CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T) /6-31G(2df,p)

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Na	Sodium atom	²S	K_h
14	K	Potassium atom	²S	K_h
15	Cu	Copper atom	²S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	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	MgH	magnesium monohydride	²Σ	C_∞v
26	CaH	Calcium monohydride	²Σ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂⁺	Beryllium dihydride cation
29	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
30	B	Boron atom	²P	K_h
31	B	Boron atom	⁴P	K_h
32	B⁺	Boron atom cation	¹S	K_h
33	Al	Aluminum atom	²P	K_h
34	Al^-	Aluminum atom anion	³P	K_h
35	Al⁺	Aluminum atom cation	¹S	K_h
36	Ga	Gallium atom	²P
37	Ga^-	Gallium atom anion	³P	O_h
38	Ga⁺	Gallium atom cation	¹S
39	GaH	Gallium monohydride	¹Σ	C_∞v
40	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃^-	aluminum trihydride anion		C_3v
44	BH₄^-	borohydride anion	¹A₁	T_d
45	C	Carbon atom	³P₀	K_h
46	C	Carbon atom	³P₁	K_h
47	C⁺	Carbon atom cation	²P	K_h
48	Si	Silicon atom	³P	K_h
49	Si	Silicon atom	¹S	K_h
50	Si^-	Silicon atom anion	⁴S	K_h
51	Si⁺	Silicon atom cation	²P	K_h
52	Ge	Germanium atom	³P	K_h
53	Ge^-	Germanium anion	⁴S	K_h
54	Ge⁺	Germanium cation	²P	K_h
55	CH	Methylidyne	²Π_1/2	C_∞v
56	SiH	Silylidyne	²Π	C_∞v
57	GeH	germylidene	²Π	C_∞v
58	CH₂^-	methylene anion	²B₁	C_2v
59	GeH₂	germylene	¹A₁	C_2v
60	SiH₃	Silyl radical	²A₁	C_3v
61	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
62	GeH₃	Germyl radical	²A₁	C_3v
63	GeH₃⁺	germyl cation	¹A₁^'	D_3h
64	CH₄	Methane	¹A₁	T_d
65	SiH₂D₂	silane-d2
66	GeH₄	Germane	¹A₁	T_d
67	SiH₅⁺	Silane, protonated
68	N	Nitrogen atom	⁴S	K_h
69	N	Nitrogen atom	²D	K_h
70	N⁺	Nitrogen atom cation	³P	K_h
71	P	Phosphorus atom	⁴S	K_h
72	V⁺	Vanadium atom cation	⁵D	K_h
73	As	Arsenic atomic	⁴S	K_h
74	As^-	Arsenic anion	³P	K_h
75	As⁺	Arsenic cation	³P	K_h
76	PH	phosphorus monohydride	³Σ^-	C_∞v
77	AsH	Arsenic monohydride	³Σ	C_∞v
78	NH₂	Amino radical	²B₁	C_2v
79	NH₂⁺	Amino cation	³B₁	C_2v
80	NH₂⁺	Amino cation	¹A₁	C_2v
81	NH₃	Ammonia	¹A₁	C_3v
82	PH₃	Phosphine	¹A₁	C_3v
83	PH₃⁺	Phosphine cation	²A₁	C_3v
84	AsH₃	Arsine	¹A₁	C_3v
85	AsH₃⁺	Arsine cation	²A₁	C_3v
86	AsH₄⁺	Arsonium
87	NH₄	Ammonium radical
88	PH₄	Phosphoranyl radical
89	O	Oxygen atom	³S	K_h
90	O⁺	Oxygen atom cation	⁴S	K_h
91	S	Sulfur atom	³P	K_h
92	S	Sulfur atom
93	Se	Selenium atom	³P	K_h
94	Se^-	Selenium atom anion	²P	K_h
95	Se⁺	Selenium atom cation	⁴S	K_h
96	OH	Hydroxyl radical	²Π	C_∞v
97	OH⁺	hydoxyl cation	³Σ	C_∞v
98	HS^-	mercapto anion	¹Σ	C_∞v
99	HS⁺	sulfur monohydride cation	³Σ	C_∞v
100	CrH	Chromium hydride	⁶Σ	C_∞v
101	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
102	HSe	Selenium monohydride	²Π	C_∞v
103	HSe^-	selenium monohydride anion	¹Σ	C_∞v
104	HSe⁺	selenium monohydride cation	³Σ	C_∞v
105	H₂O	Water	¹A₁	C_2v
106	H₂O^-	water anion	²A₁	C_2v
107	H₂O^-	water anion	²A^'	C_s
108	H₂O⁺	water cation	²B₁	C_2v
109	HDO	Water-d1	¹A₁	C_2v
110	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
111	H₂Se	Hydrogen selenide	¹A₁	C_2v
112	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
113	H₃O⁺	hydronium cation	¹A₁	C_3v
114	H₃S⁺	Sulfonium cation	¹A₁	C_3v
115	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
116	F	Fluorine atom	²P	K_h
117	F^-	Fluorine atom anion	¹S	K_h
118	F⁺	Fluorine atom cation	³S	K_h
119	F⁺	Fluorine atom cation	¹D	K_h
120	Cl	Chlorine atom	²P	K_h
121	Cl^-	Chlorine atom anion	¹S	K_h
122	Cl⁺	Chlorine atom cation	³P	K_h
123	Cl⁺	Chlorine atom cation	¹D	K_h
124	Br	Bromine atom	²P	K_h
125	Br^-	Bromine atom anion	¹S	K_h
126	Br⁺	Bromine atom cation	³P	K_h
127	HF	Hydrogen fluoride	¹Σ	C_∞v
128	HF^-	hydrogen fluoride anion	²Σ	C_∞v
129	HF⁺	hydrogen fluoride cation	²Π	C_∞v
130	HCl	Hydrogen chloride	¹Σ	C_∞v
131	HCl^-	hydrogen chloride anion	²Σ	C_∞v
132	HCl⁺	hydrogen chloride cation	²Π	C_∞v
133	HBr	hydrogen bromide	¹Σ	C_∞v
134	HBr^-	hydrogen bromide anion	²Σ	C_∞v
135	HBr⁺	hydrogen bromide cation	²Π	C_∞v
136	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
137	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
138	Ne	Neon atom	¹S	K_h
139	Ne	Neon atom
140	Ne⁺	Neon atom cation	²P	K_h
141	Ar	Argon atom	¹S	K_h
142	Kr	Krypton atom	¹S	K_h
143	Kr⁺	Krypton cation	²P	K_h
144	HeLi⁺	Helium Lithium cation
145	ArH⁺	Argon hydride cation	¹Σ	C_∞v
146	KrH⁺	Protonated Krypton	¹Σ	C_∞v
147	NaLi	lithium sodium	¹Σ	C_∞v
148	Na₂	Sodium diatomic	¹Σ_g	D_∞h
149	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
150	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
151	LiAl	Lithium Aluminum
152	NaAl	Sodium aluminum	¹Σ	C_∞v
153	HBBH	Diborane(2)	³Σ_G	D_∞h
154	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
155	B₂H₆	Diborane	¹A_g	D_2h
156	B₂H₆⁺	Diborane cation
157	CaC	Calcium monocarbide
158	BSi	Boron silicide	⁴Σ	C_∞v
159	BSi	Boron silicide	²Σ	C_∞v
160	GeC	Germanium monocarbide	¹Σ	C_∞v
161	SiGe	Silicon Germanium
162	C₂H	Ethynyl radical	²Σ	C_∞v
163	C₂H^-	Ethynyl anion	¹Σ	C_∞v
164	C₂H₂	Acetylene	¹Σ_g	D_∞h
165	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
166	C₂H₂⁺	acetylene cation
167	H₂CC^-	vinylidene anion
168	HCCH^-	acetylene anion
169	HCCH^-	acetylene anion
170	Si₂H₂	disilyne
171	Si₂H₂	disilyne
172	Si₂H₂	disilyne
173	Si₂H₂	disilyne
174	CH₃Li	methyl lithium	¹A₁	C_3v
175	CuCH₃	monomethyl copper	¹A₁	C_3v
176	C₂H₃	vinyl	²A^'	C_s
177	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
178	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
179	C₂H₄	Ethylene	¹A_g	D_2h
180	C₂H₄⁺	Ethylene cation	²B₃	D₂
181	Si₂H₄	Disilene
182	Si₂H₄	Disilene
183	Si₂H₄	Disilene
184	C₂H₅	Ethyl radical	²A^'	C_s
185	C₂H₆	Ethane	¹A_1g	D_3d
186	Si₂H₆	disilane	¹E_u	D_3d
187	LiN	Lithium Nitride	³Σ	C_∞v
188	LiP	Lithium monophosphide
189	LiP	Lithium monophosphide
190	MgN	Magnesium Nitride
191	MgN	Magnesium Nitride
192	GaAs	Gallium arsenide	³Π
193	GaAs	Gallium arsenide	¹Σ
194	BN	boron nitride	³Π	C_∞v
195	AlN	Aluminum nitride	³Π_i	C_∞v
196	CN	Cyano radical	²Σ	C_∞v
197	SiP	Silicon monophosphide	²Π	C_∞v
198	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
199	N₂	Nitrogen diatomic
200	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
201	PN	Phosphorus mononitride	¹Σ	C_∞v
202	HCN	Hydrogen cyanide	¹Σ	C_∞v
203	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
204	HNC⁺	hydrogen isocyanide cation
205	HCP⁺	Phosphaethyne cation
206	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
207	LiNH₂	lithium amide
208	HBNH	Boranimine	¹Σ	C_∞v
209	H₂NN	Isodiazene
210	N₂H₂	(E)-diazene	¹A_g	C_2h
211	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
212	CH₂NH	Methanimine	¹A^'	C_s
213	CH₂NH⁺	Methanimine cation
214	CHNH₂	aminomethylene
215	CHNH₂⁺	Aminocarbene cation
216	BH₂NH₂	Boranamine
217	N₂H₄	Hydrazine	¹A	C₂
218	CH₃NH₂	methyl amine	¹A^'	C_s
219	SiH₃NH₂	Silane, amino
220	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
221	BH₃PH₃	borane phosphine
222	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
223	N₂H₇⁺	ammonia ammonium dimer
224	CuO	Copper Monoxide	²Π	C_∞v
225	LiSe	Lithium monoselenide
226	CaO	Calcium monoxide	¹Σ	C_∞v
227	CaS	Calcium sulfide	¹Σ	C_∞v
228	ZnO	zinc monoxide	¹Σ	C_∞v
229	BO	boron monoxide	²Σ	C_∞v
230	BO^-	boron monoxide anion	¹Σ	C_∞v
231	GaO	Gallium monoxide	²Σ	C_∞v
232	GaS	Gallium monosulfide
233	CO	Carbon monoxide	¹Σ	C_∞v
234	CO^-	carbon monoxide anion	²Π	C_∞v
235	CO⁺	carbon monoxide cation	²Σ	C_∞v
236	SiO	Silicon monoxide	¹Σ	C_∞v
237	SiS	silicon monosulfide	¹Σ	C_∞v
238	CSe	Carbon monoselenide	¹Σ	C_∞v
239	GeO	Germanium monoxide	¹Σ	C_∞v
240	SiSe	Silicon Monoselenide
241	SiSe⁺	Silicon Monoselenide cation
242	GeSe	Germanium monoselenide
243	NO	Nitric oxide	²Π	C_∞v
244	NO^-	nitric oxide anion	³Σ	C_∞v
245	NO⁺	nitric oxide cation	¹Σ	C_∞v
246	PO	Phosphorus monoxide	²Π	C_∞v
247	NSe	Nitrogen monoselenide	²Π	C_∞v
248	AsS	Arsenic monosulfide	²Π	C_∞v
249	PSe	Phosphorus monoselenide	²Π	C_∞v
250	AsSe	Arsenic monoselenide	²Π	C_∞v
251	O₂	Oxygen diatomic	³Σ_g	D_∞h
252	O₂^-	oxygen diatomic anion	²Π	D_∞h
253	O₂^--	dioxygen dianion
254	SO	Sulfur monoxide	³Σ	C_∞v
255	SO	Sulfur monoxide	¹Σ	C_∞v
256	SO⁺	sulfur monoxide cation	²Π	C_∞v
257	S₂	Sulfur diatomic	³Σ_g	D_∞h
258	SeO	Selenium monoxide	³Σ	C_∞v
259	Se₂	Selenium diatomic	³Σ_g	D_∞h
260	LiOH	lithium hydroxide	¹Σ	C_∞v
261	KOH	Potassium hydroxide	¹Σ	C_∞v
262	BeOH	beryllium monohydroxide	²A^'	C_s
263	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
264	HBO	Boron hydride oxide	¹Σ	C_∞v
265	HBS	hydrogen boron sulfide	¹Σ	C_∞v
266	COH	Hydroxymethylidyne
267	HCO	Formyl radical	²A^'	C_s
268	HCO^-	formyl anion	¹A^'	C_s
269	HCO⁺	Formyl cation	¹Σ	C_∞v
270	HNO	Nitrosyl hydride	¹A^'	C_s
271	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
272	HO₂⁺	Hydroperoxy cation	³A^"	C_s
273	HSO⁺	Sulfur Monoxide, S-protonated
274	SOH	Sulfur Hydroxide
275	SOH⁺	Sulfur Monoxide, protonated
276	H₂CO	Formaldehyde	¹A₁	C_2v
277	H₂CO^-	formaldehyde anion	²A^'	C_s
278	H₂CO^-	formaldehyde anion
279	H₂CO⁺	formaldehyde cation	²B₂	C_2v
280	H₂CS	Thioformaldehyde	¹A₁	C_2v
281	H₂CS^-	thioformaldehyde anion
282	H₂CS^-	thioformaldehyde anion
283	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
284	H₂CSe	Selenoformaldehyde
285	H₂O₂	Hydrogen peroxide	¹A	C₂
286	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
287	H₂OO	water oxide
288	HOSH	hydrogen thioperoxide
289	H₂S₂	Disulfane	¹A	C₂
290	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
291	H₂Se₂	hydrogen diselenide
292	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
293	CH₃O^-	methoxy anion	¹A₁	C_3v
294	NH₂OH	hydroxylamine	¹A^'	C_s
295	NH₂OH⁺	Hydroxylamine cation
296	NH₂SH	Thiohydroxylamine
297	NH₂SH	Thiohydroxylamine
298	NH₃S	sulfidoazane
299	CH₃OH	Methyl alcohol	¹A^'	C_s
300	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
301	CH₃SH	Methanethiol	¹A^'	C_s
302	SiH₃OH	silanol
303	NH₂OH₂⁺	protonated hydroxylamine
304	NH₃OH⁺	N-protonated hydroxylamine
305	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
306	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
307	LiF	lithium fluoride	¹Σ	C_∞v
308	LiCl	lithium chloride	¹Σ	C_∞v
309	NaF⁺	sodium fluoride cation	²Σ	C_∞v
310	CuF	Copper monofluoride	¹Σ	C_∞v
311	LiBr	Lithium Bromide	¹Σ	C_∞v
312	CuCl	Copper monochloride	¹Σ	C_∞v
313	NaBr	Sodium Bromide	¹Σ	C_∞v
314	LiF⁺	lithium fluoride cation	²Π	C_∞v
315	CaF	Calcium monofluoride	²Σ	C_∞v
316	CaCl	calcium monochloride	²Σ	C_∞v
317	CaBr	Calcium monobromide
318	BF	Boron monofluoride	¹Σ	C_∞v
319	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
320	GaF	Gallium monofluoride	¹Σ	C_∞v
321	AlBr	Aluminum monobromide
322	GaCl	Gallium monochloride	¹Σ_G	C_∞v
323	GaBr	Gallium monobromide
324	CF	Fluoromethylidyne	²Π	C_∞v
325	CF^-	carbon monofluoride anion	³Σ	C_∞v
326	SiCl	Clorosilylidyne	²Π	C_∞v
327	CBr	Carbon monobromide	²Π	C_∞v
328	GeF	Germanium monofluoride	²Π	C_∞v
329	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
330	GeCl	Germanium monochloride	²Π	C_∞v
331	GeCl⁺	Germanium monochloride cation
332	SiBr	Silicon monobromide	²Π	C_∞v
333	SiBr⁺	Silicon monobromide cation
334	NCl	nitrogen monochloride	³Σ	C_∞v
335	AsCl	Arsenic monochloride	³Σ	C_∞v
336	PBr	Phosphorus monobromide
337	ClO	Monochlorine monoxide	²Π	C_∞v
338	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
339	SF	Monosulfur monofluoride	²Π	C_∞v
340	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
341	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
342	BrO	Bromine monoxide	²Π	C_∞v
343	BrO⁺	Bromine monoxide cation
344	SBr	Sulfur monobromide radical
345	SBr⁺	Sulfur monobromide cation
346	SeCl	Selenium monochloride	²Π	C_∞v
347	SeBr	Selenium monobromide
348	BrCl	Bromine monochloride	¹Σ	C_∞v
349	F₂	Fluorine diatomic	¹Σ_g	D_∞h
350	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
351	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
352	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
353	ClF⁺	clorine monofluoride cation	²Π	C_∞v
354	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
355	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
356	BrF	Bromine monofluoride	¹Σ	C_∞v
357	Br₂	Bromine diatomic	¹Σ_g	D_∞h
358	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
359	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
360	HCF	Fluoromethylene	¹A^'	C_s
361	HCF	Fluoromethylene	³A^"	C_s
362	HSiF	fluorosilylene
363	HSiCl	Chlorosilylene
364	HSiBr	monobromosilylene
365	HOF	Hypofluorous acid	¹A^'	C_s
366	HOCl	hypochlorous acid	¹A^'	C_s
367	HOCl⁺	hypochlorous acid cation
368	HOBr	Hypobromous acid	¹A^'	C_s
369	F₂H⁺	Fluorine, protonated	¹A^'	C_s
370	ClFH⁺	Chlorine fluoride, F-protonated
371	FClH⁺	Chlorine fluoride, Cl-protonated
372	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
373	CH₂Br	bromomethyl radical
374	CH₂F	fluoromethyl radical	²A	C_s
375	CH₂F⁺	fluoromethyl cation
376	CH₂Cl⁺	chloromethyl cation
377	CH₂Cl	chloromethyl radical	²A^'	C_s
378	CH₂Cl	chloromethyl radical	²B₁	C_2v
379	NH₂Cl	chloramine	¹A^'	C_s
380	CH₃F⁺	methyl fluoride cation
381	CH₃F	Methyl fluoride	¹A₁	C_3v
382	CH₃Cl	Methyl chloride	¹A₁	C_3v
383	CH₃Cl⁺	Methyl chloride cation
384	SiH₃F	monofluorosilane	¹A₁	C_3v
385	SiH₃Cl	chlorosilane	¹A₁	C₁
386	CH₃Br	methyl bromide	¹A₁	C_3v
387	GeH₃F	monofluorogermane
388	GeH₃Cl	monochlorogermane
389	SiH₃Br	bromosilane	¹A₁	C_3v
390	NH₃Cl⁺	protonated monochloroammonia
391	CH₃ClH⁺	methyl chloride, protonated
392	NH₄Cl	Ammonium chloride
393	LiNe⁺	Lithium Neon cation
394	Ar₂	Argon diatomic	¹S_g	D_∞h
395	C₃	carbon trimer	¹Σ_g	D_∞h
396	C₃	carbon trimer	¹A₁	C_2v
397	SiC₂	Silicon dicarbide
398	C₃H₄	cyclopropene	¹A₁	C_2v
399	CH₂CCH₂	allene	¹A₁	D_2d
400	CH₃CCH	propyne	¹A^'	C_3v
401	C₃H₅	Allyl radical	²A₂	C_2v
402	C₃H₆	Cyclopropane	¹A₁^'	D_3h
403	CH₂CHCH₃	Propene	¹A^'	C_s
404	C₃H₇	n-Propyl radical	²A^"	C₁
405	C₃H₇⁺	cyclopropane, protonated
406	CH₃CHCH₃	Isopropyl radical	²A	C₂
407	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
408	C₃H₈	Propane	¹A₁	C_2v
409	Si₃H₈	trisilane
410	LiCN	lithium cyanide	¹Σ	C*V LiCN
411	KCN	Potassium cyanide	¹Σ	C_∞v
412	KCN	Potassium cyanide	¹Σ	C_∞v
413	KCN	Potassium cyanide	¹A^'	C_s
414	ZnCN	Zinc monocyanide	²Σ	C_∞v
415	ZnNC	Zinc isocyanide	²Σ	C_∞v
416	AlCN	Aluminum monocyanide
417	AlNC	Aluminum isocyanide
418	CNN	Diazocarbene
419	N₃	azide radical	²Π_g	D_∞h
420	N₃⁺	azide cation	³Σ	C_∞v
421	HN₃	hydrogen azide	¹A^'	C_s
422	HN₃⁺	Hydrazoic acid cation
423	HNCNH	diiminomethane	¹A	C₂
424	HNNNH⁺	1,2-Triazadienium
425	NH₂NN⁺	hydrazoic acid, protonated
426	CH₃CN	Acetonitrile	¹A₁	C_3v
427	CH₃CN^-	acetonitrile anion	²E	C_3v
428	CH₃CN^-	acetonitrile anion	²A^'	C_s
429	CHNCH₂	2H-Azirine
430	CHNHCH	1H-Azirine
431	H₂CCNH	Ethenimine
432	H₂CNCH	methyleneaminomethylene
433	HCCNH₂	Ethynamine
434	HCNCH₂⁺	2H-Azirine cation
435	NH₂CNH⁺	cyanamide, cn protonated
436	NH₃CN⁺	cyanamide, amine protonated
437	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
438	CH₃CH₂NH₂	Ethylamine
439	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
440	Li₂O	dilithium oxide	¹Σ_g	D_∞h
441	Na₂O	disodium monoxide	¹Σ_g	Linear
442	Na₂O	disodium monoxide	¹A₁	C_2v
443	Na₂S	Sodium sulfide
444	Na₂S	Sodium sulfide
445	LiO₂	Lithium dioxide
446	NaO₂	Sodium superoxide
447	NCO	isocyanato radical	²Π	C_∞v
448	N₂O	Nitrous oxide	¹Σ	C_∞v
449	CO₂	Carbon dioxide	¹Σ_g	D_∞h
450	OCS	Carbonyl sulfide	¹Σ	C_∞v
451	CS₂	Carbon disulfide	¹Σ_g	D_∞h
452	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
453	OCSe	Carbonyl selenide	¹Σ	C_∞v
454	SCSe	Carbon sulfide selenide
455	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
456	NSO	sulfinyl amidogen
457	SNO	Nitrogen oxide sulfide
458	O₃	Ozone	¹A₁	C_s
459	SO₂	Sulfur dioxide	¹A₁	C_2v
460	SSO	Disulfur monoxide	¹A^'	C_s
461	S₃	Sulfur trimer	¹A₁	C_2v
462	S₃	Sulfur trimer
463	SeO₂	Selenium dioxide	¹A₁	C_2v
464	HCCO	ketenyl radical	²Π	C_∞v
465	HCCO	ketenyl radical	²A^"	C_s
466	HCNO	fulminic acid	¹Σ	C_∞v
467	HNCS	Isothiocyanic acid
468	HSCN	thiocyanic acid	¹A^'	C_s
469	HOCO	Hydrocarboxyl radical	¹A^'	cis
470	HOCO	Hydrocarboxyl radical	¹A^'	trans
471	O₃H⁺	protonated ozone	¹A^'	C_s
472	O₃H⁺	protonated ozone
473	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
474	C₂H₂O	Oxirene	¹A₁	C_2v
475	CH₂CO	Ketene	¹A₁	C_2v
476	CH₂CS	Thioketene
477	Be(OH)₂	Beryllium hydroxide
478	Be(OH)₂	Beryllium hydroxide
479	H₂COO	Dioxymethyl radical	²A^'	C_s
480	H₂COO⁺	dioxymethyl cation	²A^'	C_s
481	HCOOH	Formic acid	¹A^'	C_s
482	HCOOH	Formic acid
483	BH₃CO	Borane carbonyl	¹A₁	C_3v
484	CH₂COH⁺	ketene, protonated
485	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
486	CHSNH₂	thioformamide
487	NHCHSH	Methanimidothioic acid
488	C₂H₄O	Ethylene oxide	¹A₁	C_2v
489	C₂H₄O⁺	ethylene oxide cation
490	CH₃CHO	Acetaldehyde	¹A^'	C_s
491	CH₃CHO⁺	acetaldehyde cation
492	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
493	C₂H₄S	Thiirane	¹A₁	C_2v
494	CH₂CHSH	Ethenethiol
495	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
496	NH₂CHOH⁺	Formamide, O-protonated
497	CH₃SSH	Hydrogen methyl disulfide
498	HSCH₂SH	Methanedithiol
499	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
500	NH₂CH₂OH	aminomethanol

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

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

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

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

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

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

Hydroxyl radical

²Π

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

100

CrH

Chromium hydride

⁶Σ

C_∞v

101

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

102

HSe

Selenium monohydride

²Π

C_∞v

103

HSe^-

selenium monohydride anion

¹Σ

C_∞v

104

HSe⁺

selenium monohydride cation

³Σ

C_∞v

105

H₂O

Water

¹A₁

C_2v

106

H₂O^-

water anion

²A₁

C_2v

107

H₂O^-

water anion

²A^'

C_s

108

H₂O⁺

water cation

²B₁

C_2v

109

HDO

Water-d1

¹A₁

C_2v

110

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

111

H₂Se

Hydrogen selenide

¹A₁

C_2v

112

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

113

H₃O⁺

hydronium cation

¹A₁

C_3v

114

H₃S⁺

Sulfonium cation

¹A₁

C_3v

115

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

116

Fluorine atom

²P

K_h

117

F^-

Fluorine atom anion

¹S

K_h

118

F⁺

Fluorine atom cation

³S

K_h

119

F⁺

Fluorine atom cation

¹D

K_h

120

Chlorine atom

²P

K_h

121

Cl^-

Chlorine atom anion

¹S

K_h

122

Cl⁺

Chlorine atom cation

³P

K_h

123

Cl⁺

Chlorine atom cation

¹D

K_h

124

Bromine atom

²P

K_h

125

Br^-

Bromine atom anion

¹S

K_h

126

Br⁺

Bromine atom cation

³P

K_h

127

Hydrogen fluoride

¹Σ

C_∞v

128

HF^-

hydrogen fluoride anion

²Σ

C_∞v

129

HF⁺

hydrogen fluoride cation

²Π

C_∞v

130

HCl

Hydrogen chloride

¹Σ

C_∞v

131

HCl^-

hydrogen chloride anion

²Σ

C_∞v

132

HCl⁺

hydrogen chloride cation

²Π

C_∞v

133

HBr

hydrogen bromide

¹Σ

C_∞v

134

HBr^-

hydrogen bromide anion

²Σ

C_∞v

135

HBr⁺

hydrogen bromide cation

²Π

C_∞v

136

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

137

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

138

Neon atom

¹S

K_h

139

Neon atom

140

Ne⁺

Neon atom cation

²P

K_h

141

Argon atom

¹S

K_h

142

Krypton atom

¹S

K_h

143

Kr⁺

Krypton cation

²P

K_h

144

HeLi⁺

Helium Lithium cation

145

ArH⁺

Argon hydride cation

¹Σ

C_∞v

146

KrH⁺

Protonated Krypton

¹Σ

C_∞v

147

NaLi

lithium sodium

¹Σ

C_∞v

148

Na₂

Sodium diatomic

¹Σ_g

D_∞h

149

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

150

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

151

LiAl

Lithium Aluminum

152

NaAl

Sodium aluminum

¹Σ

C_∞v

153

HBBH

Diborane(2)

³Σ_G

D_∞h

154

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

155

B₂H₆

Diborane

¹A_g

D_2h

156

B₂H₆⁺

Diborane cation

157

CaC

Calcium monocarbide

158

BSi

Boron silicide

⁴Σ

C_∞v

159

BSi

Boron silicide

²Σ

C_∞v

160

GeC

Germanium monocarbide

¹Σ

C_∞v

161

SiGe

Silicon Germanium

162

C₂H

Ethynyl radical

²Σ

C_∞v

163

C₂H^-

Ethynyl anion

¹Σ

C_∞v

164

C₂H₂

Acetylene

¹Σ_g

D_∞h

165

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

166

C₂H₂⁺

acetylene cation

167

H₂CC^-

vinylidene anion

168

HCCH^-

acetylene anion

169

HCCH^-

acetylene anion

170

Si₂H₂

disilyne

171

Si₂H₂

disilyne

172

Si₂H₂

disilyne

173

Si₂H₂

disilyne

174

CH₃Li

methyl lithium

¹A₁

C_3v

175

CuCH₃

monomethyl copper

¹A₁

C_3v

176

C₂H₃

vinyl

²A^'

C_s

177

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

178

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

179

C₂H₄

Ethylene

¹A_g

D_2h

180

C₂H₄⁺

Ethylene cation

²B₃

D₂

181

Si₂H₄

Disilene

182

Si₂H₄

Disilene

183

Si₂H₄

Disilene

184

C₂H₅

Ethyl radical

²A^'

C_s

185

C₂H₆

Ethane

¹A_1g

D_3d

186

Si₂H₆

disilane

¹E_u

D_3d

187

LiN

Lithium Nitride

³Σ

C_∞v

188

LiP

Lithium monophosphide

189

LiP

Lithium monophosphide

190

MgN

Magnesium Nitride

191

MgN

Magnesium Nitride

192

GaAs

Gallium arsenide

³Π

193

GaAs

Gallium arsenide

¹Σ

194

boron nitride

³Π

C_∞v

195

AlN

Aluminum nitride

³Π_i

C_∞v

196

Cyano radical

²Σ

C_∞v

197

SiP

Silicon monophosphide

²Π

C_∞v

198

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

199

N₂

Nitrogen diatomic

200

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

201

Phosphorus mononitride

¹Σ

C_∞v

202

HCN

Hydrogen cyanide

¹Σ

C_∞v

203

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

204

HNC⁺

hydrogen isocyanide cation

205

HCP⁺

Phosphaethyne cation

206

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

207

LiNH₂

lithium amide

208

HBNH

Boranimine

¹Σ

C_∞v

209

H₂NN

Isodiazene

210

N₂H₂

(E)-diazene

¹A_g

C_2h

211

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

212

CH₂NH

Methanimine

¹A^'

C_s

213

CH₂NH⁺

Methanimine cation

214

CHNH₂

aminomethylene

215

CHNH₂⁺

Aminocarbene cation

216

BH₂NH₂

Boranamine

217

N₂H₄

Hydrazine

¹A

C₂

218

CH₃NH₂

methyl amine

¹A^'

C_s

219

SiH₃NH₂

Silane, amino

220

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

221

BH₃PH₃

borane phosphine

222

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

223

N₂H₇⁺

ammonia ammonium dimer

224

CuO

Copper Monoxide

²Π

C_∞v

225

LiSe

Lithium monoselenide

226

CaO

Calcium monoxide

¹Σ

C_∞v

227

CaS

Calcium sulfide

¹Σ

C_∞v

228

ZnO

zinc monoxide

¹Σ

C_∞v

229

boron monoxide

²Σ

C_∞v

230

BO^-

boron monoxide anion

¹Σ

C_∞v

231

GaO

Gallium monoxide

²Σ

C_∞v

232

GaS

Gallium monosulfide

233

Carbon monoxide

¹Σ

C_∞v

234

CO^-

carbon monoxide anion

²Π

C_∞v

235

CO⁺

carbon monoxide cation

²Σ

C_∞v

236

SiO

Silicon monoxide

¹Σ

C_∞v

237

SiS

silicon monosulfide

¹Σ

C_∞v

238

CSe

Carbon monoselenide

¹Σ

C_∞v

239

GeO

Germanium monoxide

¹Σ

C_∞v

240

SiSe

Silicon Monoselenide

241

SiSe⁺

Silicon Monoselenide cation

242

GeSe

Germanium monoselenide

243

Nitric oxide

²Π

C_∞v

244

NO^-

nitric oxide anion

³Σ

C_∞v

245

NO⁺

nitric oxide cation

¹Σ

C_∞v

246

Phosphorus monoxide

²Π

C_∞v

247

NSe

Nitrogen monoselenide

²Π

C_∞v

248

AsS

Arsenic monosulfide

²Π

C_∞v

249

PSe

Phosphorus monoselenide

²Π

C_∞v

250

AsSe

Arsenic monoselenide

²Π

C_∞v

251

O₂

Oxygen diatomic

³Σ_g

D_∞h

252

O₂^-

oxygen diatomic anion

²Π

D_∞h

253

O₂^--

dioxygen dianion

254

Sulfur monoxide

³Σ

C_∞v

255

Sulfur monoxide

¹Σ

C_∞v

256

SO⁺

sulfur monoxide cation

²Π

C_∞v

257

S₂

Sulfur diatomic

³Σ_g

D_∞h

258

SeO

Selenium monoxide

³Σ

C_∞v

259

Se₂

Selenium diatomic

³Σ_g

D_∞h

260

LiOH

lithium hydroxide

¹Σ

C_∞v

261

KOH

Potassium hydroxide

¹Σ

C_∞v

262

BeOH

beryllium monohydroxide

²A^'

C_s

263

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

264

HBO

Boron hydride oxide

¹Σ

C_∞v

265

HBS

hydrogen boron sulfide

¹Σ

C_∞v

266

COH

Hydroxymethylidyne

267

HCO

Formyl radical

²A^'

C_s

268

HCO^-

formyl anion

¹A^'

C_s

269

HCO⁺

Formyl cation

¹Σ

C_∞v

270

HNO

Nitrosyl hydride

¹A^'

C_s

271

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

272

HO₂⁺

Hydroperoxy cation

³A^"

C_s

273

HSO⁺

Sulfur Monoxide, S-protonated

274

SOH

Sulfur Hydroxide

275

SOH⁺

Sulfur Monoxide, protonated

276

H₂CO

Formaldehyde

¹A₁

C_2v

277

H₂CO^-

formaldehyde anion

²A^'

C_s

278

H₂CO^-

formaldehyde anion

279

H₂CO⁺

formaldehyde cation

²B₂

C_2v

280

H₂CS

Thioformaldehyde

¹A₁

C_2v

281

H₂CS^-

thioformaldehyde anion

282

H₂CS^-

thioformaldehyde anion

283

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

284

H₂CSe

Selenoformaldehyde

285

H₂O₂

Hydrogen peroxide

¹A

C₂

286

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

287

H₂OO

water oxide

288

HOSH

hydrogen thioperoxide

289

H₂S₂

Disulfane

¹A

C₂

290

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

291

H₂Se₂

hydrogen diselenide

292

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

293

CH₃O^-

methoxy anion

¹A₁

C_3v

294

NH₂OH

hydroxylamine

¹A^'

C_s

295

NH₂OH⁺

Hydroxylamine cation

296

NH₂SH

Thiohydroxylamine

297

NH₂SH

Thiohydroxylamine

298

NH₃S

sulfidoazane

299

CH₃OH

Methyl alcohol

¹A^'

C_s

300

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

301

CH₃SH

Methanethiol

¹A^'

C_s

302

SiH₃OH

silanol

303

NH₂OH₂⁺

protonated hydroxylamine

304

NH₃OH⁺

N-protonated hydroxylamine

305

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

306

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

307

LiF

lithium fluoride

¹Σ

C_∞v

308

LiCl

lithium chloride

¹Σ

C_∞v

309

NaF⁺

sodium fluoride cation

²Σ

C_∞v

310

CuF

Copper monofluoride

¹Σ

C_∞v

311

LiBr

Lithium Bromide

¹Σ

C_∞v

312

CuCl

Copper monochloride

¹Σ

C_∞v

313

NaBr

Sodium Bromide

¹Σ

C_∞v

314

LiF⁺

lithium fluoride cation

²Π

C_∞v

315

CaF

Calcium monofluoride

²Σ

C_∞v

316

CaCl

calcium monochloride

²Σ

C_∞v

317

CaBr

Calcium monobromide

318

Boron monofluoride

¹Σ

C_∞v

319

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

320

GaF

Gallium monofluoride

¹Σ

C_∞v

321

AlBr

Aluminum monobromide

322

GaCl

Gallium monochloride

¹Σ_G

C_∞v

323

GaBr

Gallium monobromide

324

Fluoromethylidyne

²Π

C_∞v

325

CF^-

carbon monofluoride anion

³Σ

C_∞v

326

SiCl

Clorosilylidyne

²Π

C_∞v

327

CBr

Carbon monobromide

²Π

C_∞v

328

GeF

Germanium monofluoride

²Π

C_∞v

329

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

330

GeCl

Germanium monochloride

²Π

C_∞v

331

GeCl⁺

Germanium monochloride cation

332

SiBr

Silicon monobromide

²Π

C_∞v

333

SiBr⁺

Silicon monobromide cation

334

NCl

nitrogen monochloride

³Σ

C_∞v

335

AsCl

Arsenic monochloride

³Σ

C_∞v

336

PBr

Phosphorus monobromide

337

ClO

Monochlorine monoxide

²Π

C_∞v

338

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

339

Monosulfur monofluoride

²Π

C_∞v

340

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

341

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

342

BrO

Bromine monoxide

²Π

C_∞v

343

BrO⁺

Bromine monoxide cation

344

SBr

Sulfur monobromide radical

345

SBr⁺

Sulfur monobromide cation

346

SeCl

Selenium monochloride

²Π

C_∞v

347

SeBr

Selenium monobromide

348

BrCl

Bromine monochloride

¹Σ

C_∞v

349

F₂

Fluorine diatomic

¹Σ_g

D_∞h

350

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

351

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

352

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

353

ClF⁺

clorine monofluoride cation

²Π

C_∞v

354

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

355

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

356

BrF

Bromine monofluoride

¹Σ

C_∞v

357

Br₂

Bromine diatomic

¹Σ_g

D_∞h

358

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

359

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

360

HCF

Fluoromethylene

¹A^'

C_s

361

HCF

Fluoromethylene

³A^"

C_s

362

HSiF

fluorosilylene

363

HSiCl

Chlorosilylene

364

HSiBr

monobromosilylene

365

HOF

Hypofluorous acid

¹A^'

C_s

366

HOCl

hypochlorous acid

¹A^'

C_s

367

HOCl⁺

hypochlorous acid cation

368

HOBr

Hypobromous acid

¹A^'

C_s

369

F₂H⁺

Fluorine, protonated

¹A^'

C_s

370

ClFH⁺

Chlorine fluoride, F-protonated

371

FClH⁺

Chlorine fluoride, Cl-protonated

372

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

373

CH₂Br

bromomethyl radical

374

CH₂F

fluoromethyl radical

²A

C_s

375

CH₂F⁺

fluoromethyl cation

376

CH₂Cl⁺

chloromethyl cation

377

CH₂Cl

chloromethyl radical

²A^'

C_s

378

CH₂Cl

chloromethyl radical

²B₁

C_2v

379

NH₂Cl

chloramine

¹A^'

C_s

380

CH₃F⁺

methyl fluoride cation

381

CH₃F

Methyl fluoride

¹A₁

C_3v

382

CH₃Cl

Methyl chloride

¹A₁

C_3v

383

CH₃Cl⁺

Methyl chloride cation

384

SiH₃F

monofluorosilane

¹A₁

C_3v

385

SiH₃Cl

chlorosilane

¹A₁

C₁

386

CH₃Br

methyl bromide

¹A₁

C_3v

387

GeH₃F

monofluorogermane

388

GeH₃Cl

monochlorogermane

389

SiH₃Br

bromosilane

¹A₁

C_3v

390

NH₃Cl⁺

protonated monochloroammonia

391

CH₃ClH⁺

methyl chloride, protonated

392

NH₄Cl

Ammonium chloride

393

LiNe⁺

Lithium Neon cation

394

Ar₂

Argon diatomic

¹S_g

D_∞h

395

C₃

carbon trimer

¹Σ_g

D_∞h

396

C₃

carbon trimer

¹A₁

C_2v

397

SiC₂

Silicon dicarbide

398

C₃H₄

cyclopropene

¹A₁

C_2v

399

CH₂CCH₂

allene

¹A₁

D_2d

400

CH₃CCH

propyne

¹A^'

C_3v

401

C₃H₅

Allyl radical

²A₂

C_2v

402

C₃H₆

Cyclopropane

¹A₁^'

D_3h

403

CH₂CHCH₃

Propene

¹A^'

C_s

404

C₃H₇

n-Propyl radical

²A^"

C₁

405

C₃H₇⁺

cyclopropane, protonated

406

CH₃CHCH₃

Isopropyl radical

²A

C₂

407

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

408

C₃H₈

Propane

¹A₁

C_2v

409

Si₃H₈

trisilane

410

LiCN

lithium cyanide

¹Σ

C*V LiCN

411

KCN

Potassium cyanide

¹Σ

C_∞v

412

KCN

Potassium cyanide

¹Σ

C_∞v

413

KCN

Potassium cyanide

¹A^'

C_s

414

ZnCN

Zinc monocyanide

²Σ

C_∞v

415

ZnNC

Zinc isocyanide

²Σ

C_∞v

416

AlCN

Aluminum monocyanide

417

AlNC

Aluminum isocyanide

418

CNN

Diazocarbene

419

N₃

azide radical

²Π_g

D_∞h

420

N₃⁺

azide cation

³Σ

C_∞v

421

HN₃

hydrogen azide

¹A^'

C_s

422

HN₃⁺

Hydrazoic acid cation

423

HNCNH

diiminomethane

¹A

C₂

424

HNNNH⁺

1,2-Triazadienium

425

NH₂NN⁺

hydrazoic acid, protonated

426

CH₃CN

Acetonitrile

¹A₁

C_3v

427

CH₃CN^-

acetonitrile anion

²E

C_3v

428

CH₃CN^-

acetonitrile anion

²A^'

C_s

429

CHNCH₂

2H-Azirine

430

CHNHCH

1H-Azirine

431

H₂CCNH

Ethenimine

432

H₂CNCH

methyleneaminomethylene

433

HCCNH₂

Ethynamine

434

HCNCH₂⁺

2H-Azirine cation

435

NH₂CNH⁺

cyanamide, cn protonated

436

NH₃CN⁺

cyanamide, amine protonated

437

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

438

CH₃CH₂NH₂

Ethylamine

439

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

440

Li₂O

dilithium oxide

¹Σ_g

D_∞h

441

Na₂O

disodium monoxide

¹Σ_g

Linear

442

Na₂O

disodium monoxide

¹A₁

C_2v

443

Na₂S

Sodium sulfide

444

Na₂S

Sodium sulfide

445

LiO₂

Lithium dioxide

446

NaO₂

Sodium superoxide

447

NCO

isocyanato radical

²Π

C_∞v

448

N₂O

Nitrous oxide

¹Σ

C_∞v

449

CO₂

Carbon dioxide

¹Σ_g

D_∞h

450

OCS

Carbonyl sulfide

¹Σ

C_∞v

451

CS₂

Carbon disulfide

¹Σ_g

D_∞h

452

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

453

OCSe

Carbonyl selenide

¹Σ

C_∞v

454

SCSe

Carbon sulfide selenide

455

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

456

NSO

sulfinyl amidogen

457

SNO

Nitrogen oxide sulfide

458

O₃

Ozone

¹A₁

C_s

459

SO₂

Sulfur dioxide

¹A₁

C_2v

460

SSO

Disulfur monoxide

¹A^'

C_s

461

S₃

Sulfur trimer

¹A₁

C_2v

462

S₃

Sulfur trimer

463

SeO₂

Selenium dioxide

¹A₁

C_2v

464

HCCO

ketenyl radical

²Π

C_∞v

465

HCCO

ketenyl radical

²A^"

C_s

466

HCNO

fulminic acid

¹Σ

C_∞v

467

HNCS

Isothiocyanic acid

468

HSCN

thiocyanic acid

¹A^'

C_s

469

HOCO

Hydrocarboxyl radical

¹A^'

cis

470

HOCO

Hydrocarboxyl radical

¹A^'

trans

471

O₃H⁺

protonated ozone

¹A^'

C_s

472

O₃H⁺

protonated ozone

473

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

474

C₂H₂O

Oxirene

¹A₁

C_2v

475

CH₂CO

Ketene

¹A₁

C_2v

476

CH₂CS

Thioketene

477

Be(OH)₂

Beryllium hydroxide

478

Be(OH)₂

Beryllium hydroxide

479

H₂COO

Dioxymethyl radical

²A^'

C_s

480

H₂COO⁺

dioxymethyl cation

²A^'

C_s

481

HCOOH

Formic acid

¹A^'

C_s

482

HCOOH

Formic acid

483

BH₃CO

Borane carbonyl

¹A₁

C_3v

484

CH₂COH⁺

ketene, protonated

485

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

486

CHSNH₂

thioformamide

487

NHCHSH

Methanimidothioic acid

488

C₂H₄O

Ethylene oxide

¹A₁

C_2v

489

C₂H₄O⁺

ethylene oxide cation

490

CH₃CHO

Acetaldehyde

¹A^'

C_s

491

CH₃CHO⁺

acetaldehyde cation

492

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

493

C₂H₄S

Thiirane

¹A₁

C_2v

494

CH₂CHSH

Ethenethiol

495

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

496

NH₂CHOH⁺

Formamide, O-protonated

497

CH₃SSH

Hydrogen methyl disulfide

498

HSCH₂SH

Methanedithiol

499

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

500

NH₂CH₂OH

aminomethanol

501

CH₃CH₂SH

ethanethiol

¹A^'

C_s

502

CH₃CH₂SH

ethanethiol

¹A

C₁

503

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

504

CH₃SCH₃⁺

dimethyl sulfide cation

505

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

506

CNF

iso cyanogen fluoride

¹Σ

C_∞v

507

BrCN

Cyanogen bromide

¹Σ

C_∞v

508

FBO

Boron monofluoride monoxide

509

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

510

BeBr₂

Beryllium bromide

511

CaBr₂

Calcium dibromide

512

CaF₂

Calcium difluoride

¹Σ_g

C_2v

513

BF₂

Boron difluoride radical

²A₁

C_2v

514

FNO

Nitrosyl fluoride

¹A^'

C_s

515

ClNO

Nitrosyl chloride

¹A^'

C_s

516

FNS

Thionitrosyl fluoride

¹A^'

C_s

517

FSN

Thiazyl fluoride

¹A^'

C_s

518

OPCl

Phosphorus oxychloride

519

CF₂

Difluoromethylene

¹A₁

D_∞h

520

CFCl

chlorofluoromethylene

¹A^'

C_s

521

SiF₂

Silicon difluoride

¹A₁

C_2v

522

GeCl₂

Germanium dichloride

¹A₁

C_2v

523

CBr₂

dibromomethylene

¹A₁

C_2v

524

CBr₂

dibromomethylene

³B₁

C_2v

525

FOO⁺

Fluorine dioxide cation

526

OClO

Chlorine dioxide

²B₁

D_∞h

527

OClO^-

Chlorine dioxide anion

¹A^'

C_s

528

ClSO

Sulfur chloride oxide

²A^"

C_s

529

BrOO

Bromine dioxide

530

PF₂

Phosphorus difluoride

531

PF₂⁺

Phosphorus difluoride cation

532

FClO

chlorosyl fluoride

¹A^'

C_s

533

ClOF

Chlorine hypofluorite

¹A^'

C_s

534

SF₂

sulfur difluoride

¹A₁

C_2v

535

SeF₂

Selenium difluoride

536

SeCl₂

Selenium Dichloride

537

SBr₂

Sulfur dibromide

538

SeBr₂

Selenium dibromide

539

Br₃^-

tribromide anion

540

SFCl

Sulfur chloride fluoride

541

HCCF

Fluoroacetylene

¹Σ

C_∞v

542

HCCBr

bromoacetylene

¹Σ

C_∞v

543

CHF₂

difluoromethyl radical

²A

C_s

544

CHF₂⁺

difluoromethyl cation

545

CHFCl

Chlorofluoromethyl radical

546

CHFCl⁺

Chlorofluoromethyl cation

547

CHCl₂⁺

dichloromethyl cation

548

CHBr₂

dibromomethyl radical

549

NHF₂

difluoramine

550

NHCl₂

dichloroamine

551

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

552

SiH₂F₂

difluorosilane

553

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

554

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

555

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

556

CH₂Br₂

dibromomethane

¹A₁

C_2v

557

CH₃MgBr

Methyl Magnesium Bromide

558

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

559

CH₂FOH

fluoromethanol

560

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

561

CHClCH₃

1-chloroethyl radical

²A

C₁

562

C₂H₅Br

Ethyl bromide

¹A^'

C_s

563

C₄

Carbon tetramer

³Σ_g

D_∞h

564

C₄

Carbon tetramer

565

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

566

C₄H₄

Tetrahedrane

567

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

568

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

569

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

570

As₄

Arsenic tetramer

¹A₁

T_d

571

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

572

H₂CNCN

cyanamide, methylene

573

HNCCNH

Ethenediimine

574

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

575

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

576

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

577

C₂H₅CN

ethyl cyanide

¹A^'

C_s

578

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

579

H₂NCHCHNH₂

diaminoethylene

580

CH₇N₃

triaminomethane

581

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

582

N(SiH₃)₃

trisilylamine

583

(CH₃)₃NH⁺

protonated trimethyl amine

584

Na₂O₂

disodium dioxide

585

K₂O₂

dipotassium dioxide

586

ONNO

NO dimer

¹A_g

trans C2H

587

ONNO

NO dimer

¹A₁

cis C2V

588

S₂N₂

Disulfur dinitride

¹A_G

D_2h

589

CS₃^--

Carbonotrithioate

590

SO₃

Sulfur trioxide

¹A₁^'

D_3h

591

SO₃^--

Sulfate dianion

592

S₄

Sulfur tetramer

593

S₄

Sulfur tetramer

594

S₄

Sulfur tetramer

595

HNO₃

Nitric acid

¹A^'

C_s

596

C₃H₂O

Propadienal

597

C₃H₂O

Propadienal

598

C₂H₂O₂

Ethanedial

¹A_g

C_2h

599

CH₃NCO

methylisocyante

600

HOCH₂CN

cyanomethanol

601

CH₃NO₂

Methane, nitro-

¹A^'

C_s

602

H₃AlO₃

Aluminum hydroxide

603

CH₂CHCHO

Acrolein

¹A^'

C_s

604

CH₂CHCHO

Acrolein

605

CH₂C(OH)NH₂

1-amino vinyl alchohol

606

CH₃C(OH)=NH

Ethaninidic acid

607

CH₃CSNH₂

Ethanethioamide

608

C₃H₅OH

Cyclopropanol

¹A

C₁

609

C₃H₆O

Acetone enol

¹A^'

C_s

610

CH₃CH₂CHO

Propanal

¹A^'

C_s

611

C₃H₇OH

1-Propanol

612

Li₂F₂

Lithium fluoride dimer

613

FNO₂

Nitryl fluoride

¹A₁

C_2v

614

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

615

CF₂O

Carbonic difluoride

¹A₁

C_2v

616

CF₂O⁺

Carbonic difluoride cation

617

BF₃

Borane, trifluoro-

¹A^'

D_3h

618

BF₃⁺

boron trifluoride cation

619

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

620

BClF₂

Chlorodifluoroborane

621

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

622

BCl₃⁺

Boron Trichloride cation

623

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

624

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

625

CF₂Cl

difluorochloromethyl radical

626

CFCl₂

dichlorofluoromethyl radical

627

CBr₃

tribromomethyl radical

628

ClO₂F

Chloryl fluoride

¹A^'

C_s

629

SSCl₂

Thiothionyl chloride

630

NF₃

Nitrogen trifluoride

¹A₁

C_3v

631

NCl₃

nitrogen trichloride

¹A₁

C_3v

632

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

633

HClO₃

Chloric Acid

¹A^'

C_s

634

HClO₃

Chloric Acid

¹A

C₁

635

CHF₃

Methane, trifluoro-

¹A₁

C_3v

636

SiHF₃

trifluorosilane

637

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

638

CHFClBr

fluorochlorobromomethane

¹A

C₁

639

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

640

CHBr₂F

dibromofluoromethane

641

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

642

AsF₃H⁺

Arsenic trifluoride, protonated

643

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

644

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

645

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

646

CHBrCHBr

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

647

CHBrCHBr

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

648

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

649

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

650

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

651

CH₂BrCH₂Cl

1-bromo-2-chloroethane

652

CH₂BrCH₂Cl

1-bromo-2-chloroethane

653

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

654

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

655

CH₂CHCH₂F

Allyl Fluoride

656

CH₂CHCH₂F

Allyl Fluoride

657

CH₃CHCHF

trans-1-Fluoro-1-propene

658

CH₂FCH₂OH

2-fluoroethanol

659

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

660

CH₂FCH₂CH₃

1-Fluoropropane

661

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

662

B₅H₉

pentaborane9

663

C₅H₄

pentatetraene

664

C₅H₆

Propellane

¹A₁

D_3h

665

C₅H₈

Bicyclo[1.1.1]pentane

666

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

667

C₄H₅N

Pyrrole

¹A₁

C_2v

668

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

669

B₂O₃

diboron trioxide

670

B₂O₃

diboron trioxide

671

CaCO₃

Calcium Carbonate

¹A₁

C_2v

672

CHOOCHO

diformyl ether

673

C₃H₃NS

Thiazole

674

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

675

C₄H₄Se

selenophene

676

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

677

CH₂CHSCHCH₂

Divinyl sulfide

678

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

679

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

680

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

681

C₄H₁₀O

Methyl propyl ether

¹A

C₁

682

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

683

C₄H₉SH

1-Butanethiol

684

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

685

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

686

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

687

CBrCl₂F

bromodichlorofluoromethane

688

CBr₂ClF

dibromochlorofluoromethane

689

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

690

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

691

CBr₄

Carbon tetrabromide

¹A₁

T_d

692

SiBr₄

Silicon tetrabromide

¹A₁

T_d

693

GeBr₄

Germanium tetrabromide

694

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

695

SeF₄

Selenium tetrafluoride

696

SCl₄

Sulfur tetrachloride

697

CH₂ClCCCl

1,3-dichloropropyne

698

CHCl₂CCH

3,3-dichloropropyne

699

CHCl₂CHO

dichloroacetaldehyde

700

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

701

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

702

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

703

CH₂FCH₂CH₂F

1,3-difluoropropane

704

C₂H₂N₂O

Furazan

705

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

706

C₆H₆

Prismane

707

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

708

C₆H₆

Benzvalene

¹A₁

C_2v

709

C₆H₆

Dewar Benzene

710

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

711

N₃P₃

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

712

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

713

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

714

C₃H₂O₃

vinylene carbonate

715

C₅H₆O

2H-Pyran

716

C₅H₆O

Pentadienal

717

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

718

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

719

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

720

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

721

C₄F₂

difluorobutadiyne

722

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

723

C₂ClF₃

Ethene, chlorotrifluoro-

724

C₂Br₄

tetrabromoethene

725

SiF₅^-

silicon pentafluoride anion

726

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

727

CHCl₂CHCl₂

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

728

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

729

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

730

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

731

CH(CN)₃

tricyanomethane

732

HN=C=C(CN)₂

Dicyanoketenimine

733

C₇H₁₀

Norbornene

734

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

735

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

736

S₄N₄

Tetrasulfur tetranitride

737

C₆H₅CHO

benzaldehyde

¹A^'

C_s

738

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

739

C₆H₄Cl₂

1,4-dichlorobenzene

740

C₆H₅NO

nitrosobenzene

¹A^'

C_s

741

C₃F₆

hexafluoropropene

742

C₈H₁₈O

1-Octanol

743

C₁₀H₁₀

bullvalene

744

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

745

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	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH	sodium hydride	nah
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	beryllium monohydride	beh
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH⁺	Calcium monohydride cation	cah+
35	TiH	Titanium monohydride	tih
36	ZnH	Zinc monohydride	znh
37	BeH₂	beryllium dihydride	beh2
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	Sc	Scandium atom	sc
42	Sc⁺	Scandium cation	sc+
43	BH	Boron monohydride	bh
44	BH^-	boron monohydride anion	bh-
45	BH⁺	boron monohydride cation	bh+
46	AlH	aluminum monohydride	alh
47	AlH^-	aluminum monohydride anion	alh-
48	AlH⁺	aluminum monohydride cation	alh+
49	ScH	Scandium monohydride	sch
50	ScH⁺	Scandium monohydride cation	sch+
51	BH₂	boron dihydride	bh2
52	BH₂^-	boron dihydride anion	bh2-
53	BH₂⁺	Boron dihydride cation	bh2+
54	AlH₂	aluminum dihydride	alh2
55	AlH₂^-	aluminum dihydride anion	alh2-
56	AlH₂⁺	aluminum dihydride cation	alh2+
57	BH₃	boron trihydride	bh3
58	BH₃^-	boron trihydride anion	bh3-
59	AlH₃	aluminum trihydride	alh3
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	ScH₃	Scandium trihydride	sch3
62	GaH₃	Gallium trihydride	gah3
63	BH₄	borohydride	bh4
64	AlH₄^-	Aluminum tetrahydride anion	alh4-
65	C^-	Carbon atom anion	c-
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	Sn	Tin atom	sn
70	Sn⁺	Tin cation	sn+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH⁺	silicon monohydride cation	sih+
75	GeH⁺	Germaniun monohyrdide cation	geh+
76	CH₂	Methylene	ch2
77	CH₂⁺	methylene cation	ch2+
78	SiH₂	silicon dihydride	sih2
79	SiH₂^-	silicon dihydride anion	sih2-
80	SiH₂⁺	silicon dihydride cation	sih2+
81	GeH₂^-	germylene anion	geh2-
82	CH₃	Methyl radical	ch3
83	CH₃^-	methyl anion	ch3-
84	CH₃⁺	methyl cation	ch3+
85	SiH₃^-	Silyl anion	sih3-
86	CD₄	methane-d4	cd4
87	CH₂D₂	methane-d2	ch2d2
88	CH₃D	methane-d	ch3d
89	CH₄^-	Methane anion	ch4-
90	CH₄⁺	Methane cation	ch4+
91	CHD₃	methane-d3	chd3
92	SiH₄	Silane	sih4
93	SiH₄⁺	Silane cation	sih4+
94	SnH₄	Stannane	snh4
95	N^-	Nitrogen atom anion	n-
96	P^-	Phosphorus atom anion	p-
97	P⁺	Phosphorus atom cation	p+
98	V	Vanadium atom	v
99	Sb	Antimony atom	sb
100	NH	Imidogen	nh
101	NH^-	Imidogen anion	nh-
102	NH⁺	imidogen cation	nh+
103	PH^-	phosphorus monohydride anion	ph-
104	PH⁺	phosphorus monohydride cation	ph+
105	AsH⁺	Arsenic monohydride cation	ash+
106	SbH	Antimony monohydride	sbh
107	ND₂	Amidogen-d2	nd2
108	NH₂^-	amino anion	nh2-
109	PH₂	Phosphino radical	ph2
110	PH₂^-	Phosphino anion	ph2-
111	PH₂⁺	Phosphino cation	ph2+
112	AsH₂	Arsenic dihydride	ash2
113	AsH₂⁺	Arsenic dihydride cation	ash2+
114	ND₃	Ammonia-d3	nd3
115	NH₃^-	Ammonia anion	nh3-
116	NH₃⁺	ammonia cation	nh3+
117	SbH₃	Stibine	sbh3
118	NH₄⁺	ammonium cation	nh4+
119	PH₄⁺	phosphonium cation	ph4+
120	O^-	Oxygen atom anion	o-
121	S^-	Sulfur atom anion	s-
122	S⁺	Sulfur atom cation	s+
123	Cr	Chromium atom	cr
124	Te	Tellurium atom	te
125	Te⁺	Tellurium atom cation	te+
126	DO	Hydroxyl-d	od
127	OH^-	hydroxide anion	oh-
128	DS	Mercapto-d	ds
129	HS	Mercapto radical	hs
130	TeH	Telluryl radical	teh
131	D₂O	Deuterium oxide	d2o
132	D₂S	Hydrogen sulfide-d2	d2s
133	H₂S	Hydrogen sulfide	h2s
134	H₂S^-	Hydrogen sulfide anion	h2s-
135	H₂Te	Hydrogen Telluride	h2te
136	Mn	Manganese atom	mn
137	I	Iodine atom	iodine
138	I^-	Iodine atom anion	iodine-
139	I⁺	Iodine atom cation	iodine+
140	DF	Hydrofluoric acid-d	df
141	DCl	Hydrochloric acid-d	dcl
142	HI	Hydrogen iodide	hi
143	HI⁺	Hydrogen iodide cation	hi+
144	H₂F⁺	dihydrogen fluoride cation	h2f+
145	H₂I⁺	Iodonium	h2i+
146	Ne^-	Neon atom anion	ne-
147	Ar^-	Argon atom anion	ar-
148	Ar⁺	Argon atom cation	ar+
149	Fe	Iron atom	fe
150	Xe	Xenon atom	xe
151	NeH	neon hydrogen	neh
152	NeH⁺	neon hydrogen cation	neh+
153	XeH⁺	Xenon, protonated	xeh+
154	H₂Ar	H2 Ar dimer	h2ar
155	Co	Cobalt atom	cobalt
156	Ni	Nickel atom	ni
157	Li₂	Lithium diatomic	li2
158	Li₂^-	lithium diatomic anion	li2-
159	Li₂⁺	lithium diatomic cation	li2+
160	NaLi^-	lithium sodium anion	lina-
161	NaLi⁺	lithium sodium cation	lina+
162	LiK	Lithium Potassium	lik
163	NaK	Sodium Potassium	nak
164	NaK⁺	Sodium Potassium diatomic cation	nak+
165	K₂	Potassium diatomic	k2
166	Cu₂	Copper diatomic	cu2
167	LiBe	Lithium Beryllium	libe
168	LiMg	Lithium magnesium	limg
169	NaBe	Sodium Beryllium	nabe
170	NaMg	Sodium Magnesium	namg
171	Be₂	Beryllium diatomic	be2
172	Be₂^-	Beryllium diatomic anion	be2-
173	Be₂⁺	Beryllium diatomic cation	be2+
174	BeMg	Beryllium Magnesium	bemg
175	Mg₂	Magnesium diatomic	mg2
176	Mg₂^-	magnesium diatomic anion	mg2-
177	Mg₂⁺	magnesium diatomic cation	mg2+
178	Ca₂	Calcium diatomic	ca2
179	LiB	Lithium boride	lib
180	BeB	Beryllium monoboride	beb
181	B₂	Boron diatomic	b2
182	B₂^-	Boron diatomic anion	b2-
183	B₂⁺	Boron diatomic cation	b2+
184	BAl	Boron Aluminum	bal
185	Al₂	Aluminum diatomic	al2
186	Al₂^-	aluminum diatomic anion	al2-
187	Al₂⁺	aluminum diatomic cation	al2+
188	BGa	Boron Gallium	bga
189	AlGa	Aluminum Gallium	alga
190	Ga₂	Gallium diatomic	ga2
191	LiBH₄	Lithium borohydride	libh4
192	HBHHBH	Diborane(4) C2V	hbhhbh
193	Al₂H₆	dialane	al2h6
194	Ga₂H₆	digallane	ga2h6
195	LiC	Lithium Carbide	lic
196	BeC	Beryllium Carbide	bec
197	BC	boron monocarbide	bc
198	BC^-	boron monocarbide anion	bc-
199	BC⁺	boron monocarbide cation	bc+
200	AlC	Aluminum carbide	alc
201	C₂	Carbon diatomic	c2
202	C₂^-	carbon diatomic anion	c2-
203	C₂⁺	carbon diatomic cation	c2+
204	SiC	silicon monocarbide	sic
205	SiC^-	silicon monocarbide anion	sic-
206	SiC⁺	silicon monocarbide cation	sic+
207	Si₂	Silicon diatomic	si2
208	Si₂^-	silcon diatomic anion	si2-
209	Si₂⁺	silcon diatomic cation	si2+
210	Ge₂	Germanium diatomic	ge2
211	C₂H⁺	Ethynyl cation	c2h+
212	ZnCH₂	Zinc methylene	znch2
213	CCH₂	vinylidene	vinylidene
214	ZnCH₃	Zinc monomethyl	znch3
215	CH₂BH	methyleneborane	ch2bh
216	C₂H₃^-	vinyl anion	c2h3-
217	C₂H₄^-	Ethylene anion	c2h4-
218	CH₃CH	methylmethylene	ch3ch
219	CH₂SiH₂	silaethylene	ch2sih2
220	CH₃BH₂	methylborane	ch3bh2
221	C₂H₅^-	Ethyl anion	c2h5-
222	C₂H₅⁺	Ethyl cation	c2h5+
223	C₂H₆⁺	ethane cation	c2h6+
224	CH₃SiH₃	methyl silane	ch3sih3
225	GeH₃CH₃	methyl germane	geh3ch3
226	C₂H₇⁺	Ethane, protonated	c2h7+
227	LiN⁺	Lithium Nitride cation	lin+
228	BeN	Beryllium mononitride	ben
229	BeN^-	Beryllium mononitride anion	ben-
230	BeN⁺	Beryllium mononitride cation	ben+
231	BN^-	boron nitride anion	bn-
232	AlN^-	aluminum mononitride anion	aln-
233	AlN⁺	aluminum mononitride cation	aln+
234	BP	Boron monophosphide	bp
235	AlP	Aluminum monophosphide	alp
236	GaN	Gallium mononitride	gan
237	GaP	Gallium monophosphide	gap
238	BN⁺	boron nitride cation	bn+
239	CN^-	cyanide anion	cn-
240	CN⁺	Cyano cation	cn+
241	CP	Carbon monophosphide	cp
242	CP^-	carbon monophosphide anion	cp-
243	CP⁺	carbon monophosphide cation	cp+
244	SiN	Silicon nitride	sin
245	SiN^-	silicon mononitride anion	sin-
246	SiN⁺	silicon mononitride cation	sin+
247	SiP^-	Silicon monophosphide anion	sip-
248	SiP⁺	Silicon monophosphide cation	sip+
249	TiN	Titanium mononitride	tin
250	N₂⁺	diatomic nitrogen cation	n2+
251	PN^-	phosphorus nitride anion	pn-
252	PN⁺	phosphorus nitride cation	pn+
253	P₂	Phosphorus diatomic	p2
254	P₂^-	phosphorus diatomic anion	p2-
255	P₂⁺	phosphorus diatomic cation	p2+
256	AsN	Arsenic mononitride	asn
257	AsP	Arsenic monophosphide	asp
258	SbN	Antimony nitride	sbn
259	As₂	Arsenic diatomic	as2
260	HNB	hydrogen nitrogen boron	hnb
261	HNC	hydrogen isocyanide	hnc
262	HCN^-	Hydrogen cyanide anion	hcn-
263	HCP	Phosphaethyne	hcp
264	NNH	Dinitrogen monohydride	nnh
265	HPO	Hydrogen phosphorus oxide	hpo
266	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
267	CNH₂	Aminomethylidyne radical	cnh2
268	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
269	H₂CN	Dihydrogen cyanide radical	h2cn
270	H₂CN⁺	hydrocyanonium cation	h2cn+
271	HCNH	methyleneazane	hcnh
272	HCNH⁺	N-protonated HCN	hcnh+
273	N₂H₂	(Z)-Diazene	n2h2z
274	CH₂PH	Phosphaethene	ch3p
275	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
276	N₂H₄⁺	hydrazine cation	n2h4+
277	P₂H₄	Diphosphine	p2h4
278	CH₃NH₂⁺	methyl amine cation	ch3nh2+
279	CH₃PH₂	Methyl phosphine	ch3ph2
280	BH₃NH₃	borane ammonia	bh3nh3
281	CH₃NH₃⁺	protonated methylamine	ch3nh3+
282	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
283	NH₃NH₃	Ammonia Dimer	nh3nh3
284	LiO	lithium oxide	lio
285	LiO^-	lithium oxide anion	lio-
286	LiO⁺	lithium oxide cation	lio+
287	LiS	Lithium monosulfide	lis
288	LiS⁺	Lithium sulfide cation	lis+
289	NaO	sodium monoxide	nao
290	NaO^-	sodium oxide anion	nao-
291	NaO⁺	sodium oxide cation	nao+
292	KO	Potassium monoxide	ko
293	KO⁺	Potassium monoxide cation	ko+
294	NaS	Sodium sulfide	nas
295	BeO	beryllium oxide	beo
296	BeO^-	Beryllium monoxide anion	beo-
297	BeO⁺	Beryllium monoxide cation	beo+
298	BeS	beryllium sulfide	bes
299	MgO	magnesium oxide	mgo
300	MgO^-	magnesium oxide anion	mgo-
301	MgO⁺	magnesium oxide cation	mgo+
302	MgS	magnesium sulfide	mgs
303	MgS^-	magnesium sulfide anion	mgs-
304	MgS⁺	magnesium sulfide cation	mgs+
305	ZnS	Zinc sulfide	zns
306	BeS^-	Beryllium monosulfide anion	bes-
307	BeS⁺	Beryllium monosulfide cation	bes+
308	AlO	Aluminum monoxide	alo
309	AlO^-	Aluminum monoxide anion	alo-
310	AlO⁺	aluminum monoxide cation	alo+
311	BS	boron sulfide	bs
312	BS^-	boron monosulfide anion	bs-
313	BS⁺	boron monosulfide cation	bs+
314	AlS	Aluminum sulfide	als
315	AlS^-	aluminum monosulfide anion	als-
316	AlS⁺	aluminum monosulfide cation	als+
317	ScO	Scandium monoxide	sco
318	BO⁺	boron monoxide cation	bo+
319	CS	carbon monosulfide	cs
320	CS^-	carbon monosulfide anion	cs-
321	CS⁺	carbon monosulfide cation	cs+
322	SiO^-	silicon monoxide anion	sio-
323	SiO⁺	silicon monoxide cation	sio+
324	SiS^-	silicon monosulfide anion	sis-
325	SiS⁺	silicon monosulfide cation	sis+
326	TiO	Titanium monoxide	tio
327	CSe^-	Carbon monoselenide anion	cse-
328	CSe⁺	Carbon monoselenide cation	cse+
329	GeO⁺	Germanium monoxide cation	geo+
330	GeS	Germanium monosulfide	ges
331	NS	Mononitrogen monosulfide	ns
332	NS^-	nitrogen sulfide anion	ns-
333	NS⁺	nitrogen sulfide cation	ns+
334	PO^-	phosphorus monoxide anion	po-
335	PO⁺	phosphorus monoxide cation	po+
336	PS^-	phosphorus monosulfide anion	ps-
337	PS⁺	phosphorus monosulfide cation	ps+
338	VO	Vanadium monoxide	vo
339	AsO	Arsenic monoxide	aso
340	O₂⁺	diatomic oxygen cation	o2+
341	SO^-	sulfur monoxide anion	so-
342	S₂^-	sulfur diatomic anion	s2-
343	S₂⁺	sulfur diatomic cation	s2+
344	SeO^-	selenium monoxide anion	seo-
345	SeO⁺	selenium monoxide cation	seo+
346	SeS	Selenium monosulfide	ses
347	SeS^-	selenium monosulfide anion	ses-
348	SeS⁺	selenium monosulfide cation	ses+
349	TeO	Tellurium monoxide	teo
350	Se₂^-	selenium diatomic anion	se2-
351	Se₂⁺	selenium diatomic cation	se2+
352	Te₂	Tellurium diatomic	te2
353	NaOH	sodium hydroxide	naoh
354	MgOH	magnesium hydroxide	mgoh
355	COH⁺	Carbon Monoxide, protonated	coh+
356	HCS	Thioformyl radical	hcs
357	HCS^-	Thioformyl anion	hcs-
358	HCS⁺	Thioformyl cation	hcs+
359	HNO^-	Nitrosyl hydride anion	hno-
360	NOH	Hydroxyimidogen	noh
361	NOH⁺	O-protonated nitric oxide	noh+
362	HNS	Sulfur imide	hns
363	HNS^-	Sulfur imide anion	hns-
364	HO₂	Hydroperoxy radical	ho2
365	HO₂^-	Hydroperoxy anion	ho2-
366	HS₂	Thiosulfeno radical	hs2
367	HOCH	hydroxycarbene	hoch
368	H₂NO	nitroxide	h2no
369	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
370	CH₂OH	Hydroxymethyl radical	ch2oh
371	CH₃O	Methoxy radical	ch3o
372	CH₃O⁺	Methoxy cation	ch3o+
373	CH₃S	thiomethoxy	ch3s
374	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
375	NH₃O	Ammonia Oxide	nh3o
376	H₂POH	Phosphinous acid	h2poh
377	H₃PO	Phosphine oxide	h3po
378	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
379	CH₃OH^-	Methyl alcohol anion	ch3oh-
380	CH₃SH⁺	Methanethiol cation	ch3sh+
381	CH₃SeH	Methane selenol	ch3seh
382	H₂OH₂O	water dimer	h2oh2o
383	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
384	H₂ONH₃	Water Ammonia Dimer	h2onh3
385	LiCl^-	lithium chloride anion	licl-
386	LiCl⁺	lithium chloride cation	licl+
387	NaF	sodium fluoride	naf
388	NaF^-	sodium fluoride anion	naf-
389	KF	Potassium Fluoride	kf
390	NaCl	Sodium Chloride	nacl
391	NaCl^-	sodium chloride anion	nacl-
392	NaCl⁺	sodium chloride cation	nacl+
393	KCl	Potassium Chloride	kcl
394	LiBr^-	lithium bromide anion	libr-
395	LiBr⁺	lithium bromide cation	libr+
396	NaBr^-	sodium bromide anion	nabr-
397	NaBr⁺	sodium bromide cation	nabr+
398	KBr	Potassium Bromide	kbr
399	LiI	Lithium Iodide	lii
400	NaI	Sodium Iodide	nai
401	KI	Potassium Iodide	ki
402	LiF^-	lithium fluoride anion	lif-
403	BeF	Beryllium monofluoride	bef
404	BeF^-	Beryllium monofluoride anion	bef-
405	BeF⁺	Beryllium monofluoride cation	bef+
406	BeCl	beryllium monochloride	becl
407	MgF	Magnesium monofluoride	mgf
408	MgF^-	magnesium fluoride anion	mgf-
409	MgF⁺	magnesium fluoride cation	mgf+
410	MgCl	magnesium monochloride	mgcl
411	MgCl^-	magnesium monochloride anion	mgcl-
412	MgCl⁺	magnesium monochloride cation	mgcl+
413	TiCl	Titanium Monochloride	ticl
414	ZnF	Zinc monofluoride	znf
415	ZnF^-	Zinc monofluoride anion	znf-
416	ZnF⁺	Zinc monofluoride cation	znf+
417	ZnCl	Zinc monochloride	zncl
418	BeCl^-	beryllium monochloride anion	becl-
419	BeCl⁺	beryllium monochloride cation	becl+
420	BF^-	Boron monofluoride anion	bf-
421	BF⁺	Boron monofluoride cation	bf+
422	AlF^-	Aluminum monofluoride anion	alf-
423	AlF⁺	Aluminum monofluoride cation	alf+
424	BCl	boron monochloride	bcl
425	BCl^-	boron monochloride anion	bcl-
426	BCl⁺	boron monochloride cation	bcl+
427	AlCl	Aluminum monochloride	alcl
428	AlCl^-	aluminum monochloride anion	alcl-
429	AlCl⁺	aluminum monochloride cation	alcl+
430	ScF	Scandium monofluoride	scf
431	BBr	Boron monobromide	bbr
432	GaF⁺	Gallium monofluoride cation	gaf+
433	GaCl⁺	Gallium monochloride cation	gacl+
434	AlI	Aluminum monoiodide	ali
435	CF⁺	carbon monofluoride cation	cf+
436	CCl	carbon monochloride	ccl
437	CCl^-	carbon monochloride anion	ccl-
438	CCl⁺	carbon monochloride cation	ccl+
439	SiF	silicon monofluoride	sif
440	SiF^-	silicon monofluoride anion	sif-
441	SiF⁺	silicon monofluoride cation	sif+
442	SiCl^-	silicon monochloride anion	sicl-
443	SiCl⁺	silicon monochloride cation	sicl+
444	NF	nitrogen fluoride	nf
445	NF^-	nitrogen monofluorine anion	nf-
446	NF⁺	nitrogen monofluoirde cation	nf+
447	NCl^-	nitrogen monochloride anion	ncl-
448	NCl⁺	nitrogen monochloride cation	ncl+
449	PF	phosphorus monofluoride	pf
450	PF^-	phosphorus monofluoride anion	pf-
451	PF⁺	phosphorus monofluoride cation	pf+
452	PCl	phosphorus chloride	pcl
453	PCl^-	phosphorus monochloride anion	pcl-
454	PCl⁺	phosphorus monochloride cation	pcl+
455	AsF	Arsenic monofluoride	asf
456	NBr	nitrogen monobromide	nbr
457	SbF	Antimony monofluoride	sbf
458	SbCl	Antimony monochloride	sbcl
459	FO	Oxygen monofluoride	fo
460	FO^-	flourine oxide anion	fo-
461	FO⁺	fluorine monoxide cation	fo+
462	ClO^-	chlorine monoxide anion	clo-
463	SF^-	sulfur monofluoride anion	sf-
464	SCl	sulfur monochloride	scl
465	SCl^-	sulfur monochloride anion	scl-
466	BrO^-	Bromine monoxide anion	bro-
467	SeF	Selenium monofluoride	sef
468	IO	Iodine monoxide	io
469	ClF^-	clorine monofluoride anion	clf-
470	Cl₂^-	chlorine diatomic anion	cl2-
471	BrF^-	bromine fluoride anion	brf-
472	BrF⁺	bromine fluoride cation	brf+
473	BrCl^-	bromine chloride anion	brcl-
474	BrCl⁺	bromine chloride cation	brcl+
475	IF	Iodine monofluoride	if
476	ICl	Iodine monochloride	icl
477	IBr	Iodine monobromide	ibr
478	I₂	Iodine diatomic	i2
479	I₂⁺	Iodine diatomic cation	i2+
480	HCCl	Chloromethylene	hccl
481	CHBr	bromomethylene	chbr
482	DOCl	Hypochlorous acid-d	docl
483	HOBr⁺	Hypobromous acid cation	hobr+
484	HOI	Hypoiodous acid	hoi
485	FHF	Hydrogen difluoride	fhf
486	FHF^-	Hydrogen difluoride anion	fhf-
487	NH₂F	monofluoroamine	nh2f
488	H₂F₂	Hydrogen fluoride dimer	h2f2
489	CD₃F	methylfluoride-d3	cd3f
490	CD₃Cl	methyl chloride d3	cd3cl
491	CH₃I	methyl iodide	ch3i
492	SiH₃I	Silyl Iodide	sih3i
493	Ne₂	Neon diatomic	ne2
494	Ne₂⁺	Neon diatomic cation	ne2+
495	Ar₂⁺	Argon diatomic cation	ar2+
496	Li₃	Lithium trimer	li3
497	Li₃⁺	Lithium trimer cation	li3+
498	C₃⁺	carbon trimer cation	c3+
499	C₃H₃	cyclopropenyl radical	cpr
500	C₃H₃	Propargyl radical	propargyl

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

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

beryllium monohydride

beh

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+

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

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

100

Imidogen

101

NH^-

Imidogen anion

nh-

102

NH⁺

imidogen cation

nh+

103

PH^-

phosphorus monohydride anion

ph-

104

PH⁺

phosphorus monohydride cation

ph+

105

AsH⁺

Arsenic monohydride cation

ash+

106

SbH

Antimony monohydride

sbh

107

ND₂

Amidogen-d2

nd2

108

NH₂^-

amino anion

nh2-

109

PH₂

Phosphino radical

ph2

110

PH₂^-

Phosphino anion

ph2-

111

PH₂⁺

Phosphino cation

ph2+

112

AsH₂

Arsenic dihydride

ash2

113

AsH₂⁺

Arsenic dihydride cation

ash2+

114

ND₃

Ammonia-d3

nd3

115

NH₃^-

Ammonia anion

nh3-

116

NH₃⁺

ammonia cation

nh3+

117

SbH₃

Stibine

sbh3

118

NH₄⁺

ammonium cation

nh4+

119

PH₄⁺

phosphonium cation

ph4+

120

O^-

Oxygen atom anion

121

S^-

Sulfur atom anion

122

S⁺

Sulfur atom cation

123

Chromium atom

124

Tellurium atom

125

Te⁺

Tellurium atom cation

te+

126

Hydroxyl-d

127

OH^-

hydroxide anion

oh-

128

Mercapto-d

129

Mercapto radical

130

TeH

Telluryl radical

teh

131

D₂O

Deuterium oxide

d2o

132

D₂S

Hydrogen sulfide-d2

d2s

133

H₂S

Hydrogen sulfide

h2s

134

H₂S^-

Hydrogen sulfide anion

h2s-

135

H₂Te

Hydrogen Telluride

h2te

136

Manganese atom

137

Iodine atom

iodine

138

I^-

Iodine atom anion

iodine-

139

I⁺

Iodine atom cation

iodine+

140

Hydrofluoric acid-d

141

DCl

Hydrochloric acid-d

dcl

142

Hydrogen iodide

143

HI⁺

Hydrogen iodide cation

hi+

144

H₂F⁺

dihydrogen fluoride cation

h2f+

145

H₂I⁺

Iodonium

h2i+

146

Ne^-

Neon atom anion

ne-

147

Ar^-

Argon atom anion

ar-

148

Ar⁺

Argon atom cation

ar+

149

Iron atom

150

Xenon atom

151

NeH

neon hydrogen

neh

152

NeH⁺

neon hydrogen cation

neh+

153

XeH⁺

Xenon, protonated

xeh+

154

H₂Ar

H2 Ar dimer

h2ar

155

Cobalt atom

cobalt

156

Nickel atom

157

Li₂

Lithium diatomic

li2

158

Li₂^-

lithium diatomic anion

li2-

159

Li₂⁺

lithium diatomic cation

li2+

160

NaLi^-

lithium sodium anion

lina-

161

NaLi⁺

lithium sodium cation

lina+

162

LiK

Lithium Potassium

lik

163

NaK

Sodium Potassium

nak

164

NaK⁺

Sodium Potassium diatomic cation

nak+

165

K₂

Potassium diatomic

166

Cu₂

Copper diatomic

cu2

167

LiBe

Lithium Beryllium

libe

168

LiMg

Lithium magnesium

limg

169

NaBe

Sodium Beryllium

nabe

170

NaMg

Sodium Magnesium

namg

171

Be₂

Beryllium diatomic

be2

172

Be₂^-

Beryllium diatomic anion

be2-

173

Be₂⁺

Beryllium diatomic cation

be2+

174

BeMg

Beryllium Magnesium

bemg

175

Mg₂

Magnesium diatomic

mg2

176

Mg₂^-

magnesium diatomic anion

mg2-

177

Mg₂⁺

magnesium diatomic cation

mg2+

178

Ca₂

Calcium diatomic

ca2

179

LiB

Lithium boride

lib

180

BeB

Beryllium monoboride

beb

181

B₂

Boron diatomic

182

B₂^-

Boron diatomic anion

b2-

183

B₂⁺

Boron diatomic cation

b2+

184

BAl

Boron Aluminum

bal

185

Al₂

Aluminum diatomic

al2

186

Al₂^-

aluminum diatomic anion

al2-

187

Al₂⁺

aluminum diatomic cation

al2+

188

BGa

Boron Gallium

bga

189

AlGa

Aluminum Gallium

alga

190

Ga₂

Gallium diatomic

ga2

191

LiBH₄

Lithium borohydride

libh4

192

HBHHBH

Diborane(4) C2V

hbhhbh

193

Al₂H₆

dialane

al2h6

194

Ga₂H₆

digallane

ga2h6

195

LiC

Lithium Carbide

lic

196

BeC

Beryllium Carbide

bec

197

boron monocarbide

198

BC^-

boron monocarbide anion

bc-

199

BC⁺

boron monocarbide cation

bc+

200

AlC

Aluminum carbide

alc

201

C₂

Carbon diatomic

202

C₂^-

carbon diatomic anion

c2-

203

C₂⁺

carbon diatomic cation

c2+

204

SiC

silicon monocarbide

sic

205

SiC^-

silicon monocarbide anion

sic-

206

SiC⁺

silicon monocarbide cation

sic+

207

Si₂

Silicon diatomic

si2

208

Si₂^-

silcon diatomic anion

si2-

209

Si₂⁺

silcon diatomic cation

si2+

210

Ge₂

Germanium diatomic

ge2

211

C₂H⁺

Ethynyl cation

c2h+

212

ZnCH₂

Zinc methylene

znch2

213

CCH₂

vinylidene

214

ZnCH₃

Zinc monomethyl

znch3

215

CH₂BH

methyleneborane

ch2bh

216

C₂H₃^-

vinyl anion

c2h3-

217

C₂H₄^-

Ethylene anion

c2h4-

218

CH₃CH

methylmethylene

ch3ch

219

CH₂SiH₂

silaethylene

ch2sih2

220

CH₃BH₂

methylborane

ch3bh2

221

C₂H₅^-

Ethyl anion

c2h5-

222

C₂H₅⁺

Ethyl cation

c2h5+

223

C₂H₆⁺

ethane cation

c2h6+

224

CH₃SiH₃

methyl silane

ch3sih3

225

GeH₃CH₃

methyl germane

geh3ch3

226

C₂H₇⁺

Ethane, protonated

c2h7+

227

LiN⁺

Lithium Nitride cation

lin+

228

BeN

Beryllium mononitride

ben

229

BeN^-

Beryllium mononitride anion

ben-

230

BeN⁺

Beryllium mononitride cation

ben+

231

BN^-

boron nitride anion

bn-

232

AlN^-

aluminum mononitride anion

aln-

233

AlN⁺

aluminum mononitride cation

aln+

234

Boron monophosphide

235

AlP

Aluminum monophosphide

alp

236

GaN

Gallium mononitride

gan

237

GaP

Gallium monophosphide

gap

238

BN⁺

boron nitride cation

bn+

239

CN^-

cyanide anion

cn-

240

CN⁺

Cyano cation

cn+

241

Carbon monophosphide

242

CP^-

carbon monophosphide anion

cp-

243

CP⁺

carbon monophosphide cation

cp+

244

SiN

Silicon nitride

sin

245

SiN^-

silicon mononitride anion

sin-

246

SiN⁺

silicon mononitride cation

sin+

247

SiP^-

Silicon monophosphide anion

sip-

248

SiP⁺

Silicon monophosphide cation

sip+

249

TiN

Titanium mononitride

tin

250

N₂⁺

diatomic nitrogen cation

n2+

251

PN^-

phosphorus nitride anion

pn-

252

PN⁺

phosphorus nitride cation

pn+

253

P₂

Phosphorus diatomic

254

P₂^-

phosphorus diatomic anion

p2-

255

P₂⁺

phosphorus diatomic cation

p2+

256

AsN

Arsenic mononitride

asn

257

AsP

Arsenic monophosphide

asp

258

SbN

Antimony nitride

sbn

259

As₂

Arsenic diatomic

as2

260

HNB

hydrogen nitrogen boron

hnb

261

HNC

hydrogen isocyanide

hnc

262

HCN^-

Hydrogen cyanide anion

hcn-

263

HCP

Phosphaethyne

hcp

264

NNH

Dinitrogen monohydride

nnh

265

HPO

Hydrogen phosphorus oxide

hpo

266

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

267

CNH₂

Aminomethylidyne radical

cnh2

268

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

269

H₂CN

Dihydrogen cyanide radical

h2cn

270

H₂CN⁺

hydrocyanonium cation

h2cn+

271

HCNH

methyleneazane

hcnh

272

HCNH⁺

N-protonated HCN

hcnh+

273

N₂H₂

(Z)-Diazene

n2h2z

274

CH₂PH

Phosphaethene

ch3p

275

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

276

N₂H₄⁺

hydrazine cation

n2h4+

277

P₂H₄

Diphosphine

p2h4

278

CH₃NH₂⁺

methyl amine cation

ch3nh2+

279

CH₃PH₂

Methyl phosphine

ch3ph2

280

BH₃NH₃

borane ammonia

bh3nh3

281

CH₃NH₃⁺

protonated methylamine

ch3nh3+

282

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

283

NH₃NH₃

Ammonia Dimer

nh3nh3

284

LiO

lithium oxide

lio

285

LiO^-

lithium oxide anion

lio-

286

LiO⁺

lithium oxide cation

lio+

287

LiS

Lithium monosulfide

lis

288

LiS⁺

Lithium sulfide cation

lis+

289

NaO

sodium monoxide

nao

290

NaO^-

sodium oxide anion

nao-

291

NaO⁺

sodium oxide cation

nao+

292

Potassium monoxide

293

KO⁺

Potassium monoxide cation

ko+

294

NaS

Sodium sulfide

nas

295

BeO

beryllium oxide

beo

296

BeO^-

Beryllium monoxide anion

beo-

297

BeO⁺

Beryllium monoxide cation

beo+

298

BeS

beryllium sulfide

bes

299

MgO

magnesium oxide

mgo

300

MgO^-

magnesium oxide anion

mgo-

301

MgO⁺

magnesium oxide cation

mgo+

302

MgS

magnesium sulfide

mgs

303

MgS^-

magnesium sulfide anion

mgs-

304

MgS⁺

magnesium sulfide cation

mgs+

305

ZnS

Zinc sulfide

zns

306

BeS^-

Beryllium monosulfide anion

bes-

307

BeS⁺

Beryllium monosulfide cation

bes+

308

AlO

Aluminum monoxide

alo

309

AlO^-

Aluminum monoxide anion

alo-

310

AlO⁺

aluminum monoxide cation

alo+

311

boron sulfide

312

BS^-

boron monosulfide anion

bs-

313

BS⁺

boron monosulfide cation

bs+

314

AlS

Aluminum sulfide

als

315

AlS^-

aluminum monosulfide anion

als-

316

AlS⁺

aluminum monosulfide cation

als+

317

ScO

Scandium monoxide

sco

318

BO⁺

boron monoxide cation

bo+

319

carbon monosulfide

320

CS^-

carbon monosulfide anion

cs-

321

CS⁺

carbon monosulfide cation

cs+

322

SiO^-

silicon monoxide anion

sio-

323

SiO⁺

silicon monoxide cation

sio+

324

SiS^-

silicon monosulfide anion

sis-

325

SiS⁺

silicon monosulfide cation

sis+

326

TiO

Titanium monoxide

tio

327

CSe^-

Carbon monoselenide anion

cse-

328

CSe⁺

Carbon monoselenide cation

cse+

329

GeO⁺

Germanium monoxide cation

geo+

330

GeS

Germanium monosulfide

ges

331

Mononitrogen monosulfide

332

NS^-

nitrogen sulfide anion

ns-

333

NS⁺

nitrogen sulfide cation

ns+

334

PO^-

phosphorus monoxide anion

po-

335

PO⁺

phosphorus monoxide cation

po+

336

PS^-

phosphorus monosulfide anion

ps-

337

PS⁺

phosphorus monosulfide cation

ps+

338

Vanadium monoxide

339

AsO

Arsenic monoxide

aso

340

O₂⁺

diatomic oxygen cation

o2+

341

SO^-

sulfur monoxide anion

so-

342

S₂^-

sulfur diatomic anion

s2-

343

S₂⁺

sulfur diatomic cation

s2+

344

SeO^-

selenium monoxide anion

seo-

345

SeO⁺

selenium monoxide cation

seo+

346

SeS

Selenium monosulfide

ses

347

SeS^-

selenium monosulfide anion

ses-

348

SeS⁺

selenium monosulfide cation

ses+

349

TeO

Tellurium monoxide

teo

350

Se₂^-

selenium diatomic anion

se2-

351

Se₂⁺

selenium diatomic cation

se2+

352

Te₂

Tellurium diatomic

te2

353

NaOH

sodium hydroxide

naoh

354

MgOH

magnesium hydroxide

mgoh

355

COH⁺

Carbon Monoxide, protonated

coh+

356

HCS

Thioformyl radical

hcs

357

HCS^-

Thioformyl anion

hcs-

358

HCS⁺

Thioformyl cation

hcs+

359

HNO^-

Nitrosyl hydride anion

hno-

360

NOH

Hydroxyimidogen

noh

361

NOH⁺

O-protonated nitric oxide

noh+

362

HNS

Sulfur imide

hns

363

HNS^-

Sulfur imide anion

hns-

364

HO₂

Hydroperoxy radical

ho2

365

HO₂^-

Hydroperoxy anion

ho2-

366

HS₂

Thiosulfeno radical

hs2

367

HOCH

hydroxycarbene

hoch

368

H₂NO

nitroxide

h2no

369

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

370

CH₂OH

Hydroxymethyl radical

ch2oh

371

CH₃O

Methoxy radical

ch3o

372

CH₃O⁺

Methoxy cation

ch3o+

373

CH₃S

thiomethoxy

ch3s

374

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

375

NH₃O

Ammonia Oxide

nh3o

376

H₂POH

Phosphinous acid

h2poh

377

H₃PO

Phosphine oxide

h3po

378

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

379

CH₃OH^-

Methyl alcohol anion

ch3oh-

380

CH₃SH⁺

Methanethiol cation

ch3sh+

381

CH₃SeH

Methane selenol

ch3seh

382

H₂OH₂O

water dimer

h2oh2o

383

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

384

H₂ONH₃

Water Ammonia Dimer

h2onh3

385

LiCl^-

lithium chloride anion

licl-

386

LiCl⁺

lithium chloride cation

licl+

387

NaF

sodium fluoride

naf

388

NaF^-

sodium fluoride anion

naf-

389

Potassium Fluoride

390

NaCl

Sodium Chloride

nacl

391

NaCl^-

sodium chloride anion

nacl-

392

NaCl⁺

sodium chloride cation

nacl+

393

KCl

Potassium Chloride

kcl

394

LiBr^-

lithium bromide anion

libr-

395

LiBr⁺

lithium bromide cation

libr+

396

NaBr^-

sodium bromide anion

nabr-

397

NaBr⁺

sodium bromide cation

nabr+

398

KBr

Potassium Bromide

kbr

399

LiI

Lithium Iodide

lii

400

NaI

Sodium Iodide

nai

401

Potassium Iodide

402

LiF^-

lithium fluoride anion

lif-

403

BeF

Beryllium monofluoride

bef

404

BeF^-

Beryllium monofluoride anion

bef-

405

BeF⁺

Beryllium monofluoride cation

bef+

406

BeCl

beryllium monochloride

becl

407

MgF

Magnesium monofluoride

mgf

408

MgF^-

magnesium fluoride anion

mgf-

409

MgF⁺

magnesium fluoride cation

mgf+

410

MgCl

magnesium monochloride

mgcl

411

MgCl^-

magnesium monochloride anion

mgcl-

412

MgCl⁺

magnesium monochloride cation

mgcl+

413

TiCl

Titanium Monochloride

ticl

414

ZnF

Zinc monofluoride

znf

415

ZnF^-

Zinc monofluoride anion

znf-

416

ZnF⁺

Zinc monofluoride cation

znf+

417

ZnCl

Zinc monochloride

zncl

418

BeCl^-

beryllium monochloride anion

becl-

419

BeCl⁺

beryllium monochloride cation

becl+

420

BF^-

Boron monofluoride anion

bf-

421

BF⁺

Boron monofluoride cation

bf+

422

AlF^-

Aluminum monofluoride anion

alf-

423

AlF⁺

Aluminum monofluoride cation

alf+

424

BCl

boron monochloride

bcl

425

BCl^-

boron monochloride anion

bcl-

426

BCl⁺

boron monochloride cation

bcl+

427

AlCl

Aluminum monochloride

alcl

428

AlCl^-

aluminum monochloride anion

alcl-

429

AlCl⁺

aluminum monochloride cation

alcl+

430

ScF

Scandium monofluoride

scf

431

BBr

Boron monobromide

bbr

432

GaF⁺

Gallium monofluoride cation

gaf+

433

GaCl⁺

Gallium monochloride cation

gacl+

434

AlI

Aluminum monoiodide

ali

435

CF⁺

carbon monofluoride cation

cf+

436

CCl

carbon monochloride

ccl

437

CCl^-

carbon monochloride anion

ccl-

438

CCl⁺

carbon monochloride cation

ccl+

439

SiF

silicon monofluoride

sif

440

SiF^-

silicon monofluoride anion

sif-

441

SiF⁺

silicon monofluoride cation

sif+

442

SiCl^-

silicon monochloride anion

sicl-

443

SiCl⁺

silicon monochloride cation

sicl+

444

nitrogen fluoride

445

NF^-

nitrogen monofluorine anion

nf-

446

NF⁺

nitrogen monofluoirde cation

nf+

447

NCl^-

nitrogen monochloride anion

ncl-

448

NCl⁺

nitrogen monochloride cation

ncl+

449

phosphorus monofluoride

450

PF^-

phosphorus monofluoride anion

pf-

451

PF⁺

phosphorus monofluoride cation

pf+

452

PCl

phosphorus chloride

pcl

453

PCl^-

phosphorus monochloride anion

pcl-

454

PCl⁺

phosphorus monochloride cation

pcl+

455

AsF

Arsenic monofluoride

asf

456

NBr

nitrogen monobromide

nbr

457

SbF

Antimony monofluoride

sbf

458

SbCl

Antimony monochloride

sbcl

459

Oxygen monofluoride

460

FO^-

flourine oxide anion

fo-

461

FO⁺

fluorine monoxide cation

fo+

462

ClO^-

chlorine monoxide anion

clo-

463

SF^-

sulfur monofluoride anion

sf-

464

SCl

sulfur monochloride

scl

465

SCl^-

sulfur monochloride anion

scl-

466

BrO^-

Bromine monoxide anion

bro-

467

SeF

Selenium monofluoride

sef

468

Iodine monoxide

469

ClF^-

clorine monofluoride anion

clf-

470

Cl₂^-

chlorine diatomic anion

cl2-

471

BrF^-

bromine fluoride anion

brf-

472

BrF⁺

bromine fluoride cation

brf+

473

BrCl^-

bromine chloride anion

brcl-

474

BrCl⁺

bromine chloride cation

brcl+

475

Iodine monofluoride

476

ICl

Iodine monochloride

icl

477

IBr

Iodine monobromide

ibr

478

I₂

Iodine diatomic

479

I₂⁺

Iodine diatomic cation

i2+

480

HCCl

Chloromethylene

hccl

481

CHBr

bromomethylene

chbr

482

DOCl

Hypochlorous acid-d

docl

483

HOBr⁺

Hypobromous acid cation

hobr+

484

HOI

Hypoiodous acid

hoi

485

FHF

Hydrogen difluoride

fhf

486

FHF^-

Hydrogen difluoride anion

fhf-

487

NH₂F

monofluoroamine

nh2f

488

H₂F₂

Hydrogen fluoride dimer

h2f2

489

CD₃F

methylfluoride-d3

cd3f

490

CD₃Cl

methyl chloride d3

cd3cl

491

CH₃I

methyl iodide

ch3i

492

SiH₃I

Silyl Iodide

sih3i

493

Ne₂

Neon diatomic

ne2

494

Ne₂⁺

Neon diatomic cation

ne2+

495

Ar₂⁺

Argon diatomic cation

ar2+

496

Li₃

Lithium trimer

li3

497

Li₃⁺

Lithium trimer cation

li3+

498

C₃⁺

carbon trimer cation

c3+

499

C₃H₃

cyclopropenyl radical

cpr

500

C₃H₃

Propargyl radical

propargyl

501

C₃H₃^-

Propargyl anion

c3h3-

502

C₃H₃⁺

cyclopropenyl cation

cpr+

503

C₃H₃⁺

Propargyl cation

c3h3+

504

C₃H₅⁺

Allyl cation

allyl+

505

CH₃CHCH

1-propenyl radical

ch3chch

506

Zn(CH₃)₂

dimethyl zinc

dmz

507

SiH₂(CH₃)₂

dimethylsilane

dms

508

NaCN

Sodium Cyanide

nacn

509

CuCN

Copper cyanide

cucn

510

CN₂

3H-Diazirin-3-ylidene

cn2

511

NCN

Cyanoimidogen

ncn

512

N₃^-

azide anion

n3-

513

HCCN

cyanomethylene

hccn

514

HCNN

diazomethyl radical

hcnn

515

CH₂N₂

diazirine

ch2n2

516

CH₂NN

diazomethane

ch2nn

517

NH₂CN

cyanamide

518

CH₃CN⁺

Acetonitrile cation

ch3cn+

519

CH₃NC

methyl isocyanide

ch3nc

520

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

521

NCNH₃⁺

Cyanamide, protonated

ncnh3+

522

CH₂CHNH

vinylazine

ch2chnh

523

CH₃CHN

methylmethaniminyl radical

ch3chn

524

NHCHNH₂

aminomethanimine

cn2h4

525

C₂H₅N

Aziridine

c2h5n

526

CH₂CHNH₂

aminoethene

527

CH₂NCH₃

N-methylmethanimine

nmm

528

CH₃CHNH

ethanimine

529

NH₂BHNH₂

diaminoborane

nh2bhnh2

530

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

531

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

532

CH₃NHCH₃

Dimethylamine

ch3nhch3

533

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

534

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

535

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

536

Li₂O⁺

dilithium oxide cation

li2o+

537

Li₂S

dilithium sulfide

li2s

538

CCO

Dicarbon monoxide

cco

539

CNO^-

fulminate

cno-

540

NCO^-

cyanate

nco-

541

SCN

thiocyanato radical

scn

542

SCN^-

thiocyanide anion

scn-

543

BO₂

Boron dioxide

bo2

544

BO₂^-

Boron dioxide anion

bo2-

545

BO₂⁺

Boron dioxide cation

bo2+

546

N₂O^-

Nitrous oxide anion

n2o-

547

N₂O⁺

Nitrous oxide cation

n2o+

548

NNS

Nitrogen sulfide

nns

549

PPO

Phosphorus oxide phosphide

ppo

550

CO₂^-

Carbon dioxide anion

co2-

551

CO₂⁺

Carbon dioxide cation

co2+

552

OCS⁺

Carbonyl sulfide cation

cos+

553

SiO₂

silicon dioxide

sio2

554

CS₂^-

Carbon disulfide anion

cs2-

555

CS₂⁺

Carbon disulfide cation

cs2+

556

TiO₂

Titanium dioxide

tio2

557

SiS₂

Silicon disulfide

sis2

558

GeS₂

Germanium disulfide

ges2

559

CSe₂

Carbon diselenide

cse2

560

SCTe

Carbon sulfide Telluride

scte

561

NO₂

Nitrogen dioxide

no2

562

NO₂^-

Nitrogen dioxide anion

no2-

563

PO₂

Phosphorus dioxide

po2

564

PO₂^-

Phosphorus dioxide anion

po2-

565

PO₂⁺

Phosphorus dioxide cation

po2+

566

AsO₂

Aresenic dioxide

aso2

567

O₃^-

Ozone anion

o3-

568

O₃⁺

Ozone cation

o3+

569

SO₂^-

Sulfur dioxide anion

so2-

570

SO₂⁺

Sulfur dioxide cation

so2+

571

S₃^-

Sulfur trimer anion

s3-

572

S₃⁺

Sulfur trimer cation

s3+

573

SeO₂⁺

Selenium dioxide cation

seo2+

574

TeO₂

Tellurium Dioxide

teo2

575

CS₂H⁺

Carbon disulfide, protonated

cs2h+

576

HNCO

Isocyanic acid

hnco

577

HOCN

cyanic acid

hocn

578

HCO₂^-

formate anion

hco2-

579

HNNO

nitrosoazane

hnno

580

HNNO⁺

Nitrous oxide, N-protonated

hnno+

581

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

582

HCOO

formate neutral radical

hcoo

583

HOCO⁺

Hydrocarboxyl cation

hoco+

584

HNO₂

Nitrous acid

hno2

585

HNO₂⁺

nitrous acid cation

hno2+

586

CH₂CO⁺

Ketene cation

ch2co+

587

HCCOH

ethynol

hccoh

588

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

589

NH₂NO

Nitrosamide

nh2no

590

CH₂O₂

Dioxirane

diox

591

H₂O₃

Hydrogen trioxide

h2o3

592

HSSSH

trisulfane

hsssh

593

NaOCH₃

Sodium methoxide

naoch3

594

CH₂BOH

hydroxy(methylene)borane

ch2boh

595

CH₃BO

Borane, methyloxo-

ch3bo

596

CH₂CHO

Vinyloxy radical

ch2cho

597

CH₃CO

Acetyl radical

ch3co

598

CH₃CO^-

Acetyl anion

ch3co-

599

CH₃CO⁺

acetyl cation

ch3co+

600

CH₂NOH

formaldoxime

ch2noh

601

CH₃NO

nitrosomethane

ch3no

602

CHONH₂

formamide

603

CNOH₃

1,2-oxaziridine

cnoh3

604

CH₂OOH

CH2OOH radical

ch2ooh

605

CH₃OO

methylperoxy radical

ch3oo

606

CH₃OO^-

methylperoxy anion

ch3oo-

607

CH₃OO⁺

methylperoxy cation

ch3oo+

608

CH₂CHOH

ethenol

ch2choh

609

H₂CONH₂⁺

protonated formamide

h2conh2+

610

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

611

CH₂(OH)₂

methanediol

ch2o2h2

612

CH₃OOH

Methyl peroxide

ch3ooh

613

H₂OH₂CO

water formaldehyde dimer

h2oh2co

614

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

615

CH₃CH₂O

Ethoxy radical

ethoxy

616

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

617

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

618

CH₃OCH₂

methoxymethyl radical

ch3och2

619

CH₃CH₂OH

Ethanol

etoh

620

CH₃OCH₃

Dimethyl ether

meome

621

CH₃OHH₂O

methanol water dimer

ch3ohh2o

622

H₂OCH₃OH

water methanol dimer

h2och3oh

623

CuF₂

Copper difluoride

cuf2

624

ZnF₂

Zinc difluoride

znf2

625

FCN

Cyanogen fluoride

fcn

626

ClCN

chlorocyanogen

clcn

627

ICN

Cyanogen iodide

icn

628

BeF₂

Beryllium fluoride

bef2

629

MgF₂

Magnesium fluoride

mgf2

630

BeCl₂

Beryllium chloride

becl2

631

CaCl₂

Calcium Chloride

cacl2

632

ZnCl₂

Zinc dichloride

zncl2

633

FCO

Carbonyl fluoride

fco

634

FCO⁺

Carbonyl fluoride cation

fco+

635

ClCO

carbonyl monochloride

clco

636

BrNO

Nitrosyl bromide

brno

637

INO

Nitrosyl iodide

ino

638

CF₂^-

Difluoromethylene anion

cf2-

639

CF₂⁺

Difluoromethylene cation

cf2+

640

SiF₂⁺

Silicon difluoride cation

sif2+

641

CCl₂

dichloromethylene

ccl2

642

CCl₂^-

dichloromethylene anion

ccl2-

643

CCl₂⁺

dichloromethylene cation

ccl2+

644

SiCl₂

Dichlorosilylene

sicl2

645

GeF₂

Germanium difluoride

gef2

646

FOO

Dioxygen monofluoride radical

foo

647

ClOO

chloroperoxy radical

cloo

648

ClOO⁺

chloroperoxy cation

cloo+

649

OClO⁺

Chlorine dioxide cation

oclo+

650

ClS₂

Sulfur chloride

cls2

651

OBrO

Bromine dioxide radical

obro

652

NF₂

Difluoroamino radical

nf2

653

NF₂⁺

Difluoroamino cation

nf2+

654

F₂O

Difluorine monoxide

f2o

655

SF₂^-

sulfur difluoride anion

sf2-

656

SF₂⁺

sulfur difluoride cation

sf2+

657

Cl₂O

Dichlorine monoxide

cl2o

658

SCl₂

Sulfur dichloride

scl2

659

BrOCl

Bromine hypochlorite

brocl

660

BrOBr

Bromine oxide

brobr

661

F₃^-

trifluoride anion

f3-

662

Cl₃^-

trichloride anion

cl3-

663

I₃^-

triiodide

i3-

664

HCCF⁺

fluoroacetylene cation

hccf+

665

HCCCl

Chloroacetylene

hcccl

666

HFCO

formyl fluoride

hfco

667

HFCO⁺

formyl fluoride cation

hfco+

668

COHCl

Formyl chloride

cohcl

669

COHBr

Formyl bromide

cohbr

670

BHF₂

Difluoroborane

bhf2

671

BHCl₂

Borane, dichloro-

bhcl2

672

CHCl₂

dichloromethyl radical

chcl2

673

HOClO

Chlorous acid

hoclo

674

CH₂FCl

fluorochloromethane

ch2fcl

675

CH₂FI

fluoroiodomethane

ch2fi

676

CH₂ClI

chloroiodomethane

ch2cli

677

CH₂BrI

bromoiodomethane

ch2bri

678

CH₂I₂

Diiodomethane

ch2i2

679

SiH₂Cl₂

dichlorosilane

sih2cl2

680

CH₂CHF⁺

fluoroethene cation

ch2chf+

681

C₂H₃Cl

Ethene, chloro-

ch2chcl

682

C₂H₃Br

vinyl bromide

c2h3br

683

C₂H₃I

Vinyl iodide

c2h3i

684

CH₃OCl

methyl hypochlorite

ch3ocl

685

C₂H₅F

fluoroethane

c2h5f

686

CH₃CH₂Cl

Ethyl chloride

c2h5cl

687

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

688

C₂H₅I

Ethyl iodide

c2h5i

689

KrF₂

Krypton difluoride

krf2

690

XeF₂

Xenon difluoride

xef2

691

B₄H₁₀

Tetraborane(10)

b4h10

692

C₄⁺

Carbon tetramer cation

c4+

693

C₄H₂

Diacetylene

c4h2

694

C₂H₃CCH

1-Buten-3-yne

c2h3cch

695

C₄H₄

cyclobutadiene

cbd

696

H₂CCCCH₂

Butatriene

h2cccch2

697

C₄H₆

1-Methylcyclopropene

c3100047

698

C₄H₆

Cyclobutene

c822355

699

C₄H₆

Methylenecyclopropane

c6142730

700

CH₂CCHCH₃

1,2-Butadiene

butad12

701

CH₂CHCHCH₂

1,3-Butadiene

c106990

702

CH₃CCCH₃

2-Butyne

c503173

703

CHCCH₂CH₃

1-Butyne

c107006

704

CH₃CHCHCH₂

methylallyl radical

c4h7

705

C₄H₈

methylcyclopropane

mcp

706

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

707

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

708

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

709

B(CH₃)₃

trimethylborane

bme3

710

Al(CH₃)₃

trimethyl aluminum

tma

711

C(CH₃)₃

Tert-butyl radical

tbutyl

712

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

713

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

714

CH₃CH(CH₃)CH₃

Isobutane

isobutane

715

SiH(CH₃)₃

trimethylsilane

trimsi

716

Li₃N

trilithium nitride

li3n

717

C₂N₂

Cyanogen

c2n2

718

C₂N₂⁺

Cyanogen cation

c2n2+

719

P₄

Phosphorus tetramer

720

HCCCN

Cyanoacetylene

hcccn

721

C₃H₃N

acrylonitrile

ch2chcn

722

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

723

CH₃N₃

methyl azide

ch3n3

724

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

725

CH₅N₃

Guanidine

guanidine

726

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

727

CH₆N₃⁺

guanidinium

ch6n3+

728

C₃H₇N

Cyclopropylamine

cpram

729

C₃H₇N

Azetidine

azet

730

C₄H₈

cyclobutane

cbutane

731

C₂H₈N₂

Ethylenediamine

ethdiam

732

CH₃NHNHCH₃

dimethyl hydrazine

dmh

733

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

734

N(CH₃)₃

Trimethylamine

trimeam

735

P(CH₃)₃

trimethylphosphine

tmp

736

As(CH₃)₃

trimethyl arsine

tmas

737

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

738

Li₂O₂

dilithium dioxide

li2o2

739

C₃O

Tricarbon monoxide

c3o

740

B₂O₂

Diboron dioxide

b2o2

741

CO₃

Carbon trioxide

co3

742

CO₃^--

carbonate

co3--

743

NO₃

Nitrogen trioxide

no3

744

NO₃^-

nitrate anion

no3-

745

NO₃⁺

nitrogen trioxide cation

no3+

746

SO₃^-

Sulfur trioxide anion

so3-

747

SO₃⁺

Sulfur trioxide cation

so3+

748

SeO₃

selenium trioxide

seo3

749

TeO₃

Tellurium trioxide

teo3

750

HCO₃^-

bicarbonate anion

hco3-

751

HSO₃

Hydroxysulfonyl radical

hso3

752

NH₂NO₂

nitramide

nh2no2

753

C₂H₂CO

cyclopropenone

c2h2co

754

HCCCHO

2-propynal

hcccho

755

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

756

H₂CO₃

Carbonic acid

h2co3

757

H₂CS₃

thiocarbonic acid

h2cs3

758

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

759

H₂SO₃

Sulfurous acid

h2so3

760

C₂H₃NO

Nitrosoethylene

c2h3no

761

CH₃COO^-

acetate anion

ch3coo-

762

CH₃ONO

Methyl nitrite

ch3ono

763

NH₂COOH

Carbamic acid

nh2cooh

764

H₃BO₃

Boric acid

h3bo3

765

H₃CO₃⁺

carbonic acid, protonated

h3co3+

766

C₃H₄O

2-Propyn-1-ol

c107197

767

C₃H₄O

allenol

c9000071

768

C₃H₄O

Cyclopropanone

cpone

769

C₃H₄O

Methylketene

c6004440

770

NH₂CONH₂

Urea

urea

771

NH₂CONH₂⁺

Urea cation

urea+

772

NH₂CSNH₂

Thiourea

thiourea

773

C₂H₄O₂

1,3-dioxetane

c2h4o2

774

CH₃COOH

Acetic acid

ch3cooh

775

CH₃OCHO

methyl formate

ch3ocho

776

CHOCH₂OH

hydroxy acetaldehyde

haa

777

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

778

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

779

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

780

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

781

HCOOHH₂O

Formic acid water dimer

hcoohh2o

782

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

783

CH₃COCH₂

Acetonyl radical

ch3coch2

784

CH₃CHNOH

Acetaldoxime

acetaldoxime

785

CH₃CONH₂

Acetamide

acetamide

786

HCONHCH₃

N-methylformamide

nmfa

787

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

788

H₂NCOHNH₂⁺

urea, protonated

ureah+

789

C₂H₅OO

ethylperoxy radical

c2h5oo

790

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

791

C₃H₆O

2-Propen-1-ol

c107186

792

C₃H₆O

Oxetane

oxetane

793

C₃H₆O

Propylene oxide

prox

794

CH₃COCH₃

Acetone

acetone

795

CH₃COCH₃^-

acetone anion

ch3coch3-

796

C₃H₆S

Thietane

thietane

797

C₃H₆S

Thiirane, methyl-

methiirane

798

CH₃CSCH₃

Thioacetone

ch3csch3

799

C₂H₆O₂

1,2-Ethanediol

ethdiol

800

CH₃OOCH₃

dimethylperoxide

dmp

801

CH₃SOCH₃

Dimethyl sulfoxide

dmso

802

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

803

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

804

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

805

HOCH₂CH₂NH₂

monoethanolamine

mea

806

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

807

CH₃OC₂H₅

Ethane, methoxy-

etome

808

C₃H₇SH

1-Propanethiol

prsh

809

CH₃CHSHCH₃

2-Propanethiol

isoprsh

810

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

811

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

812

Na₂F₂

Sodium Fluoride Dimer

na2f2

813

Na₂Cl₂

Disodium dichloride

na2cl2

814

C₂F₂

difluoroacetylene

c2f2

815

C₂Cl₂

dichloroacetylene

c2cl2

816

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

817

ClNO₂

Nitryl chloride

clno2

818

ClONO

chlorine nitrite

clono

819

BrONO

Bromine nitrite

brono

820

N₂F₂

(Z)-Difluorodiazene

n2f2_z

821

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

822

COFCl

Carbonic chloride fluoride

cofcl

823

CCl₂O

Phosgene

cl2co

824

Cl₂CS

Thiophosgene

cl2cs

825

COBr₂

Carbonic dibromide

cobr2

826

BF₃^-

Borane, trifluoro- anion

bf3-

827

AlF₂Cl

Aluminum chloride difluoride

alclf2

828

ScF₃

Scandium trifluoride

ScF3

829

AlFCl₂

Aluminum dichloride fluoride

alcl2f

830

AlCl₃

Aluminum trichloride

alcl3

831

BBr₃

Boron tribromide

bbr3

832

AlBr₃

Aluminum Bromide

albr3

833

ClO₃

Chlorine trioxide

clo3

834

ClO₃^-

chlorate anion

clo3-

835

BrO₃^-

Bromate anion

bro3-

836

CF₃

Trifluoromethyl radical

cf3

837

CF₃^-

Trifluoromethyl anion

cf3-

838

CF₃⁺

Trifluoromethyl cation

cf3+

839

SiF₃

Silicon trifluoride radical

sif3

840

SiF₃⁺

Silicon trifluoride cation

sif3+

841

CCl₃

Trichloromethyl radical

ccl3

842

CCl₃^-

Trichloromethyl anion

ccl3-

843

CCl₃⁺

Trichloromethyl cation

ccl3+

844

SiCl₃

trichlorosilyl radical

sicl3

845

SiCl₃⁺

trichlorosilyl cation

sicl3+

846

FOOF

Perfluoroperoxide

foof

847

F₂SO

Thionyl Fluoride

f2so

848

ClOOCl

Dichlorine dioxide

cloocl

849

FSSF

Difluorodisulfane

fssf

850

S₂F₂

Thio-thionyl fluoride

s2f2

851

SOCl₂

thionyl chloride

socl2

852

SeOCl₂

selenium oxychloride

seocl2

853

NF₃^-

Nitrogen trifluoride anion

nf3-

854

NF₃⁺

Nitrogen trifluoride cation

nf3+

855

PF₃

Phosphorus trifluoride

pf3

856

AsF₃

Arsenic trifluoride

asf3

857

PCl₃

Phosphorus trichloride

pcl3

858

SbF₃

Antimony Trifluoride

sbf3

859

AsCl₃

Arsenous trichloride

ascl3

860

SbCl₃

Antimony Trichloride

sbcl3

861

PBr₃

Phosphorus tribromide

pbr3

862

AsBr₃

Arsenic tribromide

asbr3

863

NI₃

Nitrogen triiodide

ni3

864

PI₃

Phosphorus triiodide

pi3

865

ClSSCl

Disulfur dichloride

s2cl2

866

SF₃

Sulfur trifluoride

sf3

867

ClF₃

Chlorine trifluoride

clf3

868

BrF₃

Bromine trifluoride

brf3

869

IF₃

iodone trifluoride

if3

870

CHF₂Cl

difluorochloromethane

chf2cl

871

CHFCl₂

fluorodichloromethane

chfcl2

872

CDCl₃

trichloromethane-d

cdcl3

873

CHCl₃

Chloroform

chcl3

874

SiHCl₃

Trichlorosilane

sihcl3

875

CHF₂I

difluoroiodomethane

chf2i

876

CHFClI

fluorochloroiodomethane

chfcli

877

CHCl₂I

dichloroiodomethane

chcl2i

878

CHClBr₂

Methane, dibromochloro-

chclbr2

879

CHBr₃

bromoform

chbr3

880

CHI₃

Iodoform

chi3

881

C₂H₂F₂

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

c2h2f2e

882

C₂H₂F₂

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

c2h2f2z

883

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

884

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

885

CHClCHCl

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

chclchcle

886

CHClCHCl

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

chclchclz

887

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

888

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

889

CH₃COF

Acetyl fluoride

ch3cof

890

CH₂ClCHO

chloroacetaldehyde

ch2clcho

891

CH₃COCl

Acetyl Chloride

ch3cocl

892

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

893

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

894

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

895

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

896

CH₂CFCH₃

2-fluoropropene

2fpro

897

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

898

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

899

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

900

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

901

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

902

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

903

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

904

CH₃CH₂CH₂Br

n-propyl bromide

prbr

905

CH₃CHBrCH₃

i-propyl bromide

iprbr

906

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

907

C₅H₅

cyclopentadienyl radical

c5h5

908

C₅H₅^-

cylopentadienyl anion

c5h5-

909

C₅H₆

1,3-Cyclopentadiene

c542927

910

C₅H₆

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

c78808

911

C₅H₆

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

c2004695

912

C₅H₆

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

c1574409

913

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

914

C₅H₆

Cyclopropylacetylene

c6746947

915

C₅H₇

1,3-pentadienyl radical

pdyl

916

C₅H₇

cyclopentenyl radical

cpyl

917

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

918

C₅H₈

1,2-Pentadiene

c591957

919

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

920

C₅H₈

1,3-Pentadiene, (E)-

c2004708

921

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

922

C₅H₈

1,4-Pentadiene

c591935

923

C₅H₈

1-pentyne

a1pentyne

924

C₅H₈

2,3-Pentadiene

c591968

925

C₅H₈

Cyclobutane, methylene-

c1120565

926

C₅H₈

Cyclopentene

c142290

927

C₅H₈

Ethenylcyclopropane

c693867

928

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

929

C₅H₁₀

1-Butene, 2-methyl-

c563462

930

C₅H₁₀

2-Butene, 2-methyl-

c513359

931

C₅H₁₀

2-Pentene, (E)-

c646048

932

C₅H₁₀

2-Pentene, (Z)-

c627203

933

C₅H₁₀

Cyclopentane

c287923

934

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

935

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

936

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

937

C₅H₁₂

Butane, 2-methyl-

buta2

938

C₅H₁₂

Pentane

pentane

939

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

940

Si(CH₃)₄

tetramethylsilane

tms

941

N₂O₃

Dinitrogen trioxide

n2o3

942

C₃H₂N₂

Malononitrile

c3h2n2

943

CH₂N₄

1H-Tetrazole

1htz

944

C₃H₃N₂

imidazolyl radical

945

C₃H₃N₂^-

imidizolyl anion

im-

946

C₂H₃N₃

1H-1,2,4-Triazole

c288880

947

C₄H₄N

pyrrolide radical

c4h4n

948

C₄H₄N^-

pyrrolide anion

c4h4n-

949

C₃H₄N₂

1H-Imidazole

1himidaz

950

C₃H₄N₂

1H-Pyrazole

1hpyraz

951

C₃H₄N₂

4H-Imidazole

imid4h

952

C₄H₅N

(E)-2-Butenenitrile

c627269

953

C₄H₅N

(Z)-2-Butenenitrile

c1190767

954

C₄H₅N

2H-pyrrole

pyrrole2

955

C₄H₅N

3H-pyrrole

pyrrole3

956

C₄H₅N

Cyclopropanecarbonitrile

c5500210

957

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

958

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

959

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

960

C₄H₆N⁺

pyrrole, protonated

ppyr

961

C₃H₆N₂

3-Aminopropionitrile

c151188

962

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

963

CH₃CH₂CH₂CN

Butanenitrile

c109740

964

C₅H₈

Bicyclo[2.1.0]pentane

c185944

965

C₅H₈

Spiropentane

c157404

966

C₄H₉N

Cyclobutylamine

cbam

967

C₄H₉N

Pyrrolidine

pyrrolidine

968

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

969

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

970

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

971

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

972

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

973

NH(C₂H₅)₂

diethylamine

dea

974

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

975

C₃O₂⁺

Carbon suboxide cation

c3o2+

976

MgCO₃

Magnesium Carbonate

mgco3

977

BeCO₃

Beryllium Carbonate

beco3

978

ONONO

Nitrosyl nitrite

onono

979

PO₄^---

phosphate

po4---

980

SO₄^--

sulfate

so4--

981

HOONO₂

peroxy nitric acid

hoono2

982

HSO₄^-

bisulfate anion

hso4-

983

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

984

C₃H₂O₂

Propiolic acid

c3h2o2

985

CHOCOOH

oxo acetic acid

oaa

986

H₂SO₄

Sulfuric acid

h2so4

987

H₂SeO₄

Selenic acid

h2seo4

988

C₃H₃NO

Oxazole

oxazole

989

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

990

CH₃NO₃

Methyl nitrate

ch3no3

991

H₃PO₄

Phosphoric Acid

h3po4

992

C₄H₄O

Furan

furan

993

C₄H₄O⁺

Furan cation

furan+

994

C₄H₄S

Thiophene

furans

995

C₃H₄O₂

β–Propiolactone

beta

996

C₃H₄O₂

2-Propenoic acid

propenoic2

997

C₃H₄O₂

Methyl glyoxal

megly

998

C₃H₄O₂

propanedial

999

C₃H₄O₂

propenalol

1000

HOCHCCHOH

allenediol

aldiol

1001

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1002

C₂H₄O₃

trioxolane124

triox

1003

HOCH₂COOH

Hydroxyacetic acid

hac

1004

CH₂CHCONH₂

Acrylamide

c79061

1005

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1006

CH₅N₃S

Hydrazinecarbothioamide

c79196

1007

H₂NCH₂COOH

Glycine

glycine

1008

C₄H₆O

cis-2-butenal

butenal2c

1009

C₄H₆O

Cyclobutanone

cbutone

1010

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1011

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1012

CH₂CHOCHCH₂

Vinyl ether

vinylether

1013

CHOCHCHCH₃

2-Butenal

butenal2

1014

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1015

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1016

C₂H₆N₂O

Urea, methyl-

c598505

1017

C₃H₆O₂

1,3-Dioxolane

dioxolane

1018

CH₃CH₂COOH

Propanoic Acid

propanoic

1019

CH₃COOCH₃

methyl acetate

aame

1020

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1021

C₃H₇NO

dimethylformamide

dmf

1022

C₃H₇NO

Propanamide

propanam

1023

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1024

C₄H₈O

Cyclobutanol

c2919235

1025

C₄H₈O

Furan, tetrahydro-

thf

1026

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1027

CH₃COCH₂CH₃

2-Butanone

buta2one

1028

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1029

CHOCH₂CH₂CH₃

Butanal

butanal

1030

C₃H₈O₂

1,3-Propanediol

c504632

1031

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1032

C₃H₈O₂

Methane, dimethoxy-

c109875

1033

C₃H₈O₂

Propylene glycol

c57556

1034

C₃H₈S₂

1,3-Propanedithiol

c109808

1035

C₄H₁₀O

1-Butanol

butanol1

1036

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1037

C₄H₁₀O

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

butanol2

1038

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1039

C₄H₁₀O

Ethoxy ethane

etoet

1040

C₄H₁₀O

Propane, 2-methoxy-

c598538

1041

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1042

C₂H₅SC₂H₅

Diethyl sulfide

etset

1043

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1044

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1045

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1046

FNO₃

Fluorine nitrate

fno3

1047

ClONO₂

Chlorine nitrate

clono2

1048

BrONO₂

Bromine nitrate

brono2

1049

TiCl₄

Titanium tetrachloride

ticl4

1050

ClO₄^-

perchlorate anion

clo4-

1051

BF₄^-

tetrafluoroboron anion

bf4-

1052

ClFO₃

Perchloryl fluoride

clfo3

1053

SO₂F₂

Sulfuryl fluoride

so2f2

1054

SO₂Cl₂

Sulfuryl chloride

so2cl2

1055

F₃NO

Nitrogen trifluoride oxide

f3no

1056

F₃PO

Phosphoryl fluoride

pf3o

1057

Cl₃PO

Phosphoryl chloride

pcl3o

1058

CF₄

Carbon tetrafluoride

cf4

1059

SiF₄

Silicon tetrafluoride

sif4

1060

TiF₄

Titanium tetrafluoride

tif4

1061

CFCl₃

Trichloromonofluoromethane

cfcl3

1062

GeF₄

Germanium tetrafluoride

gef4

1063

CCl₄

Carbon tetrachloride

ccl4

1064

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1065

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1066

SiCl₄

Silane, tetrachloro-

sicl4

1067

CF₃I

trifluoroiodomethane

cf3i

1068

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1069

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1070

GeCl₄

Germanium Tetrachloride

gecl4

1071

CCl₃I

trichloroiodomethane

ccl3i

1072

CFBr₃

fluorotribromomethane

cfbr3

1073

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1074

CF₂I₂

difluorodiiodomethane

cf2i2

1075

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1076

CBr₃I

tribromoiododmethane

cbr3i

1077

CI₄

tetraiodomethane

ci4

1078

SiI₄

silicon tetraiodide

sii4

1079

ClOF₃

Chlorine trifluoride oxide

clof3

1080

C₂HF₃

Trifluoroethylene

c2hf3

1081

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1082

CHClCCl₂

Trichloroethylene

chclccl2

1083

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1084

HClO₄

perchloric acid

hclo4

1085

HSO₃F

Fluorosulfonic acid

hso3f

1086

CF₃OH

trifluoromethanol

cf3oh

1087

CHClCCHCl

1,3-dichloroallene

chclcchcl

1088

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1089

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1090

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1091

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1092

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1093

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1094

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1095

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1096

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1097

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1098

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1099

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1100

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1101

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1102

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1103

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1104

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1105

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1106

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1107

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1108

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1109

CH₃CClCHCH₃

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

bute2cl2e

1110

CH₃CClCHCH₃

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

bute2cl2z

1111

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1112

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1113

C₄H₉F

1-fluorobutane

butaf1

1114

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1115

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1116

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1117

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1118

XeF₄

Xenon tetrafluoride

xef4

1119

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1120

C₆H₂

hexatriyne

c6h2

1121

C₆H₄

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

c6h4e

1122

C₆H₄

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

c6h4z

1123

C₆H₄

Benzyne

benzyne

1124

C₆H₅

phenyl

1125

C₆H₅^-

phenyl anion

phenyl-

1126

C₆H₆

2,4-Hexadiyne

hexadiyne

1127

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1128

C₆H₆

Benzene

benzene

1129

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1130

C₆H₆

Trimethylenecycopropane

tmcp

1131

C₆H₆⁺

Benzene cation

c6h6+

1132

C₆H₈

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

c821078

1133

C₆H₈

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

c59660650

1134

C₆H₈

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

hexatri135

1135

C₆H₈

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

hetr234c

1136

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1137

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1138

C₆H₈

3-Methylenecyclopentene

c930267

1139

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1140

C₆H₈

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

c30830207

1141

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1142

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1143

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1144

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1145

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1146

C₆H₁₀

1,5-Hexadiene

c592427

1147

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1148

C₆H₁₀

1-Hexyne

hexyne1

1149

C₆H₁₀

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

hexdi24ee

1150

C₆H₁₀

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

hexdi24ez

1151

C₆H₁₀

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

hexdi24zz

1152

C₆H₁₀

2-Hexyne

c764352

1153

C₆H₁₀

3-Hexyne

hexyne3

1154

C₆H₁₀

cyclohexene

1155

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1156

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1157

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1158

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1159

C₆H₁₂

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

dmcb12t

1160

C₆H₁₂

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

dmcb13t

1161

C₆H₁₂

(E)-2-Hexene

e2hexene

1162

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1163

C₆H₁₂

(E)-hex-3-ene

e3hexene

1164

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1165

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1166

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1167

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1168

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1169

C₆H₁₂

3-methylenepentane

c760214

1170

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1171

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1172

C₆H₁₂

Cyclohexane

cyclohexane

1173

C₆H₁₂

Cyclopentane, methyl-

c96377

1174

C₆H₁₂

Ethylcyclobutane

c4806615

1175

C₆H₁₂

hex-1-ene

hexene1

1176

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1177

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1178

C₆H₁₄

Hexane

hexane

1179

C₆H₁₄

Pentane, 2-methyl-

penta2

1180

C₆H₁₄

Pentane, 3-methyl-

penta3

1181

C₄N₂

2-Butynedinitrile

c4n2

1182

C₄H₂N₂

Fumaronitrile

c4h2n2

1183

C₂H₂N₄

sym-tetrazine

ttz

1184

C₃H₃N₃

1,3,5-Triazine

triazine135

1185

CH₃N₅

5-Aminotetrazole

c4418615

1186

C₄H₄N₂

1,3-Diazine

diazine13

1187

C₄H₄N₂

Pyrazine

pyrazine

1188

C₄H₄N₂

Pyridazine

pyridazine

1189

C₄H₄N₂

Succinonitrile

c110612

1190

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1191

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1192

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1193

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1194

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1195

C₅H₅N

Pyridine

pyridine

1196

B₃N₃H₆

borazine

1197

C₆H₆

Fulvene

fulvene

1198

C₅H₆N⁺

Pyridinium

c5h6n

1199

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1200

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1201

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1202

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1203

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1204

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1205

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1206

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1207

C₅H₉N

Pentanenitrile

c110598

1208

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1209

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1210

C₅H₁₁N

Cyclopentanamine

cypentam

1211

C₅H₁₁N

Piperidine

piper

1212

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1213

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1214

Li₂CO₃

Lithium Carbonate

li2co3

1215

Na₂CO₃

Sodium Carbonate

na2co3

1216

C₂O₄^--

oxalate anion

c2o4

1217

C₂H₂O₄

Oxalic Acid

oxalic

1218

C₂H₃NO₃

Oxamic acid

oxamic

1219

C₄H₄O₂

2(5H)-Furanone

furanone

1220

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1221

C₂H₄N₂O₂

Oxalamide

oxalamide

1222

C₂H₄N₂S₂

Ethanedithioamide

c79403

1223

C₂H₄CO₃

Ethylene carbonate

etco3

1224

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1225

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1226

C₂H₄O₄

Formic acid dimer

fadimer

1227

C₄H₅NO

3-Methylisoxazole

isox3m

1228

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1229

C₄H₅NS

4-Methylthiazole

c693958

1230

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1231

C₅H₆O

2-methylfuran

furan2m

1232

C₅H₆O

3-Methylfuran

furan3m

1233

C₅H₆S

Thiophene, 2-methyl-

c554143

1234

C₅H₆S

Thiophene, 3-methyl-

c616444

1235

C₄H₆O₂

2,3-Butanedione

c431038

1236

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1237

C₄H₆O₂

Crotonic Acid

crot

1238

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1239

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1240

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1241

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1242

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1243

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1244

C₄H₆OS

Vinyl sulfoxide

c1115157

1245

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1246

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1247

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1248

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1249

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1250

C₄H₇NO

2-Pyrrolidinone

c616455

1251

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1252

C₄H₇NO

Methacrylamide

c79390

1253

C₄H₇NO

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

c1120645

1254

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1255

C₃H₇ONO

Propyl nitrite

prono

1256

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1257

CH₃CH(NH₂)COOH

Alanine

alanine

1258

CH₃NHCH₂COOH

Sarcosine

sarcosine

1259

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1260

NH₂COOC₂H₅

Urethane

urethane

1261

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1262

C₅H₈O

Cyclopentanone

c120923

1263

C₅H₈O

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

c1487156

1264

C₅H₈O

Methyl cyclopropyl ketone

c765435

1265

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1266

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1267

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1268

C₄H₈O₂

1,3-Dioxane

dioxan13

1269

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1270

C₄H₈O₂

1,4-Dioxane

dioxan14

1271

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1272

C₄H₈O₂

Ethyl acetate

c141786

1273

C₄H₈OS

s-Ethyl thioacetate

c625605

1274

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1275

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1276

C₄H₉NO

Butanamide

c541355

1277

C₄H₉NO

Propanamide, 2-methyl-

c563837

1278

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1279

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1280

C₅H₁₀O

2-methylbutyraldehyde

2meba

1281

C₅H₁₀O

2-Pentanone

mpk

1282

C₅H₁₀O

Cyclopentanol

c96413

1283

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1284

C₅H₁₀O

Pentanal

pal

1285

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1286

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1287

C₅H₁₀S

Cyclopentanethiol

c1679078

1288

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1289

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1290

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1291

C₄H₁₀O₂

1,3-Butanediol

budiol13

1292

C₄H₁₀O₂

1,4-Butanediol

budiol14

1293

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1294

C₄H₁₀OS

Diethyl sulfoxide

c70291

1295

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1296

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1297

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1298

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1299

C₅H₁₂O

1-Pentanol

pentanol1

1300

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1301

C₅H₁₂O

2-Pentanol

peol2

1302

C₅H₁₂O

3-Pentanol

pentan3ol

1303

C₅H₁₂O

Butane, 1-methoxy-

meobu

1304

C₅H₁₂O

Propane, 1-ethoxy-

proet

1305

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1306

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1307

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1308

C₅H₁₂S

1-Pentanethiol

c110667

1309

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1310

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1311

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1312

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1313

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1314

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1315

C₅H₁₂S

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

c6163640

1316

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1317

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1318

B₂F₄

Diboron tetrafluoride

b2f4

1319

B₂Cl₄

Diboron tetrachloride

b2cl4

1320

C₂F₄

Tetrafluoroethylene

c2f4

1321

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1322

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1323

CFClCClF

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

cfclcclf

1324

CFClCFCl

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

cfclcfcl

1325

C₂FCl₃

fluorotrichloroethene

c2fcl3

1326

C₂Cl₄

Tetrachloroethylene

c2cl4

1327

CF₃OF

Trifluoromethylhypofluorite

cf3of

1328

SOF₄

Sulfur tetrafluoride oxide

sof4

1329

PF₅

Phosphorus pentafluoride

pf5

1330

AsF₅

Arsenic pentafluoride

asf5

1331

PCl₅

Phosphorus pentachloride

pcl5

1332

SF₅

Sulfur pentafluoride

sf5

1333

SF₅⁺

pentafluoro sulfur cation

sf5+

1334

SbCl₅

Antimony pentachloride

sbcl5

1335

BrF₅

bromine pentafluoride

brf5

1336

ClF₅

chlorinepentafluoride

clf5

1337

IF₅

pentafluoroiodine

if5

1338

CF₃CHO

trifluoroacetaldehyde

cf3cho

1339

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1340

CHFClCHClF

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

chfclchclf

1341

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1342

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1343

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1344

CHFClCHFCl

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

chfclchfcl

1345

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1346

CF₃COOH

trifluoroacetic acid

cf3cooh

1347

C₄H₃ClO

Furan, 2-chloro

fur2cl

1348

C₄H₃ClO

Furan,3-chloro

fur3cl

1349

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1350

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1351

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1352

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1353

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1354

C₄H₈Cl₂

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

c2211678

1355

C₄H₈Cl₂

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

c4028562

1356

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1357

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1358

C₆H₅CH₂

benzyl radical

benzyl

1359

C₆H₅CH₃

toluene

1360

C₇H₈

cycloheptatriene

cht

1361

C₇H₈

Norbornadiene

norbor

1362

C₇H₈

Quadricyclane

qucy

1363

C₇H₁₂

Norbornane

nor

1364

C₇H₁₄

cycloheptane

c7h14

1365

C₇H₁₆

2-methylhexane

2mhex

1366

C₇H₁₆

3-methylhexane

hex3m

1367

C₇H₁₆

heptane

1368

C₆H₇N

2-Methylpyridine

1369

C₆H₅NH₂

aniline

1370

C₆H₁₃N

2-Methylpiperidine

pip2m

1371

C₆H₁₃N

cyclohexanamine

cham

1372

C₆H₁₅N

triethylamine

tea

1373

N₂O₅

Dinitrogen pentoxide

n2o5

1374

C₄H₂O₃

Maleic Anhydride

malan

1375

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1376

C₅H₄O₂

furfural

1377

C₆H₅O

phenoxy radical

phenoxy

1378

C₅H₅NO

2(1H)-Pyridinone

c72762006

1379

C₅H₅NO

2(3H)-Pyridinone

c9000048

1380

C₅H₅NO

2(5H)-Pyridinone

c9000037

1381

C₅H₅NO

2-Pyridinol

c109104

1382

C₅H₅NO

3(2H)-Pyridinone

c9000004

1383

C₅H₅NO

3(4H)-Pyridinone

c9000026

1384

C₅H₅NO

3(6H)-Pyridinone

c9000015

1385

C₅H₅NO

3-Pyridinol

c109002

1386

C₅H₅NO

4(1H)-Pryidinone

c9000060

1387

C₅H₅NO

4(3H)-Pryidinone

c9000059

1388

C₅H₅NO

4-Pyridinol

c626642

1389

C₆H₅OH

phenol

1390

C₆H₆O

2,4-Cyclohexadienone

c24599573

1391

C₆H₆O

2,5-Cyclohexadienone

c5664335

1392

C₆H₅SH

Benzenethiol

phsh

1393

HO₂CCHNH₂CH₂OH

Serine

serine

1394

C₅H₈O₂

Acetylacetone

acac

1395

C₄H₈O₂S

Sulfolane

sulfolane

1396

CH(C₂H₃)₃

trivinyl methane

tvm

1397

C₆H₁₀O

cyclohexanone

chexo

1398

C₆H₁₂O

hexanal

c6h12o

1399

C₃H₇OC₃H₇

di-n-propyl ether

propr

1400

F₂CCCF₂

tetrafluoroallene

pfa

1401

CF₃COO^-

trifluoro acetate anion

cf3coo-

1402

CF₃COF

trifluoroacetyl fluoride

cf3cof

1403

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1404

PF₆

Hexafluorophosphate neutral

pf6

1405

PF₆^-

Hexafluorophosphate ion

pf6-

1406

SeF₆

Selenium hexafluoride

sef6

1407

SF₅Cl

sulfur chloropentafluoride

sf5cl

1408

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1409

CF₃CHCl₂

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

cf3chcl2

1410

CHCl₂CClF₂

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

chcl2cclf2

1411

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1412

C₆H₅F

Fluorobenzene

bzf

1413

C₆H₅Cl

chlorobenzene

bzcl

1414

C₆H₅Br

bromobenzene

bzbr

1415

C₈H₆

Calicene

calicene

1416

C₆H₅CCH

phenylacetylene

phac

1417

C₈H₆

benzocyclobutadiene

bcbd

1418

C₈H₆

Pentalene

pentalene

1419

C₆H₅CHCH₂

Styrene

styrene

1420

C₈H₈

cubane

1421

C₈H₈

cyclooctatetraene

cot

1422

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1423

CH₃C₆H₄CH₃

meta-xylene

mxylene

1424

CH₃C₆H₄CH₃

paraxylene

pxylene

1425

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1426

C₈H₁₆

cyclooctane

cyclooct

1427

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1428

C₈H₁₈

Octane

c8h18

1429

C₆H₅CN

phenyl cyanide

phcn

1430

C₆H₁₂N₂

Triethylenediamine

ted

1431

C₄O₄^--

squarate dianion

c4o4--

1432

S₈

Octasulfur

1433

C₆H₄O₂

parabenzoquinone

pbq

1434

C₄H₄N₂O₂

Uracil

uracil

1435

C₆H₅OCH₃

Anisole

anisole

1436

C₅H₉NO₂

Proline

proline

1437

C₆H₁₂O₂

Methyl pivalate

c598981

1438

C₆H₁₂O₂

Hexanoic acid

hexa

1439

C₄F₄

tetrafluorcyclobutadiene

c4f4

1440

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1441

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1442

CF₂ClCF₂Cl

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

cf2clcf2cl

1443

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1444

CF₂ClCFCl₂

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

cf2clcfcl2

1445

CF₃CCl₃

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

cf3ccl3

1446

C₂F₆

hexafluoroethane

c2f6

1447

IF₇

Iodine heptafluoride

if7

1448

C₆H₄F₂

metadifluorobenzene

mdfb

1449

C₆H₄F₂

orthodifluorobenzene

odfb

1450

C₆H₄F₂

1,4-difluorobenzene

pdfb

1451

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1452

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1453

C₉H₈

Indene

indene

1454

C₉H₈

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

snt

1455

C₉H₁₂

n-propyl benzene

prbz

1456

C₉H₂₀

Nonane

nonane

1457

C(CN)₄

tetracyanomethane

c5n4

1458

C₅H₄N₄

purine

1459

C₈H₇N

Indole

indole

1460

C₃H₃N₃O₃

cyanuric acid

cyanuric

1461

C₆H₅NO₂

Nitrobenzene

c6h5no2

1462

C₆H₅COOH

benzoic acid

benzo

1463

CH₃COC₆H₅

acetophenone

acph

1464

C₃Cl₃N₃

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

c3cl3n3

1465

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1466

C₁₀H₈

Azulene

azu

1467

C₁₀H₈

naphthalene

naph

1468

C₁₀H₁₆

adamantane

1469

C₆N₄

Tetracyanoethylene

tcne

1470

C₆N₄^-

tetracyanoethylene anion

tcne-

1471

C₁₀H₂₂

Decane

decane

1472

C₄F₆

perfluorobutadiene

c4f6

1473

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1474

C₃F₈

perfluoropropane

c3f8

1475

Fe(CO)₅

Iron pentacarbonyl

ipc

1476

Fe(C₅H₅)₂

ferrocene

fecp2

1477

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1478

C₁₂H₈

Acenaphthylene

acenaph

1479

C₁₂H₈

biphenylene

biph

1480

C₁₂H₁₀

biphenyl

1481

C₁₂H₁₀

Heptalene

heptalene

1482

C₆H₁₂O₆

Inositol

inositol

1483

C₆F₆

hexafluorobenzene

c6f6

1484

C₁₃H₁₀

Fluorene

fluorene

1485

C₁₄H₁₀

Anthracene

anth

1486

C₁₄H₁₀

Phenanthrene

phenanthrene

1487

C₁₂H₁₀N₂

azobenzene

1488

C₆H₅COC₆H₅

benzophenone

1489

C₁₆H₁₀

Pyrene

pyrene

1490

C₁₈H₁₂

Tetracene

tetracene

1491

C₁₉H₁₆

Triphenylmethane

tpm

1492

C₂₄H₁₂

Coronene

coronene

1493

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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