CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	He	Helium atom	¹S	K_h
9	He	Helium atom
10	He⁺	Helium atom cation	²S	K_h
11	Li	Lithium atom	²S	K_h
12	Na	Sodium atom	²S	K_h
13	K	Potassium atom	²S	K_h
14	Cu	Copper atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	NaH	sodium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Be⁺	Beryllium atom cation	²S	K_h
19	Mg	Magnesium atom	¹S	K_h
20	Mg⁺	Magnesium atom cation	²S	K_h
21	Ca	Calcium atom	¹S	K_h
22	Zn	Zinc atom	¹S	K_h
23	BeH	beryllium monohydride	²Σ	C_∞v
24	MgH	magnesium monohydride	²Σ	C_∞v
25	ZnH⁺	Zinc, protonated
26	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
27	BeH₂⁺	Beryllium dihydride cation
28	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
29	B	Boron atom	²P	K_h
30	B	Boron atom	⁴P	K_h
31	B⁺	Boron atom cation	¹S	K_h
32	Al	Aluminum atom	²P	K_h
33	Al^-	Aluminum atom anion	³P	K_h
34	Al⁺	Aluminum atom cation	¹S	K_h
35	Ga	Gallium atom	²P
36	Ga^-	Gallium atom anion	³P	O_h
37	Ga⁺	Gallium atom cation	¹S
38	BH	Boron monohydride	¹Σ	C_∞v
39	AlH	aluminum monohydride	¹Σ	C_∞v
40	GaH	Gallium monohydride	¹Σ	C_∞v
41	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
42	BH₂	boron dihydride	²A₁	C_2v
43	AlH₂	aluminum dihydride	²A₁	C_2v
44	BH₃	boron trihydride	¹A₁^'	D_3h
45	BH₃⁺	boron trihydride cation	²B₂	C_2v
46	BH₃⁺	boron trihydride cation		C_2v
47	AlH₃	aluminum trihydride	¹A₁^'	D_3h
48	AlH₃^-	aluminum trihydride anion		C_3v
49	BH₄^-	borohydride anion	¹A₁	T_d
50	C	Carbon atom	³P₀	K_h
51	C	Carbon atom	³P₁	K_h
52	C⁺	Carbon atom cation	²P	K_h
53	Si	Silicon atom	³P	K_h
54	Si	Silicon atom	¹S	K_h
55	Si^-	Silicon atom anion	⁴S	K_h
56	Si⁺	Silicon atom cation	²P	K_h
57	Ge	Germanium atom	³P	K_h
58	Ge^-	Germanium anion	⁴S	K_h
59	Ge⁺	Germanium cation	²P	K_h
60	CH	Methylidyne	²Π_1/2	C_∞v
61	SiH	Silylidyne	²Π	C_∞v
62	GeH	germylidene	²Π	C_∞v
63	CH₂	Methylene	³B₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	SiH₂	silicon dihydride	¹A₁	C_2v
66	SiH₂	silicon dihydride	³B₁	C_2v
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	SiH₃	Silyl radical	²A₁	C_3v
70	GeH₃	Germyl radical	²A₁	C_3v
71	GeH₃⁺	germyl cation	¹A₁^'	D_3h
72	CH₄	Methane	¹A₁	T_d
73	SiH₂D₂	silane-d2
74	SiH₄	Silane	¹A₁	T_d
75	SiH₅⁺	Silane, protonated
76	N	Nitrogen atom	⁴S	K_h
77	N⁺	Nitrogen atom cation	³P	K_h
78	P	Phosphorus atom	⁴S	K_h
79	As	Arsenic atomic	⁴S	K_h
80	As^-	Arsenic anion	³P	K_h
81	As⁺	Arsenic cation	³P	K_h
82	NH	Imidogen	³Σ^-	C_∞v
83	PH	phosphorus monohydride	³Σ^-	C_∞v
84	AsH	Arsenic monohydride	³Σ	C_∞v
85	ND₂	Amidogen-d2	²B₁	C_2v
86	NH₂	Amino radical	²B₁	C_2v
87	NH₂⁺	Amino cation	³B₁	C_2v
88	NH₂⁺	Amino cation	¹A₁	C_2v
89	PH₂	Phosphino radical	²B₁	C_2v
90	AsH₂	Arsenic dihydride	²A₁	C_2v
91	ND₃	Ammonia-d3	¹A₁	C_3v
92	NH₃	Ammonia	¹A₁	C_3v
93	PH₃	Phosphine	¹A₁	C_3v
94	PH₃⁺	Phosphine cation	²A₁	C_3v
95	AsH₃	Arsine	¹A₁	C_3v
96	AsH₃⁺	Arsine cation	²A₁	C_3v
97	AsH₄⁺	Arsonium
98	NH₄	Ammonium radical
99	PH₄	Phosphoranyl radical
100	O	Oxygen atom	³S	K_h
101	O⁺	Oxygen atom cation	⁴S	K_h
102	S	Sulfur atom	³P	K_h
103	S	Sulfur atom
104	Se	Selenium atom	³P	K_h
105	Se^-	Selenium atom anion	²P	K_h
106	Se⁺	Selenium atom cation	⁴S	K_h
107	DO	Hydroxyl-d	²Π	C_∞v
108	OH	Hydroxyl radical	²Π	C_∞v
109	OH⁺	hydoxyl cation	³Σ	C_∞v
110	DS	Mercapto-d	²Π	C_∞v
111	HS	Mercapto radical	²Π	C_∞v
112	HS⁺	sulfur monohydride cation	³Σ	C_∞v
113	HSe	Selenium monohydride	²Π	C_∞v
114	HSe^-	selenium monohydride anion	¹Σ	C_∞v
115	HSe⁺	selenium monohydride cation	³Σ	C_∞v
116	D₂O	Deuterium oxide	¹A₁	C_2v
117	H₂O	Water	¹A₁	C_2v
118	H₂O^-	water anion	²A₁	C_2v
119	H₂O^-	water anion	²A^'	C_s
120	H₂O⁺	water cation	²B₁	C_2v
121	HDO	Water-d1	¹A₁	C_2v
122	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
123	H₂S	Hydrogen sulfide	¹A₁	C_2v
124	H₂Se	Hydrogen selenide	¹A₁	C_2v
125	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
126	H₃S⁺	Sulfonium cation	¹A₁	C_3v
127	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
128	F	Fluorine atom	²P	K_h
129	F⁺	Fluorine atom cation	³S	K_h
130	Cl	Chlorine atom	²P	K_h
131	Cl⁺	Chlorine atom cation	³P	K_h
132	Br	Bromine atom	²P	K_h
133	Br^-	Bromine atom anion	¹S	K_h
134	Br⁺	Bromine atom cation	³P	K_h
135	I	Iodine atom	²P	K_h
136	DF	Hydrofluoric acid-d	¹Σ	C_∞v
137	HF	Hydrogen fluoride	¹Σ	C_∞v
138	HF^-	hydrogen fluoride anion	²Σ	C_∞v
139	HF⁺	hydrogen fluoride cation	²Π	C_∞v
140	DCl	Hydrochloric acid-d	¹Σ	C_∞v
141	HCl	Hydrogen chloride	¹Σ	C_∞v
142	HCl^-	hydrogen chloride anion	²Σ	C_∞v
143	HCl⁺	hydrogen chloride cation	²Π	C_∞v
144	HBr	hydrogen bromide	¹Σ	C_∞v
145	HBr^-	hydrogen bromide anion	²Σ	C_∞v
146	HBr⁺	hydrogen bromide cation	²Π	C_∞v
147	HI⁺	Hydrogen iodide cation
148	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
149	H₂I⁺	Iodonium
150	Ne	Neon atom	¹S	K_h
151	Ne	Neon atom
152	Ne⁺	Neon atom cation	²P	K_h
153	Ar	Argon atom	¹S	K_h
154	Kr	Krypton atom	¹S	K_h
155	Kr⁺	Krypton cation	²P	K_h
156	HeLi⁺	Helium Lithium cation
157	ArH⁺	Argon hydride cation	¹Σ	C_∞v
158	Li₂	Lithium diatomic	¹Σ_g	D_∞v
159	NaLi	lithium sodium	¹Σ	C_∞v
160	Na₂	Sodium diatomic	¹Σ_g	D_∞h
161	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
162	K₂	Potassium diatomic	¹Σ_g	D_∞h
163	Be₂	Beryllium diatomic	³Π_g	D_∞h
164	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
165	LiAl	Lithium Aluminum
166	Al₂	Aluminum diatomic	³Σ_g	D_∞h
167	HBBH	Diborane(2)	³Σ_G	D_∞h
168	B₂H₆⁺	Diborane cation
169	CaC	Calcium monocarbide
170	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
171	Si₂	Silicon diatomic	³Σ_g	D_∞h
172	GeC	Germanium monocarbide	¹Σ	C_∞v
173	SiGe	Silicon Germanium
174	C₂H	Ethynyl radical	²Σ	C_∞v
175	C₂H₂	Acetylene	¹Σ_g	D_∞h
176	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
177	C₂H₂⁺	acetylene cation
178	H₂CC^-	vinylidene anion
179	HCCH^-	acetylene anion
180	HCCH^-	acetylene anion
181	Si₂H₂	disilyne
182	Si₂H₂	disilyne
183	Si₂H₂	disilyne
184	Si₂H₂	disilyne
185	CH₃Li	methyl lithium	¹A₁	C_3v
186	CuCH₃	monomethyl copper	¹A₁	C_3v
187	C₂H₃	vinyl	²A^'	C_s
188	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
189	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
190	C₂H₄	Ethylene	¹A_g	D_2h
191	Si₂H₄	Disilene
192	Si₂H₄	Disilene
193	Si₂H₄	Disilene
194	C₂H₅	Ethyl radical	²A^'	C_s
195	C₂H₆	Ethane	¹A_1g	D_3d
196	CH₃SiH₃	methyl silane	¹A₁	C₃
197	Si₂H₆	disilane	¹E_u	D_3d
198	LiN	Lithium Nitride	³Σ	C_∞v
199	LiP	Lithium monophosphide
200	LiP	Lithium monophosphide
201	MgN	Magnesium Nitride
202	MgN	Magnesium Nitride
203	GaAs	Gallium arsenide	³Π
204	GaAs	Gallium arsenide	¹Σ
205	CN	Cyano radical	²Σ	C_∞v
206	CP	Carbon monophosphide	²Σ	C_∞v
207	SiP	Silicon monophosphide	²Π	C_∞v
208	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
209	N₂	Nitrogen diatomic
210	PN	Phosphorus mononitride	¹Σ	C_∞v
211	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
212	HCN	Hydrogen cyanide	¹Σ	C_∞v
213	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
214	HNC⁺	hydrogen isocyanide cation
215	HCP	Phosphaethyne	¹Σ	C_∞v
216	HCP⁺	Phosphaethyne cation
217	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
218	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
219	LiNH₂	lithium amide
220	H₂NN	Isodiazene
221	N₂H₂	(E)-diazene	¹A_g	C_2h
222	CH₂NH	Methanimine	¹A^'	C_s
223	CH₂NH⁺	Methanimine cation
224	CHNH₂	aminomethylene
225	CHNH₂⁺	Aminocarbene cation
226	CH₂PH	Phosphaethene	¹A^'	C_s
227	BH₂NH₂	Boranamine
228	N₂H₄	Hydrazine	¹A	C₂
229	P₂H₄	Diphosphine	¹A	C₂
230	CH₃NH₂	methyl amine	¹A^'	C_s
231	CH₃PH₂	Methyl phosphine	¹A^'	C_s
232	SiH₃NH₂	Silane, amino
233	BH₃PH₃	borane phosphine
234	N₂H₇⁺	ammonia ammonium dimer
235	LiO	lithium oxide	²Σ	C_∞v
236	NaO	sodium monoxide	²Σ	C_∞v
237	CuO	Copper Monoxide	²Π	C_∞v
238	LiSe	Lithium monoselenide
239	BeO	beryllium oxide	¹Σ	C_∞v
240	BeS	beryllium sulfide	¹Σ	C_∞v
241	MgO	magnesium oxide	¹Σ⁺	C_∞v
242	CaO	Calcium monoxide	¹Σ	C_∞v
243	MgS	magnesium sulfide	¹Σ	C_∞v
244	BO	boron monoxide	²Σ	C_∞v
245	BS	boron sulfide	²Σ	C_∞v
246	AlS	Aluminum sulfide	²Σ	C_∞v
247	GaO	Gallium monoxide	²Σ	C_∞v
248	GaS	Gallium monosulfide
249	CO	Carbon monoxide	¹Σ	C_∞v
250	CO⁺	carbon monoxide cation	²Σ	C_∞v
251	CS	carbon monosulfide	¹Σ	C_∞v
252	SiO	Silicon monoxide	¹Σ	C_∞v
253	SiS	silicon monosulfide	¹Σ	C_∞v
254	CSe	Carbon monoselenide	¹Σ	C_∞v
255	GeO	Germanium monoxide	¹Σ	C_∞v
256	SiSe	Silicon Monoselenide
257	SiSe⁺	Silicon Monoselenide cation
258	GeSe	Germanium monoselenide
259	NO	Nitric oxide	²Π	C_∞v
260	NO^-	nitric oxide anion	³Σ	C_∞v
261	NS	Mononitrogen monosulfide	²Π	C_∞v
262	PO	Phosphorus monoxide	²Π	C_∞v
263	PS	phosphorus sulfide	²Σ	C_∞v
264	O₂	Oxygen diatomic	³Σ_g	D_∞h
265	O₂^--	dioxygen dianion
266	SO	Sulfur monoxide	³Σ	C_∞v
267	SO	Sulfur monoxide	¹Σ	C_∞v
268	SO⁺	sulfur monoxide cation	²Π	C_∞v
269	S₂	Sulfur diatomic	³Σ_g	D_∞h
270	SeO	Selenium monoxide	³Σ	C_∞v
271	SeS	Selenium monosulfide	³Σ	C_∞v
272	Se₂	Selenium diatomic	³Σ_g	D_∞h
273	LiOH	lithium hydroxide	¹Σ	C_∞v
274	NaOH	sodium hydroxide	¹Σ	C_∞v
275	BeOH	beryllium monohydroxide	²A^'	C_s
276	MgOH	magnesium hydroxide	²A^'	C_s
277	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
278	HBO	Boron hydride oxide	¹Σ	C_∞v
279	HBS	hydrogen boron sulfide	¹Σ	C_∞v
280	COH	Hydroxymethylidyne
281	HCO	Formyl radical	²A^'	C_s
282	HCO⁺	Formyl cation	¹Σ	C_∞v
283	HNO	Nitrosyl hydride	¹A^'	C_s
284	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
285	HO₂	Hydroperoxy radical	²A^"	C_s
286	HSO⁺	Sulfur Monoxide, S-protonated
287	SOH	Sulfur Hydroxide
288	SOH⁺	Sulfur Monoxide, protonated
289	H₂CO	Formaldehyde	¹A₁	C_2v
290	H₂CO^-	formaldehyde anion	²A^'	C_s
291	H₂CO⁺	formaldehyde cation	²B₂	C_2v
292	H₂CS	Thioformaldehyde	¹A₁	C_2v
293	H₂CS^-	thioformaldehyde anion
294	H₂CS^-	thioformaldehyde anion
295	H₂CSe	Selenoformaldehyde
296	H₂O₂	Hydrogen peroxide	¹A	C₂
297	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
298	H₂OO	water oxide
299	HOSH	hydrogen thioperoxide
300	H₂S₂	Disulfane	¹A	C₂
301	H₂Se₂	hydrogen diselenide
302	CH₂OH	Hydroxymethyl radical	²A	C₁
303	NH₂OH	hydroxylamine	¹A^'	C_s
304	NH₂OH⁺	Hydroxylamine cation
305	NH₂SH	Thiohydroxylamine
306	NH₂SH	Thiohydroxylamine
307	NH₃S	sulfidoazane
308	CH₃OH	Methyl alcohol	¹A^'	C_s
309	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
310	CH₃SH	Methanethiol	¹A^'	C_s
311	SiH₃OH	silanol
312	NH₂OH₂⁺	protonated hydroxylamine
313	NH₃OH⁺	N-protonated hydroxylamine
314	LiF	lithium fluoride	¹Σ	C_∞v
315	LiCl	lithium chloride	¹Σ	C_∞v
316	NaF	sodium fluoride	¹Σ	C_∞v
317	NaF⁺	sodium fluoride cation	²Σ	C_∞v
318	NaCl	Sodium Chloride	¹Σ	C_∞v
319	CuF	Copper monofluoride	¹Σ	C_∞v
320	LiBr	Lithium Bromide	¹Σ	C_∞v
321	CuCl	Copper monochloride	¹Σ	C_∞v
322	NaBr	Sodium Bromide	¹Σ	C_∞v
323	LiI	Lithium Iodide
324	NaI	Sodium Iodide
325	LiF⁺	lithium fluoride cation	²Π	C_∞v
326	BeF	Beryllium monofluoride	²Σ	C_∞v
327	BeCl	beryllium monochloride	²Σ	C_∞v
328	MgF	Magnesium monofluoride	²Σ	C_∞v
329	MgCl	magnesium monochloride	²Σ	C_∞v
330	CaBr	Calcium monobromide
331	BF	Boron monofluoride	¹Σ	C_∞v
332	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
333	BCl	boron monochloride	¹Σ	C_∞v
334	GaF	Gallium monofluoride	¹Σ	C_∞v
335	AlBr	Aluminum monobromide
336	GaCl	Gallium monochloride	¹Σ_G	C_∞v
337	GaBr	Gallium monobromide
338	CF	Fluoromethylidyne	²Π	C_∞v
339	CCl	carbon monochloride	²Π	C_∞v
340	SiF	silicon monofluoride	²Π	C_∞v
341	SiCl	Clorosilylidyne	²Π	C_∞v
342	GeF	Germanium monofluoride	²Π	C_∞v
343	GeCl	Germanium monochloride	²Π	C_∞v
344	GeCl⁺	Germanium monochloride cation
345	SiBr	Silicon monobromide	²Π	C_∞v
346	SiBr⁺	Silicon monobromide cation
347	NF	nitrogen fluoride	³Σ	C_∞v
348	NCl	nitrogen monochloride	³Σ	C_∞v
349	PF	phosphorus monofluoride	³Σ	C_∞v
350	PCl	phosphorus chloride	³Σ	C_∞v
351	PBr	Phosphorus monobromide
352	FO	Oxygen monofluoride	²Π	C_∞v
353	ClO	Monochlorine monoxide	²Π	C_∞v
354	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
355	SF	Monosulfur monofluoride	²Π	C_∞v
356	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
357	SCl	sulfur monochloride	²Π	C_∞v
358	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
359	BrO	Bromine monoxide	²Π	C_∞v
360	BrO⁺	Bromine monoxide cation
361	SBr	Sulfur monobromide radical
362	SBr⁺	Sulfur monobromide cation
363	SeBr	Selenium monobromide
364	BrCl	Bromine monochloride	¹Σ	C_∞v
365	F₂	Fluorine diatomic	¹Σ_g	D_∞h
366	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
367	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
368	ClF⁺	clorine monofluoride cation	²Π	C_∞v
369	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
370	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
371	BrF	Bromine monofluoride	¹Σ	C_∞v
372	IF	Iodine monofluoride	¹Σ	C_∞v
373	Br₂	Bromine diatomic	¹Σ_g	D_∞h
374	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
375	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
376	ICl	Iodine monochloride	¹Σ	C_∞v
377	IBr	Iodine monobromide	¹Σ	C_∞v
378	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
379	HCF	Fluoromethylene	¹A^'	C_s
380	HCF	Fluoromethylene	³A^"	C_s
381	HSiF	fluorosilylene
382	HSiCl	Chlorosilylene
383	HSiBr	monobromosilylene
384	HOF	Hypofluorous acid	¹A^'	C_s
385	DOCl	Hypochlorous acid-d	¹A^'	C_s
386	HOCl	hypochlorous acid	¹A^'	C_s
387	HOCl⁺	hypochlorous acid cation
388	ClFH⁺	Chlorine fluoride, F-protonated
389	FClH⁺	Chlorine fluoride, Cl-protonated
390	CH₂Br	bromomethyl radical
391	CH₂F⁺	fluoromethyl cation
392	CH₂Cl⁺	chloromethyl cation
393	CH₂Cl	chloromethyl radical	²A^'	C_s
394	CH₂Cl	chloromethyl radical	²B₁	C_2v
395	NH₂Cl	chloramine	¹A^'	C_s
396	CH₃F⁺	methyl fluoride cation
397	CH₃F	Methyl fluoride	¹A₁	C_3v
398	CH₃Cl	Methyl chloride	¹A₁	C_3v
399	CH₃Cl⁺	Methyl chloride cation
400	SiH₃F	monofluorosilane	¹A₁	C_3v
401	SiH₃Cl	chlorosilane	¹A₁	C₁
402	CH₃Br	methyl bromide	¹A₁	C_3v
403	GeH₃F	monofluorogermane
404	GeH₃Cl	monochlorogermane
405	NH₃Cl⁺	protonated monochloroammonia
406	CH₃ClH⁺	methyl chloride, protonated
407	NH₄Cl	Ammonium chloride
408	LiNe⁺	Lithium Neon cation
409	Ar₂	Argon diatomic	¹S_g	D_∞h
410	C₃	carbon trimer	¹Σ_g	D_∞h
411	C₃	carbon trimer	¹A₁	C_2v
412	SiC₂	Silicon dicarbide
413	C₃H₄	cyclopropene	¹A₁	C_2v
414	CH₂CCH₂	allene	¹A₁	D_2d
415	CH₃CCH	propyne	¹A^'	C_3v
416	C₃H₅	Allyl radical	²A₂	C_2v
417	C₃H₆	Cyclopropane	¹A₁^'	D_3h
418	CH₂CHCH₃	Propene	¹A^'	C_s
419	C₃H₇	n-Propyl radical	²A^"	C₁
420	Si₃H₈	trisilane
421	AlCN	Aluminum monocyanide
422	AlNC	Aluminum isocyanide
423	CNN	Diazocarbene
424	HN₃	hydrogen azide	¹A^'	C_s
425	HN₃⁺	Hydrazoic acid cation
426	HNCNH	diiminomethane	¹A	C₂
427	HNNNH⁺	1,2-Triazadienium
428	NH₂NN⁺	hydrazoic acid, protonated
429	CH₃CN	Acetonitrile	¹A₁	C_3v
430	CH₃CN^-	acetonitrile anion	²E	C_3v
431	CH₃CN^-	acetonitrile anion	²A^'	C_s
432	CHNCH₂	2H-Azirine
433	CHNHCH	1H-Azirine
434	H₂CCNH	Ethenimine
435	H₂CNCH	methyleneaminomethylene
436	HCCNH₂	Ethynamine
437	HCNCH₂⁺	2H-Azirine cation
438	NH₂CNH⁺	cyanamide, cn protonated
439	NH₃CN⁺	cyanamide, amine protonated
440	CH₃CH₂NH₂	Ethylamine
441	Na₂S	Sodium sulfide
442	Na₂S	Sodium sulfide
443	LiO₂	Lithium dioxide
444	NaO₂	Sodium superoxide
445	CCO	Dicarbon monoxide	³Σ	C_∞v
446	NCO	isocyanato radical	²Π	C_∞v
447	N₂O	Nitrous oxide	¹Σ	C_∞v
448	CO₂	Carbon dioxide	¹Σ_g	D_∞h
449	OCS	Carbonyl sulfide	¹Σ	C_∞v
450	CS₂	Carbon disulfide	¹Σ_g	D_∞h
451	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
452	OCSe	Carbonyl selenide	¹Σ	C_∞v
453	SCSe	Carbon sulfide selenide
454	NSO	sulfinyl amidogen
455	SNO	Nitrogen oxide sulfide
456	O₃	Ozone	¹A₁	C_s
457	SO₂	Sulfur dioxide	¹A₁	C_2v
458	SSO	Disulfur monoxide	¹A^'	C_s
459	S₃	Sulfur trimer	¹A₁	C_2v
460	S₃	Sulfur trimer
461	SeO₂	Selenium dioxide	¹A₁	C_2v
462	HCCO	ketenyl radical	²Π	C_∞v
463	HCCO	ketenyl radical	²A^"	C_s
464	HCNO	fulminic acid	¹Σ	C_∞v
465	HNCS	Isothiocyanic acid
466	HSCN	thiocyanic acid	¹A^'	C_s
467	HOCO	Hydrocarboxyl radical	¹A^'	cis
468	HOCO	Hydrocarboxyl radical	¹A^'	trans
469	O₃H⁺	protonated ozone	¹A^'	C_s
470	O₃H⁺	protonated ozone
471	C₂H₂O	Oxirene	¹A₁	C_2v
472	CH₂CO	Ketene	¹A₁	C_2v
473	CH₂CS	Thioketene
474	Be(OH)₂	Beryllium hydroxide
475	Be(OH)₂	Beryllium hydroxide
476	HCOOH	Formic acid
477	BH₃CO	Borane carbonyl	¹A₁	C_3v
478	CH₃CO	Acetyl radical	²A^'	C_s
479	CHSNH₂	thioformamide
480	NHCHSH	Methanimidothioic acid
481	C₂H₄O	Ethylene oxide	¹A₁	C_2v
482	C₂H₄O⁺	ethylene oxide cation
483	CH₃CHO	Acetaldehyde	¹A^'	C_s
484	CH₃CHO⁺	acetaldehyde cation
485	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
486	C₂H₄S	Thiirane	¹A₁	C_2v
487	CH₂CHSH	Ethenethiol
488	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
489	NH₂CHOH⁺	Formamide, O-protonated
490	CH₃SSH	Hydrogen methyl disulfide
491	HSCH₂SH	Methanedithiol
492	NH₂CH₂OH	aminomethanol
493	CH₃CH₂SH	ethanethiol	¹A^'	C_s
494	CH₃CH₂SH	ethanethiol	¹A	C₁
495	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
496	CH₃SCH₃⁺	dimethyl sulfide cation
497	BrCN	Cyanogen bromide	¹Σ	C_∞v
498	ICN	Cyanogen iodide	¹Σ	C_∞v
499	FBO	Boron monofluoride monoxide
500	BeBr₂	Beryllium bromide

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

Lithium atom

²S

K_h

Sodium atom

²S

K_h

Potassium atom

²S

K_h

Copper atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

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

³B₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

³Σ^-

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

ND₂

Amidogen-d2

²B₁

C_2v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

PH₂

Phosphino radical

²B₁

C_2v

AsH₂

Arsenic dihydride

²A₁

C_2v

ND₃

Ammonia-d3

¹A₁

C_3v

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

100

Oxygen atom

³S

K_h

101

O⁺

Oxygen atom cation

⁴S

K_h

102

Sulfur atom

³P

K_h

103

Sulfur atom

104

Selenium atom

³P

K_h

105

Se^-

Selenium atom anion

²P

K_h

106

Se⁺

Selenium atom cation

⁴S

K_h

107

Hydroxyl-d

²Π

C_∞v

108

Hydroxyl radical

²Π

C_∞v

109

OH⁺

hydoxyl cation

³Σ

C_∞v

110

Mercapto-d

²Π

C_∞v

111

Mercapto radical

²Π

C_∞v

112

HS⁺

sulfur monohydride cation

³Σ

C_∞v

113

HSe

Selenium monohydride

²Π

C_∞v

114

HSe^-

selenium monohydride anion

¹Σ

C_∞v

115

HSe⁺

selenium monohydride cation

³Σ

C_∞v

116

D₂O

Deuterium oxide

¹A₁

C_2v

117

H₂O

Water

¹A₁

C_2v

118

H₂O^-

water anion

²A₁

C_2v

119

H₂O^-

water anion

²A^'

C_s

120

H₂O⁺

water cation

²B₁

C_2v

121

HDO

Water-d1

¹A₁

C_2v

122

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

123

H₂S

Hydrogen sulfide

¹A₁

C_2v

124

H₂Se

Hydrogen selenide

¹A₁

C_2v

125

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

126

H₃S⁺

Sulfonium cation

¹A₁

C_3v

127

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

128

Fluorine atom

²P

K_h

129

F⁺

Fluorine atom cation

³S

K_h

130

Chlorine atom

²P

K_h

131

Cl⁺

Chlorine atom cation

³P

K_h

132

Bromine atom

²P

K_h

133

Br^-

Bromine atom anion

¹S

K_h

134

Br⁺

Bromine atom cation

³P

K_h

135

Iodine atom

²P

K_h

136

Hydrofluoric acid-d

¹Σ

C_∞v

137

Hydrogen fluoride

¹Σ

C_∞v

138

HF^-

hydrogen fluoride anion

²Σ

C_∞v

139

HF⁺

hydrogen fluoride cation

²Π

C_∞v

140

DCl

Hydrochloric acid-d

¹Σ

C_∞v

141

HCl

Hydrogen chloride

¹Σ

C_∞v

142

HCl^-

hydrogen chloride anion

²Σ

C_∞v

143

HCl⁺

hydrogen chloride cation

²Π

C_∞v

144

HBr

hydrogen bromide

¹Σ

C_∞v

145

HBr^-

hydrogen bromide anion

²Σ

C_∞v

146

HBr⁺

hydrogen bromide cation

²Π

C_∞v

147

HI⁺

Hydrogen iodide cation

148

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

149

H₂I⁺

Iodonium

150

Neon atom

¹S

K_h

151

Neon atom

152

Ne⁺

Neon atom cation

²P

K_h

153

Argon atom

¹S

K_h

154

Krypton atom

¹S

K_h

155

Kr⁺

Krypton cation

²P

K_h

156

HeLi⁺

Helium Lithium cation

157

ArH⁺

Argon hydride cation

¹Σ

C_∞v

158

Li₂

Lithium diatomic

¹Σ_g

D_∞v

159

NaLi

lithium sodium

¹Σ

C_∞v

160

Na₂

Sodium diatomic

¹Σ_g

D_∞h

161

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

162

K₂

Potassium diatomic

¹Σ_g

D_∞h

163

Be₂

Beryllium diatomic

³Π_g

D_∞h

164

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

165

LiAl

Lithium Aluminum

166

Al₂

Aluminum diatomic

³Σ_g

D_∞h

167

HBBH

Diborane(2)

³Σ_G

D_∞h

168

B₂H₆⁺

Diborane cation

169

CaC

Calcium monocarbide

170

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

171

Si₂

Silicon diatomic

³Σ_g

D_∞h

172

GeC

Germanium monocarbide

¹Σ

C_∞v

173

SiGe

Silicon Germanium

174

C₂H

Ethynyl radical

²Σ

C_∞v

175

C₂H₂

Acetylene

¹Σ_g

D_∞h

176

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

177

C₂H₂⁺

acetylene cation

178

H₂CC^-

vinylidene anion

179

HCCH^-

acetylene anion

180

HCCH^-

acetylene anion

181

Si₂H₂

disilyne

182

Si₂H₂

disilyne

183

Si₂H₂

disilyne

184

Si₂H₂

disilyne

185

CH₃Li

methyl lithium

¹A₁

C_3v

186

CuCH₃

monomethyl copper

¹A₁

C_3v

187

C₂H₃

vinyl

²A^'

C_s

188

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

189

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

190

C₂H₄

Ethylene

¹A_g

D_2h

191

Si₂H₄

Disilene

192

Si₂H₄

Disilene

193

Si₂H₄

Disilene

194

C₂H₅

Ethyl radical

²A^'

C_s

195

C₂H₆

Ethane

¹A_1g

D_3d

196

CH₃SiH₃

methyl silane

¹A₁

C₃

197

Si₂H₆

disilane

¹E_u

D_3d

198

LiN

Lithium Nitride

³Σ

C_∞v

199

LiP

Lithium monophosphide

200

LiP

Lithium monophosphide

201

MgN

Magnesium Nitride

202

MgN

Magnesium Nitride

203

GaAs

Gallium arsenide

³Π

204

GaAs

Gallium arsenide

¹Σ

205

Cyano radical

²Σ

C_∞v

206

Carbon monophosphide

²Σ

C_∞v

207

SiP

Silicon monophosphide

²Π

C_∞v

208

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

209

N₂

Nitrogen diatomic

210

Phosphorus mononitride

¹Σ

C_∞v

211

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

212

HCN

Hydrogen cyanide

¹Σ

C_∞v

213

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

214

HNC⁺

hydrogen isocyanide cation

215

HCP

Phosphaethyne

¹Σ

C_∞v

216

HCP⁺

Phosphaethyne cation

217

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

218

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

219

LiNH₂

lithium amide

220

H₂NN

Isodiazene

221

N₂H₂

(E)-diazene

¹A_g

C_2h

222

CH₂NH

Methanimine

¹A^'

C_s

223

CH₂NH⁺

Methanimine cation

224

CHNH₂

aminomethylene

225

CHNH₂⁺

Aminocarbene cation

226

CH₂PH

Phosphaethene

¹A^'

C_s

227

BH₂NH₂

Boranamine

228

N₂H₄

Hydrazine

¹A

C₂

229

P₂H₄

Diphosphine

¹A

C₂

230

CH₃NH₂

methyl amine

¹A^'

C_s

231

CH₃PH₂

Methyl phosphine

¹A^'

C_s

232

SiH₃NH₂

Silane, amino

233

BH₃PH₃

borane phosphine

234

N₂H₇⁺

ammonia ammonium dimer

235

LiO

lithium oxide

²Σ

C_∞v

236

NaO

sodium monoxide

²Σ

C_∞v

237

CuO

Copper Monoxide

²Π

C_∞v

238

LiSe

Lithium monoselenide

239

BeO

beryllium oxide

¹Σ

C_∞v

240

BeS

beryllium sulfide

¹Σ

C_∞v

241

MgO

magnesium oxide

¹Σ⁺

C_∞v

242

CaO

Calcium monoxide

¹Σ

C_∞v

243

MgS

magnesium sulfide

¹Σ

C_∞v

244

boron monoxide

²Σ

C_∞v

245

boron sulfide

²Σ

C_∞v

246

AlS

Aluminum sulfide

²Σ

C_∞v

247

GaO

Gallium monoxide

²Σ

C_∞v

248

GaS

Gallium monosulfide

249

Carbon monoxide

¹Σ

C_∞v

250

CO⁺

carbon monoxide cation

²Σ

C_∞v

251

carbon monosulfide

¹Σ

C_∞v

252

SiO

Silicon monoxide

¹Σ

C_∞v

253

SiS

silicon monosulfide

¹Σ

C_∞v

254

CSe

Carbon monoselenide

¹Σ

C_∞v

255

GeO

Germanium monoxide

¹Σ

C_∞v

256

SiSe

Silicon Monoselenide

257

SiSe⁺

Silicon Monoselenide cation

258

GeSe

Germanium monoselenide

259

Nitric oxide

²Π

C_∞v

260

NO^-

nitric oxide anion

³Σ

C_∞v

261

Mononitrogen monosulfide

²Π

C_∞v

262

Phosphorus monoxide

²Π

C_∞v

263

phosphorus sulfide

²Σ

C_∞v

264

O₂

Oxygen diatomic

³Σ_g

D_∞h

265

O₂^--

dioxygen dianion

266

Sulfur monoxide

³Σ

C_∞v

267

Sulfur monoxide

¹Σ

C_∞v

268

SO⁺

sulfur monoxide cation

²Π

C_∞v

269

S₂

Sulfur diatomic

³Σ_g

D_∞h

270

SeO

Selenium monoxide

³Σ

C_∞v

271

SeS

Selenium monosulfide

³Σ

C_∞v

272

Se₂

Selenium diatomic

³Σ_g

D_∞h

273

LiOH

lithium hydroxide

¹Σ

C_∞v

274

NaOH

sodium hydroxide

¹Σ

C_∞v

275

BeOH

beryllium monohydroxide

²A^'

C_s

276

MgOH

magnesium hydroxide

²A^'

C_s

277

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

278

HBO

Boron hydride oxide

¹Σ

C_∞v

279

HBS

hydrogen boron sulfide

¹Σ

C_∞v

280

COH

Hydroxymethylidyne

281

HCO

Formyl radical

²A^'

C_s

282

HCO⁺

Formyl cation

¹Σ

C_∞v

283

HNO

Nitrosyl hydride

¹A^'

C_s

284

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

285

HO₂

Hydroperoxy radical

²A^"

C_s

286

HSO⁺

Sulfur Monoxide, S-protonated

287

SOH

Sulfur Hydroxide

288

SOH⁺

Sulfur Monoxide, protonated

289

H₂CO

Formaldehyde

¹A₁

C_2v

290

H₂CO^-

formaldehyde anion

²A^'

C_s

291

H₂CO⁺

formaldehyde cation

²B₂

C_2v

292

H₂CS

Thioformaldehyde

¹A₁

C_2v

293

H₂CS^-

thioformaldehyde anion

294

H₂CS^-

thioformaldehyde anion

295

H₂CSe

Selenoformaldehyde

296

H₂O₂

Hydrogen peroxide

¹A

C₂

297

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

298

H₂OO

water oxide

299

HOSH

hydrogen thioperoxide

300

H₂S₂

Disulfane

¹A

C₂

301

H₂Se₂

hydrogen diselenide

302

CH₂OH

Hydroxymethyl radical

²A

C₁

303

NH₂OH

hydroxylamine

¹A^'

C_s

304

NH₂OH⁺

Hydroxylamine cation

305

NH₂SH

Thiohydroxylamine

306

NH₂SH

Thiohydroxylamine

307

NH₃S

sulfidoazane

308

CH₃OH

Methyl alcohol

¹A^'

C_s

309

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

310

CH₃SH

Methanethiol

¹A^'

C_s

311

SiH₃OH

silanol

312

NH₂OH₂⁺

protonated hydroxylamine

313

NH₃OH⁺

N-protonated hydroxylamine

314

LiF

lithium fluoride

¹Σ

C_∞v

315

LiCl

lithium chloride

¹Σ

C_∞v

316

NaF

sodium fluoride

¹Σ

C_∞v

317

NaF⁺

sodium fluoride cation

²Σ

C_∞v

318

NaCl

Sodium Chloride

¹Σ

C_∞v

319

CuF

Copper monofluoride

¹Σ

C_∞v

320

LiBr

Lithium Bromide

¹Σ

C_∞v

321

CuCl

Copper monochloride

¹Σ

C_∞v

322

NaBr

Sodium Bromide

¹Σ

C_∞v

323

LiI

Lithium Iodide

324

NaI

Sodium Iodide

325

LiF⁺

lithium fluoride cation

²Π

C_∞v

326

BeF

Beryllium monofluoride

²Σ

C_∞v

327

BeCl

beryllium monochloride

²Σ

C_∞v

328

MgF

Magnesium monofluoride

²Σ

C_∞v

329

MgCl

magnesium monochloride

²Σ

C_∞v

330

CaBr

Calcium monobromide

331

Boron monofluoride

¹Σ

C_∞v

332

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

333

BCl

boron monochloride

¹Σ

C_∞v

334

GaF

Gallium monofluoride

¹Σ

C_∞v

335

AlBr

Aluminum monobromide

336

GaCl

Gallium monochloride

¹Σ_G

C_∞v

337

GaBr

Gallium monobromide

338

Fluoromethylidyne

²Π

C_∞v

339

CCl

carbon monochloride

²Π

C_∞v

340

SiF

silicon monofluoride

²Π

C_∞v

341

SiCl

Clorosilylidyne

²Π

C_∞v

342

GeF

Germanium monofluoride

²Π

C_∞v

343

GeCl

Germanium monochloride

²Π

C_∞v

344

GeCl⁺

Germanium monochloride cation

345

SiBr

Silicon monobromide

²Π

C_∞v

346

SiBr⁺

Silicon monobromide cation

347

nitrogen fluoride

³Σ

C_∞v

348

NCl

nitrogen monochloride

³Σ

C_∞v

349

phosphorus monofluoride

³Σ

C_∞v

350

PCl

phosphorus chloride

³Σ

C_∞v

351

PBr

Phosphorus monobromide

352

Oxygen monofluoride

²Π

C_∞v

353

ClO

Monochlorine monoxide

²Π

C_∞v

354

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

355

Monosulfur monofluoride

²Π

C_∞v

356

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

357

SCl

sulfur monochloride

²Π

C_∞v

358

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

359

BrO

Bromine monoxide

²Π

C_∞v

360

BrO⁺

Bromine monoxide cation

361

SBr

Sulfur monobromide radical

362

SBr⁺

Sulfur monobromide cation

363

SeBr

Selenium monobromide

364

BrCl

Bromine monochloride

¹Σ

C_∞v

365

F₂

Fluorine diatomic

¹Σ_g

D_∞h

366

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

367

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

368

ClF⁺

clorine monofluoride cation

²Π

C_∞v

369

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

370

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

371

BrF

Bromine monofluoride

¹Σ

C_∞v

372

Iodine monofluoride

¹Σ

C_∞v

373

Br₂

Bromine diatomic

¹Σ_g

D_∞h

374

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

375

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

376

ICl

Iodine monochloride

¹Σ

C_∞v

377

IBr

Iodine monobromide

¹Σ

C_∞v

378

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

379

HCF

Fluoromethylene

¹A^'

C_s

380

HCF

Fluoromethylene

³A^"

C_s

381

HSiF

fluorosilylene

382

HSiCl

Chlorosilylene

383

HSiBr

monobromosilylene

384

HOF

Hypofluorous acid

¹A^'

C_s

385

DOCl

Hypochlorous acid-d

¹A^'

C_s

386

HOCl

hypochlorous acid

¹A^'

C_s

387

HOCl⁺

hypochlorous acid cation

388

ClFH⁺

Chlorine fluoride, F-protonated

389

FClH⁺

Chlorine fluoride, Cl-protonated

390

CH₂Br

bromomethyl radical

391

CH₂F⁺

fluoromethyl cation

392

CH₂Cl⁺

chloromethyl cation

393

CH₂Cl

chloromethyl radical

²A^'

C_s

394

CH₂Cl

chloromethyl radical

²B₁

C_2v

395

NH₂Cl

chloramine

¹A^'

C_s

396

CH₃F⁺

methyl fluoride cation

397

CH₃F

Methyl fluoride

¹A₁

C_3v

398

CH₃Cl

Methyl chloride

¹A₁

C_3v

399

CH₃Cl⁺

Methyl chloride cation

400

SiH₃F

monofluorosilane

¹A₁

C_3v

401

SiH₃Cl

chlorosilane

¹A₁

C₁

402

CH₃Br

methyl bromide

¹A₁

C_3v

403

GeH₃F

monofluorogermane

404

GeH₃Cl

monochlorogermane

405

NH₃Cl⁺

protonated monochloroammonia

406

CH₃ClH⁺

methyl chloride, protonated

407

NH₄Cl

Ammonium chloride

408

LiNe⁺

Lithium Neon cation

409

Ar₂

Argon diatomic

¹S_g

D_∞h

410

C₃

carbon trimer

¹Σ_g

D_∞h

411

C₃

carbon trimer

¹A₁

C_2v

412

SiC₂

Silicon dicarbide

413

C₃H₄

cyclopropene

¹A₁

C_2v

414

CH₂CCH₂

allene

¹A₁

D_2d

415

CH₃CCH

propyne

¹A^'

C_3v

416

C₃H₅

Allyl radical

²A₂

C_2v

417

C₃H₆

Cyclopropane

¹A₁^'

D_3h

418

CH₂CHCH₃

Propene

¹A^'

C_s

419

C₃H₇

n-Propyl radical

²A^"

C₁

420

Si₃H₈

trisilane

421

AlCN

Aluminum monocyanide

422

AlNC

Aluminum isocyanide

423

CNN

Diazocarbene

424

HN₃

hydrogen azide

¹A^'

C_s

425

HN₃⁺

Hydrazoic acid cation

426

HNCNH

diiminomethane

¹A

C₂

427

HNNNH⁺

1,2-Triazadienium

428

NH₂NN⁺

hydrazoic acid, protonated

429

CH₃CN

Acetonitrile

¹A₁

C_3v

430

CH₃CN^-

acetonitrile anion

²E

C_3v

431

CH₃CN^-

acetonitrile anion

²A^'

C_s

432

CHNCH₂

2H-Azirine

433

CHNHCH

1H-Azirine

434

H₂CCNH

Ethenimine

435

H₂CNCH

methyleneaminomethylene

436

HCCNH₂

Ethynamine

437

HCNCH₂⁺

2H-Azirine cation

438

NH₂CNH⁺

cyanamide, cn protonated

439

NH₃CN⁺

cyanamide, amine protonated

440

CH₃CH₂NH₂

Ethylamine

441

Na₂S

Sodium sulfide

442

Na₂S

Sodium sulfide

443

LiO₂

Lithium dioxide

444

NaO₂

Sodium superoxide

445

CCO

Dicarbon monoxide

³Σ

C_∞v

446

NCO

isocyanato radical

²Π

C_∞v

447

N₂O

Nitrous oxide

¹Σ

C_∞v

448

CO₂

Carbon dioxide

¹Σ_g

D_∞h

449

OCS

Carbonyl sulfide

¹Σ

C_∞v

450

CS₂

Carbon disulfide

¹Σ_g

D_∞h

451

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

452

OCSe

Carbonyl selenide

¹Σ

C_∞v

453

SCSe

Carbon sulfide selenide

454

NSO

sulfinyl amidogen

455

SNO

Nitrogen oxide sulfide

456

O₃

Ozone

¹A₁

C_s

457

SO₂

Sulfur dioxide

¹A₁

C_2v

458

SSO

Disulfur monoxide

¹A^'

C_s

459

S₃

Sulfur trimer

¹A₁

C_2v

460

S₃

Sulfur trimer

461

SeO₂

Selenium dioxide

¹A₁

C_2v

462

HCCO

ketenyl radical

²Π

C_∞v

463

HCCO

ketenyl radical

²A^"

C_s

464

HCNO

fulminic acid

¹Σ

C_∞v

465

HNCS

Isothiocyanic acid

466

HSCN

thiocyanic acid

¹A^'

C_s

467

HOCO

Hydrocarboxyl radical

¹A^'

cis

468

HOCO

Hydrocarboxyl radical

¹A^'

trans

469

O₃H⁺

protonated ozone

¹A^'

C_s

470

O₃H⁺

protonated ozone

471

C₂H₂O

Oxirene

¹A₁

C_2v

472

CH₂CO

Ketene

¹A₁

C_2v

473

CH₂CS

Thioketene

474

Be(OH)₂

Beryllium hydroxide

475

Be(OH)₂

Beryllium hydroxide

476

HCOOH

Formic acid

477

BH₃CO

Borane carbonyl

¹A₁

C_3v

478

CH₃CO

Acetyl radical

²A^'

C_s

479

CHSNH₂

thioformamide

480

NHCHSH

Methanimidothioic acid

481

C₂H₄O

Ethylene oxide

¹A₁

C_2v

482

C₂H₄O⁺

ethylene oxide cation

483

CH₃CHO

Acetaldehyde

¹A^'

C_s

484

CH₃CHO⁺

acetaldehyde cation

485

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

486

C₂H₄S

Thiirane

¹A₁

C_2v

487

CH₂CHSH

Ethenethiol

488

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

489

NH₂CHOH⁺

Formamide, O-protonated

490

CH₃SSH

Hydrogen methyl disulfide

491

HSCH₂SH

Methanedithiol

492

NH₂CH₂OH

aminomethanol

493

CH₃CH₂SH

ethanethiol

¹A^'

C_s

494

CH₃CH₂SH

ethanethiol

¹A

C₁

495

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

496

CH₃SCH₃⁺

dimethyl sulfide cation

497

BrCN

Cyanogen bromide

¹Σ

C_∞v

498

ICN

Cyanogen iodide

¹Σ

C_∞v

499

FBO

Boron monofluoride monoxide

500

BeBr₂

Beryllium bromide

501

CaBr₂

Calcium dibromide

502

CaF₂

Calcium difluoride

¹Σ_g

C_2v

503

FNO

Nitrosyl fluoride

¹A^'

C_s

504

ClNO

Nitrosyl chloride

¹A^'

C_s

505

OPCl

Phosphorus oxychloride

506

CF₂

Difluoromethylene

¹A₁

D_∞h

507

SiF₂

Silicon difluoride

¹A₁

C_2v

508

GeCl₂

Germanium dichloride

¹A₁

C_2v

509

FOO⁺

Fluorine dioxide cation

510

OClO

Chlorine dioxide

²B₁

D_∞h

511

OClO^-

Chlorine dioxide anion

¹A^'

C_s

512

BrOO

Bromine dioxide

513

PF₂

Phosphorus difluoride

514

PF₂⁺

Phosphorus difluoride cation

515

SF₂

sulfur difluoride

¹A₁

C_2v

516

SeF₂

Selenium difluoride

517

SeCl₂

Selenium Dichloride

518

SBr₂

Sulfur dibromide

519

SeBr₂

Selenium dibromide

520

Br₃^-

tribromide anion

521

SFCl

Sulfur chloride fluoride

522

HCCF

Fluoroacetylene

¹Σ

C_∞v

523

CHF₂

difluoromethyl radical

²A

C_s

524

CHF₂⁺

difluoromethyl cation

525

CHFCl

Chlorofluoromethyl radical

526

CHFCl⁺

Chlorofluoromethyl cation

527

CHCl₂⁺

dichloromethyl cation

528

CHBr₂

dibromomethyl radical

529

NHF₂

difluoramine

530

NHCl₂

dichloroamine

531

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

532

SiH₂F₂

difluorosilane

533

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

534

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

535

CH₂FI

fluoroiodomethane

536

CH₂Br₂

dibromomethane

¹A₁

C_2v

537

CH₂I₂

Diiodomethane

538

CH₃MgBr

Methyl Magnesium Bromide

539

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

540

CH₂FOH

fluoromethanol

541

C₂H₅Br

Ethyl bromide

¹A^'

C_s

542

C₂H₅I

Ethyl iodide

543

C₄

Carbon tetramer

³Σ_g

D_∞h

544

C₄

Carbon tetramer

545

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

546

C₄H₄

Tetrahedrane

547

C₄H₆

1-Methylcyclopropene

¹A

C₁

548

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

549

As₄

Arsenic tetramer

¹A₁

T_d

550

H₂CNCN

cyanamide, methylene

551

HNCCNH

Ethenediimine

552

C₂H₅CN

ethyl cyanide

¹A^'

C_s

553

H₂NCHCHNH₂

diaminoethylene

554

N(SiH₃)₃

trisilylamine

555

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

556

Na₂O₂

disodium dioxide

557

K₂O₂

dipotassium dioxide

558

ONNO

NO dimer

¹A_g

trans C2H

559

ONNO

NO dimer

¹A₁

cis C2V

560

CS₃^--

Carbonotrithioate

561

SO₃

Sulfur trioxide

¹A₁^'

D_3h

562

SO₃^--

Sulfate dianion

563

S₄

Sulfur tetramer

564

S₄

Sulfur tetramer

565

S₄

Sulfur tetramer

566

HNO₃

Nitric acid

¹A^'

C_s

567

C₃H₂O

Propadienal

568

C₃H₂O

Propadienal

569

C₂H₂O₂

Ethanedial

¹A_g

C_2h

570

CH₃NCO

methylisocyante

571

HOCH₂CN

cyanomethanol

572

CH₃NO₂

Methane, nitro-

¹A^'

C_s

573

H₃AlO₃

Aluminum hydroxide

574

CH₂CHCHO

Acrolein

¹A^'

C_s

575

CH₂CHCHO

Acrolein

576

CH₂C(OH)NH₂

1-amino vinyl alchohol

577

CH₃C(OH)=NH

Ethaninidic acid

578

CH₃CSNH₂

Ethanethioamide

579

CH₃CH₂CHO

Propanal

¹A^'

C_s

580

C₃H₇OH

1-Propanol

581

Li₂F₂

Lithium fluoride dimer

582

CF₂O

Carbonic difluoride

¹A₁

C_2v

583

CF₂O⁺

Carbonic difluoride cation

584

BF₃

Borane, trifluoro-

¹A^'

D_3h

585

BF₃⁺

boron trifluoride cation

586

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

587

BClF₂

Chlorodifluoroborane

588

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

589

BCl₃⁺

Boron Trichloride cation

590

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

591

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

592

CF₂Cl

difluorochloromethyl radical

593

CFCl₂

dichlorofluoromethyl radical

594

CBr₃

tribromomethyl radical

595

SSCl₂

Thiothionyl chloride

596

NF₃

Nitrogen trifluoride

¹A₁

C_3v

597

NCl₃

nitrogen trichloride

¹A₁

C_3v

598

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

599

NI₃

Nitrogen triiodide

600

PI₃

Phosphorus triiodide

601

HClO₃

Chloric Acid

¹A^'

C_s

602

HClO₃

Chloric Acid

¹A

C₁

603

CHF₃

Methane, trifluoro-

¹A₁

C_3v

604

SiHF₃

trifluorosilane

605

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

606

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

607

CHBr₂F

dibromofluoromethane

608

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

609

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

610

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

611

CH₂BrCH₂Cl

1-bromo-2-chloroethane

612

CH₂BrCH₂Cl

1-bromo-2-chloroethane

613

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

614

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

615

CH₂CHCH₂F

Allyl Fluoride

616

CH₂CHCH₂F

Allyl Fluoride

617

CH₃CHCHF

trans-1-Fluoro-1-propene

618

CH₂FCH₂OH

2-fluoroethanol

619

CH₂FCH₂CH₃

1-Fluoropropane

620

C₅H₄

pentatetraene

621

C₅H₈

Bicyclo[1.1.1]pentane

622

C₄H₅N

Pyrrole

¹A₁

C_2v

623

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

624

B₂O₃

diboron trioxide

625

B₂O₃

diboron trioxide

626

CaCO₃

Calcium Carbonate

¹A₁

C_2v

627

CHOOCHO

diformyl ether

628

C₃H₃NO

Isoxazole

¹A^'

C_s

629

C₃H₃NS

Thiazole

630

C₄H₄Se

selenophene

631

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

632

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

633

C₄H₁₀O

Methyl propyl ether

¹A

C₁

634

C₄H₉SH

1-Butanethiol

635

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

636

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

637

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

638

GeF₄

Germanium tetrafluoride

¹A₁

T_d

639

CBrCl₂F

bromodichlorofluoromethane

640

CBr₂ClF

dibromochlorofluoromethane

641

CCl₃I

trichloroiodomethane

642

CBr₄

Carbon tetrabromide

¹A₁

T_d

643

GeBr₄

Germanium tetrabromide

644

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

645

SeF₄

Selenium tetrafluoride

646

SCl₄

Sulfur tetrachloride

647

CH₂ClCCCl

1,3-dichloropropyne

648

CHCl₂CCH

3,3-dichloropropyne

649

CHCl₂CHO

dichloroacetaldehyde

650

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

651

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

652

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

653

CH₂FCH₂CH₂F

1,3-difluoropropane

654

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

655

C₂H₂N₂O

Furazan

656

C₆H₆

Prismane

657

C₆H₆

Dewar Benzene

658

N₃P₃

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

659

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

660

C₃H₂O₃

vinylene carbonate

661

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

662

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

663

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

664

C₄F₂

difluorobutadiyne

665

C₂ClF₃

Ethene, chlorotrifluoro-

666

C₂Br₄

tetrabromoethene

667

SiF₅^-

silicon pentafluoride anion

668

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

669

IF₅

pentafluoroiodine

670

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

671

CHCl₂CHCl₂

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

672

CH(CN)₃

tricyanomethane

673

HN=C=C(CN)₂

Dicyanoketenimine

674

C₆H₁₂O

Oxepane

675

F₂CCCF₂

tetrafluoroallene

676

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

677

C₆H₅CHO

benzaldehyde

¹A^'

C_s

678

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

679

C₃F₆

hexafluoropropene

680

C₈H₁₈O

1-Octanol

681

C₁₀H₁₀

bullvalene

682

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H^-	Hydrogen atom anion	h-
4	H₂⁺	Hydrogen cation	h2+
5	H₃⁺	hydrogen trimer cation	h3+
6	He^-	Helium atom anion	he-
7	HeH	Helium hydride	heh
8	HeH⁺	Helium hydride cation	heh+
9	He₂⁺	helium diatomic cation	he2+
10	Li^-	Lithium atom anion	li-
11	Li⁺	Lithium atom cation	li+
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	LiH⁺	lithium hydride cation	lih+
20	NaH^-	sodium hydride anion	nah-
21	NaH⁺	sodium hydride cation	nah+
22	KH	Potassium hydride	kh
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Mg^-	Magnesium atom anion	mg-
27	Ca^-	Calcium atom anion	ca-
28	Ca⁺	Calcium atom cation	ca+
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	BeH^-	berylium monohydride anion	beh-
32	BeH⁺	beryllium monohydride cation	beh+
33	MgH^-	magnesium monohydride anion	mgh-
34	MgH⁺	magnesium monohydride cation	mgh+
35	CaH	Calcium monohydride	cah
36	CaH⁺	Calcium monohydride cation	cah+
37	TiH	Titanium monohydride	tih
38	ZnH	Zinc monohydride	znh
39	CaH₂	Calcium Hydride	cah2
40	ZnH₂	Zinc hydride	znh2
41	B^-	Boron atom anion	b-
42	Sc	Scandium atom	sc
43	Sc⁺	Scandium cation	sc+
44	BH^-	boron monohydride anion	bh-
45	BH⁺	boron monohydride cation	bh+
46	AlH^-	aluminum monohydride anion	alh-
47	AlH⁺	aluminum monohydride cation	alh+
48	ScH	Scandium monohydride	sch
49	ScH⁺	Scandium monohydride cation	sch+
50	BH₂^-	boron dihydride anion	bh2-
51	BH₂⁺	Boron dihydride cation	bh2+
52	AlH₂^-	aluminum dihydride anion	alh2-
53	AlH₂⁺	aluminum dihydride cation	alh2+
54	BH₃^-	boron trihydride anion	bh3-
55	AlH₃⁺	aluminum trihydride cation	alh3+
56	ScH₃	Scandium trihydride	sch3
57	GaH₃	Gallium trihydride	gah3
58	BH₄	borohydride	bh4
59	AlH₄^-	Aluminum tetrahydride anion	alh4-
60	C^-	Carbon atom anion	c-
61	Ti	Titanium atom	ti
62	Ti^-	Titanium atom anion	ti-
63	Ti⁺	Titanium atom cation	ti+
64	Sn	Tin atom	sn
65	Sn⁺	Tin cation	sn+
66	CH^-	methylidyne anion	ch-
67	CH⁺	Methylidyne cation	ch+
68	SiH^-	silicon monohydride anion	sih-
69	SiH⁺	silicon monohydride cation	sih+
70	GeH⁺	Germaniun monohyrdide cation	geh+
71	CH₂⁺	methylene cation	ch2+
72	SiH₂^-	silicon dihydride anion	sih2-
73	SiH₂⁺	silicon dihydride cation	sih2+
74	GeH₂^-	germylene anion	geh2-
75	CH₃^-	methyl anion	ch3-
76	CH₃⁺	methyl cation	ch3+
77	SiH₃^-	Silyl anion	sih3-
78	SiH₃⁺	Silyl cation	sih3+
79	CD₄	methane-d4	cd4
80	CH₂D₂	methane-d2	ch2d2
81	CH₃D	methane-d	ch3d
82	CH₄^-	Methane anion	ch4-
83	CH₄⁺	Methane cation	ch4+
84	CHD₃	methane-d3	chd3
85	SiH₄⁺	Silane cation	sih4+
86	GeH₄	Germane	geh4
87	SnH₄	Stannane	snh4
88	N^-	Nitrogen atom anion	n-
89	P^-	Phosphorus atom anion	p-
90	P⁺	Phosphorus atom cation	p+
91	V	Vanadium atom	v
92	V⁺	Vanadium atom cation	v+
93	Sb	Antimony atom	sb
94	NH^-	Imidogen anion	nh-
95	NH⁺	imidogen cation	nh+
96	PH^-	phosphorus monohydride anion	ph-
97	PH⁺	phosphorus monohydride cation	ph+
98	AsH⁺	Arsenic monohydride cation	ash+
99	SbH	Antimony monohydride	sbh
100	PH₂^-	Phosphino anion	ph2-
101	PH₂⁺	Phosphino cation	ph2+
102	AsH₂⁺	Arsenic dihydride cation	ash2+
103	NH₃^-	Ammonia anion	nh3-
104	NH₃⁺	ammonia cation	nh3+
105	SbH₃	Stibine	sbh3
106	NH₄⁺	ammonium cation	nh4+
107	PH₄⁺	phosphonium cation	ph4+
108	O^-	Oxygen atom anion	o-
109	S^-	Sulfur atom anion	s-
110	S⁺	Sulfur atom cation	s+
111	Cr	Chromium atom	cr
112	Te	Tellurium atom	te
113	Te⁺	Tellurium atom cation	te+
114	OH^-	hydroxide anion	oh-
115	HS^-	mercapto anion	sh-
116	CrH	Chromium hydride	crh
117	CrH⁺	Chromium hydride cation	crh+
118	TeH	Telluryl radical	teh
119	H₂S^-	Hydrogen sulfide anion	h2s-
120	H₂S⁺	Hydrogen sulfide cation	h2s+
121	H₂Te	Hydrogen Telluride	h2te
122	H₃O⁺	hydronium cation	h3o+
123	F^-	Fluorine atom anion	f-
124	Cl^-	Chlorine atom anion	cl-
125	Mn	Manganese atom	mn
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	HI	Hydrogen iodide	hi
129	H₂F⁺	dihydrogen fluoride cation	h2f+
130	H₂Cl⁺	dihydrogen monochloride cation	h2cl+
131	Ne^-	Neon atom anion	ne-
132	Ar^-	Argon atom anion	ar-
133	Ar⁺	Argon atom cation	ar+
134	Fe	Iron atom	fe
135	Xe	Xenon atom	xe
136	NeH	neon hydrogen	neh
137	NeH⁺	neon hydrogen cation	neh+
138	KrH⁺	Protonated Krypton	krh+
139	XeH⁺	Xenon, protonated	xeh+
140	H₂Ar	H2 Ar dimer	h2ar
141	Co	Cobalt atom	cobalt
142	Ni	Nickel atom	ni
143	Li₂^-	lithium diatomic anion	li2-
144	Li₂⁺	lithium diatomic cation	li2+
145	NaLi^-	lithium sodium anion	lina-
146	NaLi⁺	lithium sodium cation	lina+
147	LiK	Lithium Potassium	lik
148	Na₂⁺	sodium diatomic cation	na2+
149	NaK	Sodium Potassium	nak
150	NaK⁺	Sodium Potassium diatomic cation	nak+
151	Cu₂	Copper diatomic	cu2
152	LiBe	Lithium Beryllium	libe
153	LiMg	Lithium magnesium	limg
154	NaBe	Sodium Beryllium	nabe
155	NaMg	Sodium Magnesium	namg
156	Be₂	Beryllium diatomic	be2
157	Be₂^-	Beryllium diatomic anion	be2-
158	Be₂⁺	Beryllium diatomic cation	be2+
159	BeMg	Beryllium Magnesium	bemg
160	Mg₂^-	magnesium diatomic anion	mg2-
161	Mg₂⁺	magnesium diatomic cation	mg2+
162	Ca₂	Calcium diatomic	ca2
163	LiB	Lithium boride	lib
164	NaAl	Sodium aluminum	naal
165	BeB	Beryllium monoboride	beb
166	B₂	Boron diatomic	b2
167	B₂^-	Boron diatomic anion	b2-
168	B₂⁺	Boron diatomic cation	b2+
169	BAl	Boron Aluminum	bal
170	Al₂^-	aluminum diatomic anion	al2-
171	Al₂⁺	aluminum diatomic cation	al2+
172	BGa	Boron Gallium	bga
173	AlGa	Aluminum Gallium	alga
174	Ga₂	Gallium diatomic	ga2
175	LiBH₄	Lithium borohydride	libh4
176	B₂H₄	Diborane(4) D2d	b2h4
177	HBHHBH	Diborane(4) C2V	hbhhbh
178	B₂H₆	Diborane	b2h6
179	Al₂H₆	dialane	al2h6
180	Ga₂H₆	digallane	ga2h6
181	LiC	Lithium Carbide	lic
182	BeC	Beryllium Carbide	bec
183	BC	boron monocarbide	bc
184	BC^-	boron monocarbide anion	bc-
185	BC⁺	boron monocarbide cation	bc+
186	AlC	Aluminum carbide	alc
187	BSi	Boron silicide	bsi
188	C₂^-	carbon diatomic anion	c2-
189	C₂⁺	carbon diatomic cation	c2+
190	SiC^-	silicon monocarbide anion	sic-
191	SiC⁺	silicon monocarbide cation	sic+
192	Si₂^-	silcon diatomic anion	si2-
193	Si₂⁺	silcon diatomic cation	si2+
194	Ge₂	Germanium diatomic	ge2
195	C₂H^-	Ethynyl anion	c2h-
196	C₂H⁺	Ethynyl cation	c2h+
197	ZnCH₂	Zinc methylene	znch2
198	CCH₂	vinylidene	vinylidene
199	ZnCH₃	Zinc monomethyl	znch3
200	CH₂BH	methyleneborane	ch2bh
201	C₂H₃^-	vinyl anion	c2h3-
202	C₂H₄^-	Ethylene anion	c2h4-
203	C₂H₄⁺	Ethylene cation	c2h4+
204	CH₃CH	methylmethylene	ch3ch
205	CH₂SiH₂	silaethylene	ch2sih2
206	CH₃BH₂	methylborane	ch3bh2
207	C₂H₅^-	Ethyl anion	c2h5-
208	C₂H₅⁺	Ethyl cation	c2h5+
209	C₂H₆⁺	ethane cation	c2h6+
210	GeH₃CH₃	methyl germane	geh3ch3
211	C₂H₇⁺	Ethane, protonated	c2h7+
212	LiN⁺	Lithium Nitride cation	lin+
213	BeN	Beryllium mononitride	ben
214	BeN^-	Beryllium mononitride anion	ben-
215	BeN⁺	Beryllium mononitride cation	ben+
216	BN^-	boron nitride anion	bn-
217	AlN^-	aluminum mononitride anion	aln-
218	AlN⁺	aluminum mononitride cation	aln+
219	BP	Boron monophosphide	bp
220	AlP	Aluminum monophosphide	alp
221	GaN	Gallium mononitride	gan
222	GaP	Gallium monophosphide	gap
223	BN	boron nitride	bn
224	BN⁺	boron nitride cation	bn+
225	AlN	Aluminum nitride	aln
226	CN^-	cyanide anion	cn-
227	CN⁺	Cyano cation	cn+
228	CP^-	carbon monophosphide anion	cp-
229	CP⁺	carbon monophosphide cation	cp+
230	SiN	Silicon nitride	sin
231	SiN^-	silicon mononitride anion	sin-
232	SiN⁺	silicon mononitride cation	sin+
233	SiP^-	Silicon monophosphide anion	sip-
234	SiP⁺	Silicon monophosphide cation	sip+
235	TiN	Titanium mononitride	tin
236	N₂^-	nitrogen diatomic anion	n2-
237	N₂⁺	diatomic nitrogen cation	n2+
238	PN^-	phosphorus nitride anion	pn-
239	PN⁺	phosphorus nitride cation	pn+
240	P₂^-	phosphorus diatomic anion	p2-
241	P₂⁺	phosphorus diatomic cation	p2+
242	AsN	Arsenic mononitride	asn
243	AsP	Arsenic monophosphide	asp
244	SbN	Antimony nitride	sbn
245	As₂	Arsenic diatomic	as2
246	HNB	hydrogen nitrogen boron	hnb
247	HNC	hydrogen isocyanide	hnc
248	HCN^-	Hydrogen cyanide anion	hcn-
249	NNH	Dinitrogen monohydride	nnh
250	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
251	HBNH	Boranimine	hbnh
252	CNH₂	Aminomethylidyne radical	cnh2
253	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
254	H₂CN	Dihydrogen cyanide radical	h2cn
255	H₂CN⁺	hydrocyanonium cation	h2cn+
256	HCNH	methyleneazane	hcnh
257	HCNH⁺	N-protonated HCN	hcnh+
258	N₂H₂	(Z)-Diazene	n2h2z
259	N₂H₂⁺	trans-diazene cation	n2h2+
260	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
261	N₂H₄⁺	hydrazine cation	n2h4+
262	CH₃NH₂⁺	methyl amine cation	ch3nh2+
263	N₂H₅⁺	protonated hydrazine	n2h5+
264	BH₃NH₃	borane ammonia	bh3nh3
265	CH₃NH₃	methyl ammonium radical	ch3nh3
266	CH₃NH₃⁺	protonated methylamine	ch3nh3+
267	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
268	NH₃NH₃	Ammonia Dimer	nh3nh3
269	LiO^-	lithium oxide anion	lio-
270	LiO⁺	lithium oxide cation	lio+
271	LiS	Lithium monosulfide	lis
272	LiS⁺	Lithium sulfide cation	lis+
273	NaO^-	sodium oxide anion	nao-
274	NaO⁺	sodium oxide cation	nao+
275	KO	Potassium monoxide	ko
276	KO⁺	Potassium monoxide cation	ko+
277	NaS	Sodium sulfide	nas
278	BeO^-	Beryllium monoxide anion	beo-
279	BeO⁺	Beryllium monoxide cation	beo+
280	MgO^-	magnesium oxide anion	mgo-
281	MgO⁺	magnesium oxide cation	mgo+
282	MgS^-	magnesium sulfide anion	mgs-
283	MgS⁺	magnesium sulfide cation	mgs+
284	CaS	Calcium sulfide	cas
285	ZnO	zinc monoxide	zno
286	ZnS	Zinc sulfide	zns
287	BeS^-	Beryllium monosulfide anion	bes-
288	BeS⁺	Beryllium monosulfide cation	bes+
289	BO^-	boron monoxide anion	bo-
290	AlO	Aluminum monoxide	alo
291	AlO^-	Aluminum monoxide anion	alo-
292	AlO⁺	aluminum monoxide cation	alo+
293	BS^-	boron monosulfide anion	bs-
294	BS⁺	boron monosulfide cation	bs+
295	AlS^-	aluminum monosulfide anion	als-
296	AlS⁺	aluminum monosulfide cation	als+
297	ScO	Scandium monoxide	sco
298	BO⁺	boron monoxide cation	bo+
299	CO^-	carbon monoxide anion	co-
300	CS^-	carbon monosulfide anion	cs-
301	CS⁺	carbon monosulfide cation	cs+
302	SiO^-	silicon monoxide anion	sio-
303	SiO⁺	silicon monoxide cation	sio+
304	SiS^-	silicon monosulfide anion	sis-
305	SiS⁺	silicon monosulfide cation	sis+
306	TiO	Titanium monoxide	tio
307	CSe^-	Carbon monoselenide anion	cse-
308	CSe⁺	Carbon monoselenide cation	cse+
309	GeO⁺	Germanium monoxide cation	geo+
310	GeS	Germanium monosulfide	ges
311	NO⁺	nitric oxide cation	no+
312	NS^-	nitrogen sulfide anion	ns-
313	NS⁺	nitrogen sulfide cation	ns+
314	PO^-	phosphorus monoxide anion	po-
315	PO⁺	phosphorus monoxide cation	po+
316	PS^-	phosphorus monosulfide anion	ps-
317	PS⁺	phosphorus monosulfide cation	ps+
318	VO	Vanadium monoxide	vo
319	AsO	Arsenic monoxide	aso
320	NSe	Nitrogen monoselenide	nse
321	AsS	Arsenic monosulfide	ass
322	PSe	Phosphorus monoselenide	pse
323	AsSe	Arsenic monoselenide	asse
324	O₂^-	oxygen diatomic anion	o2-
325	O₂⁺	diatomic oxygen cation	o2+
326	SO^-	sulfur monoxide anion	so-
327	S₂^-	sulfur diatomic anion	s2-
328	S₂⁺	sulfur diatomic cation	s2+
329	SeO^-	selenium monoxide anion	seo-
330	SeO⁺	selenium monoxide cation	seo+
331	SeS^-	selenium monosulfide anion	ses-
332	SeS⁺	selenium monosulfide cation	ses+
333	TeO	Tellurium monoxide	teo
334	Se₂^-	selenium diatomic anion	se2-
335	Se₂⁺	selenium diatomic cation	se2+
336	Te₂	Tellurium diatomic	te2
337	KOH	Potassium hydroxide	koh
338	COH⁺	Carbon Monoxide, protonated	coh+
339	HCO^-	formyl anion	hco-
340	HCS	Thioformyl radical	hcs
341	HCS^-	Thioformyl anion	hcs-
342	HCS⁺	Thioformyl cation	hcs+
343	HNO^-	Nitrosyl hydride anion	hno-
344	NOH	Hydroxyimidogen	noh
345	NOH⁺	O-protonated nitric oxide	noh+
346	HNS	Sulfur imide	hns
347	HNS^-	Sulfur imide anion	hns-
348	HO₂^-	Hydroperoxy anion	ho2-
349	HO₂⁺	Hydroperoxy cation	ho2+
350	HS₂	Thiosulfeno radical	hs2
351	HOCH	hydroxycarbene	hoch
352	H₂CS⁺	thioformaldehyde cation	h2cs+
353	H₂NO	nitroxide	h2no
354	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
355	H₂S₂⁺	hydrogen disulfide cation	h2s2+
356	CH₂OH⁺	hydroxymethyl cation	ch2oh+
357	CH₃O	Methoxy radical	ch3o
358	CH₃O^-	methoxy anion	ch3o-
359	CH₃O⁺	Methoxy cation	ch3o+
360	CH₃S	thiomethoxy	ch3s
361	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
362	NH₃O	Ammonia Oxide	nh3o
363	H₂POH	Phosphinous acid	h2poh
364	H₃PO	Phosphine oxide	h3po
365	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
366	CH₃OH^-	Methyl alcohol anion	ch3oh-
367	CH₃SH⁺	Methanethiol cation	ch3sh+
368	CH₃SeH	Methane selenol	ch3seh
369	H₂OH₂O	water dimer	h2oh2o
370	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
371	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
372	H₂ONH₃	Water Ammonia Dimer	h2onh3
373	H₅O₂⁺	Dihydroxonium ion	h5o2+
374	LiCl^-	lithium chloride anion	licl-
375	LiCl⁺	lithium chloride cation	licl+
376	NaF^-	sodium fluoride anion	naf-
377	KF	Potassium Fluoride	kf
378	NaCl^-	sodium chloride anion	nacl-
379	NaCl⁺	sodium chloride cation	nacl+
380	KCl	Potassium Chloride	kcl
381	LiBr^-	lithium bromide anion	libr-
382	LiBr⁺	lithium bromide cation	libr+
383	NaBr^-	sodium bromide anion	nabr-
384	NaBr⁺	sodium bromide cation	nabr+
385	KBr	Potassium Bromide	kbr
386	KI	Potassium Iodide	ki
387	LiF^-	lithium fluoride anion	lif-
388	BeF^-	Beryllium monofluoride anion	bef-
389	BeF⁺	Beryllium monofluoride cation	bef+
390	MgF^-	magnesium fluoride anion	mgf-
391	MgF⁺	magnesium fluoride cation	mgf+
392	CaF	Calcium monofluoride	caf
393	MgCl^-	magnesium monochloride anion	mgcl-
394	MgCl⁺	magnesium monochloride cation	mgcl+
395	CaCl	calcium monochloride	cacl
396	TiCl	Titanium Monochloride	ticl
397	ZnF	Zinc monofluoride	znf
398	ZnF^-	Zinc monofluoride anion	znf-
399	ZnF⁺	Zinc monofluoride cation	znf+
400	ZnCl	Zinc monochloride	zncl
401	BeCl^-	beryllium monochloride anion	becl-
402	BeCl⁺	beryllium monochloride cation	becl+
403	BF^-	Boron monofluoride anion	bf-
404	BF⁺	Boron monofluoride cation	bf+
405	AlF^-	Aluminum monofluoride anion	alf-
406	AlF⁺	Aluminum monofluoride cation	alf+
407	BCl^-	boron monochloride anion	bcl-
408	BCl⁺	boron monochloride cation	bcl+
409	AlCl	Aluminum monochloride	alcl
410	AlCl^-	aluminum monochloride anion	alcl-
411	AlCl⁺	aluminum monochloride cation	alcl+
412	ScF	Scandium monofluoride	scf
413	BBr	Boron monobromide	bbr
414	GaF⁺	Gallium monofluoride cation	gaf+
415	GaCl⁺	Gallium monochloride cation	gacl+
416	AlI	Aluminum monoiodide	ali
417	CF^-	carbon monofluoride anion	cf-
418	CF⁺	carbon monofluoride cation	cf+
419	CCl^-	carbon monochloride anion	ccl-
420	CCl⁺	carbon monochloride cation	ccl+
421	SiF^-	silicon monofluoride anion	sif-
422	SiF⁺	silicon monofluoride cation	sif+
423	SiCl^-	silicon monochloride anion	sicl-
424	SiCl⁺	silicon monochloride cation	sicl+
425	CBr	Carbon monobromide	cbr
426	GeF⁺	Germanium monofluoride cation	gef+
427	NF^-	nitrogen monofluorine anion	nf-
428	NF⁺	nitrogen monofluoirde cation	nf+
429	NCl^-	nitrogen monochloride anion	ncl-
430	NCl⁺	nitrogen monochloride cation	ncl+
431	PF^-	phosphorus monofluoride anion	pf-
432	PF⁺	phosphorus monofluoride cation	pf+
433	PCl^-	phosphorus monochloride anion	pcl-
434	PCl⁺	phosphorus monochloride cation	pcl+
435	AsF	Arsenic monofluoride	asf
436	NBr	nitrogen monobromide	nbr
437	AsCl	Arsenic monochloride	ascl
438	SbF	Antimony monofluoride	sbf
439	SbCl	Antimony monochloride	sbcl
440	FO^-	flourine oxide anion	fo-
441	FO⁺	fluorine monoxide cation	fo+
442	ClO^-	chlorine monoxide anion	clo-
443	SF^-	sulfur monofluoride anion	sf-
444	SCl^-	sulfur monochloride anion	scl-
445	BrO^-	Bromine monoxide anion	bro-
446	SeF	Selenium monofluoride	sef
447	SeCl	Selenium monochloride	secl
448	IO	Iodine monoxide	io
449	F₂^-	flourine diatomic anion	f2-
450	ClF^-	clorine monofluoride anion	clf-
451	Cl₂^-	chlorine diatomic anion	cl2-
452	BrF^-	bromine fluoride anion	brf-
453	BrF⁺	bromine fluoride cation	brf+
454	BrCl^-	bromine chloride anion	brcl-
455	BrCl⁺	bromine chloride cation	brcl+
456	I₂	Iodine diatomic	i2
457	HCCl	Chloromethylene	hccl
458	CHBr	bromomethylene	chbr
459	HOBr	Hypobromous acid	hobr
460	HOBr⁺	Hypobromous acid cation	hobr+
461	HOI	Hypoiodous acid	hoi
462	F₂H⁺	Fluorine, protonated	f2h+
463	FHF	Hydrogen difluoride	fhf
464	FHF^-	Hydrogen difluoride anion	fhf-
465	Cl₂H⁺	Chlorine, protonated	cl2h+
466	CH₂F	fluoromethyl radical	ch2f
467	NH₂F	monofluoroamine	nh2f
468	H₂F₂	Hydrogen fluoride dimer	h2f2
469	CD₃F	methylfluoride-d3	cd3f
470	CD₃Cl	methyl chloride d3	cd3cl
471	SiH₃Br	bromosilane	sih3br
472	CH₃I	methyl iodide	ch3i
473	SiH₃I	Silyl Iodide	sih3i
474	Ne₂	Neon diatomic	ne2
475	Ne₂⁺	Neon diatomic cation	ne2+
476	Ar₂⁺	Argon diatomic cation	ar2+
477	Li₃	Lithium trimer	li3
478	Li₃⁺	Lithium trimer cation	li3+
479	C₃⁺	carbon trimer cation	c3+
480	C₃H₃	cyclopropenyl radical	cpr
481	C₃H₃	Propargyl radical	propargyl
482	C₃H₃^-	Propargyl anion	c3h3-
483	C₃H₃⁺	cyclopropenyl cation	cpr+
484	C₃H₃⁺	Propargyl cation	c3h3+
485	C₃H₅⁺	Allyl cation	allyl+
486	CH₃CHCH	1-propenyl radical	ch3chch
487	Zn(CH₃)₂	dimethyl zinc	dmz
488	C₃H₇⁺	cyclopropane, protonated	c3h7+
489	CH₃CHCH₃	Isopropyl radical	isopropyl
490	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
491	C₃H₈	Propane	propane
492	SiH₂(CH₃)₂	dimethylsilane	dms
493	LiCN	lithium cyanide	licn
494	NaCN	Sodium Cyanide	nacn
495	KCN	Potassium cyanide	kcn
496	CuCN	Copper cyanide	cucn
497	ZnCN	Zinc monocyanide	zncn
498	ZnNC	Zinc isocyanide	znnc
499	CN₂	3H-Diazirin-3-ylidene	cn2
500	NCN	Cyanoimidogen	ncn

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H^-

Hydrogen atom anion

H₂⁺

Hydrogen cation

h2+

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

HeH⁺

Helium hydride cation

heh+

He₂⁺

helium diatomic cation

he2+

Li^-

Lithium atom anion

li-

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-

LiH⁺

lithium hydride cation

lih+

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

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 cation

ch2+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

SiH₃⁺

Silyl cation

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 cation

sih4+

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

V⁺

Vanadium atom cation

Antimony atom

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

100

PH₂^-

Phosphino anion

ph2-

101

PH₂⁺

Phosphino cation

ph2+

102

AsH₂⁺

Arsenic dihydride cation

ash2+

103

NH₃^-

Ammonia anion

nh3-

104

NH₃⁺

ammonia cation

nh3+

105

SbH₃

Stibine

sbh3

106

NH₄⁺

ammonium cation

nh4+

107

PH₄⁺

phosphonium cation

ph4+

108

O^-

Oxygen atom anion

109

S^-

Sulfur atom anion

110

S⁺

Sulfur atom cation

111

Chromium atom

112

Tellurium atom

113

Te⁺

Tellurium atom cation

te+

114

OH^-

hydroxide anion

oh-

115

HS^-

mercapto anion

sh-

116

CrH

Chromium hydride

crh

117

CrH⁺

Chromium hydride cation

crh+

118

TeH

Telluryl radical

teh

119

H₂S^-

Hydrogen sulfide anion

h2s-

120

H₂S⁺

Hydrogen sulfide cation

h2s+

121

H₂Te

Hydrogen Telluride

h2te

122

H₃O⁺

hydronium cation

h3o+

123

F^-

Fluorine atom anion

124

Cl^-

Chlorine atom anion

cl-

125

Manganese atom

126

I^-

Iodine atom anion

iodine-

127

I⁺

Iodine atom cation

iodine+

128

Hydrogen iodide

129

H₂F⁺

dihydrogen fluoride cation

h2f+

130

H₂Cl⁺

dihydrogen monochloride cation

h2cl+

131

Ne^-

Neon atom anion

ne-

132

Ar^-

Argon atom anion

ar-

133

Ar⁺

Argon atom cation

ar+

134

Iron atom

135

Xenon atom

136

NeH

neon hydrogen

neh

137

NeH⁺

neon hydrogen cation

neh+

138

KrH⁺

Protonated Krypton

krh+

139

XeH⁺

Xenon, protonated

xeh+

140

H₂Ar

H2 Ar dimer

h2ar

141

Cobalt atom

cobalt

142

Nickel atom

143

Li₂^-

lithium diatomic anion

li2-

144

Li₂⁺

lithium diatomic cation

li2+

145

NaLi^-

lithium sodium anion

lina-

146

NaLi⁺

lithium sodium cation

lina+

147

LiK

Lithium Potassium

lik

148

Na₂⁺

sodium diatomic cation

na2+

149

NaK

Sodium Potassium

nak

150

NaK⁺

Sodium Potassium diatomic cation

nak+

151

Cu₂

Copper diatomic

cu2

152

LiBe

Lithium Beryllium

libe

153

LiMg

Lithium magnesium

limg

154

NaBe

Sodium Beryllium

nabe

155

NaMg

Sodium Magnesium

namg

156

Be₂

Beryllium diatomic

be2

157

Be₂^-

Beryllium diatomic anion

be2-

158

Be₂⁺

Beryllium diatomic cation

be2+

159

BeMg

Beryllium Magnesium

bemg

160

Mg₂^-

magnesium diatomic anion

mg2-

161

Mg₂⁺

magnesium diatomic cation

mg2+

162

Ca₂

Calcium diatomic

ca2

163

LiB

Lithium boride

lib

164

NaAl

Sodium aluminum

naal

165

BeB

Beryllium monoboride

beb

166

B₂

Boron diatomic

167

B₂^-

Boron diatomic anion

b2-

168

B₂⁺

Boron diatomic cation

b2+

169

BAl

Boron Aluminum

bal

170

Al₂^-

aluminum diatomic anion

al2-

171

Al₂⁺

aluminum diatomic cation

al2+

172

BGa

Boron Gallium

bga

173

AlGa

Aluminum Gallium

alga

174

Ga₂

Gallium diatomic

ga2

175

LiBH₄

Lithium borohydride

libh4

176

B₂H₄

Diborane(4) D2d

b2h4

177

HBHHBH

Diborane(4) C2V

hbhhbh

178

B₂H₆

Diborane

b2h6

179

Al₂H₆

dialane

al2h6

180

Ga₂H₆

digallane

ga2h6

181

LiC

Lithium Carbide

lic

182

BeC

Beryllium Carbide

bec

183

boron monocarbide

184

BC^-

boron monocarbide anion

bc-

185

BC⁺

boron monocarbide cation

bc+

186

AlC

Aluminum carbide

alc

187

BSi

Boron silicide

bsi

188

C₂^-

carbon diatomic anion

c2-

189

C₂⁺

carbon diatomic cation

c2+

190

SiC^-

silicon monocarbide anion

sic-

191

SiC⁺

silicon monocarbide cation

sic+

192

Si₂^-

silcon diatomic anion

si2-

193

Si₂⁺

silcon diatomic cation

si2+

194

Ge₂

Germanium diatomic

ge2

195

C₂H^-

Ethynyl anion

c2h-

196

C₂H⁺

Ethynyl cation

c2h+

197

ZnCH₂

Zinc methylene

znch2

198

CCH₂

vinylidene

199

ZnCH₃

Zinc monomethyl

znch3

200

CH₂BH

methyleneborane

ch2bh

201

C₂H₃^-

vinyl anion

c2h3-

202

C₂H₄^-

Ethylene anion

c2h4-

203

C₂H₄⁺

Ethylene cation

c2h4+

204

CH₃CH

methylmethylene

ch3ch

205

CH₂SiH₂

silaethylene

ch2sih2

206

CH₃BH₂

methylborane

ch3bh2

207

C₂H₅^-

Ethyl anion

c2h5-

208

C₂H₅⁺

Ethyl cation

c2h5+

209

C₂H₆⁺

ethane cation

c2h6+

210

GeH₃CH₃

methyl germane

geh3ch3

211

C₂H₇⁺

Ethane, protonated

c2h7+

212

LiN⁺

Lithium Nitride cation

lin+

213

BeN

Beryllium mononitride

ben

214

BeN^-

Beryllium mononitride anion

ben-

215

BeN⁺

Beryllium mononitride cation

ben+

216

BN^-

boron nitride anion

bn-

217

AlN^-

aluminum mononitride anion

aln-

218

AlN⁺

aluminum mononitride cation

aln+

219

Boron monophosphide

220

AlP

Aluminum monophosphide

alp

221

GaN

Gallium mononitride

gan

222

GaP

Gallium monophosphide

gap

223

boron nitride

224

BN⁺

boron nitride cation

bn+

225

AlN

Aluminum nitride

aln

226

CN^-

cyanide anion

cn-

227

CN⁺

Cyano cation

cn+

228

CP^-

carbon monophosphide anion

cp-

229

CP⁺

carbon monophosphide cation

cp+

230

SiN

Silicon nitride

sin

231

SiN^-

silicon mononitride anion

sin-

232

SiN⁺

silicon mononitride cation

sin+

233

SiP^-

Silicon monophosphide anion

sip-

234

SiP⁺

Silicon monophosphide cation

sip+

235

TiN

Titanium mononitride

tin

236

N₂^-

nitrogen diatomic anion

n2-

237

N₂⁺

diatomic nitrogen cation

n2+

238

PN^-

phosphorus nitride anion

pn-

239

PN⁺

phosphorus nitride cation

pn+

240

P₂^-

phosphorus diatomic anion

p2-

241

P₂⁺

phosphorus diatomic cation

p2+

242

AsN

Arsenic mononitride

asn

243

AsP

Arsenic monophosphide

asp

244

SbN

Antimony nitride

sbn

245

As₂

Arsenic diatomic

as2

246

HNB

hydrogen nitrogen boron

hnb

247

HNC

hydrogen isocyanide

hnc

248

HCN^-

Hydrogen cyanide anion

hcn-

249

NNH

Dinitrogen monohydride

nnh

250

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

251

HBNH

Boranimine

hbnh

252

CNH₂

Aminomethylidyne radical

cnh2

253

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

254

H₂CN

Dihydrogen cyanide radical

h2cn

255

H₂CN⁺

hydrocyanonium cation

h2cn+

256

HCNH

methyleneazane

hcnh

257

HCNH⁺

N-protonated HCN

hcnh+

258

N₂H₂

(Z)-Diazene

n2h2z

259

N₂H₂⁺

trans-diazene cation

n2h2+

260

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

261

N₂H₄⁺

hydrazine cation

n2h4+

262

CH₃NH₂⁺

methyl amine cation

ch3nh2+

263

N₂H₅⁺

protonated hydrazine

n2h5+

264

BH₃NH₃

borane ammonia

bh3nh3

265

CH₃NH₃

methyl ammonium radical

ch3nh3

266

CH₃NH₃⁺

protonated methylamine

ch3nh3+

267

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

268

NH₃NH₃

Ammonia Dimer

nh3nh3

269

LiO^-

lithium oxide anion

lio-

270

LiO⁺

lithium oxide cation

lio+

271

LiS

Lithium monosulfide

lis

272

LiS⁺

Lithium sulfide cation

lis+

273

NaO^-

sodium oxide anion

nao-

274

NaO⁺

sodium oxide cation

nao+

275

Potassium monoxide

276

KO⁺

Potassium monoxide cation

ko+

277

NaS

Sodium sulfide

nas

278

BeO^-

Beryllium monoxide anion

beo-

279

BeO⁺

Beryllium monoxide cation

beo+

280

MgO^-

magnesium oxide anion

mgo-

281

MgO⁺

magnesium oxide cation

mgo+

282

MgS^-

magnesium sulfide anion

mgs-

283

MgS⁺

magnesium sulfide cation

mgs+

284

CaS

Calcium sulfide

cas

285

ZnO

zinc monoxide

zno

286

ZnS

Zinc sulfide

zns

287

BeS^-

Beryllium monosulfide anion

bes-

288

BeS⁺

Beryllium monosulfide cation

bes+

289

BO^-

boron monoxide anion

bo-

290

AlO

Aluminum monoxide

alo

291

AlO^-

Aluminum monoxide anion

alo-

292

AlO⁺

aluminum monoxide cation

alo+

293

BS^-

boron monosulfide anion

bs-

294

BS⁺

boron monosulfide cation

bs+

295

AlS^-

aluminum monosulfide anion

als-

296

AlS⁺

aluminum monosulfide cation

als+

297

ScO

Scandium monoxide

sco

298

BO⁺

boron monoxide cation

bo+

299

CO^-

carbon monoxide anion

co-

300

CS^-

carbon monosulfide anion

cs-

301

CS⁺

carbon monosulfide cation

cs+

302

SiO^-

silicon monoxide anion

sio-

303

SiO⁺

silicon monoxide cation

sio+

304

SiS^-

silicon monosulfide anion

sis-

305

SiS⁺

silicon monosulfide cation

sis+

306

TiO

Titanium monoxide

tio

307

CSe^-

Carbon monoselenide anion

cse-

308

CSe⁺

Carbon monoselenide cation

cse+

309

GeO⁺

Germanium monoxide cation

geo+

310

GeS

Germanium monosulfide

ges

311

NO⁺

nitric oxide cation

no+

312

NS^-

nitrogen sulfide anion

ns-

313

NS⁺

nitrogen sulfide cation

ns+

314

PO^-

phosphorus monoxide anion

po-

315

PO⁺

phosphorus monoxide cation

po+

316

PS^-

phosphorus monosulfide anion

ps-

317

PS⁺

phosphorus monosulfide cation

ps+

318

Vanadium monoxide

319

AsO

Arsenic monoxide

aso

320

NSe

Nitrogen monoselenide

nse

321

AsS

Arsenic monosulfide

ass

322

PSe

Phosphorus monoselenide

pse

323

AsSe

Arsenic monoselenide

asse

324

O₂^-

oxygen diatomic anion

o2-

325

O₂⁺

diatomic oxygen cation

o2+

326

SO^-

sulfur monoxide anion

so-

327

S₂^-

sulfur diatomic anion

s2-

328

S₂⁺

sulfur diatomic cation

s2+

329

SeO^-

selenium monoxide anion

seo-

330

SeO⁺

selenium monoxide cation

seo+

331

SeS^-

selenium monosulfide anion

ses-

332

SeS⁺

selenium monosulfide cation

ses+

333

TeO

Tellurium monoxide

teo

334

Se₂^-

selenium diatomic anion

se2-

335

Se₂⁺

selenium diatomic cation

se2+

336

Te₂

Tellurium diatomic

te2

337

KOH

Potassium hydroxide

koh

338

COH⁺

Carbon Monoxide, protonated

coh+

339

HCO^-

formyl anion

hco-

340

HCS

Thioformyl radical

hcs

341

HCS^-

Thioformyl anion

hcs-

342

HCS⁺

Thioformyl cation

hcs+

343

HNO^-

Nitrosyl hydride anion

hno-

344

NOH

Hydroxyimidogen

noh

345

NOH⁺

O-protonated nitric oxide

noh+

346

HNS

Sulfur imide

hns

347

HNS^-

Sulfur imide anion

hns-

348

HO₂^-

Hydroperoxy anion

ho2-

349

HO₂⁺

Hydroperoxy cation

ho2+

350

HS₂

Thiosulfeno radical

hs2

351

HOCH

hydroxycarbene

hoch

352

H₂CS⁺

thioformaldehyde cation

h2cs+

353

H₂NO

nitroxide

h2no

354

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

355

H₂S₂⁺

hydrogen disulfide cation

h2s2+

356

CH₂OH⁺

hydroxymethyl cation

ch2oh+

357

CH₃O

Methoxy radical

ch3o

358

CH₃O^-

methoxy anion

ch3o-

359

CH₃O⁺

Methoxy cation

ch3o+

360

CH₃S

thiomethoxy

ch3s

361

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

362

NH₃O

Ammonia Oxide

nh3o

363

H₂POH

Phosphinous acid

h2poh

364

H₃PO

Phosphine oxide

h3po

365

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

366

CH₃OH^-

Methyl alcohol anion

ch3oh-

367

CH₃SH⁺

Methanethiol cation

ch3sh+

368

CH₃SeH

Methane selenol

ch3seh

369

H₂OH₂O

water dimer

h2oh2o

370

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

371

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

372

H₂ONH₃

Water Ammonia Dimer

h2onh3

373

H₅O₂⁺

Dihydroxonium ion

h5o2+

374

LiCl^-

lithium chloride anion

licl-

375

LiCl⁺

lithium chloride cation

licl+

376

NaF^-

sodium fluoride anion

naf-

377

Potassium Fluoride

378

NaCl^-

sodium chloride anion

nacl-

379

NaCl⁺

sodium chloride cation

nacl+

380

KCl

Potassium Chloride

kcl

381

LiBr^-

lithium bromide anion

libr-

382

LiBr⁺

lithium bromide cation

libr+

383

NaBr^-

sodium bromide anion

nabr-

384

NaBr⁺

sodium bromide cation

nabr+

385

KBr

Potassium Bromide

kbr

386

Potassium Iodide

387

LiF^-

lithium fluoride anion

lif-

388

BeF^-

Beryllium monofluoride anion

bef-

389

BeF⁺

Beryllium monofluoride cation

bef+

390

MgF^-

magnesium fluoride anion

mgf-

391

MgF⁺

magnesium fluoride cation

mgf+

392

CaF

Calcium monofluoride

caf

393

MgCl^-

magnesium monochloride anion

mgcl-

394

MgCl⁺

magnesium monochloride cation

mgcl+

395

CaCl

calcium monochloride

cacl

396

TiCl

Titanium Monochloride

ticl

397

ZnF

Zinc monofluoride

znf

398

ZnF^-

Zinc monofluoride anion

znf-

399

ZnF⁺

Zinc monofluoride cation

znf+

400

ZnCl

Zinc monochloride

zncl

401

BeCl^-

beryllium monochloride anion

becl-

402

BeCl⁺

beryllium monochloride cation

becl+

403

BF^-

Boron monofluoride anion

bf-

404

BF⁺

Boron monofluoride cation

bf+

405

AlF^-

Aluminum monofluoride anion

alf-

406

AlF⁺

Aluminum monofluoride cation

alf+

407

BCl^-

boron monochloride anion

bcl-

408

BCl⁺

boron monochloride cation

bcl+

409

AlCl

Aluminum monochloride

alcl

410

AlCl^-

aluminum monochloride anion

alcl-

411

AlCl⁺

aluminum monochloride cation

alcl+

412

ScF

Scandium monofluoride

scf

413

BBr

Boron monobromide

bbr

414

GaF⁺

Gallium monofluoride cation

gaf+

415

GaCl⁺

Gallium monochloride cation

gacl+

416

AlI

Aluminum monoiodide

ali

417

CF^-

carbon monofluoride anion

cf-

418

CF⁺

carbon monofluoride cation

cf+

419

CCl^-

carbon monochloride anion

ccl-

420

CCl⁺

carbon monochloride cation

ccl+

421

SiF^-

silicon monofluoride anion

sif-

422

SiF⁺

silicon monofluoride cation

sif+

423

SiCl^-

silicon monochloride anion

sicl-

424

SiCl⁺

silicon monochloride cation

sicl+

425

CBr

Carbon monobromide

cbr

426

GeF⁺

Germanium monofluoride cation

gef+

427

NF^-

nitrogen monofluorine anion

nf-

428

NF⁺

nitrogen monofluoirde cation

nf+

429

NCl^-

nitrogen monochloride anion

ncl-

430

NCl⁺

nitrogen monochloride cation

ncl+

431

PF^-

phosphorus monofluoride anion

pf-

432

PF⁺

phosphorus monofluoride cation

pf+

433

PCl^-

phosphorus monochloride anion

pcl-

434

PCl⁺

phosphorus monochloride cation

pcl+

435

AsF

Arsenic monofluoride

asf

436

NBr

nitrogen monobromide

nbr

437

AsCl

Arsenic monochloride

ascl

438

SbF

Antimony monofluoride

sbf

439

SbCl

Antimony monochloride

sbcl

440

FO^-

flourine oxide anion

fo-

441

FO⁺

fluorine monoxide cation

fo+

442

ClO^-

chlorine monoxide anion

clo-

443

SF^-

sulfur monofluoride anion

sf-

444

SCl^-

sulfur monochloride anion

scl-

445

BrO^-

Bromine monoxide anion

bro-

446

SeF

Selenium monofluoride

sef

447

SeCl

Selenium monochloride

secl

448

Iodine monoxide

449

F₂^-

flourine diatomic anion

f2-

450

ClF^-

clorine monofluoride anion

clf-

451

Cl₂^-

chlorine diatomic anion

cl2-

452

BrF^-

bromine fluoride anion

brf-

453

BrF⁺

bromine fluoride cation

brf+

454

BrCl^-

bromine chloride anion

brcl-

455

BrCl⁺

bromine chloride cation

brcl+

456

I₂

Iodine diatomic

457

HCCl

Chloromethylene

hccl

458

CHBr

bromomethylene

chbr

459

HOBr

Hypobromous acid

hobr

460

HOBr⁺

Hypobromous acid cation

hobr+

461

HOI

Hypoiodous acid

hoi

462

F₂H⁺

Fluorine, protonated

f2h+

463

FHF

Hydrogen difluoride

fhf

464

FHF^-

Hydrogen difluoride anion

fhf-

465

Cl₂H⁺

Chlorine, protonated

cl2h+

466

CH₂F

fluoromethyl radical

ch2f

467

NH₂F

monofluoroamine

nh2f

468

H₂F₂

Hydrogen fluoride dimer

h2f2

469

CD₃F

methylfluoride-d3

cd3f

470

CD₃Cl

methyl chloride d3

cd3cl

471

SiH₃Br

bromosilane

sih3br

472

CH₃I

methyl iodide

ch3i

473

SiH₃I

Silyl Iodide

sih3i

474

Ne₂

Neon diatomic

ne2

475

Ne₂⁺

Neon diatomic cation

ne2+

476

Ar₂⁺

Argon diatomic cation

ar2+

477

Li₃

Lithium trimer

li3

478

Li₃⁺

Lithium trimer cation

li3+

479

C₃⁺

carbon trimer cation

c3+

480

C₃H₃

cyclopropenyl radical

cpr

481

C₃H₃

Propargyl radical

propargyl

482

C₃H₃^-

Propargyl anion

c3h3-

483

C₃H₃⁺

cyclopropenyl cation

cpr+

484

C₃H₃⁺

Propargyl cation

c3h3+

485

C₃H₅⁺

Allyl cation

allyl+

486

CH₃CHCH

1-propenyl radical

ch3chch

487

Zn(CH₃)₂

dimethyl zinc

dmz

488

C₃H₇⁺

cyclopropane, protonated

c3h7+

489

CH₃CHCH₃

Isopropyl radical

isopropyl

490

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

491

C₃H₈

Propane

propane

492

SiH₂(CH₃)₂

dimethylsilane

dms

493

LiCN

lithium cyanide

licn

494

NaCN

Sodium Cyanide

nacn

495

KCN

Potassium cyanide

kcn

496

CuCN

Copper cyanide

cucn

497

ZnCN

Zinc monocyanide

zncn

498

ZnNC

Zinc isocyanide

znnc

499

CN₂

3H-Diazirin-3-ylidene

cn2

500

NCN

Cyanoimidogen

ncn

501

N₃

azide radical

502

N₃^-

azide anion

n3-

503

N₃⁺

azide cation

n3+

504

HCCN

cyanomethylene

hccn

505

HCNN

diazomethyl radical

hcnn

506

CH₂N₂

diazirine

ch2n2

507

CH₂NN

diazomethane

ch2nn

508

NH₂CN

cyanamide

509

CH₃CN⁺

Acetonitrile cation

ch3cn+

510

CH₃NC

methyl isocyanide

ch3nc

511

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

512

NCNH₃⁺

Cyanamide, protonated

ncnh3+

513

CH₂CHNH

vinylazine

ch2chnh

514

CH₃CHN

methylmethaniminyl radical

ch3chn

515

NHCHNH₂

aminomethanimine

cn2h4

516

C₂H₅N

Aziridine

c2h5n

517

CH₂CHNH₂

aminoethene

518

CH₂NCH₃

N-methylmethanimine

nmm

519

CH₃CHNH

ethanimine

520

NH₂BHNH₂

diaminoborane

nh2bhnh2

521

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

522

C₂H₆N⁺

aziridine, protonated

c2h6n+

523

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

524

CH₃NHCH₃

Dimethylamine

ch3nhch3

525

CH₃PHCH₃

dimethylphosphine

ch3phch3

526

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

527

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

528

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

529

Li₂O

dilithium oxide

li2o

530

Li₂O⁺

dilithium oxide cation

li2o+

531

Li₂S

dilithium sulfide

li2s

532

Na₂O

disodium monoxide

na2o

533

CNO^-

fulminate

cno-

534

NCO^-

cyanate

nco-

535

SCN

thiocyanato radical

scn

536

SCN^-

thiocyanide anion

scn-

537

BO₂

Boron dioxide

bo2

538

BO₂^-

Boron dioxide anion

bo2-

539

BO₂⁺

Boron dioxide cation

bo2+

540

N₂O^-

Nitrous oxide anion

n2o-

541

N₂O⁺

Nitrous oxide cation

n2o+

542

NNS

Nitrogen sulfide

nns

543

PPO

Phosphorus oxide phosphide

ppo

544

CO₂^-

Carbon dioxide anion

co2-

545

CO₂⁺

Carbon dioxide cation

co2+

546

OCS⁺

Carbonyl sulfide cation

cos+

547

SiO₂

silicon dioxide

sio2

548

CS₂^-

Carbon disulfide anion

cs2-

549

CS₂⁺

Carbon disulfide cation

cs2+

550

TiO₂

Titanium dioxide

tio2

551

SiS₂

Silicon disulfide

sis2

552

GeS₂

Germanium disulfide

ges2

553

CSe₂

Carbon diselenide

cse2

554

SCTe

Carbon sulfide Telluride

scte

555

NO₂

Nitrogen dioxide

no2

556

NO₂^-

Nitrogen dioxide anion

no2-

557

NO₂⁺

Nitrogen dioxide cation

no2+

558

PO₂

Phosphorus dioxide

po2

559

PO₂^-

Phosphorus dioxide anion

po2-

560

PO₂⁺

Phosphorus dioxide cation

po2+

561

AsO₂

Aresenic dioxide

aso2

562

O₃^-

Ozone anion

o3-

563

O₃⁺

Ozone cation

o3+

564

SO₂^-

Sulfur dioxide anion

so2-

565

SO₂⁺

Sulfur dioxide cation

so2+

566

S₃^-

Sulfur trimer anion

s3-

567

S₃⁺

Sulfur trimer cation

s3+

568

SeO₂⁺

Selenium dioxide cation

seo2+

569

TeO₂

Tellurium Dioxide

teo2

570

CS₂H⁺

Carbon disulfide, protonated

cs2h+

571

HNCO

Isocyanic acid

hnco

572

HOCN

cyanic acid

hocn

573

HCO₂^-

formate anion

hco2-

574

HNNO

nitrosoazane

hnno

575

HNNO⁺

Nitrous oxide, N-protonated

hnno+

576

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

577

HCOO

formate neutral radical

hcoo

578

HOCO⁺

Hydrocarboxyl cation

hoco+

579

HNO₂

Nitrous acid

hno2

580

HNO₂⁺

nitrous acid cation

hno2+

581

SO₂H⁺

protonated sulfur dioxide

so2h+

582

CH₂CO⁺

Ketene cation

ch2co+

583

HCCOH

ethynol

hccoh

584

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

585

NH₂NO

Nitrosamide

nh2no

586

CH₂O₂

Dioxirane

diox

587

H₂COO

Dioxymethyl radical

h2coo

588

H₂COO⁺

dioxymethyl cation

h2coo+

589

H₂O₃

Hydrogen trioxide

h2o3

590

HSSSH

trisulfane

hsssh

591

NaOCH₃

Sodium methoxide

naoch3

592

CH₂BOH

hydroxy(methylene)borane

ch2boh

593

CH₃BO

Borane, methyloxo-

ch3bo

594

CH₂CHO

Vinyloxy radical

ch2cho

595

CH₂COH⁺

ketene, protonated

ch2coh+

596

CH₃CO^-

Acetyl anion

ch3co-

597

CH₃CO⁺

acetyl cation

ch3co+

598

CH₂NOH

formaldoxime

ch2noh

599

CH₃NO

nitrosomethane

ch3no

600

CHONH₂

formamide

601

CNOH₃

1,2-oxaziridine

cnoh3

602

HOCHNH

hydroxymethylimine

hochnh

603

CH₂OOH

CH2OOH radical

ch2ooh

604

CH₃OO

methylperoxy radical

ch3oo

605

CH₃OO^-

methylperoxy anion

ch3oo-

606

CH₃OO⁺

methylperoxy cation

ch3oo+

607

CH₂CHOH

ethenol

ch2choh

608

H₂CONH₂⁺

protonated formamide

h2conh2+

609

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

610

CH₂(OH)₂

methanediol

ch2o2h2

611

CH₃OOH

Methyl peroxide

ch3ooh

612

H₂OH₂CO

water formaldehyde dimer

h2oh2co

613

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

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

CH₃SeCH₃

dimethylselenide

dmse

622

CH₃OHH₂O

methanol water dimer

ch3ohh2o

623

H₂OCH₃OH

water methanol dimer

h2och3oh

624

CuF₂

Copper difluoride

cuf2

625

ZnF₂

Zinc difluoride

znf2

626

CNF

iso cyanogen fluoride

cnf

627

FCN

Cyanogen fluoride

fcn

628

ClCN

chlorocyanogen

clcn

629

BeF₂

Beryllium fluoride

bef2

630

MgF₂

Magnesium fluoride

mgf2

631

BeCl₂

Beryllium chloride

becl2

632

MgCl₂

Magnesium dichloride

mgcl2

633

CaCl₂

Calcium Chloride

cacl2

634

ZnCl₂

Zinc dichloride

zncl2

635

FCO

Carbonyl fluoride

fco

636

FCO⁺

Carbonyl fluoride cation

fco+

637

ClCO

carbonyl monochloride

clco

638

BF₂

Boron difluoride radical

bf2

639

FNS

Thionitrosyl fluoride

fns

640

FSN

Thiazyl fluoride

fsn

641

BrNO

Nitrosyl bromide

brno

642

INO

Nitrosyl iodide

ino

643

CF₂^-

Difluoromethylene anion

cf2-

644

CF₂⁺

Difluoromethylene cation

cf2+

645

CFCl

chlorofluoromethylene

cfcl

646

SiF₂⁺

Silicon difluoride cation

sif2+

647

CCl₂

dichloromethylene

ccl2

648

CCl₂^-

dichloromethylene anion

ccl2-

649

CCl₂⁺

dichloromethylene cation

ccl2+

650

SiCl₂

Dichlorosilylene

sicl2

651

GeF₂

Germanium difluoride

gef2

652

CBr₂

dibromomethylene

cbr2

653

FOO

Dioxygen monofluoride radical

foo

654

ClOO

chloroperoxy radical

cloo

655

ClOO⁺

chloroperoxy cation

cloo+

656

OClO⁺

Chlorine dioxide cation

oclo+

657

ClSO

Sulfur chloride oxide

clso

658

ClS₂

Sulfur chloride

cls2

659

OBrO

Bromine dioxide radical

obro

660

NF₂

Difluoroamino radical

nf2

661

NF₂⁺

Difluoroamino cation

nf2+

662

FClO

chlorosyl fluoride

fclo

663

F₂O

Difluorine monoxide

f2o

664

ClOF

Chlorine hypofluorite

clof

665

SF₂^-

sulfur difluoride anion

sf2-

666

SF₂⁺

sulfur difluoride cation

sf2+

667

Cl₂O

Dichlorine monoxide

cl2o

668

SCl₂

Sulfur dichloride

scl2

669

BrOCl

Bromine hypochlorite

brocl

670

BrOBr

Bromine oxide

brobr

671

F₃^-

trifluoride anion

f3-

672

Cl₃^-

trichloride anion

cl3-

673

I₃^-

triiodide

i3-

674

HCCF⁺

fluoroacetylene cation

hccf+

675

HCCCl

Chloroacetylene

hcccl

676

HCCBr

bromoacetylene

hccbr

677

HFCO

formyl fluoride

hfco

678

HFCO⁺

formyl fluoride cation

hfco+

679

COHCl

Formyl chloride

cohcl

680

COHBr

Formyl bromide

cohbr

681

BHF₂

Difluoroborane

bhf2

682

BHCl₂

Borane, dichloro-

bhcl2

683

CHCl₂

dichloromethyl radical

chcl2

684

HOClO

Chlorous acid

hoclo

685

CH₂FCl

fluorochloromethane

ch2fcl

686

CH₂BrF

Methane, bromofluoro-

ch2fbr

687

CH₂ClI

chloroiodomethane

ch2cli

688

CH₂BrI

bromoiodomethane

ch2bri

689

SiH₂Cl₂

dichlorosilane

sih2cl2

690

CH₂CHF⁺

fluoroethene cation

ch2chf+

691

C₂H₃Cl

Ethene, chloro-

ch2chcl

692

C₂H₃Br

vinyl bromide

c2h3br

693

C₂H₃I

Vinyl iodide

c2h3i

694

CH₃OCl

methyl hypochlorite

ch3ocl

695

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

696

CHClCH₃

1-chloroethyl radical

chclch3

697

C₂H₅F

fluoroethane

c2h5f

698

CH₃CH₂Cl

Ethyl chloride

c2h5cl

699

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

700

KrF₂

Krypton difluoride

krf2

701

XeF₂

Xenon difluoride

xef2

702

B₄H₁₀

Tetraborane(10)

b4h10

703

C₄⁺

Carbon tetramer cation

c4+

704

C₄H₂

Diacetylene

c4h2

705

C₂H₃CCH

1-Buten-3-yne

c2h3cch

706

C₄H₄

cyclobutadiene

cbd

707

H₂CCCCH₂

Butatriene

h2cccch2

708

C₄H₆

Cyclobutene

c822355

709

C₄H₆

Methylenecyclopropane

c6142730

710

CH₂CCHCH₃

1,2-Butadiene

butad12

711

CH₂CHCHCH₂

1,3-Butadiene

c106990

712

CH₃CCCH₃

2-Butyne

c503173

713

CHCCH₂CH₃

1-Butyne

c107006

714

CH₃CHCHCH₂

methylallyl radical

c4h7

715

C₄H₈

methylcyclopropane

mcp

716

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

717

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

718

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

719

B(CH₃)₃

trimethylborane

bme3

720

Al(CH₃)₃

trimethyl aluminum

tma

721

C(CH₃)₃

Tert-butyl radical

tbutyl

722

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

723

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

724

CH₃CH(CH₃)CH₃

Isobutane

isobutane

725

CH₃CH₂CH₂CH₃

Butane

butane

726

SiH(CH₃)₃

trimethylsilane

trimsi

727

Li₃N

trilithium nitride

li3n

728

C₂N₂

Cyanogen

c2n2

729

C₂N₂⁺

Cyanogen cation

c2n2+

730

P₄

Phosphorus tetramer

731

HCCCN

Cyanoacetylene

hcccn

732

HCCCN⁺

Cyanoacetylene cation

hcccn+

733

C₃H₃N

acrylonitrile

ch2chcn

734

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

735

CH₃N₃

methyl azide

ch3n3

736

NH₂CCNH₂

Diaminoacetylene

daa

737

NH₂CH₂CN

Aminoacetonitrile

aan

738

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

739

CH₅N₃

Guanidine

guanidine

740

C₄H₆

Bicyclo[1.1.0]butane

c157335

741

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

742

CH₆N₃⁺

guanidinium

ch6n3+

743

C₃H₇N

Cyclopropylamine

cpram

744

CH₇N₃

triaminomethane

tam

745

C₃H₇N

Azetidine

azet

746

C₄H₈

cyclobutane

cbutane

747

C₂H₈N₂

Ethylenediamine

ethdiam

748

CH₃NHNHCH₃

dimethyl hydrazine

dmh

749

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

750

N(CH₃)₃

Trimethylamine

trimeam

751

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

752

P(CH₃)₃

trimethylphosphine

tmp

753

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

754

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

755

Li₂O₂

dilithium dioxide

li2o2

756

C₃O

Tricarbon monoxide

c3o

757

B₂O₂

Diboron dioxide

b2o2

758

S₂N₂

Disulfur dinitride

s2n2

759

CO₃

Carbon trioxide

co3

760

CO₃^--

carbonate

co3--

761

NO₃

Nitrogen trioxide

no3

762

NO₃^-

nitrate anion

no3-

763

NO₃⁺

nitrogen trioxide cation

no3+

764

SO₃^-

Sulfur trioxide anion

so3-

765

SO₃⁺

Sulfur trioxide cation

so3+

766

SeO₃

selenium trioxide

seo3

767

TeO₃

Tellurium trioxide

teo3

768

HCO₃^-

bicarbonate anion

hco3-

769

HSO₃

Hydroxysulfonyl radical

hso3

770

NH₂NO₂

nitramide

nh2no2

771

C₂H₂CO

cyclopropenone

c2h2co

772

HCCCHO

2-propynal

hcccho

773

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

774

H₂CO₃

Carbonic acid

h2co3

775

H₂CS₃

thiocarbonic acid

h2cs3

776

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

777

H₂SO₃

Sulfurous acid

h2so3

778

C₂H₃NO

Nitrosoethylene

c2h3no

779

CH₃COO^-

acetate anion

ch3coo-

780

CH₃ONO

Methyl nitrite

ch3ono

781

NH₂COOH

Carbamic acid

nh2cooh

782

H₃BO₃

Boric acid

h3bo3

783

H₃CO₃⁺

carbonic acid, protonated

h3co3+

784

C₃H₄O

2-Propyn-1-ol

c107197

785

C₃H₄O

allenol

c9000071

786

C₃H₄O

Cyclopropanone

cpone

787

C₃H₄O

Methylketene

c6004440

788

NH₂CONH₂

Urea

urea

789

NH₂CONH₂⁺

Urea cation

urea+

790

NH₂CSNH₂

Thiourea

thiourea

791

C₂H₄O₂

1,3-dioxetane

c2h4o2

792

CH₃COOH

Acetic acid

ch3cooh

793

CH₃OCHO

methyl formate

ch3ocho

794

CHOCH₂OH

hydroxy acetaldehyde

haa

795

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

796

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

797

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

798

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

799

HCOOHH₂O

Formic acid water dimer

hcoohh2o

800

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

801

CH₃COCH₂

Acetonyl radical

ch3coch2

802

CH₃CHNOH

Acetaldoxime

acetaldoxime

803

CH₃CONH₂

Acetamide

acetamide

804

HCONHCH₃

N-methylformamide

nmfa

805

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

806

H₂NCOHNH₂⁺

urea, protonated

ureah+

807

C₂H₅OO

ethylperoxy radical

c2h5oo

808

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

809

C₃H₅OH

Cyclopropanol

cproh

810

C₃H₆O

2-Propen-1-ol

c107186

811

C₃H₆O

Acetone enol

enol

812

C₃H₆O

Oxetane

oxetane

813

C₃H₆O

Propylene oxide

prox

814

CH₃COCH₃

Acetone

acetone

815

CH₃COCH₃^-

acetone anion

ch3coch3-

816

C₃H₆S

Thietane

thietane

817

C₃H₆S

Thiirane, methyl-

methiirane

818

CH₃CSCH₃

Thioacetone

ch3csch3

819

C₂H₆O₂

1,2-Ethanediol

ethdiol

820

CH₃OOCH₃

dimethylperoxide

dmp

821

CH₃SOCH₃

Dimethyl sulfoxide

dmso

822

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

823

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

824

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

825

HOCH₂CH₂NH₂

monoethanolamine

mea

826

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

827

CH₃OC₂H₅

Ethane, methoxy-

etome

828

C₃H₇SH

1-Propanethiol

prsh

829

CH₃CHSHCH₃

2-Propanethiol

isoprsh

830

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

831

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

832

Na₂F₂

Sodium Fluoride Dimer

na2f2

833

Na₂Cl₂

Disodium dichloride

na2cl2

834

C₂F₂

difluoroacetylene

c2f2

835

C₂Cl₂

dichloroacetylene

c2cl2

836

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

837

FNO₂

Nitryl fluoride

fno2

838

FONO

Nitrosyl hypofluorite

fono

839

ClNO₂

Nitryl chloride

clno2

840

ClONO

chlorine nitrite

clono

841

BrONO

Bromine nitrite

brono

842

N₂F₂

(Z)-Difluorodiazene

n2f2_z

843

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

844

COFCl

Carbonic chloride fluoride

cofcl

845

CCl₂O

Phosgene

cl2co

846

Cl₂CS

Thiophosgene

cl2cs

847

COBr₂

Carbonic dibromide

cobr2

848

BF₃^-

Borane, trifluoro- anion

bf3-

849

AlF₂Cl

Aluminum chloride difluoride

alclf2

850

ScF₃

Scandium trifluoride

ScF3

851

AlFCl₂

Aluminum dichloride fluoride

alcl2f

852

AlCl₃

Aluminum trichloride

alcl3

853

BBr₃

Boron tribromide

bbr3

854

AlBr₃

Aluminum Bromide

albr3

855

ClO₃

Chlorine trioxide

clo3

856

ClO₃^-

chlorate anion

clo3-

857

BrO₃^-

Bromate anion

bro3-

858

CF₃

Trifluoromethyl radical

cf3

859

CF₃^-

Trifluoromethyl anion

cf3-

860

CF₃⁺

Trifluoromethyl cation

cf3+

861

SiF₃

Silicon trifluoride radical

sif3

862

SiF₃⁺

Silicon trifluoride cation

sif3+

863

CCl₃

Trichloromethyl radical

ccl3

864

CCl₃^-

Trichloromethyl anion

ccl3-

865

CCl₃⁺

Trichloromethyl cation

ccl3+

866

SiCl₃

trichlorosilyl radical

sicl3

867

SiCl₃⁺

trichlorosilyl cation

sicl3+

868

FOOF

Perfluoroperoxide

foof

869

ClO₂F

Chloryl fluoride

clo2f

870

F₂SO

Thionyl Fluoride

f2so

871

ClOOCl

Dichlorine dioxide

cloocl

872

FSSF

Difluorodisulfane

fssf

873

S₂F₂

Thio-thionyl fluoride

s2f2

874

SOCl₂

thionyl chloride

socl2

875

SeOCl₂

selenium oxychloride

seocl2

876

NF₃^-

Nitrogen trifluoride anion

nf3-

877

NF₃⁺

Nitrogen trifluoride cation

nf3+

878

PF₃

Phosphorus trifluoride

pf3

879

AsF₃

Arsenic trifluoride

asf3

880

PCl₃

Phosphorus trichloride

pcl3

881

SbF₃

Antimony Trifluoride

sbf3

882

AsCl₃

Arsenous trichloride

ascl3

883

SbCl₃

Antimony Trichloride

sbcl3

884

PBr₃

Phosphorus tribromide

pbr3

885

AsBr₃

Arsenic tribromide

asbr3

886

ClSSCl

Disulfur dichloride

s2cl2

887

SF₃

Sulfur trifluoride

sf3

888

ClF₃

Chlorine trifluoride

clf3

889

BrF₃

Bromine trifluoride

brf3

890

IF₃

iodone trifluoride

if3

891

CHF₂Cl

difluorochloromethane

chf2cl

892

CHFCl₂

fluorodichloromethane

chfcl2

893

CDCl₃

trichloromethane-d

cdcl3

894

CHCl₃

Chloroform

chcl3

895

SiHCl₃

Trichlorosilane

sihcl3

896

CHFClBr

fluorochlorobromomethane

chfclbr

897

CHF₂I

difluoroiodomethane

chf2i

898

CHFClI

fluorochloroiodomethane

chfcli

899

CHCl₂I

dichloroiodomethane

chcl2i

900

CHClBr₂

Methane, dibromochloro-

chclbr2

901

CHBr₃

bromoform

chbr3

902

CHI₃

Iodoform

chi3

903

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

904

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

905

C₂H₂F₂

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

c2h2f2e

906

C₂H₂F₂

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

c2h2f2z

907

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

908

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

909

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

910

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

911

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

912

CHClCHCl

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

chclchcle

913

CHClCHCl

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

chclchclz

914

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

915

CHBrCHBr

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

chbrchbre

916

CHBrCHBr

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

chbrchbrz

917

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

918

CH₃COF

Acetyl fluoride

ch3cof

919

CH₂ClCHO

chloroacetaldehyde

ch2clcho

920

CH₃COCl

Acetyl Chloride

ch3cocl

921

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

922

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

923

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

924

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

925

CH₂CFCH₃

2-fluoropropene

2fpro

926

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

927

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

928

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

929

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

930

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

931

CH₃CHFCH₃

2-Fluoropropane

prf2

932

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

933

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

934

CH₃CH₂CH₂Br

n-propyl bromide

prbr

935

CH₃CHBrCH₃

i-propyl bromide

iprbr

936

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

937

B₅H₉

pentaborane9

b5h9

938

C₅H₅

cyclopentadienyl radical

c5h5

939

C₅H₅^-

cylopentadienyl anion

c5h5-

940

C₅H₆

1,3-Cyclopentadiene

c542927

941

C₅H₆

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

c78808

942

C₅H₆

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

c2004695

943

C₅H₆

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

c1574409

944

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

945

C₅H₆

Cyclopropylacetylene

c6746947

946

C₅H₆

Propellane

propellane

947

C₅H₇

1,3-pentadienyl radical

pdyl

948

C₅H₇

cyclopentenyl radical

cpyl

949

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

950

C₅H₈

1,2-Pentadiene

c591957

951

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

952

C₅H₈

1,3-Pentadiene, (E)-

c2004708

953

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

954

C₅H₈

1,4-Pentadiene

c591935

955

C₅H₈

1-pentyne

a1pentyne

956

C₅H₈

2,3-Pentadiene

c591968

957

C₅H₈

Cyclobutane, methylene-

c1120565

958

C₅H₈

Cyclopentene

c142290

959

C₅H₈

Ethenylcyclopropane

c693867

960

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

961

C₅H₁₀

1-Butene, 2-methyl-

c563462

962

C₅H₁₀

2-Butene, 2-methyl-

c513359

963

C₅H₁₀

2-Pentene, (E)-

c646048

964

C₅H₁₀

2-Pentene, (Z)-

c627203

965

C₅H₁₀

Cyclopentane

c287923

966

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

967

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

968

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

969

C₅H₁₂

Butane, 2-methyl-

buta2

970

C₅H₁₂

Pentane

pentane

971

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

972

Si(CH₃)₄

tetramethylsilane

tms

973

N₂O₃

Dinitrogen trioxide

n2o3

974

C₃H₂N₂

Malononitrile

c3h2n2

975

CH₂N₄

1H-Tetrazole

1htz

976

C₃H₃N₂

imidazolyl radical

977

C₃H₃N₂^-

imidizolyl anion

im-

978

C₂H₃N₃

1H-1,2,4-Triazole

c288880

979

C₄H₄N

pyrrolide radical

c4h4n

980

C₄H₄N^-

pyrrolide anion

c4h4n-

981

C₃H₄N₂

1H-Imidazole

1himidaz

982

C₃H₄N₂

1H-Pyrazole

1hpyraz

983

C₃H₄N₂

2H-Imidazole

imid2h

984

C₃H₄N₂

4H-Imidazole

imid4h

985

C₄H₅N

(E)-2-Butenenitrile

c627269

986

C₄H₅N

(Z)-2-Butenenitrile

c1190767

987

C₄H₅N

2H-pyrrole

pyrrole2

988

C₄H₅N

3H-pyrrole

pyrrole3

989

C₄H₅N

Cyclopropanecarbonitrile

c5500210

990

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

991

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

992

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

993

C₄H₆N⁺

pyrrole, protonated

ppyr

994

C₃H₆N₂

3-Aminopropionitrile

c151188

995

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

996

CH₃CH₂CH₂CN

Butanenitrile

c109740

997

C₅H₈

Bicyclo[2.1.0]pentane

c185944

998

C₅H₈

Spiropentane

c157404

999

C₄H₉N

Cyclobutylamine

cbam

1000

C₄H₉N

Pyrrolidine

pyrrolidine

1001

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1002

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1003

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1004

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1005

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1006

NH(C₂H₅)₂

diethylamine

dea

1007

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1008

C₃O₂⁺

Carbon suboxide cation

c3o2+

1009

MgCO₃

Magnesium Carbonate

mgco3

1010

BeCO₃

Beryllium Carbonate

beco3

1011

ONONO

Nitrosyl nitrite

onono

1012

PO₄^---

phosphate

po4---

1013

SO₄^--

sulfate

so4--

1014

HOONO₂

peroxy nitric acid

hoono2

1015

HSO₄^-

bisulfate anion

hso4-

1016

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1017

C₃H₂O₂

Propiolic acid

c3h2o2

1018

CHOCOOH

oxo acetic acid

oaa

1019

H₂SO₄

Sulfuric acid

h2so4

1020

H₂SeO₄

Selenic acid

h2seo4

1021

C₃H₃NO

Oxazole

oxazole

1022

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1023

CH₃NO₃

Methyl nitrate

ch3no3

1024

H₃PO₄

Phosphoric Acid

h3po4

1025

C₄H₄O

Furan

furan

1026

C₄H₄O⁺

Furan cation

furan+

1027

CH₃COCCH

3-butyn-2-one

c1423605

1028

C₄H₄S

Thiophene

furans

1029

C₃H₄O₂

β–Propiolactone

beta

1030

C₃H₄O₂

2-Propenoic acid

propenoic2

1031

C₃H₄O₂

Methyl glyoxal

megly

1032

C₃H₄O₂

propanedial

1033

C₃H₄O₂

propenalol

1034

HOCHCCHOH

allenediol

aldiol

1035

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1036

C₂H₄O₃

trioxolane124

triox

1037

HOCH₂COOH

Hydroxyacetic acid

hac

1038

CH₂CHCONH₂

Acrylamide

c79061

1039

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1040

CH₅N₃S

Hydrazinecarbothioamide

c79196

1041

H₂NCH₂COOH

Glycine

glycine

1042

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1043

C₄H₆O

cis-2-butenal

butenal2c

1044

C₄H₆O

Cyclobutanone

cbutone

1045

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1046

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1047

CH₂CHOCHCH₂

Vinyl ether

vinylether

1048

CHOCHCHCH₃

2-Butenal

butenal2

1049

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1050

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1051

CH₂CHSCHCH₂

Divinyl sulfide

divis

1052

C₂H₆N₂O

Urea, methyl-

c598505

1053

C₃H₆O₂

1,3-Dioxolane

dioxolane

1054

CH₃CH₂COOH

Propanoic Acid

propanoic

1055

CH₃COOCH₃

methyl acetate

aame

1056

C₂H₆O₂S

Dimethyl sulfone

c67710

1057

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1058

C₃H₇NO

dimethylformamide

dmf

1059

C₃H₇NO

Propanamide

propanam

1060

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1061

C₄H₈O

Cyclobutanol

c2919235

1062

C₄H₈O

Furan, tetrahydro-

thf

1063

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1064

CH₃COCH₂CH₃

2-Butanone

buta2one

1065

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1066

CHOCH₂CH₂CH₃

Butanal

butanal

1067

C₃H₈O₂

1,3-Propanediol

c504632

1068

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1069

C₃H₈O₂

Methane, dimethoxy-

c109875

1070

C₃H₈O₂

Propylene glycol

c57556

1071

C₃H₈S₂

1,3-Propanedithiol

c109808

1072

C₄H₁₀O

1-Butanol

butanol1

1073

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1074

C₄H₁₀O

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

butanol2

1075

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1076

C₄H₁₀O

Ethoxy ethane

etoet

1077

C₄H₁₀O

Propane, 2-methoxy-

c598538

1078

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1079

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1080

C₂H₅SC₂H₅

Diethyl sulfide

etset

1081

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1082

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1083

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1084

FNO₃

Fluorine nitrate

fno3

1085

ClONO₂

Chlorine nitrate

clono2

1086

BrONO₂

Bromine nitrate

brono2

1087

TiCl₄

Titanium tetrachloride

ticl4

1088

ClO₄^-

perchlorate anion

clo4-

1089

BF₄^-

tetrafluoroboron anion

bf4-

1090

ClFO₃

Perchloryl fluoride

clfo3

1091

SO₂F₂

Sulfuryl fluoride

so2f2

1092

SO₂Cl₂

Sulfuryl chloride

so2cl2

1093

F₃NO

Nitrogen trifluoride oxide

f3no

1094

F₃PO

Phosphoryl fluoride

pf3o

1095

Cl₃PO

Phosphoryl chloride

pcl3o

1096

CF₄

Carbon tetrafluoride

cf4

1097

SiF₄

Silicon tetrafluoride

sif4

1098

TiF₄

Titanium tetrafluoride

tif4

1099

CFCl₃

Trichloromonofluoromethane

cfcl3

1100

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1101

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1102

SiCl₄

Silane, tetrachloro-

sicl4

1103

CF₃I

trifluoroiodomethane

cf3i

1104

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1105

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1106

GeCl₄

Germanium Tetrachloride

gecl4

1107

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1108

CFBr₃

fluorotribromomethane

cfbr3

1109

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1110

CBr₃Cl

tribromochloromethane

cbr3cl

1111

CF₂I₂

difluorodiiodomethane

cf2i2

1112

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1113

SiBr₄

Silicon tetrabromide

sibr4

1114

CBr₃I

tribromoiododmethane

cbr3i

1115

CI₄

tetraiodomethane

ci4

1116

SiI₄

silicon tetraiodide

sii4

1117

ClOF₃

Chlorine trifluoride oxide

clof3

1118

C₂HF₃

Trifluoroethylene

c2hf3

1119

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1120

CHClCCl₂

Trichloroethylene

chclccl2

1121

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1122

HClO₄

perchloric acid

hclo4

1123

HSO₃F

Fluorosulfonic acid

hso3f

1124

CF₃OH

trifluoromethanol

cf3oh

1125

CHClCCHCl

1,3-dichloroallene

chclcchcl

1126

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1127

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1128

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1129

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1130

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1131

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1132

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1133

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1134

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1135

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1136

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1137

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1138

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1139

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1140

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1141

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1142

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1143

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1144

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1145

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1146

CH₃CClCHCH₃

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

bute2cl2e

1147

CH₃CClCHCH₃

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

bute2cl2z

1148

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1149

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1150

C₄H₉F

1-fluorobutane

butaf1

1151

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1152

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1153

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1154

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1155

XeF₄

Xenon tetrafluoride

xef4

1156

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1157

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1158

C₆H₂

hexatriyne

c6h2

1159

C₆H₄

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

c6h4e

1160

C₆H₄

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

c6h4z

1161

C₆H₄

Benzyne

benzyne

1162

C₆H₅

phenyl

1163

C₆H₅^-

phenyl anion

phenyl-

1164

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1165

C₆H₆

2,4-Hexadiyne

hexadiyne

1166

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1167

C₆H₆

Benzene

benzene

1168

C₆H₆

Benzvalene

1169

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1170

C₆H₆

Trimethylenecycopropane

tmcp

1171

C₆H₆⁺

Benzene cation

c6h6+

1172

C₆H₇⁺

benzene, protonated

c6h7+

1173

C₆H₈

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

c821078

1174

C₆H₈

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

c59660650

1175

C₆H₈

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

hexatri135

1176

C₆H₈

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

hetr234c

1177

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1178

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1179

C₆H₈

3-Methylenecyclopentene

c930267

1180

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1181

C₆H₈

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

c30830207

1182

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1183

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1184

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1185

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1186

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1187

C₆H₁₀

1,5-Hexadiene

c592427

1188

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1189

C₆H₁₀

1-Hexyne

hexyne1

1190

C₆H₁₀

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

hexdi24ee

1191

C₆H₁₀

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

hexdi24ez

1192

C₆H₁₀

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

hexdi24zz

1193

C₆H₁₀

2-Hexyne

c764352

1194

C₆H₁₀

3-Hexyne

hexyne3

1195

C₆H₁₀

cyclohexene

1196

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1197

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1198

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1199

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1200

C₆H₁₂

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

dmcb12t

1201

C₆H₁₂

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

dmcb13t

1202

C₆H₁₂

(E)-2-Hexene

e2hexene

1203

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1204

C₆H₁₂

(E)-hex-3-ene

e3hexene

1205

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1206

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1207

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1208

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1209

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1210

C₆H₁₂

3-methylenepentane

c760214

1211

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1212

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1213

C₆H₁₂

Cyclohexane

cyclohexane

1214

C₆H₁₂

Cyclopentane, methyl-

c96377

1215

C₆H₁₂

Ethylcyclobutane

c4806615

1216

C₆H₁₂

hex-1-ene

hexene1

1217

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1218

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1219

C₆H₁₄

Hexane

hexane

1220

C₆H₁₄

Pentane, 2-methyl-

penta2

1221

C₆H₁₄

Pentane, 3-methyl-

penta3

1222

C₄N₂

2-Butynedinitrile

c4n2

1223

C₄H₂N₂

Fumaronitrile

c4h2n2

1224

C₂H₂N₄

sym-tetrazine

ttz

1225

C₃H₃N₃

1,3,5-Triazine

triazine135

1226

CH₃N₅

5-Aminotetrazole

c4418615

1227

C₄H₄N₂

1,3-Diazine

diazine13

1228

C₄H₄N₂

Pyrazine

pyrazine

1229

C₄H₄N₂

Pyridazine

pyridazine

1230

C₄H₄N₂

Succinonitrile

c110612

1231

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1232

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1233

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1234

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1235

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1236

C₅H₅N

Pyridine

pyridine

1237

B₃N₃H₆

borazine

1238

C₆H₆

Fulvene

fulvene

1239

C₅H₆N⁺

Pyridinium

c5h6n

1240

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1241

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1242

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1243

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1244

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1245

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1246

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1247

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1248

C₅H₉N

Pentanenitrile

c110598

1249

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1250

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1251

C₅H₁₁N

Cyclopentanamine

cypentam

1252

C₅H₁₁N

Piperidine

piper

1253

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1254

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1255

Li₂CO₃

Lithium Carbonate

li2co3

1256

Na₂CO₃

Sodium Carbonate

na2co3

1257

C₂O₄^--

oxalate anion

c2o4

1258

MgSO₄

Magnesium Sulfate

mgso4

1259

C₂H₂O₄

Oxalic Acid

oxalic

1260

C₂H₃NO₃

Oxamic acid

oxamic

1261

C₄H₄O₂

2(5H)-Furanone

furanone

1262

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1263

C₂H₄N₂O₂

Oxalamide

oxalamide

1264

C₂H₄N₂S₂

Ethanedithioamide

c79403

1265

C₂H₄CO₃

Ethylene carbonate

etco3

1266

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1267

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1268

C₂H₄O₄

Formic acid dimer

fadimer

1269

C₄H₅NO

3-Methylisoxazole

isox3m

1270

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1271

C₄H₅NS

4-Methylthiazole

c693958

1272

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1273

C₅H₆O

2H-Pyran

pyran2

1274

C₅H₆O

2-methylfuran

furan2m

1275

C₅H₆O

3-Methylfuran

furan3m

1276

C₅H₆O

Pentadienal

pdal

1277

C₅H₆S

Thiophene, 2-methyl-

c554143

1278

C₅H₆S

Thiophene, 3-methyl-

c616444

1279

C₄H₆O₂

2,3-Butanedione

c431038

1280

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1281

C₄H₆O₂

Crotonic Acid

crot

1282

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1283

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1284

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1285

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1286

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1287

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1288

C₄H₆OS

Vinyl sulfoxide

c1115157

1289

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1290

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1291

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1292

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1293

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1294

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1295

C₄H₇NO

2-Pyrrolidinone

c616455

1296

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1297

C₄H₇NO

Methacrylamide

c79390

1298

C₄H₇NO

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

c1120645

1299

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1300

C₃H₇ONO

Propyl nitrite

prono

1301

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1302

CH₃CH(NH₂)COOH

Alanine

alanine

1303

CH₃NHCH₂COOH

Sarcosine

sarcosine

1304

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1305

NH₂COOC₂H₅

Urethane

urethane

1306

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1307

C₅H₈O

Cyclopentanone

c120923

1308

C₅H₈O

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

c1487156

1309

C₅H₈O

Methyl cyclopropyl ketone

c765435

1310

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1311

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1312

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1313

C₄H₈O₂

1,3-Dioxane

dioxan13

1314

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1315

C₄H₈O₂

1,4-Dioxane

dioxan14

1316

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1317

C₄H₈O₂

Ethyl acetate

c141786

1318

C₄H₈OS

s-Ethyl thioacetate

c625605

1319

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1320

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1321

C₄H₉NO

Butanamide

c541355

1322

C₄H₉NO

Propanamide, 2-methyl-

c563837

1323

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1324

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1325

C₅H₁₀O

2-methylbutyraldehyde

2meba

1326

C₅H₁₀O

2-Pentanone

mpk

1327

C₅H₁₀O

Cyclopentanol

c96413

1328

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1329

C₅H₁₀O

Pentanal

pal

1330

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1331

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1332

C₅H₁₀S

Cyclopentanethiol

c1679078

1333

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1334

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1335

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1336

C₄H₁₀O₂

1,3-Butanediol

budiol13

1337

C₄H₁₀O₂

1,4-Butanediol

budiol14

1338

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1339

C₄H₁₀OS

Diethyl sulfoxide

c70291

1340

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1341

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1342

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1343

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1344

C₅H₁₂O

1-Pentanol

pentanol1

1345

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1346

C₅H₁₂O

2-Pentanol

peol2

1347

C₅H₁₂O

3-Pentanol

pentan3ol

1348

C₅H₁₂O

Butane, 1-methoxy-

meobu

1349

C₅H₁₂O

Propane, 1-ethoxy-

proet

1350

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1351

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1352

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1353

C₅H₁₂S

1-Pentanethiol

c110667

1354

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1355

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1356

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1357

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1358

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1359

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1360

C₅H₁₂S

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

c6163640

1361

ClCOClCO

Oxalyl chloride

oxcl

1362

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1363

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1364

B₂F₄

Diboron tetrafluoride

b2f4

1365

B₂Cl₄

Diboron tetrachloride

b2cl4

1366

C₂F₄

Tetrafluoroethylene

c2f4

1367

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1368

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1369

CFClCClF

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

cfclcclf

1370

CFClCFCl

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

cfclcfcl

1371

C₂FCl₃

fluorotrichloroethene

c2fcl3

1372

C₂Cl₄

Tetrachloroethylene

c2cl4

1373

CF₃OF

Trifluoromethylhypofluorite

cf3of

1374

SOF₄

Sulfur tetrafluoride oxide

sof4

1375

AsF₅

Arsenic pentafluoride

asf5

1376

PCl₅

Phosphorus pentachloride

pcl5

1377

SF₅

Sulfur pentafluoride

sf5

1378

SF₅⁺

pentafluoro sulfur cation

sf5+

1379

SbCl₅

Antimony pentachloride

sbcl5

1380

BrF₅

bromine pentafluoride

brf5

1381

ClF₅

chlorinepentafluoride

clf5

1382

CF₃CHO

trifluoroacetaldehyde

cf3cho

1383

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1384

CHFClCHClF

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

chfclchclf

1385

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1386

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1387

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1388

CHFClCHFCl

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

chfclchfcl

1389

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1390

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1391

CF₃COOH

trifluoroacetic acid

cf3cooh

1392

C₄H₃ClO

Furan, 2-chloro

fur2cl

1393

C₄H₃ClO

Furan,3-chloro

fur3cl

1394

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1395

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1396

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1397

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1398

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1399

C₄H₈Cl₂

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

c2211678

1400

C₄H₈Cl₂

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

c4028562

1401

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1402

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1403

C₄H₈O₂

Butanoic acid

bua

1404

C₆H₅CH₂

benzyl radical

benzyl

1405

C₇H₇

cycloheptatrienyl radical

c7h7

1406

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1407

C₆H₅CH₃

toluene

1408

C₇H₈

cycloheptatriene

cht

1409

C₇H₈

Norbornadiene

norbor

1410

C₇H₈

Quadricyclane

qucy

1411

C₇H₁₂

Norbornane

nor

1412

C₇H₁₄

cycloheptane

c7h14

1413

C₇H₁₆

2-methylhexane

2mhex

1414

C₇H₁₆

3-methylhexane

hex3m

1415

C₇H₁₆

heptane

1416

C₆H₇N

2-Methylpyridine

1417

C₆H₅NH₂

aniline

1418

C₆H₁₃N

2-Methylpiperidine

pip2m

1419

C₆H₁₃N

cyclohexanamine

cham

1420

C₆H₁₅N

triethylamine

tea

1421

N₂O₅

Dinitrogen pentoxide

n2o5

1422

C₄H₂O₃

Maleic Anhydride

malan

1423

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1424

C₅H₄O₂

furfural

1425

C₆H₅O

phenoxy radical

phenoxy

1426

C₅H₅NO

2(1H)-Pyridinone

c72762006

1427

C₅H₅NO

2(3H)-Pyridinone

c9000048

1428

C₅H₅NO

2(5H)-Pyridinone

c9000037

1429

C₅H₅NO

2-Pyridinol

c109104

1430

C₅H₅NO

3(2H)-Pyridinone

c9000004

1431

C₅H₅NO

3(4H)-Pyridinone

c9000026

1432

C₅H₅NO

3(6H)-Pyridinone

c9000015

1433

C₅H₅NO

3-Pyridinol

c109002

1434

C₅H₅NO

4(1H)-Pryidinone

c9000060

1435

C₅H₅NO

4(3H)-Pryidinone

c9000059

1436

C₅H₅NO

4-Pyridinol

c626642

1437

C₆H₅OH

phenol

1438

C₆H₆O

2,4-Cyclohexadienone

c24599573

1439

C₆H₆O

2,5-Cyclohexadienone

c5664335

1440

C₆H₅SH

Benzenethiol

phsh

1441

HO₂CCHNH₂CH₂OH

Serine

serine

1442

C₅H₈O₂

Acetylacetone

acac

1443

C₄H₈O₂S

Sulfolane

sulfolane

1444

C₇H₁₀

Norbornene

norbornene

1445

CH(C₂H₃)₃

trivinyl methane

tvm

1446

C₆H₁₀O

cyclohexanone

chexo

1447

C₆H₁₂O

hexanal

c6h12o

1448

C₃H₇OC₃H₇

di-n-propyl ether

propr

1449

CF₃COO^-

trifluoro acetate anion

cf3coo-

1450

CF₃COF

trifluoroacetyl fluoride

cf3cof

1451

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1452

PF₆

Hexafluorophosphate neutral

pf6

1453

PF₆^-

Hexafluorophosphate ion

pf6-

1454

SeF₆

Selenium hexafluoride

sef6

1455

SF₅Cl

sulfur chloropentafluoride

sf5cl

1456

CF₃CHF₂

pentafluoroethane

cf3chf2

1457

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1458

CF₃CHCl₂

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

cf3chcl2

1459

CHCl₂CClF₂

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

chcl2cclf2

1460

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1461

C₆H₅F

Fluorobenzene

bzf

1462

C₆H₅Cl

chlorobenzene

bzcl

1463

C₆H₅Br

bromobenzene

bzbr

1464

C₈H₆

Calicene

calicene

1465

C₆H₅CCH

phenylacetylene

phac

1466

C₈H₆

benzocyclobutadiene

bcbd

1467

C₈H₆

Pentalene

pentalene

1468

C₆H₅CHCH₂

Styrene

styrene

1469

C₈H₈

cubane

1470

C₈H₈

cyclooctatetraene

cot

1471

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1472

CH₃C₆H₄CH₃

meta-xylene

mxylene

1473

CH₃C₆H₄CH₃

paraxylene

pxylene

1474

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1475

C₈H₁₆

cyclooctane

cyclooct

1476

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1477

C₈H₁₈

Octane

c8h18

1478

C₆H₅CN

phenyl cyanide

phcn

1479

C₆H₁₂N₂

Triethylenediamine

ted

1480

C₄O₄^--

squarate dianion

c4o4--

1481

S₄N₄

Tetrasulfur tetranitride

s4n4

1482

S₈

Octasulfur

1483

C₆H₄O₂

parabenzoquinone

pbq

1484

C₄H₄N₂O₂

Uracil

uracil

1485

C₆H₅OCH₃

Anisole

anisole

1486

C₅H₉NO₂

Proline

proline

1487

C₆H₁₂O₂

Methyl pivalate

c598981

1488

C₆H₁₂O₂

Hexanoic acid

hexa

1489

C₄F₄

tetrafluorcyclobutadiene

c4f4

1490

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1491

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1492

CF₂ClCF₂Cl

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

cf2clcf2cl

1493

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1494

CF₂ClCFCl₂

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

cf2clcfcl2

1495

CF₃CCl₃

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

cf3ccl3

1496

C₂F₆

hexafluoroethane

c2f6

1497

IF₇

Iodine heptafluoride

if7

1498

C₆H₄F₂

metadifluorobenzene

mdfb

1499

C₆H₄F₂

orthodifluorobenzene

odfb

1500

C₆H₄F₂

1,4-difluorobenzene

pdfb

1501

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1502

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1503

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1504

C₆H₅NO

nitrosobenzene

bzno

1505

C₉H₈

Indene

indene

1506

C₉H₈

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

snt

1507

C₉H₁₂

n-propyl benzene

prbz

1508

C₉H₂₀

Nonane

nonane

1509

C(CN)₄

tetracyanomethane

c5n4

1510

C₅H₄N₄

purine

1511

C₈H₇N

Indole

indole

1512

C₃H₃N₃O₃

cyanuric acid

cyanuric

1513

C₆H₅NO₂

Nitrobenzene

c6h5no2

1514

C₆H₅COOH

benzoic acid

benzo

1515

CH₃COC₆H₅

acetophenone

acph

1516

C₃Cl₃N₃

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

c3cl3n3

1517

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1518

C₁₀H₈

Azulene

azu

1519

C₁₀H₈

naphthalene

naph

1520

C₁₀H₁₆

adamantane

1521

C₆N₄

Tetracyanoethylene

tcne

1522

C₆N₄^-

tetracyanoethylene anion

tcne-

1523

C₁₀H₂₂

Decane

decane

1524

C₄F₆

perfluorobutadiene

c4f6

1525

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1526

C₃F₈

perfluoropropane

c3f8

1527

Fe(CO)₅

Iron pentacarbonyl

ipc

1528

Fe(C₅H₅)₂

ferrocene

fecp2

1529

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1530

C₁₂H₈

Acenaphthylene

acenaph

1531

C₁₂H₈

biphenylene

biph

1532

C₁₂H₁₀

biphenyl

1533

C₁₂H₁₀

Heptalene

heptalene

1534

C₆H₁₂O₆

Inositol

inositol

1535

C₆F₆

hexafluorobenzene

c6f6

1536

S₂F₁₀

disulphur decafluoride

s2f10

1537

C₁₃H₁₀

Fluorene

fluorene

1538

C₁₄H₁₀

Anthracene

anth

1539

C₁₄H₁₀

Phenanthrene

phenanthrene

1540

C₁₄H₁₄

Bibenzyl

bibenzyl

1541

C₁₂H₁₀N₂

azobenzene

1542

C₆H₅COC₆H₅

benzophenone

1543

C₁₆H₁₀

Pyrene

pyrene

1544

C₁₈H₁₂

Tetracene

tetracene

1545

C₁₉H₁₆

Triphenylmethane

tpm

1546

C₂₄H₁₂

Coronene

coronene

1547

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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