

726

C₄H₄Se

selenophene

727

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

728

CH₂CHSCHCH₂

Divinyl sulfide

729

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

730

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

731

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

732

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

733

C₄H₁₀O

Methyl propyl ether

¹A

C₁

734

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

735

C₄H₉SH

1-Butanethiol

736

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

737

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

738

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

739

CBrCl₂F

bromodichlorofluoromethane

740

CBr₂ClF

dibromochlorofluoromethane

741

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

742

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

743

CBr₄

Carbon tetrabromide

¹A₁

T_d

744

SiBr₄

Silicon tetrabromide

¹A₁

T_d

745

GeBr₄

Germanium tetrabromide

746

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

747

SeF₄

Selenium tetrafluoride

748

SCl₄

Sulfur tetrachloride

749

C₂HF₃

Trifluoroethylene

¹A^'

C_s

750

HClO₄

perchloric acid

¹A

C_s

751

CH₂ClCCCl

1,3-dichloropropyne

752

CHCl₂CCH

3,3-dichloropropyne

753

CHCl₂CHO

dichloroacetaldehyde

754

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

755

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

756

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

757

CH₂FCH₂CH₂F

1,3-difluoropropane

758

C₂H₂N₂O

Furazan

759

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

760

C₆H₂

hexatriyne

¹Σ_g

D_∞h

761

C₆H₆

Prismane

762

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

763

C₆H₆

Benzvalene

¹A₁

C_2v

764

C₆H₆

Dewar Benzene

765

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

766

N₃P₃

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

767

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

768

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

769

C₃H₂O₃

vinylene carbonate

770

C₅H₆O

2H-Pyran

771

C₅H₆O

Pentadienal

772

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

773

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

774

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

775

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

776

C₄F₂

difluorobutadiyne

777

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

778

C₂ClF₃

Ethene, chlorotrifluoro-

779

C₂Br₄

tetrabromoethene

780

SiF₅^-

silicon pentafluoride anion

781

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

782

CHCl₂CHCl₂

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

783

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

784

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

785

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

786

CH(CN)₃

tricyanomethane

787

HN=C=C(CN)₂

Dicyanoketenimine

788

C₇H₁₀

Norbornene

789

F₂CCCF₂

tetrafluoroallene

790

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

791

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

792

S₄N₄

Tetrasulfur tetranitride

793

C₆H₅CHO

benzaldehyde

¹A^'

C_s

794

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

795

C₆H₄Cl₂

1,4-dichlorobenzene

796

C₆H₅NO

nitrosobenzene

¹A^'

C_s

797

C₃F₆

hexafluoropropene

798

C₈H₁₈O

1-Octanol

799

C₁₀H₁₀

bullvalene

800

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

801

S₂F₁₀

disulphur decafluoride

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	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li⁺	Lithium atom cation	li+
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH^-	sodium hydride anion	nah-
20	NaH⁺	sodium hydride cation	nah+
21	KH⁺	Potassium hydrogen cation	kh+
22	CuH	Copper monohydride	cuh
23	Be^-	Beryllium atom anion	be-
24	Mg^-	Magnesium atom anion	mg-
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	CaH⁺	Calcium monohydride cation	cah+
34	TiH	Titanium monohydride	tih
35	ZnH	Zinc monohydride	znh
36	BeH₂	beryllium dihydride	beh2
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	Sc	Scandium atom	sc
41	Sc⁺	Scandium cation	sc+
42	BH^-	boron monohydride anion	bh-
43	BH⁺	boron monohydride cation	bh+
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	ScH	Scandium monohydride	sch
47	ScH⁺	Scandium monohydride cation	sch+
48	BH₂	boron dihydride	bh2
49	BH₂^-	boron dihydride anion	bh2-
50	BH₂⁺	Boron dihydride cation	bh2+
51	AlH₂	aluminum dihydride	alh2
52	AlH₂^-	aluminum dihydride anion	alh2-
53	AlH₂⁺	aluminum dihydride cation	alh2+
54	BH₃	boron trihydride	bh3
55	BH₃^-	boron trihydride anion	bh3-
56	AlH₃	aluminum trihydride	alh3
57	AlH₃⁺	aluminum trihydride cation	alh3+
58	ScH₃	Scandium trihydride	sch3
59	GaH₃	Gallium trihydride	gah3
60	BH₄	borohydride	bh4
61	AlH₄^-	Aluminum tetrahydride anion	alh4-
62	C^-	Carbon atom anion	c-
63	Ti	Titanium atom	ti
64	Ti^-	Titanium atom anion	ti-
65	Ti⁺	Titanium atom cation	ti+
66	Sn	Tin atom	sn
67	Sn⁺	Tin cation	sn+
68	CH^-	methylidyne anion	ch-
69	CH⁺	Methylidyne cation	ch+
70	SiH^-	silicon monohydride anion	sih-
71	SiH⁺	silicon monohydride cation	sih+
72	GeH⁺	Germaniun monohyrdide cation	geh+
73	CH₂	Methylene	ch2
74	CH₂⁺	methylene cation	ch2+
75	SiH₂	silicon dihydride	sih2
76	SiH₂^-	silicon dihydride anion	sih2-
77	SiH₂⁺	silicon dihydride cation	sih2+
78	GeH₂^-	germylene anion	geh2-
79	CH₃	Methyl radical	ch3
80	CH₃^-	methyl anion	ch3-
81	CH₃⁺	methyl cation	ch3+
82	SiH₃^-	Silyl anion	sih3-
83	CD₄	methane-d4	cd4
84	CH₂D₂	methane-d2	ch2d2
85	CH₃D	methane-d	ch3d
86	CH₄^-	Methane anion	ch4-
87	CH₄⁺	Methane cation	ch4+
88	CHD₃	methane-d3	chd3
89	SiH₄	Silane	sih4
90	SiH₄⁺	Silane cation	sih4+
91	SnH₄	Stannane	snh4
92	N^-	Nitrogen atom anion	n-
93	P^-	Phosphorus atom anion	p-
94	P⁺	Phosphorus atom cation	p+
95	V	Vanadium atom	v
96	Sb	Antimony atom	sb
97	NH^-	Imidogen anion	nh-
98	NH⁺	imidogen cation	nh+
99	PH^-	phosphorus monohydride anion	ph-
100	PH⁺	phosphorus monohydride cation	ph+
101	AsH⁺	Arsenic monohydride cation	ash+
102	SbH	Antimony monohydride	sbh
103	ND₂	Amidogen-d2	nd2
104	NH₂^-	amino anion	nh2-
105	PH₂	Phosphino radical	ph2
106	PH₂^-	Phosphino anion	ph2-
107	PH₂⁺	Phosphino cation	ph2+
108	AsH₂	Arsenic dihydride	ash2
109	AsH₂⁺	Arsenic dihydride cation	ash2+
110	ND₃	Ammonia-d3	nd3
111	NH₃^-	Ammonia anion	nh3-
112	NH₃⁺	ammonia cation	nh3+
113	SbH₃	Stibine	sbh3
114	NH₄⁺	ammonium cation	nh4+
115	PH₄⁺	phosphonium cation	ph4+
116	O^-	Oxygen atom anion	o-
117	S^-	Sulfur atom anion	s-
118	S⁺	Sulfur atom cation	s+
119	Cr	Chromium atom	cr
120	Te	Tellurium atom	te
121	Te⁺	Tellurium atom cation	te+
122	DO	Hydroxyl-d	od
123	OH^-	hydroxide anion	oh-
124	DS	Mercapto-d	ds
125	HS	Mercapto radical	hs
126	TeH	Telluryl radical	teh
127	D₂O	Deuterium oxide	d2o
128	D₂S	Hydrogen sulfide-d2	d2s
129	H₂S^-	Hydrogen sulfide anion	h2s-
130	H₂Te	Hydrogen Telluride	h2te
131	Mn	Manganese atom	mn
132	I	Iodine atom	iodine
133	I^-	Iodine atom anion	iodine-
134	I⁺	Iodine atom cation	iodine+
135	DF	Hydrofluoric acid-d	df
136	DCl	Hydrochloric acid-d	dcl
137	HI⁺	Hydrogen iodide cation	hi+
138	H₂F⁺	dihydrogen fluoride cation	h2f+
139	H₂I⁺	Iodonium	h2i+
140	Ne^-	Neon atom anion	ne-
141	Ar^-	Argon atom anion	ar-
142	Ar⁺	Argon atom cation	ar+
143	Fe	Iron atom	fe
144	Xe	Xenon atom	xe
145	NeH	neon hydrogen	neh
146	NeH⁺	neon hydrogen cation	neh+
147	XeH⁺	Xenon, protonated	xeh+
148	H₂Ar	H2 Ar dimer	h2ar
149	Co	Cobalt atom	cobalt
150	Ni	Nickel atom	ni
151	Li₂^-	lithium diatomic anion	li2-
152	Li₂⁺	lithium diatomic cation	li2+
153	NaLi^-	lithium sodium anion	lina-
154	NaLi⁺	lithium sodium cation	lina+
155	LiK	Lithium Potassium	lik
156	NaK	Sodium Potassium	nak
157	NaK⁺	Sodium Potassium diatomic cation	nak+
158	K₂	Potassium diatomic	k2
159	LiBe	Lithium Beryllium	libe
160	LiMg	Lithium magnesium	limg
161	NaBe	Sodium Beryllium	nabe
162	NaMg	Sodium Magnesium	namg
163	Be₂	Beryllium diatomic	be2
164	Be₂^-	Beryllium diatomic anion	be2-
165	Be₂⁺	Beryllium diatomic cation	be2+
166	BeMg	Beryllium Magnesium	bemg
167	Mg₂	Magnesium diatomic	mg2
168	Mg₂^-	magnesium diatomic anion	mg2-
169	Mg₂⁺	magnesium diatomic cation	mg2+
170	Ca₂	Calcium diatomic	ca2
171	LiB	Lithium boride	lib
172	BeB	Beryllium monoboride	beb
173	B₂	Boron diatomic	b2
174	B₂^-	Boron diatomic anion	b2-
175	B₂⁺	Boron diatomic cation	b2+
176	BAl	Boron Aluminum	bal
177	Al₂	Aluminum diatomic	al2
178	Al₂^-	aluminum diatomic anion	al2-
179	Al₂⁺	aluminum diatomic cation	al2+
180	BGa	Boron Gallium	bga
181	AlGa	Aluminum Gallium	alga
182	Ga₂	Gallium diatomic	ga2
183	LiBH₄	Lithium borohydride	libh4
184	HBHHBH	Diborane(4) C2V	hbhhbh
185	Al₂H₆	dialane	al2h6
186	Ga₂H₆	digallane	ga2h6
187	LiC	Lithium Carbide	lic
188	BeC	Beryllium Carbide	bec
189	BC	boron monocarbide	bc
190	BC^-	boron monocarbide anion	bc-
191	BC⁺	boron monocarbide cation	bc+
192	AlC	Aluminum carbide	alc
193	C₂⁺	carbon diatomic cation	c2+
194	SiC	silicon monocarbide	sic
195	SiC^-	silicon monocarbide anion	sic-
196	SiC⁺	silicon monocarbide cation	sic+
197	Si₂^-	silcon diatomic anion	si2-
198	Si₂⁺	silcon diatomic cation	si2+
199	Ge₂	Germanium diatomic	ge2
200	C₂H⁺	Ethynyl cation	c2h+
201	ZnCH₂	Zinc methylene	znch2
202	ZnCH₃	Zinc monomethyl	znch3
203	CH₂BH	methyleneborane	ch2bh
204	C₂H₃^-	vinyl anion	c2h3-
205	C₂H₄^-	Ethylene anion	c2h4-
206	CH₃CH	methylmethylene	ch3ch
207	CH₂SiH₂	silaethylene	ch2sih2
208	CH₃BH₂	methylborane	ch3bh2
209	C₂H₅^-	Ethyl anion	c2h5-
210	C₂H₅⁺	Ethyl cation	c2h5+
211	C₂H₆⁺	ethane cation	c2h6+
212	CH₃SiH₃	methyl silane	ch3sih3
213	GeH₃CH₃	methyl germane	geh3ch3
214	C₂H₇⁺	Ethane, protonated	c2h7+
215	LiN⁺	Lithium Nitride cation	lin+
216	BeN	Beryllium mononitride	ben
217	BeN^-	Beryllium mononitride anion	ben-
218	BeN⁺	Beryllium mononitride cation	ben+
219	BN^-	boron nitride anion	bn-
220	AlN^-	aluminum mononitride anion	aln-
221	AlN⁺	aluminum mononitride cation	aln+
222	BP	Boron monophosphide	bp
223	AlP	Aluminum monophosphide	alp
224	GaN	Gallium mononitride	gan
225	GaP	Gallium monophosphide	gap
226	BN⁺	boron nitride cation	bn+
227	CN^-	cyanide anion	cn-
228	CN⁺	Cyano cation	cn+
229	CP^-	carbon monophosphide anion	cp-
230	CP⁺	carbon monophosphide cation	cp+
231	SiN^-	silicon mononitride anion	sin-
232	SiN⁺	silicon mononitride cation	sin+
233	SiP^-	Silicon monophosphide anion	sip-
234	SiP⁺	Silicon monophosphide cation	sip+
235	TiN	Titanium mononitride	tin
236	PN^-	phosphorus nitride anion	pn-
237	PN⁺	phosphorus nitride cation	pn+
238	P₂^-	phosphorus diatomic anion	p2-
239	P₂⁺	phosphorus diatomic cation	p2+
240	AsN	Arsenic mononitride	asn
241	AsP	Arsenic monophosphide	asp
242	SbN	Antimony nitride	sbn
243	As₂	Arsenic diatomic	as2
244	HNB	hydrogen nitrogen boron	hnb
245	HNC	hydrogen isocyanide	hnc
246	HCN^-	Hydrogen cyanide anion	hcn-
247	HCP	Phosphaethyne	hcp
248	HPO	Hydrogen phosphorus oxide	hpo
249	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
250	CNH₂	Aminomethylidyne radical	cnh2
251	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
252	H₂CN	Dihydrogen cyanide radical	h2cn
253	H₂CN⁺	hydrocyanonium cation	h2cn+
254	HCNH	methyleneazane	hcnh
255	HCNH⁺	N-protonated HCN	hcnh+
256	N₂H₂	(Z)-Diazene	n2h2z
257	CH₂PH	Phosphaethene	ch3p
258	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
259	N₂H₄⁺	hydrazine cation	n2h4+
260	P₂H₄	Diphosphine	p2h4
261	CH₃NH₂⁺	methyl amine cation	ch3nh2+
262	CH₃PH₂	Methyl phosphine	ch3ph2
263	BH₃NH₃	borane ammonia	bh3nh3
264	CH₃NH₃⁺	protonated methylamine	ch3nh3+
265	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
266	NH₃NH₃	Ammonia Dimer	nh3nh3
267	LiO	lithium oxide	lio
268	LiO^-	lithium oxide anion	lio-
269	LiO⁺	lithium oxide cation	lio+
270	LiS	Lithium monosulfide	lis
271	LiS⁺	Lithium sulfide cation	lis+
272	NaO	sodium monoxide	nao
273	NaO^-	sodium oxide anion	nao-
274	NaO⁺	sodium oxide cation	nao+
275	KO	Potassium monoxide	ko
276	KO⁺	Potassium monoxide cation	ko+
277	NaS	Sodium sulfide	nas
278	CuO	Copper Monoxide	cuo
279	BeO	beryllium oxide	beo
280	BeO^-	Beryllium monoxide anion	beo-
281	BeO⁺	Beryllium monoxide cation	beo+
282	MgO^-	magnesium oxide anion	mgo-
283	MgO⁺	magnesium oxide cation	mgo+
284	MgS^-	magnesium sulfide anion	mgs-
285	MgS⁺	magnesium sulfide cation	mgs+
286	ZnO	zinc monoxide	zno
287	ZnS	Zinc sulfide	zns
288	BeS^-	Beryllium monosulfide anion	bes-
289	BeS⁺	Beryllium monosulfide cation	bes+
290	AlO^-	Aluminum monoxide anion	alo-
291	AlO⁺	aluminum monoxide cation	alo+
292	BS^-	boron monosulfide anion	bs-
293	BS⁺	boron monosulfide cation	bs+
294	AlS^-	aluminum monosulfide anion	als-
295	AlS⁺	aluminum monosulfide cation	als+
296	ScO	Scandium monoxide	sco
297	BO⁺	boron monoxide cation	bo+
298	CS^-	carbon monosulfide anion	cs-
299	CS⁺	carbon monosulfide cation	cs+
300	SiO^-	silicon monoxide anion	sio-
301	SiO⁺	silicon monoxide cation	sio+
302	SiS^-	silicon monosulfide anion	sis-
303	SiS⁺	silicon monosulfide cation	sis+
304	TiO	Titanium monoxide	tio
305	CSe^-	Carbon monoselenide anion	cse-
306	CSe⁺	Carbon monoselenide cation	cse+
307	GeO⁺	Germanium monoxide cation	geo+
308	GeS	Germanium monosulfide	ges
309	NS	Mononitrogen monosulfide	ns
310	NS^-	nitrogen sulfide anion	ns-
311	NS⁺	nitrogen sulfide cation	ns+
312	PO^-	phosphorus monoxide anion	po-
313	PO⁺	phosphorus monoxide cation	po+
314	PS^-	phosphorus monosulfide anion	ps-
315	PS⁺	phosphorus monosulfide cation	ps+
316	VO	Vanadium monoxide	vo
317	AsO	Arsenic monoxide	aso
318	SO^-	sulfur monoxide anion	so-
319	S₂^-	sulfur diatomic anion	s2-
320	S₂⁺	sulfur diatomic cation	s2+
321	SeO^-	selenium monoxide anion	seo-
322	SeO⁺	selenium monoxide cation	seo+
323	SeS	Selenium monosulfide	ses
324	SeS^-	selenium monosulfide anion	ses-
325	SeS⁺	selenium monosulfide cation	ses+
326	TeO	Tellurium monoxide	teo
327	Se₂^-	selenium diatomic anion	se2-
328	Se₂⁺	selenium diatomic cation	se2+
329	Te₂	Tellurium diatomic	te2
330	NaOH	sodium hydroxide	naoh
331	MgOH	magnesium hydroxide	mgoh
332	COH⁺	Carbon Monoxide, protonated	coh+
333	HCS^-	Thioformyl anion	hcs-
334	HCS⁺	Thioformyl cation	hcs+
335	HNO^-	Nitrosyl hydride anion	hno-
336	NOH	Hydroxyimidogen	noh
337	NOH⁺	O-protonated nitric oxide	noh+
338	HNS	Sulfur imide	hns
339	HNS^-	Sulfur imide anion	hns-
340	HO₂	Hydroperoxy radical	ho2
341	HO₂^-	Hydroperoxy anion	ho2-
342	HS₂	Thiosulfeno radical	hs2
343	HOCH	hydroxycarbene	hoch
344	H₂NO	nitroxide	h2no
345	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
346	CH₂OH	Hydroxymethyl radical	ch2oh
347	CH₃O	Methoxy radical	ch3o
348	CH₃O⁺	Methoxy cation	ch3o+
349	CH₃S	thiomethoxy	ch3s
350	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
351	NH₃O	Ammonia Oxide	nh3o
352	H₂POH	Phosphinous acid	h2poh
353	H₃PO	Phosphine oxide	h3po
354	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
355	CH₃OH^-	Methyl alcohol anion	ch3oh-
356	CH₃SH⁺	Methanethiol cation	ch3sh+
357	CH₃SeH	Methane selenol	ch3seh
358	H₂OH₂O	water dimer	h2oh2o
359	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
360	H₂ONH₃	Water Ammonia Dimer	h2onh3
361	LiCl^-	lithium chloride anion	licl-
362	LiCl⁺	lithium chloride cation	licl+
363	NaF^-	sodium fluoride anion	naf-
364	KF	Potassium Fluoride	kf
365	NaCl	Sodium Chloride	nacl
366	NaCl^-	sodium chloride anion	nacl-
367	NaCl⁺	sodium chloride cation	nacl+
368	KCl	Potassium Chloride	kcl
369	LiBr^-	lithium bromide anion	libr-
370	LiBr⁺	lithium bromide cation	libr+
371	NaBr^-	sodium bromide anion	nabr-
372	NaBr⁺	sodium bromide cation	nabr+
373	KBr	Potassium Bromide	kbr
374	LiI	Lithium Iodide	lii
375	NaI	Sodium Iodide	nai
376	KI	Potassium Iodide	ki
377	LiF^-	lithium fluoride anion	lif-
378	BeF	Beryllium monofluoride	bef
379	BeF^-	Beryllium monofluoride anion	bef-
380	BeF⁺	Beryllium monofluoride cation	bef+
381	BeCl	beryllium monochloride	becl
382	MgF	Magnesium monofluoride	mgf
383	MgF^-	magnesium fluoride anion	mgf-
384	MgF⁺	magnesium fluoride cation	mgf+
385	MgCl	magnesium monochloride	mgcl
386	MgCl^-	magnesium monochloride anion	mgcl-
387	MgCl⁺	magnesium monochloride cation	mgcl+
388	TiCl	Titanium Monochloride	ticl
389	ZnF	Zinc monofluoride	znf
390	ZnF^-	Zinc monofluoride anion	znf-
391	ZnF⁺	Zinc monofluoride cation	znf+
392	ZnCl	Zinc monochloride	zncl
393	BeCl^-	beryllium monochloride anion	becl-
394	BeCl⁺	beryllium monochloride cation	becl+
395	BF^-	Boron monofluoride anion	bf-
396	BF⁺	Boron monofluoride cation	bf+
397	AlF^-	Aluminum monofluoride anion	alf-
398	AlF⁺	Aluminum monofluoride cation	alf+
399	BCl^-	boron monochloride anion	bcl-
400	BCl⁺	boron monochloride cation	bcl+
401	AlCl	Aluminum monochloride	alcl
402	AlCl^-	aluminum monochloride anion	alcl-
403	AlCl⁺	aluminum monochloride cation	alcl+
404	ScF	Scandium monofluoride	scf
405	BBr	Boron monobromide	bbr
406	GaF⁺	Gallium monofluoride cation	gaf+
407	GaCl⁺	Gallium monochloride cation	gacl+
408	AlI	Aluminum monoiodide	ali
409	CF⁺	carbon monofluoride cation	cf+
410	CCl	carbon monochloride	ccl
411	CCl^-	carbon monochloride anion	ccl-
412	CCl⁺	carbon monochloride cation	ccl+
413	SiF^-	silicon monofluoride anion	sif-
414	SiF⁺	silicon monofluoride cation	sif+
415	SiCl^-	silicon monochloride anion	sicl-
416	SiCl⁺	silicon monochloride cation	sicl+
417	NF^-	nitrogen monofluorine anion	nf-
418	NF⁺	nitrogen monofluoirde cation	nf+
419	NCl^-	nitrogen monochloride anion	ncl-
420	NCl⁺	nitrogen monochloride cation	ncl+
421	PF^-	phosphorus monofluoride anion	pf-
422	PF⁺	phosphorus monofluoride cation	pf+
423	PCl	phosphorus chloride	pcl
424	PCl^-	phosphorus monochloride anion	pcl-
425	PCl⁺	phosphorus monochloride cation	pcl+
426	AsF	Arsenic monofluoride	asf
427	NBr	nitrogen monobromide	nbr
428	SbF	Antimony monofluoride	sbf
429	SbCl	Antimony monochloride	sbcl
430	FO	Oxygen monofluoride	fo
431	FO^-	flourine oxide anion	fo-
432	FO⁺	fluorine monoxide cation	fo+
433	ClO^-	chlorine monoxide anion	clo-
434	SF^-	sulfur monofluoride anion	sf-
435	SCl	sulfur monochloride	scl
436	SCl^-	sulfur monochloride anion	scl-
437	BrO^-	Bromine monoxide anion	bro-
438	SeF	Selenium monofluoride	sef
439	IO	Iodine monoxide	io
440	ClF^-	clorine monofluoride anion	clf-
441	Cl₂^-	chlorine diatomic anion	cl2-
442	BrF^-	bromine fluoride anion	brf-
443	BrF⁺	bromine fluoride cation	brf+
444	BrCl^-	bromine chloride anion	brcl-
445	BrCl⁺	bromine chloride cation	brcl+
446	IF	Iodine monofluoride	if
447	ICl	Iodine monochloride	icl
448	IBr	Iodine monobromide	ibr
449	I₂	Iodine diatomic	i2
450	I₂⁺	Iodine diatomic cation	i2+
451	HCCl	Chloromethylene	hccl
452	CHBr	bromomethylene	chbr
453	DOCl	Hypochlorous acid-d	docl
454	HOBr⁺	Hypobromous acid cation	hobr+
455	HOI	Hypoiodous acid	hoi
456	FHF	Hydrogen difluoride	fhf
457	FHF^-	Hydrogen difluoride anion	fhf-
458	NH₂F	monofluoroamine	nh2f
459	H₂F₂	Hydrogen fluoride dimer	h2f2
460	CD₃F	methylfluoride-d3	cd3f
461	CD₃Cl	methyl chloride d3	cd3cl
462	SiH₃I	Silyl Iodide	sih3i
463	Ne₂	Neon diatomic	ne2
464	Ne₂⁺	Neon diatomic cation	ne2+
465	Ar₂⁺	Argon diatomic cation	ar2+
466	Li₃	Lithium trimer	li3
467	Li₃⁺	Lithium trimer cation	li3+
468	C₃⁺	carbon trimer cation	c3+
469	C₃H₃	cyclopropenyl radical	cpr
470	C₃H₃	Propargyl radical	propargyl
471	C₃H₃^-	Propargyl anion	c3h3-
472	C₃H₃⁺	cyclopropenyl cation	cpr+
473	C₃H₃⁺	Propargyl cation	c3h3+
474	C₃H₅⁺	Allyl cation	allyl+
475	CH₃CHCH	1-propenyl radical	ch3chch
476	Zn(CH₃)₂	dimethyl zinc	dmz
477	SiH₂(CH₃)₂	dimethylsilane	dms
478	NaCN	Sodium Cyanide	nacn
479	CuCN	Copper cyanide	cucn
480	CN₂	3H-Diazirin-3-ylidene	cn2
481	NCN	Cyanoimidogen	ncn
482	N₃^-	azide anion	n3-
483	HCCN	cyanomethylene	hccn
484	HCNN	diazomethyl radical	hcnn
485	CH₂N₂	diazirine	ch2n2
486	CH₃CN⁺	Acetonitrile cation	ch3cn+
487	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
488	NCNH₃⁺	Cyanamide, protonated	ncnh3+
489	CH₂CHNH	vinylazine	ch2chnh
490	CH₃CHN	methylmethaniminyl radical	ch3chn
491	NHCHNH₂	aminomethanimine	cn2h4
492	C₂H₅N	Aziridine	c2h5n
493	CH₂CHNH₂	aminoethene	aminoethene
494	CH₂NCH₃	N-methylmethanimine	nmm
495	CH₃CHNH	ethanimine	ethanimine
496	NH₂BHNH₂	diaminoborane	nh2bhnh2
497	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
498	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
499	CH₃NHCH₃	Dimethylamine	ch3nhch3
500	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen 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

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

BH₄

borohydride

bh4

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃

Methyl radical

ch3

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄

Silane

sih4

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

Antimony atom

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

100

PH⁺

phosphorus monohydride cation

ph+

101

AsH⁺

Arsenic monohydride cation

ash+

102

SbH

Antimony monohydride

sbh

103

ND₂

Amidogen-d2

nd2

104

NH₂^-

amino anion

nh2-

105

PH₂

Phosphino radical

ph2

106

PH₂^-

Phosphino anion

ph2-

107

PH₂⁺

Phosphino cation

ph2+

108

AsH₂

Arsenic dihydride

ash2

109

AsH₂⁺

Arsenic dihydride cation

ash2+

110

ND₃

Ammonia-d3

nd3

111

NH₃^-

Ammonia anion

nh3-

112

NH₃⁺

ammonia cation

nh3+

113

SbH₃

Stibine

sbh3

114

NH₄⁺

ammonium cation

nh4+

115

PH₄⁺

phosphonium cation

ph4+

116

O^-

Oxygen atom anion

117

S^-

Sulfur atom anion

118

S⁺

Sulfur atom cation

119

Chromium atom

120

Tellurium atom

121

Te⁺

Tellurium atom cation

te+

122

Hydroxyl-d

123

OH^-

hydroxide anion

oh-

124

Mercapto-d

125

Mercapto radical

126

TeH

Telluryl radical

teh

127

D₂O

Deuterium oxide

d2o

128

D₂S

Hydrogen sulfide-d2

d2s

129

H₂S^-

Hydrogen sulfide anion

h2s-

130

H₂Te

Hydrogen Telluride

h2te

131

Manganese atom

132

Iodine atom

iodine

133

I^-

Iodine atom anion

iodine-

134

I⁺

Iodine atom cation

iodine+

135

Hydrofluoric acid-d

136

DCl

Hydrochloric acid-d

dcl

137

HI⁺

Hydrogen iodide cation

hi+

138

H₂F⁺

dihydrogen fluoride cation

h2f+

139

H₂I⁺

Iodonium

h2i+

140

Ne^-

Neon atom anion

ne-

141

Ar^-

Argon atom anion

ar-

142

Ar⁺

Argon atom cation

ar+

143

Iron atom

144

Xenon atom

145

NeH

neon hydrogen

neh

146

NeH⁺

neon hydrogen cation

neh+

147

XeH⁺

Xenon, protonated

xeh+

148

H₂Ar

H2 Ar dimer

h2ar

149

Cobalt atom

cobalt

150

Nickel atom

151

Li₂^-

lithium diatomic anion

li2-

152

Li₂⁺

lithium diatomic cation

li2+

153

NaLi^-

lithium sodium anion

lina-

154

NaLi⁺

lithium sodium cation

lina+

155

LiK

Lithium Potassium

lik

156

NaK

Sodium Potassium

nak

157

NaK⁺

Sodium Potassium diatomic cation

nak+

158

K₂

Potassium diatomic

159

LiBe

Lithium Beryllium

libe

160

LiMg

Lithium magnesium

limg

161

NaBe

Sodium Beryllium

nabe

162

NaMg

Sodium Magnesium

namg

163

Be₂

Beryllium diatomic

be2

164

Be₂^-

Beryllium diatomic anion

be2-

165

Be₂⁺

Beryllium diatomic cation

be2+

166

BeMg

Beryllium Magnesium

bemg

167

Mg₂

Magnesium diatomic

mg2

168

Mg₂^-

magnesium diatomic anion

mg2-

169

Mg₂⁺

magnesium diatomic cation

mg2+

170

Ca₂

Calcium diatomic

ca2

171

LiB

Lithium boride

lib

172

BeB

Beryllium monoboride

beb

173

B₂

Boron diatomic

174

B₂^-

Boron diatomic anion

b2-

175

B₂⁺

Boron diatomic cation

b2+

176

BAl

Boron Aluminum

bal

177

Al₂

Aluminum diatomic

al2

178

Al₂^-

aluminum diatomic anion

al2-

179

Al₂⁺

aluminum diatomic cation

al2+

180

BGa

Boron Gallium

bga

181

AlGa

Aluminum Gallium

alga

182

Ga₂

Gallium diatomic

ga2

183

LiBH₄

Lithium borohydride

libh4

184

HBHHBH

Diborane(4) C2V

hbhhbh

185

Al₂H₆

dialane

al2h6

186

Ga₂H₆

digallane

ga2h6

187

LiC

Lithium Carbide

lic

188

BeC

Beryllium Carbide

bec

189

boron monocarbide

190

BC^-

boron monocarbide anion

bc-

191

BC⁺

boron monocarbide cation

bc+

192

AlC

Aluminum carbide

alc

193

C₂⁺

carbon diatomic cation

c2+

194

SiC

silicon monocarbide

sic

195

SiC^-

silicon monocarbide anion

sic-

196

SiC⁺

silicon monocarbide cation

sic+

197

Si₂^-

silcon diatomic anion

si2-

198

Si₂⁺

silcon diatomic cation

si2+

199

Ge₂

Germanium diatomic

ge2

200

C₂H⁺

Ethynyl cation

c2h+

201

ZnCH₂

Zinc methylene

znch2

202

ZnCH₃

Zinc monomethyl

znch3

203

CH₂BH

methyleneborane

ch2bh

204

C₂H₃^-

vinyl anion

c2h3-

205

C₂H₄^-

Ethylene anion

c2h4-

206

CH₃CH

methylmethylene

ch3ch

207

CH₂SiH₂

silaethylene

ch2sih2

208

CH₃BH₂

methylborane

ch3bh2

209

C₂H₅^-

Ethyl anion

c2h5-

210

C₂H₅⁺

Ethyl cation

c2h5+

211

C₂H₆⁺

ethane cation

c2h6+

212

CH₃SiH₃

methyl silane

ch3sih3

213

GeH₃CH₃

methyl germane

geh3ch3

214

C₂H₇⁺

Ethane, protonated

c2h7+

215

LiN⁺

Lithium Nitride cation

lin+

216

BeN

Beryllium mononitride

ben

217

BeN^-

Beryllium mononitride anion

ben-

218

BeN⁺

Beryllium mononitride cation

ben+

219

BN^-

boron nitride anion

bn-

220

AlN^-

aluminum mononitride anion

aln-

221

AlN⁺

aluminum mononitride cation

aln+

222

Boron monophosphide

223

AlP

Aluminum monophosphide

alp

224

GaN

Gallium mononitride

gan

225

GaP

Gallium monophosphide

gap

226

BN⁺

boron nitride cation

bn+

227

CN^-

cyanide anion

cn-

228

CN⁺

Cyano cation

cn+

229

CP^-

carbon monophosphide anion

cp-

230

CP⁺

carbon monophosphide cation

cp+

231

SiN^-

silicon mononitride anion

sin-

232

SiN⁺

silicon mononitride cation

sin+

233

SiP^-

Silicon monophosphide anion

sip-

234

SiP⁺

Silicon monophosphide cation

sip+

235

TiN

Titanium mononitride

tin

236

PN^-

phosphorus nitride anion

pn-

237

PN⁺

phosphorus nitride cation

pn+

238

P₂^-

phosphorus diatomic anion

p2-

239

P₂⁺

phosphorus diatomic cation

p2+

240

AsN

Arsenic mononitride

asn

241

AsP

Arsenic monophosphide

asp

242

SbN

Antimony nitride

sbn

243

As₂

Arsenic diatomic

as2

244

HNB

hydrogen nitrogen boron

hnb

245

HNC

hydrogen isocyanide

hnc

246

HCN^-

Hydrogen cyanide anion

hcn-

247

HCP

Phosphaethyne

hcp

248

HPO

Hydrogen phosphorus oxide

hpo

249

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

250

CNH₂

Aminomethylidyne radical

cnh2

251

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

252

H₂CN

Dihydrogen cyanide radical

h2cn

253

H₂CN⁺

hydrocyanonium cation

h2cn+

254

HCNH

methyleneazane

hcnh

255

HCNH⁺

N-protonated HCN

hcnh+

256

N₂H₂

(Z)-Diazene

n2h2z

257

CH₂PH

Phosphaethene

ch3p

258

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

259

N₂H₄⁺

hydrazine cation

n2h4+

260

P₂H₄

Diphosphine

p2h4

261

CH₃NH₂⁺

methyl amine cation

ch3nh2+

262

CH₃PH₂

Methyl phosphine

ch3ph2

263

BH₃NH₃

borane ammonia

bh3nh3

264

CH₃NH₃⁺

protonated methylamine

ch3nh3+

265

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

266

NH₃NH₃

Ammonia Dimer

nh3nh3

267

LiO

lithium oxide

lio

268

LiO^-

lithium oxide anion

lio-

269

LiO⁺

lithium oxide cation

lio+

270

LiS

Lithium monosulfide

lis

271

LiS⁺

Lithium sulfide cation

lis+

272

NaO

sodium monoxide

nao

273

NaO^-

sodium oxide anion

nao-

274

NaO⁺

sodium oxide cation

nao+

275

Potassium monoxide

276

KO⁺

Potassium monoxide cation

ko+

277

NaS

Sodium sulfide

nas

278

CuO

Copper Monoxide

cuo

279

BeO

beryllium oxide

beo

280

BeO^-

Beryllium monoxide anion

beo-

281

BeO⁺

Beryllium monoxide cation

beo+

282

MgO^-

magnesium oxide anion

mgo-

283

MgO⁺

magnesium oxide cation

mgo+

284

MgS^-

magnesium sulfide anion

mgs-

285

MgS⁺

magnesium sulfide cation

mgs+

286

ZnO

zinc monoxide

zno

287

ZnS

Zinc sulfide

zns

288

BeS^-

Beryllium monosulfide anion

bes-

289

BeS⁺

Beryllium monosulfide cation

bes+

290

AlO^-

Aluminum monoxide anion

alo-

291

AlO⁺

aluminum monoxide cation

alo+

292

BS^-

boron monosulfide anion

bs-

293

BS⁺

boron monosulfide cation

bs+

294

AlS^-

aluminum monosulfide anion

als-

295

AlS⁺

aluminum monosulfide cation

als+

296

ScO

Scandium monoxide

sco

297

BO⁺

boron monoxide cation

bo+

298

CS^-

carbon monosulfide anion

cs-

299

CS⁺

carbon monosulfide cation

cs+

300

SiO^-

silicon monoxide anion

sio-

301

SiO⁺

silicon monoxide cation

sio+

302

SiS^-

silicon monosulfide anion

sis-

303

SiS⁺

silicon monosulfide cation

sis+

304

TiO

Titanium monoxide

tio

305

CSe^-

Carbon monoselenide anion

cse-

306

CSe⁺

Carbon monoselenide cation

cse+

307

GeO⁺

Germanium monoxide cation

geo+

308

GeS

Germanium monosulfide

ges

309

Mononitrogen monosulfide

310

NS^-

nitrogen sulfide anion

ns-

311

NS⁺

nitrogen sulfide cation

ns+

312

PO^-

phosphorus monoxide anion

po-

313

PO⁺

phosphorus monoxide cation

po+

314

PS^-

phosphorus monosulfide anion

ps-

315

PS⁺

phosphorus monosulfide cation

ps+

316

Vanadium monoxide

317

AsO

Arsenic monoxide

aso

318

SO^-

sulfur monoxide anion

so-

319

S₂^-

sulfur diatomic anion

s2-

320

S₂⁺

sulfur diatomic cation

s2+

321

SeO^-

selenium monoxide anion

seo-

322

SeO⁺

selenium monoxide cation

seo+

323

SeS

Selenium monosulfide

ses

324

SeS^-

selenium monosulfide anion

ses-

325

SeS⁺

selenium monosulfide cation

ses+

326

TeO

Tellurium monoxide

teo

327

Se₂^-

selenium diatomic anion

se2-

328

Se₂⁺

selenium diatomic cation

se2+

329

Te₂

Tellurium diatomic

te2

330

NaOH

sodium hydroxide

naoh

331

MgOH

magnesium hydroxide

mgoh

332

COH⁺

Carbon Monoxide, protonated

coh+

333

HCS^-

Thioformyl anion

hcs-

334

HCS⁺

Thioformyl cation

hcs+

335

HNO^-

Nitrosyl hydride anion

hno-

336

NOH

Hydroxyimidogen

noh

337

NOH⁺

O-protonated nitric oxide

noh+

338

HNS

Sulfur imide

hns

339

HNS^-

Sulfur imide anion

hns-

340

HO₂

Hydroperoxy radical

ho2

341

HO₂^-

Hydroperoxy anion

ho2-

342

HS₂

Thiosulfeno radical

hs2

343

HOCH

hydroxycarbene

hoch

344

H₂NO

nitroxide

h2no

345

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

346

CH₂OH

Hydroxymethyl radical

ch2oh

347

CH₃O

Methoxy radical

ch3o

348

CH₃O⁺

Methoxy cation

ch3o+

349

CH₃S

thiomethoxy

ch3s

350

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

351

NH₃O

Ammonia Oxide

nh3o

352

H₂POH

Phosphinous acid

h2poh

353

H₃PO

Phosphine oxide

h3po

354

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

355

CH₃OH^-

Methyl alcohol anion

ch3oh-

356

CH₃SH⁺

Methanethiol cation

ch3sh+

357

CH₃SeH

Methane selenol

ch3seh

358

H₂OH₂O

water dimer

h2oh2o

359

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

360

H₂ONH₃

Water Ammonia Dimer

h2onh3

361

LiCl^-

lithium chloride anion

licl-

362

LiCl⁺

lithium chloride cation

licl+

363

NaF^-

sodium fluoride anion

naf-

364

Potassium Fluoride

365

NaCl

Sodium Chloride

nacl

366

NaCl^-

sodium chloride anion

nacl-

367

NaCl⁺

sodium chloride cation

nacl+

368

KCl

Potassium Chloride

kcl

369

LiBr^-

lithium bromide anion

libr-

370

LiBr⁺

lithium bromide cation

libr+

371

NaBr^-

sodium bromide anion

nabr-

372

NaBr⁺

sodium bromide cation

nabr+

373

KBr

Potassium Bromide

kbr

374

LiI

Lithium Iodide

lii

375

NaI

Sodium Iodide

nai

376

Potassium Iodide

377

LiF^-

lithium fluoride anion

lif-

378

BeF

Beryllium monofluoride

bef

379

BeF^-

Beryllium monofluoride anion

bef-

380

BeF⁺

Beryllium monofluoride cation

bef+

381

BeCl

beryllium monochloride

becl

382

MgF

Magnesium monofluoride

mgf

383

MgF^-

magnesium fluoride anion

mgf-

384

MgF⁺

magnesium fluoride cation

mgf+

385

MgCl

magnesium monochloride

mgcl

386

MgCl^-

magnesium monochloride anion

mgcl-

387

MgCl⁺

magnesium monochloride cation

mgcl+

388

TiCl

Titanium Monochloride

ticl

389

ZnF

Zinc monofluoride

znf

390

ZnF^-

Zinc monofluoride anion

znf-

391

ZnF⁺

Zinc monofluoride cation

znf+

392

ZnCl

Zinc monochloride

zncl

393

BeCl^-

beryllium monochloride anion

becl-

394

BeCl⁺

beryllium monochloride cation

becl+

395

BF^-

Boron monofluoride anion

bf-

396

BF⁺

Boron monofluoride cation

bf+

397

AlF^-

Aluminum monofluoride anion

alf-

398

AlF⁺

Aluminum monofluoride cation

alf+

399

BCl^-

boron monochloride anion

bcl-

400

BCl⁺

boron monochloride cation

bcl+

401

AlCl

Aluminum monochloride

alcl

402

AlCl^-

aluminum monochloride anion

alcl-

403

AlCl⁺

aluminum monochloride cation

alcl+

404

ScF

Scandium monofluoride

scf

405

BBr

Boron monobromide

bbr

406

GaF⁺

Gallium monofluoride cation

gaf+

407

GaCl⁺

Gallium monochloride cation

gacl+

408

AlI

Aluminum monoiodide

ali

409

CF⁺

carbon monofluoride cation

cf+

410

CCl

carbon monochloride

ccl

411

CCl^-

carbon monochloride anion

ccl-

412

CCl⁺

carbon monochloride cation

ccl+

413

SiF^-

silicon monofluoride anion

sif-

414

SiF⁺

silicon monofluoride cation

sif+

415

SiCl^-

silicon monochloride anion

sicl-

416

SiCl⁺

silicon monochloride cation

sicl+

417

NF^-

nitrogen monofluorine anion

nf-

418

NF⁺

nitrogen monofluoirde cation

nf+

419

NCl^-

nitrogen monochloride anion

ncl-

420

NCl⁺

nitrogen monochloride cation

ncl+

421

PF^-

phosphorus monofluoride anion

pf-

422

PF⁺

phosphorus monofluoride cation

pf+

423

PCl

phosphorus chloride

pcl

424

PCl^-

phosphorus monochloride anion

pcl-

425

PCl⁺

phosphorus monochloride cation

pcl+

426

AsF

Arsenic monofluoride

asf

427

NBr

nitrogen monobromide

nbr

428

SbF

Antimony monofluoride

sbf

429

SbCl

Antimony monochloride

sbcl

430

Oxygen monofluoride

431

FO^-

flourine oxide anion

fo-

432

FO⁺

fluorine monoxide cation

fo+

433

ClO^-

chlorine monoxide anion

clo-

434

SF^-

sulfur monofluoride anion

sf-

435

SCl

sulfur monochloride

scl

436

SCl^-

sulfur monochloride anion

scl-

437

BrO^-

Bromine monoxide anion

bro-

438

SeF

Selenium monofluoride

sef

439

Iodine monoxide

440

ClF^-

clorine monofluoride anion

clf-

441

Cl₂^-

chlorine diatomic anion

cl2-

442

BrF^-

bromine fluoride anion

brf-

443

BrF⁺

bromine fluoride cation

brf+

444

BrCl^-

bromine chloride anion

brcl-

445

BrCl⁺

bromine chloride cation

brcl+

446

Iodine monofluoride

447

ICl

Iodine monochloride

icl

448

IBr

Iodine monobromide

ibr

449

I₂

Iodine diatomic

450

I₂⁺

Iodine diatomic cation

i2+

451

HCCl

Chloromethylene

hccl

452

CHBr

bromomethylene

chbr

453

DOCl

Hypochlorous acid-d

docl

454

HOBr⁺

Hypobromous acid cation

hobr+

455

HOI

Hypoiodous acid

hoi

456

FHF

Hydrogen difluoride

fhf

457

FHF^-

Hydrogen difluoride anion

fhf-

458

NH₂F

monofluoroamine

nh2f

459

H₂F₂

Hydrogen fluoride dimer

h2f2

460

CD₃F

methylfluoride-d3

cd3f

461

CD₃Cl

methyl chloride d3

cd3cl

462

SiH₃I

Silyl Iodide

sih3i

463

Ne₂

Neon diatomic

ne2

464

Ne₂⁺

Neon diatomic cation

ne2+

465

Ar₂⁺

Argon diatomic cation

ar2+

466

Li₃

Lithium trimer

li3

467

Li₃⁺

Lithium trimer cation

li3+

468

C₃⁺

carbon trimer cation

c3+

469

C₃H₃

cyclopropenyl radical

cpr

470

C₃H₃

Propargyl radical

propargyl

471

C₃H₃^-

Propargyl anion

c3h3-

472

C₃H₃⁺

cyclopropenyl cation

cpr+

473

C₃H₃⁺

Propargyl cation

c3h3+

474

C₃H₅⁺

Allyl cation

allyl+

475

CH₃CHCH

1-propenyl radical

ch3chch

476

Zn(CH₃)₂

dimethyl zinc

dmz

477

SiH₂(CH₃)₂

dimethylsilane

dms

478

NaCN

Sodium Cyanide

nacn

479

CuCN

Copper cyanide

cucn

480

CN₂

3H-Diazirin-3-ylidene

cn2

481

NCN

Cyanoimidogen

ncn

482

N₃^-

azide anion

n3-

483

HCCN

cyanomethylene

hccn

484

HCNN

diazomethyl radical

hcnn

485

CH₂N₂

diazirine

ch2n2

486

CH₃CN⁺

Acetonitrile cation

ch3cn+

487

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

488

NCNH₃⁺

Cyanamide, protonated

ncnh3+

489

CH₂CHNH

vinylazine

ch2chnh

490

CH₃CHN

methylmethaniminyl radical

ch3chn

491

NHCHNH₂

aminomethanimine

cn2h4

492

C₂H₅N

Aziridine

c2h5n

493

CH₂CHNH₂

aminoethene

494

CH₂NCH₃

N-methylmethanimine

nmm

495

CH₃CHNH

ethanimine

496

NH₂BHNH₂

diaminoborane

nh2bhnh2

497

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

498

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

499

CH₃NHCH₃

Dimethylamine

ch3nhch3

500

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

501

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

502

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

503

Li₂O⁺

dilithium oxide cation

li2o+

504

Li₂S

dilithium sulfide

li2s

505

CCO

Dicarbon monoxide

cco

506

CNO^-

fulminate

cno-

507

NCO^-

cyanate

nco-

508

SCN

thiocyanato radical

scn

509

SCN^-

thiocyanide anion

scn-

510

BO₂

Boron dioxide

bo2

511

BO₂^-

Boron dioxide anion

bo2-

512

BO₂⁺

Boron dioxide cation

bo2+

513

N₂O^-

Nitrous oxide anion

n2o-

514

N₂O⁺

Nitrous oxide cation

n2o+

515

NNS

Nitrogen sulfide

nns

516

PPO

Phosphorus oxide phosphide

ppo

517

CO₂^-

Carbon dioxide anion

co2-

518

CO₂⁺

Carbon dioxide cation

co2+

519

OCS⁺

Carbonyl sulfide cation

cos+

520

SiO₂

silicon dioxide

sio2

521

CS₂^-

Carbon disulfide anion

cs2-

522

CS₂⁺

Carbon disulfide cation

cs2+

523

TiO₂

Titanium dioxide

tio2

524

SiS₂

Silicon disulfide

sis2

525

GeS₂

Germanium disulfide

ges2

526

CSe₂

Carbon diselenide

cse2

527

SCTe

Carbon sulfide Telluride

scte

528

NO₂^-

Nitrogen dioxide anion

no2-

529

PO₂

Phosphorus dioxide

po2

530

PO₂^-

Phosphorus dioxide anion

po2-

531

PO₂⁺

Phosphorus dioxide cation

po2+

532

AsO₂

Aresenic dioxide

aso2

533

O₃^-

Ozone anion

o3-

534

O₃⁺

Ozone cation

o3+

535

SO₂^-

Sulfur dioxide anion

so2-

536

SO₂⁺

Sulfur dioxide cation

so2+

537

S₃^-

Sulfur trimer anion

s3-

538

S₃⁺

Sulfur trimer cation

s3+

539

SeO₂⁺

Selenium dioxide cation

seo2+

540

TeO₂

Tellurium Dioxide

teo2

541

CS₂H⁺

Carbon disulfide, protonated

cs2h+

542

HNCO

Isocyanic acid

hnco

543

HOCN

cyanic acid

hocn

544

HCO₂^-

formate anion

hco2-

545

HNNO

nitrosoazane

hnno

546

HNNO⁺

Nitrous oxide, N-protonated

hnno+

547

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

548

HCOO

formate neutral radical

hcoo

549

HOCO⁺

Hydrocarboxyl cation

hoco+

550

HNO₂

Nitrous acid

hno2

551

HNO₂⁺

nitrous acid cation

hno2+

552

CH₂CO⁺

Ketene cation

ch2co+

553

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

554

NH₂NO

Nitrosamide

nh2no

555

H₂O₃

Hydrogen trioxide

h2o3

556

HSSSH

trisulfane

hsssh

557

NaOCH₃

Sodium methoxide

naoch3

558

CH₂BOH

hydroxy(methylene)borane

ch2boh

559

CH₃BO

Borane, methyloxo-

ch3bo

560

CH₂CHO

Vinyloxy radical

ch2cho

561

CH₃CO

Acetyl radical

ch3co

562

CH₃CO^-

Acetyl anion

ch3co-

563

CH₃CO⁺

acetyl cation

ch3co+

564

CH₂NOH

formaldoxime

ch2noh

565

CH₃NO

nitrosomethane

ch3no

566

CHONH₂

formamide

567

CNOH₃

1,2-oxaziridine

cnoh3

568

CH₂OOH

CH2OOH radical

ch2ooh

569

CH₃OO

methylperoxy radical

ch3oo

570

CH₃OO^-

methylperoxy anion

ch3oo-

571

CH₃OO⁺

methylperoxy cation

ch3oo+

572

CH₂CHOH

ethenol

ch2choh

573

H₂CONH₂⁺

protonated formamide

h2conh2+

574

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

575

CH₂(OH)₂

methanediol

ch2o2h2

576

CH₃OOH

Methyl peroxide

ch3ooh

577

H₂OH₂CO

water formaldehyde dimer

h2oh2co

578

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

579

CH₃CH₂O

Ethoxy radical

ethoxy

580

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

581

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

582

CH₃OCH₂

methoxymethyl radical

ch3och2

583

CH₃CH₂OH

Ethanol

etoh

584

CH₃OCH₃

Dimethyl ether

meome

585

CH₃OHH₂O

methanol water dimer

ch3ohh2o

586

H₂OCH₃OH

water methanol dimer

h2och3oh

587

CuF₂

Copper difluoride

cuf2

588

ZnF₂

Zinc difluoride

znf2

589

FCN

Cyanogen fluoride

fcn

590

ICN

Cyanogen iodide

icn

591

BeF₂

Beryllium fluoride

bef2

592

MgF₂

Magnesium fluoride

mgf2

593

BeCl₂

Beryllium chloride

becl2

594

MgCl₂

Magnesium dichloride

mgcl2

595

CaCl₂

Calcium Chloride

cacl2

596

ZnCl₂

Zinc dichloride

zncl2

597

FCO

Carbonyl fluoride

fco

598

FCO⁺

Carbonyl fluoride cation

fco+

599

ClCO

carbonyl monochloride

clco

600

BrNO

Nitrosyl bromide

brno

601

INO

Nitrosyl iodide

ino

602

CF₂^-

Difluoromethylene anion

cf2-

603

CF₂⁺

Difluoromethylene cation

cf2+

604

SiF₂⁺

Silicon difluoride cation

sif2+

605

CCl₂

dichloromethylene

ccl2

606

CCl₂^-

dichloromethylene anion

ccl2-

607

CCl₂⁺

dichloromethylene cation

ccl2+

608

SiCl₂

Dichlorosilylene

sicl2

609

GeF₂

Germanium difluoride

gef2

610

FOO

Dioxygen monofluoride radical

foo

611

ClOO

chloroperoxy radical

cloo

612

ClOO⁺

chloroperoxy cation

cloo+

613

OClO⁺

Chlorine dioxide cation

oclo+

614

ClS₂

Sulfur chloride

cls2

615

OBrO

Bromine dioxide radical

obro

616

NF₂

Difluoroamino radical

nf2

617

NF₂⁺

Difluoroamino cation

nf2+

618

F₂O

Difluorine monoxide

f2o

619

SF₂^-

sulfur difluoride anion

sf2-

620

SF₂⁺

sulfur difluoride cation

sf2+

621

Cl₂O

Dichlorine monoxide

cl2o

622

SCl₂

Sulfur dichloride

scl2

623

BrOCl

Bromine hypochlorite

brocl

624

BrOBr

Bromine oxide

brobr

625

F₃^-

trifluoride anion

f3-

626

Cl₃^-

trichloride anion

cl3-

627

I₃^-

triiodide

i3-

628

HCCF⁺

fluoroacetylene cation

hccf+

629

HCCCl

Chloroacetylene

hcccl

630

HFCO⁺

formyl fluoride cation

hfco+

631

COHCl

Formyl chloride

cohcl

632

COHBr

Formyl bromide

cohbr

633

BHF₂

Difluoroborane

bhf2

634

BHCl₂

Borane, dichloro-

bhcl2

635

CHCl₂

dichloromethyl radical

chcl2

636

HOClO

Chlorous acid

hoclo

637

CH₂FCl

fluorochloromethane

ch2fcl

638

CH₂ClI

chloroiodomethane

ch2cli

639

CH₂BrI

bromoiodomethane

ch2bri

640

SiH₂Cl₂

dichlorosilane

sih2cl2

641

CH₂CHF⁺

fluoroethene cation

ch2chf+

642

C₂H₃Cl

Ethene, chloro-

ch2chcl

643

C₂H₃I

Vinyl iodide

c2h3i

644

CH₃OCl

methyl hypochlorite

ch3ocl

645

CH₃CH₂Cl

Ethyl chloride

c2h5cl

646

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

647

C₂H₅I

Ethyl iodide

c2h5i

648

KrF₂

Krypton difluoride

krf2

649

XeF₂

Xenon difluoride

xef2

650

B₄H₁₀

Tetraborane(10)

b4h10

651

C₄⁺

Carbon tetramer cation

c4+

652

C₄H₂

Diacetylene

c4h2

653

C₂H₃CCH

1-Buten-3-yne

c2h3cch

654

C₄H₄

cyclobutadiene

cbd

655

H₂CCCCH₂

Butatriene

h2cccch2

656

C₄H₆

1-Methylcyclopropene

c3100047

657

C₄H₆

Cyclobutene

c822355

658

C₄H₆

Methylenecyclopropane

c6142730

659

CH₂CCHCH₃

1,2-Butadiene

butad12

660

CH₂CHCHCH₂

1,3-Butadiene

c106990

661

CH₃CCCH₃

2-Butyne

c503173

662

CHCCH₂CH₃

1-Butyne

c107006

663

CH₃CHCHCH₂

methylallyl radical

c4h7

664

C₄H₈

methylcyclopropane

mcp

665

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

666

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

667

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

668

B(CH₃)₃

trimethylborane

bme3

669

Al(CH₃)₃

trimethyl aluminum

tma

670

C(CH₃)₃

Tert-butyl radical

tbutyl

671

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

672

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

673

CH₃CH(CH₃)CH₃

Isobutane

isobutane

674

SiH(CH₃)₃

trimethylsilane

trimsi

675

Li₃N

trilithium nitride

li3n

676

C₂N₂

Cyanogen

c2n2

677

C₂N₂⁺

Cyanogen cation

c2n2+

678

P₄

Phosphorus tetramer

679

HCCCN

Cyanoacetylene

hcccn

680

C₃H₃N

acrylonitrile

ch2chcn

681

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

682

CH₃N₃

methyl azide

ch3n3

683

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

684

CH₅N₃

Guanidine

guanidine

685

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

686

CH₆N₃⁺

guanidinium

ch6n3+

687

C₃H₇N

Cyclopropylamine

cpram

688

C₃H₇N

Azetidine

azet

689

C₄H₈

cyclobutane

cbutane

690

C₂H₈N₂

Ethylenediamine

ethdiam

691

CH₃NHNHCH₃

dimethyl hydrazine

dmh

692

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

693

N(CH₃)₃

Trimethylamine

trimeam

694

P(CH₃)₃

trimethylphosphine

tmp

695

As(CH₃)₃

trimethyl arsine

tmas

696

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

697

Li₂O₂

dilithium dioxide

li2o2

698

C₃O

Tricarbon monoxide

c3o

699

B₂O₂

Diboron dioxide

b2o2

700

CO₃

Carbon trioxide

co3

701

CO₃^--

carbonate

co3--

702

NO₃

Nitrogen trioxide

no3

703

NO₃^-

nitrate anion

no3-

704

NO₃⁺

nitrogen trioxide cation

no3+

705

SO₃^-

Sulfur trioxide anion

so3-

706

SO₃⁺

Sulfur trioxide cation

so3+

707

SeO₃

selenium trioxide

seo3

708

TeO₃

Tellurium trioxide

teo3

709

HCO₃^-

bicarbonate anion

hco3-

710

HSO₃

Hydroxysulfonyl radical

hso3

711

NH₂NO₂

nitramide

nh2no2

712

C₂H₂CO

cyclopropenone

c2h2co

713

HCCCHO

2-propynal

hcccho

714

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

715

H₂CO₃

Carbonic acid

h2co3

716

H₂CS₃

thiocarbonic acid

h2cs3

717

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

718

H₂SO₃

Sulfurous acid

h2so3

719

C₂H₃NO

Nitrosoethylene

c2h3no

720

CH₃COO^-

acetate anion

ch3coo-

721

CH₃ONO

Methyl nitrite

ch3ono

722

NH₂COOH

Carbamic acid

nh2cooh

723

H₃BO₃

Boric acid

h3bo3

724

H₃CO₃⁺

carbonic acid, protonated

h3co3+

725

C₃H₄O

2-Propyn-1-ol

c107197

726

C₃H₄O

allenol

c9000071

727

C₃H₄O

Cyclopropanone

cpone

728

C₃H₄O

Methylketene

c6004440

729

NH₂CONH₂

Urea

urea

730

NH₂CONH₂⁺

Urea cation

urea+

731

NH₂CSNH₂

Thiourea

thiourea

732

C₂H₄O₂

1,3-dioxetane

c2h4o2

733

CH₃COOH

Acetic acid

ch3cooh

734

CH₃OCHO

methyl formate

ch3ocho

735

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

736

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

737

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

738

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

739

HCOOHH₂O

Formic acid water dimer

hcoohh2o

740

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

741

CH₃COCH₂

Acetonyl radical

ch3coch2

742

CH₃CHNOH

Acetaldoxime

acetaldoxime

743

CH₃CONH₂

Acetamide

acetamide

744

HCONHCH₃

N-methylformamide

nmfa

745

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

746

H₂NCOHNH₂⁺

urea, protonated

ureah+

747

C₂H₅OO

ethylperoxy radical

c2h5oo

748

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

749

C₃H₆O

2-Propen-1-ol

c107186

750

C₃H₆O

Oxetane

oxetane

751

C₃H₆O

Propylene oxide

prox

752

CH₃COCH₃

Acetone

acetone

753

CH₃COCH₃^-

acetone anion

ch3coch3-

754

C₃H₆S

Thietane

thietane

755

C₃H₆S

Thiirane, methyl-

methiirane

756

CH₃CSCH₃

Thioacetone

ch3csch3

757

C₂H₆O₂

1,2-Ethanediol

ethdiol

758

CH₃OOCH₃

dimethylperoxide

dmp

759

CH₃SOCH₃

Dimethyl sulfoxide

dmso

760

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

761

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

762

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

763

HOCH₂CH₂NH₂

monoethanolamine

mea

764

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

765

CH₃OC₂H₅

Ethane, methoxy-

etome

766

C₃H₇SH

1-Propanethiol

prsh

767

CH₃CHSHCH₃

2-Propanethiol

isoprsh

768

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

769

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

770

Na₂F₂

Sodium Fluoride Dimer

na2f2

771

Na₂Cl₂

Disodium dichloride

na2cl2

772

C₂Cl₂

dichloroacetylene

c2cl2

773

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

774

ClNO₂

Nitryl chloride

clno2

775

ClONO

chlorine nitrite

clono

776

BrONO

Bromine nitrite

brono

777

N₂F₂

(Z)-Difluorodiazene

n2f2_z

778

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

779

COFCl

Carbonic chloride fluoride

cofcl

780

CCl₂O

Phosgene

cl2co

781

Cl₂CS

Thiophosgene

cl2cs

782

COBr₂

Carbonic dibromide

cobr2

783

BF₃^-

Borane, trifluoro- anion

bf3-

784

AlF₂Cl

Aluminum chloride difluoride

alclf2

785

ScF₃

Scandium trifluoride

ScF3

786

AlFCl₂

Aluminum dichloride fluoride

alcl2f

787

AlCl₃

Aluminum trichloride

alcl3

788

BBr₃

Boron tribromide

bbr3

789

AlBr₃

Aluminum Bromide

albr3

790

ClO₃

Chlorine trioxide

clo3

791

ClO₃^-

chlorate anion

clo3-

792

BrO₃^-

Bromate anion

bro3-

793

CF₃

Trifluoromethyl radical

cf3

794

CF₃^-

Trifluoromethyl anion

cf3-

795

CF₃⁺

Trifluoromethyl cation

cf3+

796

SiF₃

Silicon trifluoride radical

sif3

797

SiF₃⁺

Silicon trifluoride cation

sif3+

798

CCl₃

Trichloromethyl radical

ccl3

799

CCl₃^-

Trichloromethyl anion

ccl3-

800

CCl₃⁺

Trichloromethyl cation

ccl3+

801

SiCl₃

trichlorosilyl radical

sicl3

802

SiCl₃⁺

trichlorosilyl cation

sicl3+

803

FOOF

Perfluoroperoxide

foof

804

F₂SO

Thionyl Fluoride

f2so

805

ClOOCl

Dichlorine dioxide

cloocl

806

FSSF

Difluorodisulfane

fssf

807

S₂F₂

Thio-thionyl fluoride

s2f2

808

SOCl₂

thionyl chloride

socl2

809

SeOCl₂

selenium oxychloride

seocl2

810

NF₃^-

Nitrogen trifluoride anion

nf3-

811

NF₃⁺

Nitrogen trifluoride cation

nf3+

812

PF₃

Phosphorus trifluoride

pf3

813

AsF₃

Arsenic trifluoride

asf3

814

PCl₃

Phosphorus trichloride

pcl3

815

SbF₃

Antimony Trifluoride

sbf3

816

AsCl₃

Arsenous trichloride

ascl3

817

SbCl₃

Antimony Trichloride

sbcl3

818

PBr₃

Phosphorus tribromide

pbr3

819

AsBr₃

Arsenic tribromide

asbr3

820

NI₃

Nitrogen triiodide

ni3

821

PI₃

Phosphorus triiodide

pi3

822

ClSSCl

Disulfur dichloride

s2cl2

823

SF₃

Sulfur trifluoride

sf3

824

ClF₃

Chlorine trifluoride

clf3

825

BrF₃

Bromine trifluoride

brf3

826

IF₃

iodone trifluoride

if3

827

CHF₂Cl

difluorochloromethane

chf2cl

828

CHFCl₂

fluorodichloromethane

chfcl2

829

CDCl₃

trichloromethane-d

cdcl3

830

CHCl₃

Chloroform

chcl3

831

SiHCl₃

Trichlorosilane

sihcl3

832

CHCl₂I

dichloroiodomethane

chcl2i

833

CHClBr₂

Methane, dibromochloro-

chclbr2

834

CHBr₃

bromoform

chbr3

835

CHI₃

Iodoform

chi3

836

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

837

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

838

CHClCHCl

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

chclchcle

839

CHClCHCl

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

chclchclz

840

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

841

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

842

CH₃COF

Acetyl fluoride

ch3cof

843

CH₂ClCHO

chloroacetaldehyde

ch2clcho

844

CH₃COCl

Acetyl Chloride

ch3cocl

845

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

846

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

847

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

848

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

849

CH₂CFCH₃

2-fluoropropene

2fpro

850

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

851

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

852

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

853

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

854

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

855

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

856

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

857

CH₃CH₂CH₂Br

n-propyl bromide

prbr

858

CH₃CHBrCH₃

i-propyl bromide

iprbr

859

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

860

C₅H₅

cyclopentadienyl radical

c5h5

861

C₅H₅^-

cylopentadienyl anion

c5h5-

862

C₅H₆

1,3-Cyclopentadiene

c542927

863

C₅H₆

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

c78808

864

C₅H₆

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

c2004695

865

C₅H₆

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

c1574409

866

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

867

C₅H₆

Cyclopropylacetylene

c6746947

868

C₅H₇

1,3-pentadienyl radical

pdyl

869

C₅H₇

cyclopentenyl radical

cpyl

870

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

871

C₅H₈

1,2-Pentadiene

c591957

872

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

873

C₅H₈

1,3-Pentadiene, (E)-

c2004708

874

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

875

C₅H₈

1,4-Pentadiene

c591935

876

C₅H₈

1-pentyne

a1pentyne

877

C₅H₈

2,3-Pentadiene

c591968

878

C₅H₈

Cyclobutane, methylene-

c1120565

879

C₅H₈

Cyclopentene

c142290

880

C₅H₈

Ethenylcyclopropane

c693867

881

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

882

C₅H₁₀

1-Butene, 2-methyl-

c563462

883

C₅H₁₀

2-Butene, 2-methyl-

c513359

884

C₅H₁₀

2-Pentene, (E)-

c646048

885

C₅H₁₀

2-Pentene, (Z)-

c627203

886

C₅H₁₀

Cyclopentane

c287923

887

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

888

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

889

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

890

C₅H₁₂

Butane, 2-methyl-

buta2

891

C₅H₁₂

Pentane

pentane

892

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

893

Si(CH₃)₄

tetramethylsilane

tms

894

C₃H₂N₂

Malononitrile

c3h2n2

895

CH₂N₄

1H-Tetrazole

1htz

896

C₃H₃N₂

imidazolyl radical

897

C₃H₃N₂^-

imidizolyl anion

im-

898

C₂H₃N₃

1H-1,2,4-Triazole

c288880

899

C₄H₄N

pyrrolide radical

c4h4n

900

C₄H₄N^-

pyrrolide anion

c4h4n-

901

C₃H₄N₂

1H-Imidazole

1himidaz

902

C₃H₄N₂

1H-Pyrazole

1hpyraz

903

C₃H₄N₂

4H-Imidazole

imid4h

904

C₄H₅N

(E)-2-Butenenitrile

c627269

905

C₄H₅N

(Z)-2-Butenenitrile

c1190767

906

C₄H₅N

2H-pyrrole

pyrrole2

907

C₄H₅N

3H-pyrrole

pyrrole3

908

C₄H₅N

Cyclopropanecarbonitrile

c5500210

909

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

910

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

911

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

912

C₄H₆N⁺

pyrrole, protonated

ppyr

913

C₃H₆N₂

3-Aminopropionitrile

c151188

914

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

915

CH₃CH₂CH₂CN

Butanenitrile

c109740

916

C₅H₈

Bicyclo[2.1.0]pentane

c185944

917

C₅H₈

Spiropentane

c157404

918

C₄H₉N

Cyclobutylamine

cbam

919

C₄H₉N

Pyrrolidine

pyrrolidine

920

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

921

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

922

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

923

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

924

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

925

NH(C₂H₅)₂

diethylamine

dea

926

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

927

C₃O₂⁺

Carbon suboxide cation

c3o2+

928

MgCO₃

Magnesium Carbonate

mgco3

929

BeCO₃

Beryllium Carbonate

beco3

930

ONONO

Nitrosyl nitrite

onono

931

PO₄^---

phosphate

po4---

932

SO₄^--

sulfate

so4--

933

HOONO₂

peroxy nitric acid

hoono2

934

HSO₄^-

bisulfate anion

hso4-

935

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

936

C₃H₂O₂

Propiolic acid

c3h2o2

937

CHOCOOH

oxo acetic acid

oaa

938

H₂SO₄

Sulfuric acid

h2so4

939

H₂SeO₄

Selenic acid

h2seo4

940

C₃H₃NO

Oxazole

oxazole

941

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

942

CH₃NO₃

Methyl nitrate

ch3no3

943

H₃PO₄

Phosphoric Acid

h3po4

944

C₄H₄O

Furan

furan

945

C₄H₄O⁺

Furan cation

furan+

946

C₄H₄S

Thiophene

furans

947

C₃H₄O₂

β–Propiolactone

beta

948

C₃H₄O₂

2-Propenoic acid

propenoic2

949

C₃H₄O₂

Methyl glyoxal

megly

950

C₃H₄O₂

propanedial

951

C₃H₄O₂

propenalol

952

HOCHCCHOH

allenediol

aldiol

953

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

954

C₂H₄O₃

trioxolane124

triox

955

HOCH₂COOH

Hydroxyacetic acid

hac

956

CH₂CHCONH₂

Acrylamide

c79061

957

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

958

CH₅N₃S

Hydrazinecarbothioamide

c79196

959

H₂NCH₂COOH

Glycine

glycine

960

C₄H₆O

cis-2-butenal

butenal2c

961

C₄H₆O

Cyclobutanone

cbutone

962

C₄H₆O

Furan, 2,3-dihydro-

furan23h

963

C₄H₆O

Furan, 2,5-dihydro-

furan25h

964

CH₂CHOCHCH₂

Vinyl ether

vinylether

965

CHOCHCHCH₃

2-Butenal

butenal2

966

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

967

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

968

C₂H₆N₂O

Urea, methyl-

c598505

969

C₃H₆O₂

1,3-Dioxolane

dioxolane

970

CH₃CH₂COOH

Propanoic Acid

propanoic

971

CH₃COOCH₃

methyl acetate

aame

972

C₃H₇NO

dimethylformamide

dmf

973

C₃H₇NO

Propanamide

propanam

974

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

975

C₄H₈O

Cyclobutanol

c2919235

976

C₄H₈O

Furan, tetrahydro-

thf

977

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

978

CH₃COCH₂CH₃

2-Butanone

buta2one

979

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

980

CHOCH₂CH₂CH₃

Butanal

butanal

981

C₃H₈O₂

1,3-Propanediol

c504632

982

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

983

C₃H₈O₂

Methane, dimethoxy-

c109875

984

C₃H₈O₂

Propylene glycol

c57556

985

C₃H₈S₂

1,3-Propanedithiol

c109808

986

C₄H₁₀O

1-Butanol

butanol1

987

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

988

C₄H₁₀O

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

butanol2

989

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

990

C₄H₁₀O

Ethoxy ethane

etoet

991

C₄H₁₀O

Propane, 2-methoxy-

c598538

992

C₄H₁₀O⁺

1-Butanol cation

butanol1+

993

C₂H₅SC₂H₅

Diethyl sulfide

etset

994

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

995

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

996

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

997

FNO₃

Fluorine nitrate

fno3

998

ClONO₂

Chlorine nitrate

clono2

999

BrONO₂

Bromine nitrate

brono2

1000

TiCl₄

Titanium tetrachloride

ticl4

1001

ClO₄^-

perchlorate anion

clo4-

1002

BF₄^-

tetrafluoroboron anion

bf4-

1003

ClFO₃

Perchloryl fluoride

clfo3

1004

SO₂F₂

Sulfuryl fluoride

so2f2

1005

SO₂Cl₂

Sulfuryl chloride

so2cl2

1006

F₃NO

Nitrogen trifluoride oxide

f3no

1007

F₃PO

Phosphoryl fluoride

pf3o

1008

Cl₃PO

Phosphoryl chloride

pcl3o

1009

CF₄

Carbon tetrafluoride

cf4

1010

SiF₄

Silicon tetrafluoride

sif4

1011

TiF₄

Titanium tetrafluoride

tif4

1012

CFCl₃

Trichloromonofluoromethane

cfcl3

1013

GeF₄

Germanium tetrafluoride

gef4

1014

CCl₄

Carbon tetrachloride

ccl4

1015

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1016

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1017

SiCl₄

Silane, tetrachloro-

sicl4

1018

CF₃I

trifluoroiodomethane

cf3i

1019

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1020

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1021

GeCl₄

Germanium Tetrachloride

gecl4

1022

CCl₃I

trichloroiodomethane

ccl3i

1023

CFBr₃

fluorotribromomethane

cfbr3

1024

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1025

CF₂I₂

difluorodiiodomethane

cf2i2

1026

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1027

CBr₃I

tribromoiododmethane

cbr3i

1028

CI₄

tetraiodomethane

ci4

1029

SiI₄

silicon tetraiodide

sii4

1030

ClOF₃

Chlorine trifluoride oxide

clof3

1031

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1032

CHClCCl₂

Trichloroethylene

chclccl2

1033

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1034

HSO₃F

Fluorosulfonic acid

hso3f

1035

CF₃OH

trifluoromethanol

cf3oh

1036

CHClCCHCl

1,3-dichloroallene

chclcchcl

1037

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1038

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1039

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1040

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1041

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1042

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1043

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1044

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1045

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1046

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1047

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1048

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1049

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1050

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1051

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1052

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1053

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1054

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1055

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1056

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1057

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1058

CH₃CClCHCH₃

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

bute2cl2e

1059

CH₃CClCHCH₃

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

bute2cl2z

1060

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1061

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1062

C₄H₉F

1-fluorobutane

butaf1

1063

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1064

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1065

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1066

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1067

XeF₄

Xenon tetrafluoride

xef4

1068

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1069

C₆H₄

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

c6h4e

1070

C₆H₄

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

c6h4z

1071

C₆H₄

Benzyne

benzyne

1072

C₆H₅

phenyl

1073

C₆H₅^-

phenyl anion

phenyl-

1074

C₆H₆

2,4-Hexadiyne

hexadiyne

1075

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1076

C₆H₆

Benzene

benzene

1077

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1078

C₆H₆

Trimethylenecycopropane

tmcp

1079

C₆H₆⁺

Benzene cation

c6h6+

1080

C₆H₈

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

c821078

1081

C₆H₈

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

c59660650

1082

C₆H₈

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

hexatri135

1083

C₆H₈

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

hetr234c

1084

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1085

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1086

C₆H₈

3-Methylenecyclopentene

c930267

1087

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1088

C₆H₈

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

c30830207

1089

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1090

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1091

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1092

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1093

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1094

C₆H₁₀

1,5-Hexadiene

c592427

1095

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1096

C₆H₁₀

1-Hexyne

hexyne1

1097

C₆H₁₀

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

hexdi24ee

1098

C₆H₁₀

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

hexdi24ez

1099

C₆H₁₀

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

hexdi24zz

1100

C₆H₁₀

2-Hexyne

c764352

1101

C₆H₁₀

3-Hexyne

hexyne3

1102

C₆H₁₀

cyclohexene

1103

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1104

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1105

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1106

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1107

C₆H₁₂

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

dmcb12t

1108

C₆H₁₂

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

dmcb13t

1109

C₆H₁₂

(E)-2-Hexene

e2hexene

1110

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1111

C₆H₁₂

(E)-hex-3-ene

e3hexene

1112

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1113

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1114

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1115

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1116

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1117

C₆H₁₂

3-methylenepentane

c760214

1118

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1119

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1120

C₆H₁₂

Cyclohexane

cyclohexane

1121

C₆H₁₂

Cyclopentane, methyl-

c96377

1122

C₆H₁₂

Ethylcyclobutane

c4806615

1123

C₆H₁₂

hex-1-ene

hexene1

1124

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1125

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1126

C₆H₁₄

Hexane

hexane

1127

C₆H₁₄

Pentane, 2-methyl-

penta2

1128

C₆H₁₄

Pentane, 3-methyl-

penta3

1129

C₄N₂

2-Butynedinitrile

c4n2

1130

C₄H₂N₂

Fumaronitrile

c4h2n2

1131

C₂H₂N₄

sym-tetrazine

ttz

1132

C₃H₃N₃

1,3,5-Triazine

triazine135

1133

CH₃N₅

5-Aminotetrazole

c4418615

1134

C₄H₄N₂

1,3-Diazine

diazine13

1135

C₄H₄N₂

Pyrazine

pyrazine

1136

C₄H₄N₂

Pyridazine

pyridazine

1137

C₄H₄N₂

Succinonitrile

c110612

1138

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1139

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1140

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1141

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1142

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1143

C₅H₅N

Pyridine

pyridine

1144

B₃N₃H₆

borazine

1145

C₆H₆

Fulvene

fulvene

1146

C₅H₆N⁺

Pyridinium

c5h6n

1147

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1148

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1149

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1150

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1151

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1152

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1153

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1154

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1155

C₅H₉N

Pentanenitrile

c110598

1156

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1157

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1158

C₅H₁₁N

Cyclopentanamine

cypentam

1159

C₅H₁₁N

Piperidine

piper

1160

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1161

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1162

Li₂CO₃

Lithium Carbonate

li2co3

1163

Na₂CO₃

Sodium Carbonate

na2co3

1164

C₂O₄^--

oxalate anion

c2o4

1165

C₂H₂O₄

Oxalic Acid

oxalic

1166

C₂H₃NO₃

Oxamic acid

oxamic

1167

C₄H₄O₂

2(5H)-Furanone

furanone

1168

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1169

C₂H₄N₂O₂

Oxalamide

oxalamide

1170

C₂H₄N₂S₂

Ethanedithioamide

c79403

1171

C₂H₄CO₃

Ethylene carbonate

etco3

1172

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1173

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1174

C₂H₄O₄

Formic acid dimer

fadimer

1175

C₄H₅NO

3-Methylisoxazole

isox3m

1176

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1177

C₄H₅NS

4-Methylthiazole

c693958

1178

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1179

C₅H₆O

2-methylfuran

furan2m

1180

C₅H₆O

3-Methylfuran

furan3m

1181

C₅H₆S

Thiophene, 2-methyl-

c554143

1182

C₅H₆S

Thiophene, 3-methyl-

c616444

1183

C₄H₆O₂

2,3-Butanedione

c431038

1184

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1185

C₄H₆O₂

Crotonic Acid

crot

1186

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1187

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1188

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1189

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1190

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1191

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1192

C₄H₆OS

Vinyl sulfoxide

c1115157

1193

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1194

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1195

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1196

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1197

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1198

C₄H₇NO

2-Pyrrolidinone

c616455

1199

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1200

C₄H₇NO

Methacrylamide

c79390

1201

C₄H₇NO

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

c1120645

1202

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1203

C₃H₇ONO

Propyl nitrite

prono

1204

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1205

CH₃CH(NH₂)COOH

Alanine

alanine

1206

CH₃NHCH₂COOH

Sarcosine

sarcosine

1207

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1208

NH₂COOC₂H₅

Urethane

urethane

1209

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1210

C₅H₈O

Cyclopentanone

c120923

1211

C₅H₈O

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

c1487156

1212

C₅H₈O

Methyl cyclopropyl ketone

c765435

1213

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1214

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1215

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1216

C₄H₈O₂

1,3-Dioxane

dioxan13

1217

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1218

C₄H₈O₂

1,4-Dioxane

dioxan14

1219

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1220

C₄H₈O₂

Ethyl acetate

c141786

1221

C₄H₈OS

s-Ethyl thioacetate

c625605

1222

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1223

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1224

C₄H₉NO

Butanamide

c541355

1225

C₄H₉NO

Propanamide, 2-methyl-

c563837

1226

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1227

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1228

C₅H₁₀O

2-methylbutyraldehyde

2meba

1229

C₅H₁₀O

2-Pentanone

mpk

1230

C₅H₁₀O

Cyclopentanol

c96413

1231

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1232

C₅H₁₀O

Pentanal

pal

1233

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1234

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1235

C₅H₁₀S

Cyclopentanethiol

c1679078

1236

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1237

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1238

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1239

C₄H₁₀O₂

1,3-Butanediol

budiol13

1240

C₄H₁₀O₂

1,4-Butanediol

budiol14

1241

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1242

C₄H₁₀OS

Diethyl sulfoxide

c70291

1243

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1244

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1245

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1246

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1247

C₅H₁₂O

1-Pentanol

pentanol1

1248

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1249

C₅H₁₂O

2-Pentanol

peol2

1250

C₅H₁₂O

3-Pentanol

pentan3ol

1251

C₅H₁₂O

Butane, 1-methoxy-

meobu

1252

C₅H₁₂O

Propane, 1-ethoxy-

proet

1253

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1254

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1255

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1256

C₅H₁₂S

1-Pentanethiol

c110667

1257

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1258

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1259

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1260

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1261

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1262

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1263

C₅H₁₂S

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

c6163640

1264

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1265

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1266

B₂F₄

Diboron tetrafluoride

b2f4

1267

B₂Cl₄

Diboron tetrachloride

b2cl4

1268

C₂F₄

Tetrafluoroethylene

c2f4

1269

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1270

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1271

CFClCClF

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

cfclcclf

1272

CFClCFCl

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

cfclcfcl

1273

C₂FCl₃

fluorotrichloroethene

c2fcl3

1274

C₂Cl₄

Tetrachloroethylene

c2cl4

1275

CF₃OF

Trifluoromethylhypofluorite

cf3of

1276

SOF₄

Sulfur tetrafluoride oxide

sof4

1277

PF₅

Phosphorus pentafluoride

pf5

1278

AsF₅

Arsenic pentafluoride

asf5

1279

PCl₅

Phosphorus pentachloride

pcl5

1280

SF₅

Sulfur pentafluoride

sf5

1281

SF₅⁺

pentafluoro sulfur cation

sf5+

1282

SbCl₅

Antimony pentachloride

sbcl5

1283

BrF₅

bromine pentafluoride

brf5

1284

ClF₅

chlorinepentafluoride

clf5

1285

IF₅

pentafluoroiodine

if5

1286

CF₃CHO

trifluoroacetaldehyde

cf3cho

1287

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1288

CHFClCHClF

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

chfclchclf

1289

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1290

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1291

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1292

CHFClCHFCl

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

chfclchfcl

1293

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1294

CF₃COOH

trifluoroacetic acid

cf3cooh

1295

C₄H₃ClO

Furan, 2-chloro

fur2cl

1296

C₄H₃ClO

Furan,3-chloro

fur3cl

1297

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1298

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1299

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1300

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1301

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1302

C₄H₈Cl₂

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

c2211678

1303

C₄H₈Cl₂

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

c4028562

1304

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1305

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1306

C₆H₅CH₂

benzyl radical

benzyl

1307

C₆H₅CH₃

toluene

1308

C₇H₈

cycloheptatriene

cht

1309

C₇H₈

Norbornadiene

norbor

1310

C₇H₈

Quadricyclane

qucy

1311

C₇H₁₂

Norbornane

nor

1312

C₇H₁₄

cycloheptane

c7h14

1313

C₇H₁₆

2-methylhexane

2mhex

1314

C₇H₁₆

3-methylhexane

hex3m

1315

C₇H₁₆

heptane

1316

C₆H₇N

2-Methylpyridine

1317

C₆H₅NH₂

aniline

1318

C₆H₁₃N

2-Methylpiperidine

pip2m

1319

C₆H₁₃N

cyclohexanamine

cham

1320

C₆H₁₅N

triethylamine

tea

1321

N₂O₅

Dinitrogen pentoxide

n2o5

1322

C₄H₂O₃

Maleic Anhydride

malan

1323

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1324

C₅H₄O₂

furfural

1325

C₆H₅O

phenoxy radical

phenoxy

1326

C₅H₅NO

2(1H)-Pyridinone

c72762006

1327

C₅H₅NO

2(3H)-Pyridinone

c9000048

1328

C₅H₅NO

2(5H)-Pyridinone

c9000037

1329

C₅H₅NO

2-Pyridinol

c109104

1330

C₅H₅NO

3(2H)-Pyridinone

c9000004

1331

C₅H₅NO

3(4H)-Pyridinone

c9000026

1332

C₅H₅NO

3(6H)-Pyridinone

c9000015

1333

C₅H₅NO

3-Pyridinol

c109002

1334

C₅H₅NO

4(1H)-Pryidinone

c9000060

1335

C₅H₅NO

4(3H)-Pryidinone

c9000059

1336

C₅H₅NO

4-Pyridinol

c626642

1337

C₆H₅OH

phenol

1338

C₆H₆O

2,4-Cyclohexadienone

c24599573

1339

C₆H₆O

2,5-Cyclohexadienone

c5664335

1340

C₆H₅SH

Benzenethiol

phsh

1341

HO₂CCHNH₂CH₂OH

Serine

serine

1342

C₅H₈O₂

Acetylacetone

acac

1343

C₄H₈O₂S

Sulfolane

sulfolane

1344

CH(C₂H₃)₃

trivinyl methane

tvm

1345

C₆H₁₀O

cyclohexanone

chexo

1346

C₆H₁₂O

hexanal

c6h12o

1347

C₃H₇OC₃H₇

di-n-propyl ether

propr

1348

CF₃COO^-

trifluoro acetate anion

cf3coo-

1349

CF₃COF

trifluoroacetyl fluoride

cf3cof

1350

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1351

PF₆

Hexafluorophosphate neutral

pf6

1352

PF₆^-

Hexafluorophosphate ion

pf6-

1353

SeF₆

Selenium hexafluoride

sef6

1354

SF₅Cl

sulfur chloropentafluoride

sf5cl

1355

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1356

CF₃CHCl₂

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

cf3chcl2

1357

CHCl₂CClF₂

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

chcl2cclf2

1358

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1359

C₆H₅F

Fluorobenzene

bzf

1360

C₆H₅Cl

chlorobenzene

bzcl

1361

C₆H₅Br

bromobenzene

bzbr

1362

C₈H₆

Calicene

calicene

1363

C₆H₅CCH

phenylacetylene

phac

1364

C₈H₆

benzocyclobutadiene

bcbd

1365

C₈H₆

Pentalene

pentalene

1366

C₆H₅CHCH₂

Styrene

styrene

1367

C₈H₈

cubane

1368

C₈H₈

cyclooctatetraene

cot

1369

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1370

CH₃C₆H₄CH₃

meta-xylene

mxylene

1371

CH₃C₆H₄CH₃

paraxylene

pxylene

1372

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1373

C₈H₁₆

cyclooctane

cyclooct

1374

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1375

C₈H₁₈

Octane

c8h18

1376

C₆H₅CN

phenyl cyanide

phcn

1377

C₆H₁₂N₂

Triethylenediamine

ted

1378

C₄O₄^--

squarate dianion

c4o4--

1379

S₈

Octasulfur

1380

C₆H₄O₂

parabenzoquinone

pbq

1381

C₄H₄N₂O₂

Uracil

uracil

1382

C₆H₅OCH₃

Anisole

anisole

1383

C₅H₉NO₂

Proline

proline

1384

C₆H₁₂O₂

Methyl pivalate

c598981

1385

C₆H₁₂O₂

Hexanoic acid

hexa

1386

C₄F₄

tetrafluorcyclobutadiene

c4f4

1387

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1388

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1389

CF₂ClCF₂Cl

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

cf2clcf2cl

1390

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1391

CF₂ClCFCl₂

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

cf2clcfcl2

1392

CF₃CCl₃

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

cf3ccl3

1393

C₂F₆

hexafluoroethane

c2f6

1394

IF₇

Iodine heptafluoride

if7

1395

C₆H₄F₂

metadifluorobenzene

mdfb

1396

C₆H₄F₂

orthodifluorobenzene

odfb

1397

C₆H₄F₂

1,4-difluorobenzene

pdfb

1398

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1399

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1400

C₉H₈

Indene

indene

1401

C₉H₈

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

snt

1402

C₉H₁₂

n-propyl benzene

prbz

1403

C₉H₂₀

Nonane

nonane

1404

C(CN)₄

tetracyanomethane

c5n4

1405

C₅H₄N₄

purine

1406

C₈H₇N

Indole

indole

1407

C₃H₃N₃O₃

cyanuric acid

cyanuric

1408

C₆H₅NO₂

Nitrobenzene

c6h5no2

1409

C₆H₅COOH

benzoic acid

benzo

1410

CH₃COC₆H₅

acetophenone

acph

1411

C₃Cl₃N₃

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

c3cl3n3

1412

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1413

C₁₀H₈

Azulene

azu

1414

C₁₀H₈

naphthalene

naph

1415

C₁₀H₁₆

adamantane

1416

C₆N₄

Tetracyanoethylene

tcne

1417

C₆N₄^-

tetracyanoethylene anion

tcne-

1418

C₁₀H₂₂

Decane

decane

1419

C₄F₆

perfluorobutadiene

c4f6

1420

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1421

C₃F₈

perfluoropropane

c3f8

1422

Fe(CO)₅

Iron pentacarbonyl

ipc

1423

Fe(C₅H₅)₂

ferrocene

fecp2

1424

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1425

C₁₂H₈

Acenaphthylene

acenaph

1426

C₁₂H₈

biphenylene

biph

1427

C₁₂H₁₀

biphenyl

1428

C₁₂H₁₀

Heptalene

heptalene

1429

C₆H₁₂O₆

Inositol

inositol

1430

C₆F₆

hexafluorobenzene

c6f6

1431

C₁₃H₁₀

Fluorene

fluorene

1432

C₁₄H₁₀

Anthracene

anth

1433

C₁₄H₁₀

Phenanthrene

phenanthrene

1434

C₁₂H₁₀N₂

azobenzene

1435

C₆H₅COC₆H₅

benzophenone

1436

C₁₆H₁₀

Pyrene

pyrene

1437

C₁₈H₁₂

Tetracene

tetracene

1438

C₁₉H₁₆

Triphenylmethane

tpm

1439

C₂₄H₁₂

Coronene

coronene

1440

C₆₀

Buckminsterfullerene

c60

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