CCCBDB List of Species with completed calculations

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List of which calculations are completed at wB97X-D /aug-cc-pVQZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li^-	Lithium atom anion	¹S	K_h
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al	Aluminum atom	²P	K_h
17	Al^-	Aluminum atom anion	³P	K_h
18	Al⁺	Aluminum atom cation	¹S	K_h
19	Ga	Gallium atom	²P
20	Ga^-	Gallium atom anion	³P	O_h
21	Ga⁺	Gallium atom cation	¹S
22	BH	Boron monohydride	¹Σ	C_∞v
23	BH	Boron monohydride	³Π	C_∞v
24	GaH	Gallium monohydride	¹Σ	C_∞v
25	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
26	BH₃⁺	boron trihydride cation	²B₂	C_2v
27	BH₃⁺	boron trihydride cation		C_2v
28	AlH₃	aluminum trihydride	¹A₁^'	D_3h
29	AlH₃^-	aluminum trihydride anion		C_3v
30	BH₄	borohydride	²B₂	C_2v
31	BH₄^-	borohydride anion	¹A₁	T_d
32	C	Carbon atom	³P₀	K_h
33	Si^-	Silicon atom anion	⁴S	K_h
34	Ge	Germanium atom	³P	K_h
35	Ge^-	Germanium anion	⁴S	K_h
36	Ge⁺	Germanium cation	²P	K_h
37	CH	Methylidyne	²Π_1/2	C_∞v
38	SiH	Silylidyne	²Π	C_∞v
39	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
40	GeH	germylidene	²Π	C_∞v
41	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
42	CH₂^-	methylene anion	²B₁	C_2v
43	GeH₂	germylene	¹A₁	C_2v
44	CH₃	Methyl radical	²A₁	D_3h
45	SiH₃	Silyl radical	²A₁	C_3v
46	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
47	GeH₃	Germyl radical	²A₁	C_3v
48	GeH₃⁺	germyl cation	¹A₁^'	D_3h
49	CH₄	Methane	¹A₁	T_d
50	SiH₂D₂	silane-d2
51	SiH₄	Silane	¹A₁	T_d
52	GeH₄	Germane	¹A₁	T_d
53	SiH₅⁺	Silane, protonated
54	N	Nitrogen atom	⁴S	K_h
55	P	Phosphorus atom	⁴S	K_h
56	V⁺	Vanadium atom cation	⁵D	K_h
57	As	Arsenic atomic	⁴S	K_h
58	As^-	Arsenic anion	³P	K_h
59	As⁺	Arsenic cation	³P	K_h
60	PH	phosphorus monohydride	³Σ^-	C_∞v
61	AsH	Arsenic monohydride	³Σ	C_∞v
62	NH₂	Amino radical	²B₁	C_2v
63	NH₂⁺	Amino cation	³B₁	C_2v
64	NH₂⁺	Amino cation	¹A₁	C_2v
65	NH₃	Ammonia	¹A₁	C_3v
66	NH₃^-	Ammonia anion	²A₁	C_3v
67	PH₃	Phosphine	¹A₁	C_3v
68	PH₃⁺	Phosphine cation	²A₁	C_3v
69	AsH₃	Arsine	¹A₁	C_3v
70	AsH₃⁺	Arsine cation	²A₁	C_3v
71	AsH₄⁺	Arsonium
72	NH₄	Ammonium radical
73	NH₄⁺	ammonium cation	¹A₁	T_d
74	PH₄	Phosphoranyl radical
75	PH₄⁺	phosphonium cation
76	O	Oxygen atom	³S	K_h
77	S	Sulfur atom	³P	K_h
78	S	Sulfur atom
79	S^-	Sulfur atom anion	²P	K_h
80	S⁺	Sulfur atom cation	⁴S	K_h
81	Se	Selenium atom	³P	K_h
82	Se^-	Selenium atom anion	²P	K_h
83	Se⁺	Selenium atom cation	⁴S	K_h
84	OH	Hydroxyl radical	²Π	C_∞v
85	OH^-	hydroxide anion	¹Σ	C_∞v
86	OH⁺	hydoxyl cation	³Σ	C_∞v
87	HS^-	mercapto anion	¹Σ	C_∞v
88	HS⁺	sulfur monohydride cation	³Σ	C_∞v
89	CrH	Chromium hydride	⁶Σ	C_∞v
90	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
91	HSe	Selenium monohydride	²Π	C_∞v
92	HSe^-	selenium monohydride anion	¹Σ	C_∞v
93	HSe⁺	selenium monohydride cation	³Σ	C_∞v
94	H₂O	Water	¹A₁	C_2v
95	H₂O^-	water anion	²A₁	C_2v
96	H₂O^-	water anion	²A^'	C_s
97	H₂O⁺	water cation	²B₁	C_2v
98	HDO	Water-d1	¹A₁	C_2v
99	H₂S	Hydrogen sulfide	¹A₁	C_2v
100	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
101	H₂Se	Hydrogen selenide	¹A₁	C_2v
102	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
103	H₃O⁺	hydronium cation	¹A₁	C_3v
104	H₃S⁺	Sulfonium cation	¹A₁	C_3v
105	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
106	F	Fluorine atom	²P	K_h
107	F^-	Fluorine atom anion	¹S	K_h
108	F⁺	Fluorine atom cation	³S	K_h
109	F⁺	Fluorine atom cation	¹D	K_h
110	Cl	Chlorine atom	²P	K_h
111	Cl^-	Chlorine atom anion	¹S	K_h
112	Cl⁺	Chlorine atom cation	³P	K_h
113	Cl⁺	Chlorine atom cation	¹D	K_h
114	Br	Bromine atom	²P	K_h
115	Br^-	Bromine atom anion	¹S	K_h
116	Br⁺	Bromine atom cation	³P	K_h
117	HF	Hydrogen fluoride	¹Σ	C_∞v
118	HF^-	hydrogen fluoride anion	²Σ	C_∞v
119	HF⁺	hydrogen fluoride cation	²Π	C_∞v
120	HCl	Hydrogen chloride	¹Σ	C_∞v
121	HCl^-	hydrogen chloride anion	²Σ	C_∞v
122	HCl⁺	hydrogen chloride cation	²Π	C_∞v
123	HBr	hydrogen bromide	¹Σ	C_∞v
124	HBr^-	hydrogen bromide anion	²Σ	C_∞v
125	HBr⁺	hydrogen bromide cation	²Π	C_∞v
126	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
127	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
128	Ne	Neon atom
129	Kr	Krypton atom	¹S	K_h
130	Kr⁺	Krypton cation	²P	K_h
131	HeLi⁺	Helium Lithium cation
132	ArH⁺	Argon hydride cation	¹Σ	C_∞v
133	KrH⁺	Protonated Krypton	¹Σ	C_∞v
134	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
135	NaLi	lithium sodium	¹Σ	C_∞v
136	Na₂	Sodium diatomic	¹Σ_g	D_∞h
137	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
138	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
139	BeMg	Beryllium Magnesium	¹Σ	C_∞v
140	LiAl	Lithium Aluminum
141	NaAl	Sodium aluminum	¹Σ	C_∞v
142	BAl	Boron Aluminum	³Σ	C_∞v
143	BGa	Boron Gallium	³Σ	C_∞v
144	AlGa	Aluminum Gallium	³Σ	C_∞v
145	AlGa	Aluminum Gallium	¹Σ	C_∞v
146	HBBH	Diborane(2)	³Σ_G	D_∞h
147	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
148	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
149	B₂H₆	Diborane	¹A_g	D_2h
150	B₂H₆⁺	Diborane cation
151	BSi	Boron silicide	⁴Σ	C_∞v
152	BSi	Boron silicide	²Σ	C_∞v
153	GeC	Germanium monocarbide	¹Σ	C_∞v
154	SiGe	Silicon Germanium
155	C₂H	Ethynyl radical	²Σ	C_∞v
156	C₂H^-	Ethynyl anion	¹Σ	C_∞v
157	C₂H₂	Acetylene	¹Σ_g	D_∞h
158	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
159	C₂H₂⁺	acetylene cation
160	H₂CC^-	vinylidene anion
161	HCCH^-	acetylene anion
162	Si₂H₂	disilyne
163	Si₂H₂	disilyne
164	Si₂H₂	disilyne
165	Si₂H₂	disilyne
166	CH₃Li	methyl lithium	¹A₁	C_3v
167	CH₂BH	methyleneborane	¹A₁	C_2v
168	C₂H₃	vinyl	²A^'	C_s
169	C₂H₃^-	vinyl anion	¹A^'	C_s
170	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
171	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
172	C₂H₄	Ethylene	¹A_g	D_2h
173	C₂H₄⁺	Ethylene cation	²B₃	D₂
174	Si₂H₄	Disilene
175	Si₂H₄	Disilene
176	Si₂H₄	Disilene
177	CH₃BH₂	methylborane	¹A^'	C_s
178	C₂H₅	Ethyl radical	²A^'	C_s
179	C₂H₆	Ethane	¹A_1g	D_3d
180	Si₂H₆	disilane	¹E_u	D_3d
181	LiN	Lithium Nitride	³Σ	C_∞v
182	LiP	Lithium monophosphide
183	LiP	Lithium monophosphide
184	MgN	Magnesium Nitride
185	MgN	Magnesium Nitride
186	BP	Boron monophosphide	³Π	C_∞v
187	BP	Boron monophosphide	¹Σ	C_∞v
188	GaP	Gallium monophosphide	³Σ	C_∞v
189	GaP	Gallium monophosphide	¹Σ	C_∞v
190	GaAs	Gallium arsenide	³Π
191	GaAs	Gallium arsenide	¹Σ
192	CN	Cyano radical	²Σ	C_∞v
193	SiP	Silicon monophosphide	²Π	C_∞v
194	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
195	N₂	Nitrogen diatomic
196	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
197	PN	Phosphorus mononitride	¹Σ	C_∞v
198	HCN	Hydrogen cyanide	¹Σ	C_∞v
199	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
200	HNC⁺	hydrogen isocyanide cation
201	HCP⁺	Phosphaethyne cation
202	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
203	LiNH₂	lithium amide
204	HBNH	Boranimine	¹Σ	C_∞v
205	H₂NN	Isodiazene
206	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
207	CH₂NH	Methanimine	¹A^'	C_s
208	CH₂NH⁺	Methanimine cation
209	CHNH₂	aminomethylene
210	CHNH₂⁺	Aminocarbene cation
211	BH₂NH₂	Boranamine
212	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
213	N₂H₄	Hydrazine	¹A	C₂
214	CH₃NH₂	methyl amine	¹A^'	C_s
215	SiH₃NH₂	Silane, amino
216	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
217	BH₃PH₃	borane phosphine
218	BH₃NH₃	borane ammonia	¹A₁	C_3v
219	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
220	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
221	N₂H₇⁺	ammonia ammonium dimer
222	LiSe	Lithium monoselenide
223	BO	boron monoxide	²Σ	C_∞v
224	GaO	Gallium monoxide	²Σ	C_∞v
225	GaS	Gallium monosulfide
226	CO	Carbon monoxide	¹Σ	C_∞v
227	CO^-	carbon monoxide anion	²Π	C_∞v
228	CO⁺	carbon monoxide cation	²Σ	C_∞v
229	SiO	Silicon monoxide	¹Σ	C_∞v
230	SiS	silicon monosulfide	¹Σ	C_∞v
231	CSe	Carbon monoselenide	¹Σ	C_∞v
232	GeO	Germanium monoxide	¹Σ	C_∞v
233	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
234	GeS	Germanium monosulfide	¹Σ	C_∞v
235	SiSe	Silicon Monoselenide
236	SiSe⁺	Silicon Monoselenide cation
237	GeSe	Germanium monoselenide
238	NO	Nitric oxide	²Π	C_∞v
239	NO^-	nitric oxide anion	³Σ	C_∞v
240	NO⁺	nitric oxide cation	¹Σ	C_∞v
241	NS	Mononitrogen monosulfide	²Π	C_∞v
242	PO	Phosphorus monoxide	²Π	C_∞v
243	PS	phosphorus sulfide	²Σ	C_∞v
244	NSe	Nitrogen monoselenide	²Π	C_∞v
245	AsS	Arsenic monosulfide	²Π	C_∞v
246	PSe	Phosphorus monoselenide	²Π	C_∞v
247	AsSe	Arsenic monoselenide	²Π	C_∞v
248	O₂	Oxygen diatomic	³Σ_g	D_∞h
249	O₂^-	oxygen diatomic anion	²Π	D_∞h
250	O₂^--	dioxygen dianion
251	SO	Sulfur monoxide	³Σ	C_∞v
252	SO	Sulfur monoxide	¹Σ	C_∞v
253	SO⁺	sulfur monoxide cation	²Π	C_∞v
254	S₂	Sulfur diatomic	³Σ_g	D_∞h
255	SeO	Selenium monoxide	³Σ	C_∞v
256	Se₂	Selenium diatomic	³Σ_g	D_∞h
257	LiOH	lithium hydroxide	¹Σ	C_∞v
258	BeOH	beryllium monohydroxide	²A^'	C_s
259	HBO	Boron hydride oxide	¹Σ	C_∞v
260	HBS	hydrogen boron sulfide	¹Σ	C_∞v
261	COH	Hydroxymethylidyne
262	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
263	HCO	Formyl radical	²A^'	C_s
264	HCO^-	formyl anion	¹A^'	C_s
265	HCO⁺	Formyl cation	¹Σ	C_∞v
266	HNO	Nitrosyl hydride	¹A^'	C_s
267	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
268	NOH	Hydroxyimidogen	³A^"	C_s
269	NOH⁺	O-protonated nitric oxide	²A^'	C_s
270	HO₂⁺	Hydroperoxy cation	³A^"	C_s
271	HSO⁺	Sulfur Monoxide, S-protonated
272	SOH	Sulfur Hydroxide
273	SOH⁺	Sulfur Monoxide, protonated
274	H₂CO	Formaldehyde	¹A₁	C_2v
275	H₂CO^-	formaldehyde anion	²A^'	C_s
276	H₂CO^-	formaldehyde anion
277	H₂CO⁺	formaldehyde cation	²B₂	C_2v
278	H₂CS	Thioformaldehyde	¹A₁	C_2v
279	H₂CS^-	thioformaldehyde anion
280	H₂CS^-	thioformaldehyde anion
281	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
282	H₂CSe	Selenoformaldehyde
283	H₂NO	nitroxide	²B₁	C_2v
284	H₂NO	nitroxide	²A^'	C_s
285	H₂O₂	Hydrogen peroxide	¹A	C₂
286	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
287	H₂OO	water oxide
288	HOSH	hydrogen thioperoxide
289	H₂S₂	Disulfane	¹A	C₂
290	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
291	H₂Se₂	hydrogen diselenide
292	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
293	CH₃O^-	methoxy anion	¹A₁	C_3v
294	CH₃O⁺	Methoxy cation	³A₁	C_3v
295	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
296	NH₂OH	hydroxylamine	¹A^'	C_s
297	NH₂OH⁺	Hydroxylamine cation
298	NH₂SH	Thiohydroxylamine
299	CH₃OH	Methyl alcohol	¹A^'	C_s
300	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
301	CH₃SH	Methanethiol	¹A^'	C_s
302	CH₃SH⁺	Methanethiol cation	²A^"	C_s
303	SiH₃OH	silanol
304	NH₂OH₂⁺	protonated hydroxylamine
305	NH₃OH⁺	N-protonated hydroxylamine
306	H₂OH₂O	water dimer	¹A^'	C_s
307	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
308	LiF	lithium fluoride	¹Σ	C_∞v
309	LiCl	lithium chloride	¹Σ	C_∞v
310	NaF⁺	sodium fluoride cation	²Σ	C_∞v
311	LiBr	Lithium Bromide	¹Σ	C_∞v
312	LiF⁺	lithium fluoride cation	²Π	C_∞v
313	ZnF	Zinc monofluoride	²Σ	C_∞v
314	BF	Boron monofluoride	¹Σ	C_∞v
315	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
316	GaF	Gallium monofluoride	¹Σ	C_∞v
317	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
318	AlBr	Aluminum monobromide
319	GaCl	Gallium monochloride	¹Σ_G	C_∞v
320	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
321	GaBr	Gallium monobromide
322	CF	Fluoromethylidyne	²Π	C_∞v
323	SiF	silicon monofluoride	²Π	C_∞v
324	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
325	SiCl	Clorosilylidyne	²Π	C_∞v
326	CBr	Carbon monobromide	²Π	C_∞v
327	GeF	Germanium monofluoride	²Π	C_∞v
328	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
329	GeCl	Germanium monochloride	²Π	C_∞v
330	GeCl⁺	Germanium monochloride cation
331	SiBr	Silicon monobromide	²Π	C_∞v
332	SiBr⁺	Silicon monobromide cation
333	NCl	nitrogen monochloride	³Σ	C_∞v
334	AsCl	Arsenic monochloride	³Σ	C_∞v
335	PBr	Phosphorus monobromide
336	FO	Oxygen monofluoride	²Π	C_∞v
337	ClO	Monochlorine monoxide	²Π	C_∞v
338	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
339	SF	Monosulfur monofluoride	²Π	C_∞v
340	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
341	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
342	BrO	Bromine monoxide	²Π	C_∞v
343	BrO⁺	Bromine monoxide cation
344	SBr	Sulfur monobromide radical
345	SBr⁺	Sulfur monobromide cation
346	SeCl	Selenium monochloride	²Π	C_∞v
347	SeBr	Selenium monobromide
348	BrCl	Bromine monochloride	¹Σ	C_∞v
349	F₂	Fluorine diatomic	¹Σ_g	D_∞h
350	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
351	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
352	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
353	ClF⁺	clorine monofluoride cation	²Π	C_∞v
354	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
355	BrF	Bromine monofluoride	¹Σ	C_∞v
356	Br₂	Bromine diatomic	¹Σ_g	D_∞h
357	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
358	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
359	HCF	Fluoromethylene	¹A^'	C_s
360	HCF	Fluoromethylene	³A^"	C_s
361	HSiF	fluorosilylene
362	HSiCl	Chlorosilylene
363	HSiBr	monobromosilylene
364	HOF	Hypofluorous acid	¹A^'	C_s
365	HOCl	hypochlorous acid	¹A^'	C_s
366	HOCl⁺	hypochlorous acid cation
367	F₂H⁺	Fluorine, protonated	¹A^'	C_s
368	ClFH⁺	Chlorine fluoride, F-protonated
369	FClH⁺	Chlorine fluoride, Cl-protonated
370	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
371	CH₂Br	bromomethyl radical
372	CH₂F	fluoromethyl radical	²A	C_s
373	CH₂F⁺	fluoromethyl cation
374	CH₂Cl⁺	chloromethyl cation
375	CH₂Cl	chloromethyl radical	²A^'	C_s
376	CH₂Cl	chloromethyl radical	²B₁	C_2v
377	NH₂Cl	chloramine	¹A^'	C_s
378	CH₃F⁺	methyl fluoride cation
379	CH₃F	Methyl fluoride	¹A₁	C_3v
380	CH₃Cl	Methyl chloride	¹A₁	C_3v
381	SiH₃F	monofluorosilane	¹A₁	C_3v
382	SiH₃Cl	chlorosilane	¹A₁	C₁
383	CH₃Br	methyl bromide	¹A₁	C_3v
384	GeH₃F	monofluorogermane
385	GeH₃Cl	monochlorogermane
386	NH₃Cl⁺	protonated monochloroammonia
387	CH₃ClH⁺	methyl chloride, protonated
388	NH₄Cl	Ammonium chloride
389	LiNe⁺	Lithium Neon cation
390	Ar₂	Argon diatomic	¹S_g	D_∞h
391	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
392	C₃	carbon trimer	¹Σ_g	D_∞h
393	C₃	carbon trimer	¹A₁	C_2v
394	SiC₂	Silicon dicarbide
395	C₃H₄	cyclopropene	¹A₁	C_2v
396	CH₂CCH₂	allene	¹A₁	D_2d
397	CH₃CCH	propyne	¹A^'	C_3v
398	C₃H₆	Cyclopropane	¹A₁^'	D_3h
399	CH₂CHCH₃	Propene	¹A^'	C_s
400	C₃H₇	n-Propyl radical	²A^"	C₁
401	C₃H₇⁺	cyclopropane, protonated
402	CH₃CHCH₃	Isopropyl radical	²A	C₂
403	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
404	C₃H₈	Propane	¹A₁	C_2v
405	Si₃H₈	trisilane
406	LiCN	lithium cyanide	¹Σ	C*V LiCN
407	ZnCN	Zinc monocyanide	²Σ	C_∞v
408	ZnNC	Zinc isocyanide	²Σ	C_∞v
409	AlCN	Aluminum monocyanide
410	AlNC	Aluminum isocyanide
411	CNN	Diazocarbene
412	N₃	azide radical	²Π_g	D_∞h
413	N₃⁺	azide cation	³Σ_g	D_∞h
414	N₃⁺	azide cation	³Σ	C_∞v
415	HN₃	hydrogen azide	¹A^'	C_s
416	HN₃⁺	Hydrazoic acid cation
417	HNCNH	diiminomethane	¹A	C₂
418	HNNNH⁺	1,2-Triazadienium
419	NH₂NN⁺	hydrazoic acid, protonated
420	CH₃CN	Acetonitrile	¹A₁	C_3v
421	HCNCH₂⁺	2H-Azirine cation
422	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
423	NH₂CNH⁺	cyanamide, cn protonated
424	NH₃CN⁺	cyanamide, amine protonated
425	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
426	CH₃CH₂NH₂	Ethylamine
427	Li₂O	dilithium oxide	¹Σ_g	D_∞h
428	Na₂O	disodium monoxide	¹Σ_g	Linear
429	Na₂O	disodium monoxide	¹A₁	C_2v
430	Na₂S	Sodium sulfide
431	Na₂S	Sodium sulfide
432	LiO₂	Lithium dioxide
433	NaO₂	Sodium superoxide
434	NCO	isocyanato radical	²Π	C_∞v
435	N₂O	Nitrous oxide	¹Σ	C_∞v
436	N₂O^-	Nitrous oxide anion	²A^'	C_s
437	CO₂	Carbon dioxide	¹Σ_g	D_∞h
438	OCS	Carbonyl sulfide	¹Σ	C_∞v
439	CS₂	Carbon disulfide	¹Σ_g	D_∞h
440	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
441	OCSe	Carbonyl selenide	¹Σ	C_∞v
442	SCSe	Carbon sulfide selenide
443	NO₂	Nitrogen dioxide	²A₁	C_2v
444	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
445	NSO	sulfinyl amidogen
446	SNO	Nitrogen oxide sulfide
447	O₃	Ozone	¹A₁	C_s
448	SO₂	Sulfur dioxide	¹A₁	C_2v
449	SSO	Disulfur monoxide	¹A^'	C_s
450	S₃	Sulfur trimer	¹A₁	C_2v
451	S₃	Sulfur trimer
452	SeO₂	Selenium dioxide	¹A₁	C_2v
453	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
454	HCCO	ketenyl radical	²Π	C_∞v
455	HCCO	ketenyl radical	²A^"	C_s
456	HCNO	fulminic acid	¹Σ	C_∞v
457	HOCO	Hydrocarboxyl radical	¹A^'	cis
458	HOCO	Hydrocarboxyl radical	¹A^'	trans
459	O₃H⁺	protonated ozone	¹A^'	C_s
460	O₃H⁺	protonated ozone
461	C₂H₂O	Oxirene	¹A₁	C_2v
462	CH₂CO	Ketene	¹A₁	C_2v
463	CH₂CS	Thioketene
464	Be(OH)₂	Beryllium hydroxide
465	H₂COO	Dioxymethyl radical	²A^'	C_s
466	H₂COO⁺	dioxymethyl cation	²A^'	C_s
467	HCOOH	Formic acid	¹A^'	C_s
468	HCOOH	Formic acid
469	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
470	BH₃CO	Borane carbonyl	¹A₁	C_3v
471	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
472	CH₂COH⁺	ketene, protonated
473	CH₂NOH	formaldoxime	¹A^'	C_s
474	CH₃NO	nitrosomethane	¹A^'	C_s
475	CNOH₃	1,2-oxaziridine	¹A	C₁
476	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
477	NHCHSH	Methanimidothioic acid
478	C₂H₄O	Ethylene oxide	¹A₁	C_2v
479	C₂H₄O⁺	ethylene oxide cation
480	CH₃CHO	Acetaldehyde	¹A^'	C_s
481	CH₃CHO⁺	acetaldehyde cation
482	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
483	C₂H₄S	Thiirane	¹A₁	C_2v
484	CH₂CHSH	Ethenethiol
485	NH₂CHOH⁺	Formamide, O-protonated
486	HSCH₂SH	Methanedithiol
487	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
488	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
489	CH₃CH₂OH	Ethanol	¹A^'	C_s
490	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
491	CH₃CH₂SH	ethanethiol	¹A^'	C_s
492	CH₃CH₂SH	ethanethiol	¹A	C₁
493	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
494	CH₃SCH₃⁺	dimethyl sulfide cation
495	CNF	iso cyanogen fluoride	¹Σ	C_∞v
496	BrCN	Cyanogen bromide	¹Σ	C_∞v
497	FBO	Boron monofluoride monoxide
498	BeBr₂	Beryllium bromide
499	BF₂	Boron difluoride radical	²A₁	C_2v
500	FNO	Nitrosyl fluoride	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

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

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

H₂O⁺

water cation

²B₁

C_2v

HDO

Water-d1

¹A₁

C_2v

H₂S

Hydrogen sulfide

¹A₁

C_2v

100

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

101

H₂Se

Hydrogen selenide

¹A₁

C_2v

102

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

103

H₃O⁺

hydronium cation

¹A₁

C_3v

104

H₃S⁺

Sulfonium cation

¹A₁

C_3v

105

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

106

Fluorine atom

²P

K_h

107

F^-

Fluorine atom anion

¹S

K_h

108

F⁺

Fluorine atom cation

³S

K_h

109

F⁺

Fluorine atom cation

¹D

K_h

110

Chlorine atom

²P

K_h

111

Cl^-

Chlorine atom anion

¹S

K_h

112

Cl⁺

Chlorine atom cation

³P

K_h

113

Cl⁺

Chlorine atom cation

¹D

K_h

114

Bromine atom

²P

K_h

115

Br^-

Bromine atom anion

¹S

K_h

116

Br⁺

Bromine atom cation

³P

K_h

117

Hydrogen fluoride

¹Σ

C_∞v

118

HF^-

hydrogen fluoride anion

²Σ

C_∞v

119

HF⁺

hydrogen fluoride cation

²Π

C_∞v

120

HCl

Hydrogen chloride

¹Σ

C_∞v

121

HCl^-

hydrogen chloride anion

²Σ

C_∞v

122

HCl⁺

hydrogen chloride cation

²Π

C_∞v

123

HBr

hydrogen bromide

¹Σ

C_∞v

124

HBr^-

hydrogen bromide anion

²Σ

C_∞v

125

HBr⁺

hydrogen bromide cation

²Π

C_∞v

126

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

127

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

128

Neon atom

129

Krypton atom

¹S

K_h

130

Kr⁺

Krypton cation

²P

K_h

131

HeLi⁺

Helium Lithium cation

132

ArH⁺

Argon hydride cation

¹Σ

C_∞v

133

KrH⁺

Protonated Krypton

¹Σ

C_∞v

134

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

135

NaLi

lithium sodium

¹Σ

C_∞v

136

Na₂

Sodium diatomic

¹Σ_g

D_∞h

137

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

138

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

139

BeMg

Beryllium Magnesium

¹Σ

C_∞v

140

LiAl

Lithium Aluminum

141

NaAl

Sodium aluminum

¹Σ

C_∞v

142

BAl

Boron Aluminum

³Σ

C_∞v

143

BGa

Boron Gallium

³Σ

C_∞v

144

AlGa

Aluminum Gallium

³Σ

C_∞v

145

AlGa

Aluminum Gallium

¹Σ

C_∞v

146

HBBH

Diborane(2)

³Σ_G

D_∞h

147

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

148

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

149

B₂H₆

Diborane

¹A_g

D_2h

150

B₂H₆⁺

Diborane cation

151

BSi

Boron silicide

⁴Σ

C_∞v

152

BSi

Boron silicide

²Σ

C_∞v

153

GeC

Germanium monocarbide

¹Σ

C_∞v

154

SiGe

Silicon Germanium

155

C₂H

Ethynyl radical

²Σ

C_∞v

156

C₂H^-

Ethynyl anion

¹Σ

C_∞v

157

C₂H₂

Acetylene

¹Σ_g

D_∞h

158

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

159

C₂H₂⁺

acetylene cation

160

H₂CC^-

vinylidene anion

161

HCCH^-

acetylene anion

162

Si₂H₂

disilyne

163

Si₂H₂

disilyne

164

Si₂H₂

disilyne

165

Si₂H₂

disilyne

166

CH₃Li

methyl lithium

¹A₁

C_3v

167

CH₂BH

methyleneborane

¹A₁

C_2v

168

C₂H₃

vinyl

²A^'

C_s

169

C₂H₃^-

vinyl anion

¹A^'

C_s

170

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

171

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

172

C₂H₄

Ethylene

¹A_g

D_2h

173

C₂H₄⁺

Ethylene cation

²B₃

D₂

174

Si₂H₄

Disilene

175

Si₂H₄

Disilene

176

Si₂H₄

Disilene

177

CH₃BH₂

methylborane

¹A^'

C_s

178

C₂H₅

Ethyl radical

²A^'

C_s

179

C₂H₆

Ethane

¹A_1g

D_3d

180

Si₂H₆

disilane

¹E_u

D_3d

181

LiN

Lithium Nitride

³Σ

C_∞v

182

LiP

Lithium monophosphide

183

LiP

Lithium monophosphide

184

MgN

Magnesium Nitride

185

MgN

Magnesium Nitride

186

Boron monophosphide

³Π

C_∞v

187

Boron monophosphide

¹Σ

C_∞v

188

GaP

Gallium monophosphide

³Σ

C_∞v

189

GaP

Gallium monophosphide

¹Σ

C_∞v

190

GaAs

Gallium arsenide

³Π

191

GaAs

Gallium arsenide

¹Σ

192

Cyano radical

²Σ

C_∞v

193

SiP

Silicon monophosphide

²Π

C_∞v

194

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

195

N₂

Nitrogen diatomic

196

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

197

Phosphorus mononitride

¹Σ

C_∞v

198

HCN

Hydrogen cyanide

¹Σ

C_∞v

199

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

200

HNC⁺

hydrogen isocyanide cation

201

HCP⁺

Phosphaethyne cation

202

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

203

LiNH₂

lithium amide

204

HBNH

Boranimine

¹Σ

C_∞v

205

H₂NN

Isodiazene

206

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

207

CH₂NH

Methanimine

¹A^'

C_s

208

CH₂NH⁺

Methanimine cation

209

CHNH₂

aminomethylene

210

CHNH₂⁺

Aminocarbene cation

211

BH₂NH₂

Boranamine

212

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

213

N₂H₄

Hydrazine

¹A

C₂

214

CH₃NH₂

methyl amine

¹A^'

C_s

215

SiH₃NH₂

Silane, amino

216

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

217

BH₃PH₃

borane phosphine

218

BH₃NH₃

borane ammonia

¹A₁

C_3v

219

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

220

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

221

N₂H₇⁺

ammonia ammonium dimer

222

LiSe

Lithium monoselenide

223

boron monoxide

²Σ

C_∞v

224

GaO

Gallium monoxide

²Σ

C_∞v

225

GaS

Gallium monosulfide

226

Carbon monoxide

¹Σ

C_∞v

227

CO^-

carbon monoxide anion

²Π

C_∞v

228

CO⁺

carbon monoxide cation

²Σ

C_∞v

229

SiO

Silicon monoxide

¹Σ

C_∞v

230

SiS

silicon monosulfide

¹Σ

C_∞v

231

CSe

Carbon monoselenide

¹Σ

C_∞v

232

GeO

Germanium monoxide

¹Σ

C_∞v

233

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

234

GeS

Germanium monosulfide

¹Σ

C_∞v

235

SiSe

Silicon Monoselenide

236

SiSe⁺

Silicon Monoselenide cation

237

GeSe

Germanium monoselenide

238

Nitric oxide

²Π

C_∞v

239

NO^-

nitric oxide anion

³Σ

C_∞v

240

NO⁺

nitric oxide cation

¹Σ

C_∞v

241

Mononitrogen monosulfide

²Π

C_∞v

242

Phosphorus monoxide

²Π

C_∞v

243

phosphorus sulfide

²Σ

C_∞v

244

NSe

Nitrogen monoselenide

²Π

C_∞v

245

AsS

Arsenic monosulfide

²Π

C_∞v

246

PSe

Phosphorus monoselenide

²Π

C_∞v

247

AsSe

Arsenic monoselenide

²Π

C_∞v

248

O₂

Oxygen diatomic

³Σ_g

D_∞h

249

O₂^-

oxygen diatomic anion

²Π

D_∞h

250

O₂^--

dioxygen dianion

251

Sulfur monoxide

³Σ

C_∞v

252

Sulfur monoxide

¹Σ

C_∞v

253

SO⁺

sulfur monoxide cation

²Π

C_∞v

254

S₂

Sulfur diatomic

³Σ_g

D_∞h

255

SeO

Selenium monoxide

³Σ

C_∞v

256

Se₂

Selenium diatomic

³Σ_g

D_∞h

257

LiOH

lithium hydroxide

¹Σ

C_∞v

258

BeOH

beryllium monohydroxide

²A^'

C_s

259

HBO

Boron hydride oxide

¹Σ

C_∞v

260

HBS

hydrogen boron sulfide

¹Σ

C_∞v

261

COH

Hydroxymethylidyne

262

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

263

HCO

Formyl radical

²A^'

C_s

264

HCO^-

formyl anion

¹A^'

C_s

265

HCO⁺

Formyl cation

¹Σ

C_∞v

266

HNO

Nitrosyl hydride

¹A^'

C_s

267

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

268

NOH

Hydroxyimidogen

³A^"

C_s

269

NOH⁺

O-protonated nitric oxide

²A^'

C_s

270

HO₂⁺

Hydroperoxy cation

³A^"

C_s

271

HSO⁺

Sulfur Monoxide, S-protonated

272

SOH

Sulfur Hydroxide

273

SOH⁺

Sulfur Monoxide, protonated

274

H₂CO

Formaldehyde

¹A₁

C_2v

275

H₂CO^-

formaldehyde anion

²A^'

C_s

276

H₂CO^-

formaldehyde anion

277

H₂CO⁺

formaldehyde cation

²B₂

C_2v

278

H₂CS

Thioformaldehyde

¹A₁

C_2v

279

H₂CS^-

thioformaldehyde anion

280

H₂CS^-

thioformaldehyde anion

281

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

282

H₂CSe

Selenoformaldehyde

283

H₂NO

nitroxide

²B₁

C_2v

284

H₂NO

nitroxide

²A^'

C_s

285

H₂O₂

Hydrogen peroxide

¹A

C₂

286

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

287

H₂OO

water oxide

288

HOSH

hydrogen thioperoxide

289

H₂S₂

Disulfane

¹A

C₂

290

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

291

H₂Se₂

hydrogen diselenide

292

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

293

CH₃O^-

methoxy anion

¹A₁

C_3v

294

CH₃O⁺

Methoxy cation

³A₁

C_3v

295

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

296

NH₂OH

hydroxylamine

¹A^'

C_s

297

NH₂OH⁺

Hydroxylamine cation

298

NH₂SH

Thiohydroxylamine

299

CH₃OH

Methyl alcohol

¹A^'

C_s

300

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

301

CH₃SH

Methanethiol

¹A^'

C_s

302

CH₃SH⁺

Methanethiol cation

²A^"

C_s

303

SiH₃OH

silanol

304

NH₂OH₂⁺

protonated hydroxylamine

305

NH₃OH⁺

N-protonated hydroxylamine

306

H₂OH₂O

water dimer

¹A^'

C_s

307

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

308

LiF

lithium fluoride

¹Σ

C_∞v

309

LiCl

lithium chloride

¹Σ

C_∞v

310

NaF⁺

sodium fluoride cation

²Σ

C_∞v

311

LiBr

Lithium Bromide

¹Σ

C_∞v

312

LiF⁺

lithium fluoride cation

²Π

C_∞v

313

ZnF

Zinc monofluoride

²Σ

C_∞v

314

Boron monofluoride

¹Σ

C_∞v

315

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

316

GaF

Gallium monofluoride

¹Σ

C_∞v

317

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

318

AlBr

Aluminum monobromide

319

GaCl

Gallium monochloride

¹Σ_G

C_∞v

320

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

321

GaBr

Gallium monobromide

322

Fluoromethylidyne

²Π

C_∞v

323

SiF

silicon monofluoride

²Π

C_∞v

324

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

325

SiCl

Clorosilylidyne

²Π

C_∞v

326

CBr

Carbon monobromide

²Π

C_∞v

327

GeF

Germanium monofluoride

²Π

C_∞v

328

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

329

GeCl

Germanium monochloride

²Π

C_∞v

330

GeCl⁺

Germanium monochloride cation

331

SiBr

Silicon monobromide

²Π

C_∞v

332

SiBr⁺

Silicon monobromide cation

333

NCl

nitrogen monochloride

³Σ

C_∞v

334

AsCl

Arsenic monochloride

³Σ

C_∞v

335

PBr

Phosphorus monobromide

336

Oxygen monofluoride

²Π

C_∞v

337

ClO

Monochlorine monoxide

²Π

C_∞v

338

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

339

Monosulfur monofluoride

²Π

C_∞v

340

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

341

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

342

BrO

Bromine monoxide

²Π

C_∞v

343

BrO⁺

Bromine monoxide cation

344

SBr

Sulfur monobromide radical

345

SBr⁺

Sulfur monobromide cation

346

SeCl

Selenium monochloride

²Π

C_∞v

347

SeBr

Selenium monobromide

348

BrCl

Bromine monochloride

¹Σ

C_∞v

349

F₂

Fluorine diatomic

¹Σ_g

D_∞h

350

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

351

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

352

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

353

ClF⁺

clorine monofluoride cation

²Π

C_∞v

354

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

355

BrF

Bromine monofluoride

¹Σ

C_∞v

356

Br₂

Bromine diatomic

¹Σ_g

D_∞h

357

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

358

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

359

HCF

Fluoromethylene

¹A^'

C_s

360

HCF

Fluoromethylene

³A^"

C_s

361

HSiF

fluorosilylene

362

HSiCl

Chlorosilylene

363

HSiBr

monobromosilylene

364

HOF

Hypofluorous acid

¹A^'

C_s

365

HOCl

hypochlorous acid

¹A^'

C_s

366

HOCl⁺

hypochlorous acid cation

367

F₂H⁺

Fluorine, protonated

¹A^'

C_s

368

ClFH⁺

Chlorine fluoride, F-protonated

369

FClH⁺

Chlorine fluoride, Cl-protonated

370

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

371

CH₂Br

bromomethyl radical

372

CH₂F

fluoromethyl radical

²A

C_s

373

CH₂F⁺

fluoromethyl cation

374

CH₂Cl⁺

chloromethyl cation

375

CH₂Cl

chloromethyl radical

²A^'

C_s

376

CH₂Cl

chloromethyl radical

²B₁

C_2v

377

NH₂Cl

chloramine

¹A^'

C_s

378

CH₃F⁺

methyl fluoride cation

379

CH₃F

Methyl fluoride

¹A₁

C_3v

380

CH₃Cl

Methyl chloride

¹A₁

C_3v

381

SiH₃F

monofluorosilane

¹A₁

C_3v

382

SiH₃Cl

chlorosilane

¹A₁

C₁

383

CH₃Br

methyl bromide

¹A₁

C_3v

384

GeH₃F

monofluorogermane

385

GeH₃Cl

monochlorogermane

386

NH₃Cl⁺

protonated monochloroammonia

387

CH₃ClH⁺

methyl chloride, protonated

388

NH₄Cl

Ammonium chloride

389

LiNe⁺

Lithium Neon cation

390

Ar₂

Argon diatomic

¹S_g

D_∞h

391

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

392

C₃

carbon trimer

¹Σ_g

D_∞h

393

C₃

carbon trimer

¹A₁

C_2v

394

SiC₂

Silicon dicarbide

395

C₃H₄

cyclopropene

¹A₁

C_2v

396

CH₂CCH₂

allene

¹A₁

D_2d

397

CH₃CCH

propyne

¹A^'

C_3v

398

C₃H₆

Cyclopropane

¹A₁^'

D_3h

399

CH₂CHCH₃

Propene

¹A^'

C_s

400

C₃H₇

n-Propyl radical

²A^"

C₁

401

C₃H₇⁺

cyclopropane, protonated

402

CH₃CHCH₃

Isopropyl radical

²A

C₂

403

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

404

C₃H₈

Propane

¹A₁

C_2v

405

Si₃H₈

trisilane

406

LiCN

lithium cyanide

¹Σ

C*V LiCN

407

ZnCN

Zinc monocyanide

²Σ

C_∞v

408

ZnNC

Zinc isocyanide

²Σ

C_∞v

409

AlCN

Aluminum monocyanide

410

AlNC

Aluminum isocyanide

411

CNN

Diazocarbene

412

N₃

azide radical

²Π_g

D_∞h

413

N₃⁺

azide cation

³Σ_g

D_∞h

414

N₃⁺

azide cation

³Σ

C_∞v

415

HN₃

hydrogen azide

¹A^'

C_s

416

HN₃⁺

Hydrazoic acid cation

417

HNCNH

diiminomethane

¹A

C₂

418

HNNNH⁺

1,2-Triazadienium

419

NH₂NN⁺

hydrazoic acid, protonated

420

CH₃CN

Acetonitrile

¹A₁

C_3v

421

HCNCH₂⁺

2H-Azirine cation

422

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

423

NH₂CNH⁺

cyanamide, cn protonated

424

NH₃CN⁺

cyanamide, amine protonated

425

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

426

CH₃CH₂NH₂

Ethylamine

427

Li₂O

dilithium oxide

¹Σ_g

D_∞h

428

Na₂O

disodium monoxide

¹Σ_g

Linear

429

Na₂O

disodium monoxide

¹A₁

C_2v

430

Na₂S

Sodium sulfide

431

Na₂S

Sodium sulfide

432

LiO₂

Lithium dioxide

433

NaO₂

Sodium superoxide

434

NCO

isocyanato radical

²Π

C_∞v

435

N₂O

Nitrous oxide

¹Σ

C_∞v

436

N₂O^-

Nitrous oxide anion

²A^'

C_s

437

CO₂

Carbon dioxide

¹Σ_g

D_∞h

438

OCS

Carbonyl sulfide

¹Σ

C_∞v

439

CS₂

Carbon disulfide

¹Σ_g

D_∞h

440

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

441

OCSe

Carbonyl selenide

¹Σ

C_∞v

442

SCSe

Carbon sulfide selenide

443

NO₂

Nitrogen dioxide

²A₁

C_2v

444

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

445

NSO

sulfinyl amidogen

446

SNO

Nitrogen oxide sulfide

447

O₃

Ozone

¹A₁

C_s

448

SO₂

Sulfur dioxide

¹A₁

C_2v

449

SSO

Disulfur monoxide

¹A^'

C_s

450

S₃

Sulfur trimer

¹A₁

C_2v

451

S₃

Sulfur trimer

452

SeO₂

Selenium dioxide

¹A₁

C_2v

453

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

454

HCCO

ketenyl radical

²Π

C_∞v

455

HCCO

ketenyl radical

²A^"

C_s

456

HCNO

fulminic acid

¹Σ

C_∞v

457

HOCO

Hydrocarboxyl radical

¹A^'

cis

458

HOCO

Hydrocarboxyl radical

¹A^'

trans

459

O₃H⁺

protonated ozone

¹A^'

C_s

460

O₃H⁺

protonated ozone

461

C₂H₂O

Oxirene

¹A₁

C_2v

462

CH₂CO

Ketene

¹A₁

C_2v

463

CH₂CS

Thioketene

464

Be(OH)₂

Beryllium hydroxide

465

H₂COO

Dioxymethyl radical

²A^'

C_s

466

H₂COO⁺

dioxymethyl cation

²A^'

C_s

467

HCOOH

Formic acid

¹A^'

C_s

468

HCOOH

Formic acid

469

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

470

BH₃CO

Borane carbonyl

¹A₁

C_3v

471

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

472

CH₂COH⁺

ketene, protonated

473

CH₂NOH

formaldoxime

¹A^'

C_s

474

CH₃NO

nitrosomethane

¹A^'

C_s

475

CNOH₃

1,2-oxaziridine

¹A

C₁

476

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

477

NHCHSH

Methanimidothioic acid

478

C₂H₄O

Ethylene oxide

¹A₁

C_2v

479

C₂H₄O⁺

ethylene oxide cation

480

CH₃CHO

Acetaldehyde

¹A^'

C_s

481

CH₃CHO⁺

acetaldehyde cation

482

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

483

C₂H₄S

Thiirane

¹A₁

C_2v

484

CH₂CHSH

Ethenethiol

485

NH₂CHOH⁺

Formamide, O-protonated

486

HSCH₂SH

Methanedithiol

487

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

488

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

489

CH₃CH₂OH

Ethanol

¹A^'

C_s

490

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

491

CH₃CH₂SH

ethanethiol

¹A^'

C_s

492

CH₃CH₂SH

ethanethiol

¹A

C₁

493

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

494

CH₃SCH₃⁺

dimethyl sulfide cation

495

CNF

iso cyanogen fluoride

¹Σ

C_∞v

496

BrCN

Cyanogen bromide

¹Σ

C_∞v

497

FBO

Boron monofluoride monoxide

498

BeBr₂

Beryllium bromide

499

BF₂

Boron difluoride radical

²A₁

C_2v

500

FNO

Nitrosyl fluoride

¹A^'

C_s

501

ClNO

Nitrosyl chloride

¹A^'

C_s

502

FNS

Thionitrosyl fluoride

¹A^'

C_s

503

FSN

Thiazyl fluoride

¹A^'

C_s

504

OPCl

Phosphorus oxychloride

505

CF₂

Difluoromethylene

¹A₁

D_∞h

506

CFCl

chlorofluoromethylene

¹A^'

C_s

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

ClSO

Sulfur chloride oxide

²A^"

C_s

513

BrOO

Bromine dioxide

514

OBrO

Bromine dioxide radical

²B₁

C_2v

515

PF₂

Phosphorus difluoride

516

PF₂⁺

Phosphorus difluoride cation

517

FClO

chlorosyl fluoride

¹A^'

C_s

518

ClOF

Chlorine hypofluorite

¹A^'

C_s

519

SF₂

sulfur difluoride

¹A₁

C_2v

520

SeF₂

Selenium difluoride

521

SeCl₂

Selenium Dichloride

522

SBr₂

Sulfur dibromide

523

SeBr₂

Selenium dibromide

524

Br₃^-

tribromide anion

525

SFCl

Sulfur chloride fluoride

526

HCCF

Fluoroacetylene

¹Σ

C_∞v

527

CHF₂

difluoromethyl radical

²A

C_s

528

CHF₂⁺

difluoromethyl cation

529

CHFCl

Chlorofluoromethyl radical

530

CHFCl⁺

Chlorofluoromethyl cation

531

CHCl₂⁺

dichloromethyl cation

532

NHF₂

difluoramine

533

NHCl₂

dichloroamine

534

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

535

SiH₂F₂

difluorosilane

536

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

537

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

538

CH₂Br₂

dibromomethane

¹A₁

C_2v

539

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

540

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

541

CH₂FOH

fluoromethanol

542

C₂H₅Br

Ethyl bromide

¹A^'

C_s

543

C₄

Carbon tetramer

³Σ_g

D_∞h

544

C₄

Carbon tetramer

545

C₄H₄

Tetrahedrane

546

C₄H₆

1-Methylcyclopropene

¹A

C₁

547

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

548

C₂N₂

Cyanogen

¹Σ_g

D_∞h

549

As₄

Arsenic tetramer

¹A₁

T_d

550

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

551

H₂CNCN

cyanamide, methylene

552

HNCCNH

Ethenediimine

553

C₂H₅CN

ethyl cyanide

¹A^'

C_s

554

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

555

CH₇N₃

triaminomethane

556

C₃O

Tricarbon monoxide

¹Σ

C_∞v

557

ONNO

NO dimer

¹A_g

trans C2H

558

ONNO

NO dimer

¹A₁

cis C2V

559

S₂N₂

Disulfur dinitride

¹A_G

D_2h

560

NO₃^-

nitrate anion

¹A₁^'

D_3h

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

C₂H₃NO

Nitrosoethylene

571

CH₃NCO

methylisocyante

572

CH₃NO₂

Methane, nitro-

¹A^'

C_s

573

H₃AlO₃

Aluminum hydroxide

574

CH₂CHCHO

Acrolein

¹A^'

C_s

575

CH₂CHCHO

Acrolein

576

NH₂CONH₂

Urea

¹A₁

C_2v

577

CH₃CH₂CHO

Propanal

¹A^'

C_s

578

CH₃COCH₃

Acetone

¹A₁

C_2v

579

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

580

Li₂F₂

Lithium fluoride dimer

581

CF₂O

Carbonic difluoride

¹A₁

C_2v

582

CF₂O⁺

Carbonic difluoride cation

583

BF₃⁺

boron trifluoride cation

584

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

585

BCl₃⁺

Boron Trichloride cation

586

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

587

CF₂Cl

difluorochloromethyl radical

588

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

589

CFCl₂

dichlorofluoromethyl radical

590

ClO₂F

Chloryl fluoride

¹A^'

C_s

591

SSCl₂

Thiothionyl chloride

592

NF₃

Nitrogen trifluoride

¹A₁

C_3v

593

NCl₃

nitrogen trichloride

¹A₁

C_3v

594

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

595

HClO₃

Chloric Acid

¹A^'

C_s

596

HClO₃

Chloric Acid

¹A

C₁

597

CHF₃

Methane, trifluoro-

¹A₁

C_3v

598

SiHF₃

trifluorosilane

599

CHCl₃

Chloroform

¹A₁

C_3v

600

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

601

CHFClBr

fluorochlorobromomethane

¹A

C₁

602

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

603

AsF₃H⁺

Arsenic trifluoride, protonated

604

CHBrCHBr

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

605

CHBrCHBr

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

606

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

607

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

608

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

609

CH₂CHCH₂F

Allyl Fluoride

610

CH₂CHCH₂F

Allyl Fluoride

611

CH₃CHCHF

trans-1-Fluoro-1-propene

612

CH₂FCH₂OH

2-fluoroethanol

613

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

614

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

615

B₅H₉

pentaborane9

616

C₅H₄

pentatetraene

617

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

618

B₂O₃

diboron trioxide

619

B₂O₃

diboron trioxide

620

C₃H₃NO

Isoxazole

¹A^'

C_s

621

C₄H₄O

Furan

¹A₁

C₂

622

CH₂CHSCHCH₂

Divinyl sulfide

623

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

624

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

625

GeF₄

Germanium tetrafluoride

¹A₁

T_d

626

CCl₄

Carbon tetrachloride

¹A₁

T_d

627

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

628

CH₂ClCCCl

1,3-dichloropropyne

629

CHCl₂CCH

3,3-dichloropropyne

630

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

631

C₂H₂N₂O

Furazan

632

C₆H₆

Benzene

¹A_1g

D_6h

633

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

634

C₃H₂O₃

vinylene carbonate

635

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

636

C₅H₆O

2H-Pyran

637

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

638

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

639

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

640

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

641

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

642

C₅H₄O₂

furfural

¹A^'

OCCO cis

643

C₅H₄O₂

furfural

¹A^'

OCCO trans

644

C₆H₁₂O

Oxepane

645

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

646

C₈H₈

cubane

¹A_1G

O_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K	Potassium atom	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH	Potassium hydride	kh
28	KH⁺	Potassium hydrogen cation	kh+
29	CuH	Copper monohydride	cuh
30	Be	Beryllium atom	be
31	Be^-	Beryllium atom anion	be-
32	Be⁺	Beryllium atom cation	be+
33	Mg	Magnesium atom	mg
34	Mg^-	Magnesium atom anion	mg-
35	Mg⁺	Magnesium atom cation	mg+
36	Ca	Calcium atom	ca
37	Ca^-	Calcium atom anion	ca-
38	Ca⁺	Calcium atom cation	ca+
39	Zn	Zinc atom	zn
40	Zn^-	Zinc atom anion	zn-
41	Zn⁺	Zinc atom cation	zn+
42	BeH	beryllium monohydride	beh
43	BeH^-	berylium monohydride anion	beh-
44	BeH⁺	beryllium monohydride cation	beh+
45	MgH^-	magnesium monohydride anion	mgh-
46	MgH⁺	magnesium monohydride cation	mgh+
47	CaH	Calcium monohydride	cah
48	CaH⁺	Calcium monohydride cation	cah+
49	TiH	Titanium monohydride	tih
50	ZnH	Zinc monohydride	znh
51	BeH₂	beryllium dihydride	beh2
52	CaH₂	Calcium Hydride	cah2
53	ZnH₂	Zinc hydride	znh2
54	B	Boron atom	b
55	B^-	Boron atom anion	b-
56	B⁺	Boron atom cation	b+
57	Sc	Scandium atom	sc
58	Sc⁺	Scandium cation	sc+
59	BH^-	boron monohydride anion	bh-
60	BH⁺	boron monohydride cation	bh+
61	AlH	aluminum monohydride	alh
62	AlH^-	aluminum monohydride anion	alh-
63	AlH⁺	aluminum monohydride cation	alh+
64	ScH	Scandium monohydride	sch
65	ScH⁺	Scandium monohydride cation	sch+
66	BH₂	boron dihydride	bh2
67	BH₂^-	boron dihydride anion	bh2-
68	BH₂⁺	Boron dihydride cation	bh2+
69	AlH₂	aluminum dihydride	alh2
70	AlH₂^-	aluminum dihydride anion	alh2-
71	AlH₂⁺	aluminum dihydride cation	alh2+
72	BH₃	boron trihydride	bh3
73	BH₃^-	boron trihydride anion	bh3-
74	AlH₃⁺	aluminum trihydride cation	alh3+
75	ScH₃	Scandium trihydride	sch3
76	GaH₃	Gallium trihydride	gah3
77	AlH₄^-	Aluminum tetrahydride anion	alh4-
78	C^-	Carbon atom anion	c-
79	C⁺	Carbon atom cation	c+
80	Si	Silicon atom	si
81	Si⁺	Silicon atom cation	si+
82	Ti	Titanium atom	ti
83	Ti^-	Titanium atom anion	ti-
84	Ti⁺	Titanium atom cation	ti+
85	Sn	Tin atom	sn
86	Sn⁺	Tin cation	sn+
87	CH^-	methylidyne anion	ch-
88	CH⁺	Methylidyne cation	ch+
89	SiH^-	silicon monohydride anion	sih-
90	CH₂	Methylene	ch2
91	CH₂⁺	methylene cation	ch2+
92	SiH₂	silicon dihydride	sih2
93	SiH₂^-	silicon dihydride anion	sih2-
94	SiH₂⁺	silicon dihydride cation	sih2+
95	GeH₂^-	germylene anion	geh2-
96	CH₃^-	methyl anion	ch3-
97	CH₃⁺	methyl cation	ch3+
98	SiH₃^-	Silyl anion	sih3-
99	CD₄	methane-d4	cd4
100	CH₂D₂	methane-d2	ch2d2
101	CH₃D	methane-d	ch3d
102	CH₄^-	Methane anion	ch4-
103	CH₄⁺	Methane cation	ch4+
104	CHD₃	methane-d3	chd3
105	SiH₄⁺	Silane cation	sih4+
106	SnH₄	Stannane	snh4
107	N^-	Nitrogen atom anion	n-
108	N⁺	Nitrogen atom cation	n+
109	P^-	Phosphorus atom anion	p-
110	P⁺	Phosphorus atom cation	p+
111	V	Vanadium atom	v
112	Sb	Antimony atom	sb
113	NH	Imidogen	nh
114	NH^-	Imidogen anion	nh-
115	NH⁺	imidogen cation	nh+
116	PH^-	phosphorus monohydride anion	ph-
117	PH⁺	phosphorus monohydride cation	ph+
118	AsH⁺	Arsenic monohydride cation	ash+
119	SbH	Antimony monohydride	sbh
120	ND₂	Amidogen-d2	nd2
121	NH₂^-	amino anion	nh2-
122	PH₂	Phosphino radical	ph2
123	PH₂^-	Phosphino anion	ph2-
124	PH₂⁺	Phosphino cation	ph2+
125	AsH₂	Arsenic dihydride	ash2
126	AsH₂⁺	Arsenic dihydride cation	ash2+
127	ND₃	Ammonia-d3	nd3
128	NH₃⁺	ammonia cation	nh3+
129	SbH₃	Stibine	sbh3
130	O^-	Oxygen atom anion	o-
131	O⁺	Oxygen atom cation	o+
132	Cr	Chromium atom	cr
133	Te	Tellurium atom	te
134	Te⁺	Tellurium atom cation	te+
135	DO	Hydroxyl-d	od
136	DS	Mercapto-d	ds
137	HS	Mercapto radical	hs
138	TeH	Telluryl radical	teh
139	D₂O	Deuterium oxide	d2o
140	D₂S	Hydrogen sulfide-d2	d2s
141	H₂S^-	Hydrogen sulfide anion	h2s-
142	H₂Te	Hydrogen Telluride	h2te
143	Mn	Manganese atom	mn
144	I	Iodine atom	iodine
145	I^-	Iodine atom anion	iodine-
146	I⁺	Iodine atom cation	iodine+
147	DF	Hydrofluoric acid-d	df
148	DCl	Hydrochloric acid-d	dcl
149	HI	Hydrogen iodide	hi
150	HI⁺	Hydrogen iodide cation	hi+
151	H₂F⁺	dihydrogen fluoride cation	h2f+
152	H₂I⁺	Iodonium	h2i+
153	Ne	Neon atom	ne
154	Ne^-	Neon atom anion	ne-
155	Ne⁺	Neon atom cation	ne+
156	Ar	Argon atom	ar
157	Ar^-	Argon atom anion	ar-
158	Ar⁺	Argon atom cation	ar+
159	Fe	Iron atom	fe
160	Xe	Xenon atom	xe
161	NeH	neon hydrogen	neh
162	NeH⁺	neon hydrogen cation	neh+
163	XeH⁺	Xenon, protonated	xeh+
164	Co	Cobalt atom	cobalt
165	Ni	Nickel atom	ni
166	Li₂	Lithium diatomic	li2
167	Li₂^-	lithium diatomic anion	li2-
168	Li₂⁺	lithium diatomic cation	li2+
169	NaLi^-	lithium sodium anion	lina-
170	NaLi⁺	lithium sodium cation	lina+
171	LiK	Lithium Potassium	lik
172	NaK	Sodium Potassium	nak
173	NaK⁺	Sodium Potassium diatomic cation	nak+
174	K₂	Potassium diatomic	k2
175	Cu₂	Copper diatomic	cu2
176	LiBe	Lithium Beryllium	libe
177	LiMg	Lithium magnesium	limg
178	NaBe	Sodium Beryllium	nabe
179	NaMg	Sodium Magnesium	namg
180	Be₂	Beryllium diatomic	be2
181	Be₂^-	Beryllium diatomic anion	be2-
182	Be₂⁺	Beryllium diatomic cation	be2+
183	Mg₂	Magnesium diatomic	mg2
184	Mg₂^-	magnesium diatomic anion	mg2-
185	Mg₂⁺	magnesium diatomic cation	mg2+
186	Ca₂	Calcium diatomic	ca2
187	LiB	Lithium boride	lib
188	BeB	Beryllium monoboride	beb
189	B₂	Boron diatomic	b2
190	B₂^-	Boron diatomic anion	b2-
191	B₂⁺	Boron diatomic cation	b2+
192	Al₂	Aluminum diatomic	al2
193	Al₂^-	aluminum diatomic anion	al2-
194	Al₂⁺	aluminum diatomic cation	al2+
195	Ga₂	Gallium diatomic	ga2
196	LiBH₄	Lithium borohydride	libh4
197	Al₂H₆	dialane	al2h6
198	Ga₂H₆	digallane	ga2h6
199	LiC	Lithium Carbide	lic
200	BeC	Beryllium Carbide	bec
201	CaC	Calcium monocarbide	cac
202	BC	boron monocarbide	bc
203	BC^-	boron monocarbide anion	bc-
204	BC⁺	boron monocarbide cation	bc+
205	AlC	Aluminum carbide	alc
206	C₂	Carbon diatomic	c2
207	C₂^-	carbon diatomic anion	c2-
208	C₂⁺	carbon diatomic cation	c2+
209	SiC	silicon monocarbide	sic
210	SiC^-	silicon monocarbide anion	sic-
211	SiC⁺	silicon monocarbide cation	sic+
212	Si₂	Silicon diatomic	si2
213	Si₂^-	silcon diatomic anion	si2-
214	Si₂⁺	silcon diatomic cation	si2+
215	Ge₂	Germanium diatomic	ge2
216	C₂H⁺	Ethynyl cation	c2h+
217	ZnCH₂	Zinc methylene	znch2
218	CCH₂	vinylidene	vinylidene
219	CuCH₃	monomethyl copper	cuch3
220	ZnCH₃	Zinc monomethyl	znch3
221	C₂H₄^-	Ethylene anion	c2h4-
222	CH₃CH	methylmethylene	ch3ch
223	CH₂SiH₂	silaethylene	ch2sih2
224	C₂H₅^-	Ethyl anion	c2h5-
225	C₂H₅⁺	Ethyl cation	c2h5+
226	C₂H₆⁺	ethane cation	c2h6+
227	CH₃SiH₃	methyl silane	ch3sih3
228	GeH₃CH₃	methyl germane	geh3ch3
229	C₂H₇⁺	Ethane, protonated	c2h7+
230	LiN⁺	Lithium Nitride cation	lin+
231	BeN	Beryllium mononitride	ben
232	BeN^-	Beryllium mononitride anion	ben-
233	BeN⁺	Beryllium mononitride cation	ben+
234	BN^-	boron nitride anion	bn-
235	AlN^-	aluminum mononitride anion	aln-
236	AlN⁺	aluminum mononitride cation	aln+
237	AlP	Aluminum monophosphide	alp
238	GaN	Gallium mononitride	gan
239	BN	boron nitride	bn
240	BN⁺	boron nitride cation	bn+
241	AlN	Aluminum nitride	aln
242	CN^-	cyanide anion	cn-
243	CN⁺	Cyano cation	cn+
244	CP	Carbon monophosphide	cp
245	CP^-	carbon monophosphide anion	cp-
246	CP⁺	carbon monophosphide cation	cp+
247	SiN	Silicon nitride	sin
248	SiN^-	silicon mononitride anion	sin-
249	SiN⁺	silicon mononitride cation	sin+
250	SiP^-	Silicon monophosphide anion	sip-
251	SiP⁺	Silicon monophosphide cation	sip+
252	TiN	Titanium mononitride	tin
253	N₂⁺	diatomic nitrogen cation	n2+
254	PN^-	phosphorus nitride anion	pn-
255	PN⁺	phosphorus nitride cation	pn+
256	P₂	Phosphorus diatomic	p2
257	P₂^-	phosphorus diatomic anion	p2-
258	P₂⁺	phosphorus diatomic cation	p2+
259	AsN	Arsenic mononitride	asn
260	AsP	Arsenic monophosphide	asp
261	SbN	Antimony nitride	sbn
262	As₂	Arsenic diatomic	as2
263	HNB	hydrogen nitrogen boron	hnb
264	HNC	hydrogen isocyanide	hnc
265	HCN^-	Hydrogen cyanide anion	hcn-
266	HCP	Phosphaethyne	hcp
267	NNH	Dinitrogen monohydride	nnh
268	HPO	Hydrogen phosphorus oxide	hpo
269	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
270	CNH₂	Aminomethylidyne radical	cnh2
271	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
272	H₂CN	Dihydrogen cyanide radical	h2cn
273	H₂CN⁺	hydrocyanonium cation	h2cn+
274	HCNH	methyleneazane	hcnh
275	HCNH⁺	N-protonated HCN	hcnh+
276	N₂H₂	(E)-diazene	n2h2
277	N₂H₂	(Z)-Diazene	n2h2z
278	CH₂PH	Phosphaethene	ch3p
279	N₂H₄⁺	hydrazine cation	n2h4+
280	P₂H₄	Diphosphine	p2h4
281	CH₃NH₂⁺	methyl amine cation	ch3nh2+
282	CH₃PH₂	Methyl phosphine	ch3ph2
283	CH₃NH₃⁺	protonated methylamine	ch3nh3+
284	NH₃NH₃	Ammonia Dimer	nh3nh3
285	LiO	lithium oxide	lio
286	LiO^-	lithium oxide anion	lio-
287	LiO⁺	lithium oxide cation	lio+
288	LiS	Lithium monosulfide	lis
289	LiS⁺	Lithium sulfide cation	lis+
290	NaO	sodium monoxide	nao
291	NaO^-	sodium oxide anion	nao-
292	NaO⁺	sodium oxide cation	nao+
293	KO	Potassium monoxide	ko
294	KO⁺	Potassium monoxide cation	ko+
295	NaS	Sodium sulfide	nas
296	CuO	Copper Monoxide	cuo
297	BeO	beryllium oxide	beo
298	BeO^-	Beryllium monoxide anion	beo-
299	BeO⁺	Beryllium monoxide cation	beo+
300	BeS	beryllium sulfide	bes
301	MgO	magnesium oxide	mgo
302	MgO^-	magnesium oxide anion	mgo-
303	MgO⁺	magnesium oxide cation	mgo+
304	CaO	Calcium monoxide	cao
305	MgS	magnesium sulfide	mgs
306	MgS^-	magnesium sulfide anion	mgs-
307	MgS⁺	magnesium sulfide cation	mgs+
308	CaS	Calcium sulfide	cas
309	ZnO	zinc monoxide	zno
310	ZnS	Zinc sulfide	zns
311	BeS^-	Beryllium monosulfide anion	bes-
312	BeS⁺	Beryllium monosulfide cation	bes+
313	BO^-	boron monoxide anion	bo-
314	AlO	Aluminum monoxide	alo
315	AlO^-	Aluminum monoxide anion	alo-
316	AlO⁺	aluminum monoxide cation	alo+
317	BS	boron sulfide	bs
318	BS^-	boron monosulfide anion	bs-
319	BS⁺	boron monosulfide cation	bs+
320	AlS	Aluminum sulfide	als
321	AlS^-	aluminum monosulfide anion	als-
322	AlS⁺	aluminum monosulfide cation	als+
323	ScO	Scandium monoxide	sco
324	BO⁺	boron monoxide cation	bo+
325	CS	carbon monosulfide	cs
326	CS^-	carbon monosulfide anion	cs-
327	CS⁺	carbon monosulfide cation	cs+
328	SiO^-	silicon monoxide anion	sio-
329	SiO⁺	silicon monoxide cation	sio+
330	SiS^-	silicon monosulfide anion	sis-
331	SiS⁺	silicon monosulfide cation	sis+
332	TiO	Titanium monoxide	tio
333	CSe^-	Carbon monoselenide anion	cse-
334	CSe⁺	Carbon monoselenide cation	cse+
335	NS^-	nitrogen sulfide anion	ns-
336	NS⁺	nitrogen sulfide cation	ns+
337	PO^-	phosphorus monoxide anion	po-
338	PO⁺	phosphorus monoxide cation	po+
339	PS^-	phosphorus monosulfide anion	ps-
340	PS⁺	phosphorus monosulfide cation	ps+
341	VO	Vanadium monoxide	vo
342	AsO	Arsenic monoxide	aso
343	O₂⁺	diatomic oxygen cation	o2+
344	SO^-	sulfur monoxide anion	so-
345	S₂^-	sulfur diatomic anion	s2-
346	S₂⁺	sulfur diatomic cation	s2+
347	SeO^-	selenium monoxide anion	seo-
348	SeO⁺	selenium monoxide cation	seo+
349	SeS	Selenium monosulfide	ses
350	SeS^-	selenium monosulfide anion	ses-
351	SeS⁺	selenium monosulfide cation	ses+
352	TeO	Tellurium monoxide	teo
353	Se₂^-	selenium diatomic anion	se2-
354	Se₂⁺	selenium diatomic cation	se2+
355	Te₂	Tellurium diatomic	te2
356	NaOH	sodium hydroxide	naoh
357	KOH	Potassium hydroxide	koh
358	MgOH	magnesium hydroxide	mgoh
359	CaOH	Calcium monohydroxide	caoh
360	HCS	Thioformyl radical	hcs
361	HCS^-	Thioformyl anion	hcs-
362	HCS⁺	Thioformyl cation	hcs+
363	HNO^-	Nitrosyl hydride anion	hno-
364	HNS	Sulfur imide	hns
365	HNS^-	Sulfur imide anion	hns-
366	HO₂	Hydroperoxy radical	ho2
367	HO₂^-	Hydroperoxy anion	ho2-
368	HS₂	Thiosulfeno radical	hs2
369	HOCH	hydroxycarbene	hoch
370	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
371	CH₂OH	Hydroxymethyl radical	ch2oh
372	CH₃O	Methoxy radical	ch3o
373	CH₃S	thiomethoxy	ch3s
374	NH₃O	Ammonia Oxide	nh3o
375	H₂POH	Phosphinous acid	h2poh
376	H₃PO	Phosphine oxide	h3po
377	NH₃S	sulfidoazane	nh3s
378	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
379	CH₃OH^-	Methyl alcohol anion	ch3oh-
380	CH₃SeH	Methane selenol	ch3seh
381	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
382	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
383	H₂ONH₃	Water Ammonia Dimer	h2onh3
384	LiCl^-	lithium chloride anion	licl-
385	LiCl⁺	lithium chloride cation	licl+
386	NaF	sodium fluoride	naf
387	NaF^-	sodium fluoride anion	naf-
388	KF	Potassium Fluoride	kf
389	NaCl	Sodium Chloride	nacl
390	NaCl^-	sodium chloride anion	nacl-
391	NaCl⁺	sodium chloride cation	nacl+
392	KCl	Potassium Chloride	kcl
393	CuF	Copper monofluoride	cuf
394	LiBr^-	lithium bromide anion	libr-
395	LiBr⁺	lithium bromide cation	libr+
396	CuCl	Copper monochloride	cucl
397	NaBr	Sodium Bromide	nabr
398	NaBr^-	sodium bromide anion	nabr-
399	NaBr⁺	sodium bromide cation	nabr+
400	KBr	Potassium Bromide	kbr
401	LiI	Lithium Iodide	lii
402	NaI	Sodium Iodide	nai
403	KI	Potassium Iodide	ki
404	LiF^-	lithium fluoride anion	lif-
405	BeF	Beryllium monofluoride	bef
406	BeF^-	Beryllium monofluoride anion	bef-
407	BeF⁺	Beryllium monofluoride cation	bef+
408	BeCl	beryllium monochloride	becl
409	MgF	Magnesium monofluoride	mgf
410	MgF^-	magnesium fluoride anion	mgf-
411	MgF⁺	magnesium fluoride cation	mgf+
412	CaF	Calcium monofluoride	caf
413	MgCl	magnesium monochloride	mgcl
414	MgCl^-	magnesium monochloride anion	mgcl-
415	MgCl⁺	magnesium monochloride cation	mgcl+
416	CaCl	calcium monochloride	cacl
417	TiCl	Titanium Monochloride	ticl
418	ZnF^-	Zinc monofluoride anion	znf-
419	ZnF⁺	Zinc monofluoride cation	znf+
420	ZnCl	Zinc monochloride	zncl
421	CaBr	Calcium monobromide	cabr
422	BeCl^-	beryllium monochloride anion	becl-
423	BeCl⁺	beryllium monochloride cation	becl+
424	BF^-	Boron monofluoride anion	bf-
425	BF⁺	Boron monofluoride cation	bf+
426	AlF^-	Aluminum monofluoride anion	alf-
427	AlF⁺	Aluminum monofluoride cation	alf+
428	BCl	boron monochloride	bcl
429	BCl^-	boron monochloride anion	bcl-
430	BCl⁺	boron monochloride cation	bcl+
431	AlCl	Aluminum monochloride	alcl
432	AlCl^-	aluminum monochloride anion	alcl-
433	AlCl⁺	aluminum monochloride cation	alcl+
434	ScF	Scandium monofluoride	scf
435	BBr	Boron monobromide	bbr
436	AlI	Aluminum monoiodide	ali
437	CF^-	carbon monofluoride anion	cf-
438	CF⁺	carbon monofluoride cation	cf+
439	CCl	carbon monochloride	ccl
440	CCl^-	carbon monochloride anion	ccl-
441	CCl⁺	carbon monochloride cation	ccl+
442	SiF^-	silicon monofluoride anion	sif-
443	SiCl^-	silicon monochloride anion	sicl-
444	SiCl⁺	silicon monochloride cation	sicl+
445	NF	nitrogen fluoride	nf
446	NF^-	nitrogen monofluorine anion	nf-
447	NF⁺	nitrogen monofluoirde cation	nf+
448	NCl^-	nitrogen monochloride anion	ncl-
449	NCl⁺	nitrogen monochloride cation	ncl+
450	PF	phosphorus monofluoride	pf
451	PF^-	phosphorus monofluoride anion	pf-
452	PF⁺	phosphorus monofluoride cation	pf+
453	PCl	phosphorus chloride	pcl
454	PCl^-	phosphorus monochloride anion	pcl-
455	PCl⁺	phosphorus monochloride cation	pcl+
456	AsF	Arsenic monofluoride	asf
457	NBr	nitrogen monobromide	nbr
458	SbF	Antimony monofluoride	sbf
459	SbCl	Antimony monochloride	sbcl
460	FO^-	flourine oxide anion	fo-
461	FO⁺	fluorine monoxide cation	fo+
462	ClO^-	chlorine monoxide anion	clo-
463	SF^-	sulfur monofluoride anion	sf-
464	SCl	sulfur monochloride	scl
465	SCl^-	sulfur monochloride anion	scl-
466	BrO^-	Bromine monoxide anion	bro-
467	SeF	Selenium monofluoride	sef
468	IO	Iodine monoxide	io
469	ClF^-	clorine monofluoride anion	clf-
470	Cl₂	Chlorine diatomic	cl2
471	Cl₂^-	chlorine diatomic anion	cl2-
472	BrF^-	bromine fluoride anion	brf-
473	BrF⁺	bromine fluoride cation	brf+
474	BrCl^-	bromine chloride anion	brcl-
475	BrCl⁺	bromine chloride cation	brcl+
476	IF	Iodine monofluoride	if
477	ICl	Iodine monochloride	icl
478	IBr	Iodine monobromide	ibr
479	I₂	Iodine diatomic	i2
480	I₂⁺	Iodine diatomic cation	i2+
481	HCCl	Chloromethylene	hccl
482	CHBr	bromomethylene	chbr
483	DOCl	Hypochlorous acid-d	docl
484	HOBr	Hypobromous acid	hobr
485	HOBr⁺	Hypobromous acid cation	hobr+
486	HOI	Hypoiodous acid	hoi
487	FHF	Hydrogen difluoride	fhf
488	FHF^-	Hydrogen difluoride anion	fhf-
489	NH₂F	monofluoroamine	nh2f
490	H₂F₂	Hydrogen fluoride dimer	h2f2
491	CD₃F	methylfluoride-d3	cd3f
492	CD₃Cl	methyl chloride d3	cd3cl
493	SiH₃Br	bromosilane	sih3br
494	CH₃I	methyl iodide	ch3i
495	SiH₃I	Silyl Iodide	sih3i
496	Ne₂	Neon diatomic	ne2
497	Ne₂⁺	Neon diatomic cation	ne2+
498	Li₃	Lithium trimer	li3
499	Li₃⁺	Lithium trimer cation	li3+
500	C₃⁺	carbon trimer cation	c3+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

100

CH₂D₂

methane-d2

ch2d2

101

CH₃D

methane-d

ch3d

102

CH₄^-

Methane anion

ch4-

103

CH₄⁺

Methane cation

ch4+

104

CHD₃

methane-d3

chd3

105

SiH₄⁺

Silane cation

sih4+

106

SnH₄

Stannane

snh4

107

N^-

Nitrogen atom anion

108

N⁺

Nitrogen atom cation

109

P^-

Phosphorus atom anion

110

P⁺

Phosphorus atom cation

111

Vanadium atom

112

Antimony atom

113

Imidogen

114

NH^-

Imidogen anion

nh-

115

NH⁺

imidogen cation

nh+

116

PH^-

phosphorus monohydride anion

ph-

117

PH⁺

phosphorus monohydride cation

ph+

118

AsH⁺

Arsenic monohydride cation

ash+

119

SbH

Antimony monohydride

sbh

120

ND₂

Amidogen-d2

nd2

121

NH₂^-

amino anion

nh2-

122

PH₂

Phosphino radical

ph2

123

PH₂^-

Phosphino anion

ph2-

124

PH₂⁺

Phosphino cation

ph2+

125

AsH₂

Arsenic dihydride

ash2

126

AsH₂⁺

Arsenic dihydride cation

ash2+

127

ND₃

Ammonia-d3

nd3

128

NH₃⁺

ammonia cation

nh3+

129

SbH₃

Stibine

sbh3

130

O^-

Oxygen atom anion

131

O⁺

Oxygen atom cation

132

Chromium atom

133

Tellurium atom

134

Te⁺

Tellurium atom cation

te+

135

Hydroxyl-d

136

Mercapto-d

137

Mercapto radical

138

TeH

Telluryl radical

teh

139

D₂O

Deuterium oxide

d2o

140

D₂S

Hydrogen sulfide-d2

d2s

141

H₂S^-

Hydrogen sulfide anion

h2s-

142

H₂Te

Hydrogen Telluride

h2te

143

Manganese atom

144

Iodine atom

iodine

145

I^-

Iodine atom anion

iodine-

146

I⁺

Iodine atom cation

iodine+

147

Hydrofluoric acid-d

148

DCl

Hydrochloric acid-d

dcl

149

Hydrogen iodide

150

HI⁺

Hydrogen iodide cation

hi+

151

H₂F⁺

dihydrogen fluoride cation

h2f+

152

H₂I⁺

Iodonium

h2i+

153

Neon atom

154

Ne^-

Neon atom anion

ne-

155

Ne⁺

Neon atom cation

ne+

156

Argon atom

157

Ar^-

Argon atom anion

ar-

158

Ar⁺

Argon atom cation

ar+

159

Iron atom

160

Xenon atom

161

NeH

neon hydrogen

neh

162

NeH⁺

neon hydrogen cation

neh+

163

XeH⁺

Xenon, protonated

xeh+

164

Cobalt atom

cobalt

165

Nickel atom

166

Li₂

Lithium diatomic

li2

167

Li₂^-

lithium diatomic anion

li2-

168

Li₂⁺

lithium diatomic cation

li2+

169

NaLi^-

lithium sodium anion

lina-

170

NaLi⁺

lithium sodium cation

lina+

171

LiK

Lithium Potassium

lik

172

NaK

Sodium Potassium

nak

173

NaK⁺

Sodium Potassium diatomic cation

nak+

174

K₂

Potassium diatomic

175

Cu₂

Copper diatomic

cu2

176

LiBe

Lithium Beryllium

libe

177

LiMg

Lithium magnesium

limg

178

NaBe

Sodium Beryllium

nabe

179

NaMg

Sodium Magnesium

namg

180

Be₂

Beryllium diatomic

be2

181

Be₂^-

Beryllium diatomic anion

be2-

182

Be₂⁺

Beryllium diatomic cation

be2+

183

Mg₂

Magnesium diatomic

mg2

184

Mg₂^-

magnesium diatomic anion

mg2-

185

Mg₂⁺

magnesium diatomic cation

mg2+

186

Ca₂

Calcium diatomic

ca2

187

LiB

Lithium boride

lib

188

BeB

Beryllium monoboride

beb

189

B₂

Boron diatomic

190

B₂^-

Boron diatomic anion

b2-

191

B₂⁺

Boron diatomic cation

b2+

192

Al₂

Aluminum diatomic

al2

193

Al₂^-

aluminum diatomic anion

al2-

194

Al₂⁺

aluminum diatomic cation

al2+

195

Ga₂

Gallium diatomic

ga2

196

LiBH₄

Lithium borohydride

libh4

197

Al₂H₆

dialane

al2h6

198

Ga₂H₆

digallane

ga2h6

199

LiC

Lithium Carbide

lic

200

BeC

Beryllium Carbide

bec

201

CaC

Calcium monocarbide

cac

202

boron monocarbide

203

BC^-

boron monocarbide anion

bc-

204

BC⁺

boron monocarbide cation

bc+

205

AlC

Aluminum carbide

alc

206

C₂

Carbon diatomic

207

C₂^-

carbon diatomic anion

c2-

208

C₂⁺

carbon diatomic cation

c2+

209

SiC

silicon monocarbide

sic

210

SiC^-

silicon monocarbide anion

sic-

211

SiC⁺

silicon monocarbide cation

sic+

212

Si₂

Silicon diatomic

si2

213

Si₂^-

silcon diatomic anion

si2-

214

Si₂⁺

silcon diatomic cation

si2+

215

Ge₂

Germanium diatomic

ge2

216

C₂H⁺

Ethynyl cation

c2h+

217

ZnCH₂

Zinc methylene

znch2

218

CCH₂

vinylidene

219

CuCH₃

monomethyl copper

cuch3

220

ZnCH₃

Zinc monomethyl

znch3

221

C₂H₄^-

Ethylene anion

c2h4-

222

CH₃CH

methylmethylene

ch3ch

223

CH₂SiH₂

silaethylene

ch2sih2

224

C₂H₅^-

Ethyl anion

c2h5-

225

C₂H₅⁺

Ethyl cation

c2h5+

226

C₂H₆⁺

ethane cation

c2h6+

227

CH₃SiH₃

methyl silane

ch3sih3

228

GeH₃CH₃

methyl germane

geh3ch3

229

C₂H₇⁺

Ethane, protonated

c2h7+

230

LiN⁺

Lithium Nitride cation

lin+

231

BeN

Beryllium mononitride

ben

232

BeN^-

Beryllium mononitride anion

ben-

233

BeN⁺

Beryllium mononitride cation

ben+

234

BN^-

boron nitride anion

bn-

235

AlN^-

aluminum mononitride anion

aln-

236

AlN⁺

aluminum mononitride cation

aln+

237

AlP

Aluminum monophosphide

alp

238

GaN

Gallium mononitride

gan

239

boron nitride

240

BN⁺

boron nitride cation

bn+

241

AlN

Aluminum nitride

aln

242

CN^-

cyanide anion

cn-

243

CN⁺

Cyano cation

cn+

244

Carbon monophosphide

245

CP^-

carbon monophosphide anion

cp-

246

CP⁺

carbon monophosphide cation

cp+

247

SiN

Silicon nitride

sin

248

SiN^-

silicon mononitride anion

sin-

249

SiN⁺

silicon mononitride cation

sin+

250

SiP^-

Silicon monophosphide anion

sip-

251

SiP⁺

Silicon monophosphide cation

sip+

252

TiN

Titanium mononitride

tin

253

N₂⁺

diatomic nitrogen cation

n2+

254

PN^-

phosphorus nitride anion

pn-

255

PN⁺

phosphorus nitride cation

pn+

256

P₂

Phosphorus diatomic

257

P₂^-

phosphorus diatomic anion

p2-

258

P₂⁺

phosphorus diatomic cation

p2+

259

AsN

Arsenic mononitride

asn

260

AsP

Arsenic monophosphide

asp

261

SbN

Antimony nitride

sbn

262

As₂

Arsenic diatomic

as2

263

HNB

hydrogen nitrogen boron

hnb

264

HNC

hydrogen isocyanide

hnc

265

HCN^-

Hydrogen cyanide anion

hcn-

266

HCP

Phosphaethyne

hcp

267

NNH

Dinitrogen monohydride

nnh

268

HPO

Hydrogen phosphorus oxide

hpo

269

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

270

CNH₂

Aminomethylidyne radical

cnh2

271

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

272

H₂CN

Dihydrogen cyanide radical

h2cn

273

H₂CN⁺

hydrocyanonium cation

h2cn+

274

HCNH

methyleneazane

hcnh

275

HCNH⁺

N-protonated HCN

hcnh+

276

N₂H₂

(E)-diazene

n2h2

277

N₂H₂

(Z)-Diazene

n2h2z

278

CH₂PH

Phosphaethene

ch3p

279

N₂H₄⁺

hydrazine cation

n2h4+

280

P₂H₄

Diphosphine

p2h4

281

CH₃NH₂⁺

methyl amine cation

ch3nh2+

282

CH₃PH₂

Methyl phosphine

ch3ph2

283

CH₃NH₃⁺

protonated methylamine

ch3nh3+

284

NH₃NH₃

Ammonia Dimer

nh3nh3

285

LiO

lithium oxide

lio

286

LiO^-

lithium oxide anion

lio-

287

LiO⁺

lithium oxide cation

lio+

288

LiS

Lithium monosulfide

lis

289

LiS⁺

Lithium sulfide cation

lis+

290

NaO

sodium monoxide

nao

291

NaO^-

sodium oxide anion

nao-

292

NaO⁺

sodium oxide cation

nao+

293

Potassium monoxide

294

KO⁺

Potassium monoxide cation

ko+

295

NaS

Sodium sulfide

nas

296

CuO

Copper Monoxide

cuo

297

BeO

beryllium oxide

beo

298

BeO^-

Beryllium monoxide anion

beo-

299

BeO⁺

Beryllium monoxide cation

beo+

300

BeS

beryllium sulfide

bes

301

MgO

magnesium oxide

mgo

302

MgO^-

magnesium oxide anion

mgo-

303

MgO⁺

magnesium oxide cation

mgo+

304

CaO

Calcium monoxide

cao

305

MgS

magnesium sulfide

mgs

306

MgS^-

magnesium sulfide anion

mgs-

307

MgS⁺

magnesium sulfide cation

mgs+

308

CaS

Calcium sulfide

cas

309

ZnO

zinc monoxide

zno

310

ZnS

Zinc sulfide

zns

311

BeS^-

Beryllium monosulfide anion

bes-

312

BeS⁺

Beryllium monosulfide cation

bes+

313

BO^-

boron monoxide anion

bo-

314

AlO

Aluminum monoxide

alo

315

AlO^-

Aluminum monoxide anion

alo-

316

AlO⁺

aluminum monoxide cation

alo+

317

boron sulfide

318

BS^-

boron monosulfide anion

bs-

319

BS⁺

boron monosulfide cation

bs+

320

AlS

Aluminum sulfide

als

321

AlS^-

aluminum monosulfide anion

als-

322

AlS⁺

aluminum monosulfide cation

als+

323

ScO

Scandium monoxide

sco

324

BO⁺

boron monoxide cation

bo+

325

carbon monosulfide

326

CS^-

carbon monosulfide anion

cs-

327

CS⁺

carbon monosulfide cation

cs+

328

SiO^-

silicon monoxide anion

sio-

329

SiO⁺

silicon monoxide cation

sio+

330

SiS^-

silicon monosulfide anion

sis-

331

SiS⁺

silicon monosulfide cation

sis+

332

TiO

Titanium monoxide

tio

333

CSe^-

Carbon monoselenide anion

cse-

334

CSe⁺

Carbon monoselenide cation

cse+

335

NS^-

nitrogen sulfide anion

ns-

336

NS⁺

nitrogen sulfide cation

ns+

337

PO^-

phosphorus monoxide anion

po-

338

PO⁺

phosphorus monoxide cation

po+

339

PS^-

phosphorus monosulfide anion

ps-

340

PS⁺

phosphorus monosulfide cation

ps+

341

Vanadium monoxide

342

AsO

Arsenic monoxide

aso

343

O₂⁺

diatomic oxygen cation

o2+

344

SO^-

sulfur monoxide anion

so-

345

S₂^-

sulfur diatomic anion

s2-

346

S₂⁺

sulfur diatomic cation

s2+

347

SeO^-

selenium monoxide anion

seo-

348

SeO⁺

selenium monoxide cation

seo+

349

SeS

Selenium monosulfide

ses

350

SeS^-

selenium monosulfide anion

ses-

351

SeS⁺

selenium monosulfide cation

ses+

352

TeO

Tellurium monoxide

teo

353

Se₂^-

selenium diatomic anion

se2-

354

Se₂⁺

selenium diatomic cation

se2+

355

Te₂

Tellurium diatomic

te2

356

NaOH

sodium hydroxide

naoh

357

KOH

Potassium hydroxide

koh

358

MgOH

magnesium hydroxide

mgoh

359

CaOH

Calcium monohydroxide

caoh

360

HCS

Thioformyl radical

hcs

361

HCS^-

Thioformyl anion

hcs-

362

HCS⁺

Thioformyl cation

hcs+

363

HNO^-

Nitrosyl hydride anion

hno-

364

HNS

Sulfur imide

hns

365

HNS^-

Sulfur imide anion

hns-

366

HO₂

Hydroperoxy radical

ho2

367

HO₂^-

Hydroperoxy anion

ho2-

368

HS₂

Thiosulfeno radical

hs2

369

HOCH

hydroxycarbene

hoch

370

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

371

CH₂OH

Hydroxymethyl radical

ch2oh

372

CH₃O

Methoxy radical

ch3o

373

CH₃S

thiomethoxy

ch3s

374

NH₃O

Ammonia Oxide

nh3o

375

H₂POH

Phosphinous acid

h2poh

376

H₃PO

Phosphine oxide

h3po

377

NH₃S

sulfidoazane

nh3s

378

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

379

CH₃OH^-

Methyl alcohol anion

ch3oh-

380

CH₃SeH

Methane selenol

ch3seh

381

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

382

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

383

H₂ONH₃

Water Ammonia Dimer

h2onh3

384

LiCl^-

lithium chloride anion

licl-

385

LiCl⁺

lithium chloride cation

licl+

386

NaF

sodium fluoride

naf

387

NaF^-

sodium fluoride anion

naf-

388

Potassium Fluoride

389

NaCl

Sodium Chloride

nacl

390

NaCl^-

sodium chloride anion

nacl-

391

NaCl⁺

sodium chloride cation

nacl+

392

KCl

Potassium Chloride

kcl

393

CuF

Copper monofluoride

cuf

394

LiBr^-

lithium bromide anion

libr-

395

LiBr⁺

lithium bromide cation

libr+

396

CuCl

Copper monochloride

cucl

397

NaBr

Sodium Bromide

nabr

398

NaBr^-

sodium bromide anion

nabr-

399

NaBr⁺

sodium bromide cation

nabr+

400

KBr

Potassium Bromide

kbr

401

LiI

Lithium Iodide

lii

402

NaI

Sodium Iodide

nai

403

Potassium Iodide

404

LiF^-

lithium fluoride anion

lif-

405

BeF

Beryllium monofluoride

bef

406

BeF^-

Beryllium monofluoride anion

bef-

407

BeF⁺

Beryllium monofluoride cation

bef+

408

BeCl

beryllium monochloride

becl

409

MgF

Magnesium monofluoride

mgf

410

MgF^-

magnesium fluoride anion

mgf-

411

MgF⁺

magnesium fluoride cation

mgf+

412

CaF

Calcium monofluoride

caf

413

MgCl

magnesium monochloride

mgcl

414

MgCl^-

magnesium monochloride anion

mgcl-

415

MgCl⁺

magnesium monochloride cation

mgcl+

416

CaCl

calcium monochloride

cacl

417

TiCl

Titanium Monochloride

ticl

418

ZnF^-

Zinc monofluoride anion

znf-

419

ZnF⁺

Zinc monofluoride cation

znf+

420

ZnCl

Zinc monochloride

zncl

421

CaBr

Calcium monobromide

cabr

422

BeCl^-

beryllium monochloride anion

becl-

423

BeCl⁺

beryllium monochloride cation

becl+

424

BF^-

Boron monofluoride anion

bf-

425

BF⁺

Boron monofluoride cation

bf+

426

AlF^-

Aluminum monofluoride anion

alf-

427

AlF⁺

Aluminum monofluoride cation

alf+

428

BCl

boron monochloride

bcl

429

BCl^-

boron monochloride anion

bcl-

430

BCl⁺

boron monochloride cation

bcl+

431

AlCl

Aluminum monochloride

alcl

432

AlCl^-

aluminum monochloride anion

alcl-

433

AlCl⁺

aluminum monochloride cation

alcl+

434

ScF

Scandium monofluoride

scf

435

BBr

Boron monobromide

bbr

436

AlI

Aluminum monoiodide

ali

437

CF^-

carbon monofluoride anion

cf-

438

CF⁺

carbon monofluoride cation

cf+

439

CCl

carbon monochloride

ccl

440

CCl^-

carbon monochloride anion

ccl-

441

CCl⁺

carbon monochloride cation

ccl+

442

SiF^-

silicon monofluoride anion

sif-

443

SiCl^-

silicon monochloride anion

sicl-

444

SiCl⁺

silicon monochloride cation

sicl+

445

nitrogen fluoride

446

NF^-

nitrogen monofluorine anion

nf-

447

NF⁺

nitrogen monofluoirde cation

nf+

448

NCl^-

nitrogen monochloride anion

ncl-

449

NCl⁺

nitrogen monochloride cation

ncl+

450

phosphorus monofluoride

451

PF^-

phosphorus monofluoride anion

pf-

452

PF⁺

phosphorus monofluoride cation

pf+

453

PCl

phosphorus chloride

pcl

454

PCl^-

phosphorus monochloride anion

pcl-

455

PCl⁺

phosphorus monochloride cation

pcl+

456

AsF

Arsenic monofluoride

asf

457

NBr

nitrogen monobromide

nbr

458

SbF

Antimony monofluoride

sbf

459

SbCl

Antimony monochloride

sbcl

460

FO^-

flourine oxide anion

fo-

461

FO⁺

fluorine monoxide cation

fo+

462

ClO^-

chlorine monoxide anion

clo-

463

SF^-

sulfur monofluoride anion

sf-

464

SCl

sulfur monochloride

scl

465

SCl^-

sulfur monochloride anion

scl-

466

BrO^-

Bromine monoxide anion

bro-

467

SeF

Selenium monofluoride

sef

468

Iodine monoxide

469

ClF^-

clorine monofluoride anion

clf-

470

Cl₂

Chlorine diatomic

cl2

471

Cl₂^-

chlorine diatomic anion

cl2-

472

BrF^-

bromine fluoride anion

brf-

473

BrF⁺

bromine fluoride cation

brf+

474

BrCl^-

bromine chloride anion

brcl-

475

BrCl⁺

bromine chloride cation

brcl+

476

Iodine monofluoride

477

ICl

Iodine monochloride

icl

478

IBr

Iodine monobromide

ibr

479

I₂

Iodine diatomic

480

I₂⁺

Iodine diatomic cation

i2+

481

HCCl

Chloromethylene

hccl

482

CHBr

bromomethylene

chbr

483

DOCl

Hypochlorous acid-d

docl

484

HOBr

Hypobromous acid

hobr

485

HOBr⁺

Hypobromous acid cation

hobr+

486

HOI

Hypoiodous acid

hoi

487

FHF

Hydrogen difluoride

fhf

488

FHF^-

Hydrogen difluoride anion

fhf-

489

NH₂F

monofluoroamine

nh2f

490

H₂F₂

Hydrogen fluoride dimer

h2f2

491

CD₃F

methylfluoride-d3

cd3f

492

CD₃Cl

methyl chloride d3

cd3cl

493

SiH₃Br

bromosilane

sih3br

494

CH₃I

methyl iodide

ch3i

495

SiH₃I

Silyl Iodide

sih3i

496

Ne₂

Neon diatomic

ne2

497

Ne₂⁺

Neon diatomic cation

ne2+

498

Li₃

Lithium trimer

li3

499

Li₃⁺

Lithium trimer cation

li3+

500

C₃⁺

carbon trimer cation

c3+

501

C₃H₃

cyclopropenyl radical

cpr

502

C₃H₃

Propargyl radical

propargyl

503

C₃H₃^-

Propargyl anion

c3h3-

504

C₃H₃⁺

cyclopropenyl cation

cpr+

505

C₃H₃⁺

Propargyl cation

c3h3+

506

C₃H₅

Allyl radical

allyl

507

C₃H₅⁺

Allyl cation

allyl+

508

CH₃CHCH

1-propenyl radical

ch3chch

509

Zn(CH₃)₂

dimethyl zinc

dmz

510

SiH₂(CH₃)₂

dimethylsilane

dms

511

NaCN

Sodium Cyanide

nacn

512

KCN

Potassium cyanide

kcn

513

CuCN

Copper cyanide

cucn

514

CN₂

3H-Diazirin-3-ylidene

cn2

515

NCN

Cyanoimidogen

ncn

516

N₃^-

azide anion

n3-

517

HCCN

cyanomethylene

hccn

518

HCNN

diazomethyl radical

hcnn

519

CH₂N₂

diazirine

ch2n2

520

CH₂NN

diazomethane

ch2nn

521

NH₂CN

cyanamide

522

CH₃CN^-

acetonitrile anion

ch3cn-

523

CH₃CN⁺

Acetonitrile cation

ch3cn+

524

CH₃NC

methyl isocyanide

ch3nc

525

CHNCH₂

2H-Azirine

c157164

526

CHNHCH

1H-Azirine

chnhch

527

H₂CCNH

Ethenimine

ch2cnh

528

H₂CNCH

methyleneaminomethylene

ch2nch

529

HCCNH₂

Ethynamine

hccnh2

530

NCNH₃⁺

Cyanamide, protonated

ncnh3+

531

CH₂CHNH

vinylazine

ch2chnh

532

CH₃CHN

methylmethaniminyl radical

ch3chn

533

NHCHNH₂

aminomethanimine

cn2h4

534

C₂H₅N

Aziridine

c2h5n

535

CH₂CHNH₂

aminoethene

536

CH₂NCH₃

N-methylmethanimine

nmm

537

CH₃CHNH

ethanimine

538

NH₂BHNH₂

diaminoborane

nh2bhnh2

539

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

540

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

541

CH₃NHCH₃

Dimethylamine

ch3nhch3

542

CH₃PHCH₃

dimethylphosphine

ch3phch3

543

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

544

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

545

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

546

Li₂O⁺

dilithium oxide cation

li2o+

547

Li₂S

dilithium sulfide

li2s

548

CCO

Dicarbon monoxide

cco

549

CNO^-

fulminate

cno-

550

NCO^-

cyanate

nco-

551

SCN

thiocyanato radical

scn

552

SCN^-

thiocyanide anion

scn-

553

BO₂

Boron dioxide

bo2

554

BO₂^-

Boron dioxide anion

bo2-

555

BO₂⁺

Boron dioxide cation

bo2+

556

N₂O⁺

Nitrous oxide cation

n2o+

557

NNS

Nitrogen sulfide

nns

558

PPO

Phosphorus oxide phosphide

ppo

559

CO₂^-

Carbon dioxide anion

co2-

560

CO₂⁺

Carbon dioxide cation

co2+

561

OCS⁺

Carbonyl sulfide cation

cos+

562

SiO₂

silicon dioxide

sio2

563

CS₂^-

Carbon disulfide anion

cs2-

564

CS₂⁺

Carbon disulfide cation

cs2+

565

TiO₂

Titanium dioxide

tio2

566

SiS₂

Silicon disulfide

sis2

567

GeS₂

Germanium disulfide

ges2

568

CSe₂

Carbon diselenide

cse2

569

SCTe

Carbon sulfide Telluride

scte

570

NO₂^-

Nitrogen dioxide anion

no2-

571

PO₂

Phosphorus dioxide

po2

572

PO₂^-

Phosphorus dioxide anion

po2-

573

PO₂⁺

Phosphorus dioxide cation

po2+

574

AsO₂

Aresenic dioxide

aso2

575

O₃^-

Ozone anion

o3-

576

O₃⁺

Ozone cation

o3+

577

SO₂^-

Sulfur dioxide anion

so2-

578

SO₂⁺

Sulfur dioxide cation

so2+

579

S₃^-

Sulfur trimer anion

s3-

580

S₃⁺

Sulfur trimer cation

s3+

581

TeO₂

Tellurium Dioxide

teo2

582

CS₂H⁺

Carbon disulfide, protonated

cs2h+

583

HNCO

Isocyanic acid

hnco

584

HOCN

cyanic acid

hocn

585

HNCS

Isothiocyanic acid

hncs

586

HSCN

thiocyanic acid

hscn

587

HCO₂^-

formate anion

hco2-

588

HNNO

nitrosoazane

hnno

589

HNNO⁺

Nitrous oxide, N-protonated

hnno+

590

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

591

HCOO

formate neutral radical

hcoo

592

HOCO⁺

Hydrocarboxyl cation

hoco+

593

HNO₂

Nitrous acid

hno2

594

HNO₂⁺

nitrous acid cation

hno2+

595

SO₂H⁺

protonated sulfur dioxide

so2h+

596

CH₂CO⁺

Ketene cation

ch2co+

597

HCCOH

ethynol

hccoh

598

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

599

NH₂NO

Nitrosamide

nh2no

600

CH₂O₂

Dioxirane

diox

601

H₂O₃

Hydrogen trioxide

h2o3

602

HSSSH

trisulfane

hsssh

603

NaOCH₃

Sodium methoxide

naoch3

604

CH₂CHO

Vinyloxy radical

ch2cho

605

CH₃CO

Acetyl radical

ch3co

606

CH₃CO^-

Acetyl anion

ch3co-

607

CH₃CO⁺

acetyl cation

ch3co+

608

CHONH₂

formamide

609

CHSNH₂

thioformamide

chsnh2

610

CH₂OOH

CH2OOH radical

ch2ooh

611

CH₃OO

methylperoxy radical

ch3oo

612

CH₃OO^-

methylperoxy anion

ch3oo-

613

CH₃OO⁺

methylperoxy cation

ch3oo+

614

CH₂CHOH

ethenol

ch2choh

615

CH₃CHS

Thioacetaldehyde

ch3chs

616

H₂CONH₂⁺

protonated formamide

h2conh2+

617

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

618

CH₂(OH)₂

methanediol

ch2o2h2

619

CH₃OOH

Methyl peroxide

ch3ooh

620

H₂OH₂CO

water formaldehyde dimer

h2oh2co

621

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

622

CH₃CH₂O

Ethoxy radical

ethoxy

623

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

624

CH₃OCH₂

methoxymethyl radical

ch3och2

625

NH₂CH₂OH

aminomethanol

nh2ch2oh

626

CH₃SeCH₃

dimethylselenide

dmse

627

CH₃OHH₂O

methanol water dimer

ch3ohh2o

628

H₂OCH₃OH

water methanol dimer

h2och3oh

629

CuF₂

Copper difluoride

cuf2

630

ZnF₂

Zinc difluoride

znf2

631

FCN

Cyanogen fluoride

fcn

632

ClCN

chlorocyanogen

clcn

633

ICN

Cyanogen iodide

icn

634

BeF₂

Beryllium fluoride

bef2

635

MgF₂

Magnesium fluoride

mgf2

636

BeCl₂

Beryllium chloride

becl2

637

MgCl₂

Magnesium dichloride

mgcl2

638

CaCl₂

Calcium Chloride

cacl2

639

ZnCl₂

Zinc dichloride

zncl2

640

CaBr₂

Calcium dibromide

cabr2

641

CaF₂

Calcium difluoride

caf2

642

FCO

Carbonyl fluoride

fco

643

FCO⁺

Carbonyl fluoride cation

fco+

644

ClCO

carbonyl monochloride

clco

645

BrNO

Nitrosyl bromide

brno

646

INO

Nitrosyl iodide

ino

647

CF₂^-

Difluoromethylene anion

cf2-

648

CF₂⁺

Difluoromethylene cation

cf2+

649

SiF₂⁺

Silicon difluoride cation

sif2+

650

CCl₂

dichloromethylene

ccl2

651

CCl₂^-

dichloromethylene anion

ccl2-

652

CCl₂⁺

dichloromethylene cation

ccl2+

653

SiCl₂

Dichlorosilylene

sicl2

654

GeF₂

Germanium difluoride

gef2

655

CBr₂

dibromomethylene

cbr2

656

FOO

Dioxygen monofluoride radical

foo

657

ClOO

chloroperoxy radical

cloo

658

ClOO⁺

chloroperoxy cation

cloo+

659

OClO⁺

Chlorine dioxide cation

oclo+

660

ClS₂

Sulfur chloride

cls2

661

NF₂

Difluoroamino radical

nf2

662

NF₂⁺

Difluoroamino cation

nf2+

663

F₂O

Difluorine monoxide

f2o

664

SF₂^-

sulfur difluoride anion

sf2-

665

SF₂⁺

sulfur difluoride cation

sf2+

666

Cl₂O

Dichlorine monoxide

cl2o

667

SCl₂

Sulfur dichloride

scl2

668

BrOCl

Bromine hypochlorite

brocl

669

BrOBr

Bromine oxide

brobr

670

F₃^-

trifluoride anion

f3-

671

Cl₃^-

trichloride anion

cl3-

672

I₃^-

triiodide

i3-

673

HCCF⁺

fluoroacetylene cation

hccf+

674

HCCCl

Chloroacetylene

hcccl

675

HCCBr

bromoacetylene

hccbr

676

HFCO

formyl fluoride

hfco

677

HFCO⁺

formyl fluoride cation

hfco+

678

COHCl

Formyl chloride

cohcl

679

COHBr

Formyl bromide

cohbr

680

BHF₂

Difluoroborane

bhf2

681

BHCl₂

Borane, dichloro-

bhcl2

682

CHCl₂

dichloromethyl radical

chcl2

683

CHBr₂

dibromomethyl radical

chbr2

684

HOClO

Chlorous acid

hoclo

685

CH₂FCl

fluorochloromethane

ch2fcl

686

CH₂BrF

Methane, bromofluoro-

ch2fbr

687

CH₂FI

fluoroiodomethane

ch2fi

688

CH₂ClI

chloroiodomethane

ch2cli

689

CH₂BrI

bromoiodomethane

ch2bri

690

CH₂I₂

Diiodomethane

ch2i2

691

CH₂CHF⁺

fluoroethene cation

ch2chf+

692

C₂H₃Cl

Ethene, chloro-

ch2chcl

693

C₂H₃Br

vinyl bromide

c2h3br

694

C₂H₃I

Vinyl iodide

c2h3i

695

CH₃OCl

methyl hypochlorite

ch3ocl

696

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

697

CHClCH₃

1-chloroethyl radical

chclch3

698

C₂H₅F

fluoroethane

c2h5f

699

CH₃CH₂Cl

Ethyl chloride

c2h5cl

700

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

701

C₂H₅I

Ethyl iodide

c2h5i

702

KrF₂

Krypton difluoride

krf2

703

XeF₂

Xenon difluoride

xef2

704

B₄H₁₀

Tetraborane(10)

b4h10

705

C₄⁺

Carbon tetramer cation

c4+

706

C₄H₂

Diacetylene

c4h2

707

C₄H₂⁺

diacetlyene cation

c4h2+

708

C₂H₃CCH

1-Buten-3-yne

c2h3cch

709

C₄H₄

cyclobutadiene

cbd

710

H₂CCCCH₂

Butatriene

h2cccch2

711

C₄H₆

Cyclobutene

c822355

712

C₄H₆

Methylenecyclopropane

c6142730

713

CH₂CCHCH₃

1,2-Butadiene

butad12

714

CH₂CHCHCH₂

1,3-Butadiene

c106990

715

CH₃CCCH₃

2-Butyne

c503173

716

CHCCH₂CH₃

1-Butyne

c107006

717

CH₃CHCHCH₂

methylallyl radical

c4h7

718

C₄H₈

methylcyclopropane

mcp

719

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

720

CH₂CHCH₂CH₃

1-Butene

bute1

721

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

722

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

723

B(CH₃)₃

trimethylborane

bme3

724

Al(CH₃)₃

trimethyl aluminum

tma

725

C(CH₃)₃

Tert-butyl radical

tbutyl

726

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

727

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

728

CH₃CH(CH₃)CH₃

Isobutane

isobutane

729

SiH(CH₃)₃

trimethylsilane

trimsi

730

Li₃N

trilithium nitride

li3n

731

C₂N₂⁺

Cyanogen cation

c2n2+

732

P₄

Phosphorus tetramer

733

HCCCN

Cyanoacetylene

hcccn

734

C₃H₃N

acrylonitrile

ch2chcn

735

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

736

CH₃N₃

methyl azide

ch3n3

737

NH₂CCNH₂

Diaminoacetylene

daa

738

NH₂CH₂CN

Aminoacetonitrile

aan

739

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

740

CH₅N₃

Guanidine

guanidine

741

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

742

H₂NCHCHNH₂

diaminoethylene

dae

743

CH₆N₃⁺

guanidinium

ch6n3+

744

C₃H₇N

Cyclopropylamine

cpram

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

As(CH₃)₃

trimethyl arsine

tmas

754

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

755

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

756

Li₂O₂

dilithium dioxide

li2o2

757

K₂O₂

dipotassium dioxide

k2o2

758

B₂O₂

Diboron dioxide

b2o2

759

CO₃

Carbon trioxide

co3

760

CO₃^--

carbonate

co3--

761

CS₃^--

Carbonotrithioate

cs3--

762

NO₃

Nitrogen trioxide

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

HOCH₂CN

cyanomethanol

hoch2cn

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 cation

urea+

789

NH₂CSNH₂

Thiourea

thiourea

790

C₂H₄O₂

1,3-dioxetane

c2h4o2

791

CH₃COOH

Acetic acid

ch3cooh

792

CH₃OCHO

methyl formate

ch3ocho

793

CHOCH₂OH

hydroxy acetaldehyde

haa

794

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

795

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

796

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

797

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

798

HCOOHH₂O

Formic acid water dimer

hcoohh2o

799

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

800

CH₃COCH₂

Acetonyl radical

ch3coch2

801

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

802

CH₃C(OH)=NH

Ethaninidic acid

eia

803

CH₃CHNOH

Acetaldoxime

acetaldoxime

804

CH₃CONH₂

Acetamide

acetamide

805

HCONHCH₃

N-methylformamide

nmfa

806

CH₃CSNH₂

Ethanethioamide

ch3csnh2

807

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

808

H₂NCOHNH₂⁺

urea, protonated

ureah+

809

C₂H₅OO

ethylperoxy radical

c2h5oo

810

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

811

C₃H₅OH

Cyclopropanol

cproh

812

C₃H₆O

2-Propen-1-ol

c107186

813

C₃H₆O

Acetone enol

enol

814

C₃H₆O

Oxetane

oxetane

815

C₃H₆O

Propylene oxide

prox

816

CH₃COCH₃^-

acetone anion

ch3coch3-

817

C₃H₆S

Thietane

thietane

818

C₃H₆S

Thiirane, methyl-

methiirane

819

CH₃CSCH₃

Thioacetone

ch3csch3

820

C₂H₆O₂

1,2-Ethanediol

ethdiol

821

CH₃OOCH₃

dimethylperoxide

dmp

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-

bf3

849

BF₃^-

Borane, trifluoro- anion

bf3-

850

AlF₃

Aluminum trifluoride

alf3

851

BClF₂

Chlorodifluoroborane

bclf2

852

AlF₂Cl

Aluminum chloride difluoride

alclf2

853

ScF₃

Scandium trifluoride

ScF3

854

AlFCl₂

Aluminum dichloride fluoride

alcl2f

855

AlCl₃

Aluminum trichloride

alcl3

856

GaCl₃

Gallium trichloride

gacl3

857

BBr₃

Boron tribromide

bbr3

858

AlBr₃

Aluminum Bromide

albr3

859

ClO₃

Chlorine trioxide

clo3

860

ClO₃^-

chlorate anion

clo3-

861

BrO₃^-

Bromate anion

bro3-

862

CF₃

Trifluoromethyl radical

cf3

863

CF₃^-

Trifluoromethyl anion

cf3-

864

CF₃⁺

Trifluoromethyl cation

cf3+

865

SiF₃

Silicon trifluoride radical

sif3

866

CCl₃

Trichloromethyl radical

ccl3

867

CCl₃^-

Trichloromethyl anion

ccl3-

868

CCl₃⁺

Trichloromethyl cation

ccl3+

869

SiCl₃

trichlorosilyl radical

sicl3

870

SiCl₃⁺

trichlorosilyl cation

sicl3+

871

CBr₃

tribromomethyl radical

cbr3

872

FOOF

Perfluoroperoxide

foof

873

F₂SO

Thionyl Fluoride

f2so

874

ClOOCl

Dichlorine dioxide

cloocl

875

FSSF

Difluorodisulfane

fssf

876

S₂F₂

Thio-thionyl fluoride

s2f2

877

SOCl₂

thionyl chloride

socl2

878

SeOCl₂

selenium oxychloride

seocl2

879

NF₃^-

Nitrogen trifluoride anion

nf3-

880

NF₃⁺

Nitrogen trifluoride cation

nf3+

881

PF₃

Phosphorus trifluoride

pf3

882

AsF₃

Arsenic trifluoride

asf3

883

PCl₃

Phosphorus trichloride

pcl3

884

SbF₃

Antimony Trifluoride

sbf3

885

AsCl₃

Arsenous trichloride

ascl3

886

SbCl₃

Antimony Trichloride

sbcl3

887

PBr₃

Phosphorus tribromide

pbr3

888

AsBr₃

Arsenic tribromide

asbr3

889

NI₃

Nitrogen triiodide

ni3

890

PI₃

Phosphorus triiodide

pi3

891

ClSSCl

Disulfur dichloride

s2cl2

892

SF₃

Sulfur trifluoride

sf3

893

ClF₃

Chlorine trifluoride

clf3

894

BrF₃

Bromine trifluoride

brf3

895

IF₃

iodone trifluoride

if3

896

CHF₂Cl

difluorochloromethane

chf2cl

897

CHFCl₂

fluorodichloromethane

chfcl2

898

CDCl₃

trichloromethane-d

cdcl3

899

SiHCl₃

Trichlorosilane

sihcl3

900

CHF₂I

difluoroiodomethane

chf2i

901

CHBr₂F

dibromofluoromethane

chbr2f

902

CHFClI

fluorochloroiodomethane

chfcli

903

CHCl₂I

dichloroiodomethane

chcl2i

904

CHClBr₂

Methane, dibromochloro-

chclbr2

905

CHBr₃

bromoform

chbr3

906

CHI₃

Iodoform

chi3

907

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

908

C₂H₂F₂

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

c2h2f2e

909

C₂H₂F₂

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

c2h2f2z

910

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

911

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

912

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

913

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

914

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

915

CHClCHCl

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

chclchcle

916

CHClCHCl

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

chclchclz

917

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

918

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

919

CH₃COF

Acetyl fluoride

ch3cof

920

CH₂ClCHO

chloroacetaldehyde

ch2clcho

921

CH₃COCl

Acetyl Chloride

ch3cocl

922

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

923

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

924

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

925

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

926

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

927

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

928

CH₂CFCH₃

2-fluoropropene

2fpro

929

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

930

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

931

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

932

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

933

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

934

CH₂FCH₂CH₃

1-Fluoropropane

prf1

935

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

936

CH₃CH₂CH₂Br

n-propyl bromide

prbr

937

CH₃CHBrCH₃

i-propyl bromide

iprbr

938

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

939

C₅H₅

cyclopentadienyl radical

c5h5

940

C₅H₅^-

cylopentadienyl anion

c5h5-

941

C₅H₆

1,3-Cyclopentadiene

c542927

942

C₅H₆

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

c78808

943

C₅H₆

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

c2004695

944

C₅H₆

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

c1574409

945

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

946

C₅H₆

Cyclopropylacetylene

c6746947

947

C₅H₆

Propellane

propellane

948

C₅H₇

1,3-pentadienyl radical

pdyl

949

C₅H₇

cyclopentenyl radical

cpyl

950

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

951

C₅H₈

1,2-Pentadiene

c591957

952

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

953

C₅H₈

1,3-Pentadiene, (E)-

c2004708

954

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

955

C₅H₈

1,4-Pentadiene

c591935

956

C₅H₈

1-pentyne

a1pentyne

957

C₅H₈

2,3-Pentadiene

c591968

958

C₅H₈

Cyclobutane, methylene-

c1120565

959

C₅H₈

Cyclopentene

c142290

960

C₅H₈

Ethenylcyclopropane

c693867

961

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

962

C₅H₁₀

1-Butene, 2-methyl-

c563462

963

C₅H₁₀

2-Butene, 2-methyl-

c513359

964

C₅H₁₀

2-Pentene, (E)-

c646048

965

C₅H₁₀

2-Pentene, (Z)-

c627203

966

C₅H₁₀

Cyclopentane

c287923

967

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

968

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

969

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

970

C₅H₁₂

Butane, 2-methyl-

buta2

971

C₅H₁₂

Pentane

pentane

972

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

973

Si(CH₃)₄

tetramethylsilane

tms

974

N₂O₃

Dinitrogen trioxide

n2o3

975

C₃H₂N₂

Malononitrile

c3h2n2

976

CH₂N₄

1H-Tetrazole

1htz

977

C₃H₃N₂

imidazolyl radical

978

C₃H₃N₂^-

imidizolyl anion

im-

979

C₂H₃N₃

1H-1,2,4-Triazole

c288880

980

C₄H₄N

pyrrolide radical

c4h4n

981

C₄H₄N^-

pyrrolide anion

c4h4n-

982

C₃H₄N₂

1H-Imidazole

1himidaz

983

C₃H₄N₂

1H-Pyrazole

1hpyraz

984

C₃H₄N₂

2H-Imidazole

imid2h

985

C₃H₄N₂

4H-Imidazole

imid4h

986

C₄H₅N

(E)-2-Butenenitrile

c627269

987

C₄H₅N

(Z)-2-Butenenitrile

c1190767

988

C₄H₅N

2H-pyrrole

pyrrole2

989

C₄H₅N

3H-pyrrole

pyrrole3

990

C₄H₅N

Cyclopropanecarbonitrile

c5500210

991

C₄H₅N

Pyrrole

pyrrole

992

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

993

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

994

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

995

C₄H₆N⁺

pyrrole, protonated

ppyr

996

C₃H₆N₂

3-Aminopropionitrile

c151188

997

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

998

CH₃CH₂CH₂CN

Butanenitrile

c109740

999

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1000

C₅H₈

Spiropentane

c157404

1001

C₄H₉N

Cyclobutylamine

cbam

1002

C₄H₉N

Pyrrolidine

pyrrolidine

1003

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1004

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1005

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1006

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1007

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1008

NH(C₂H₅)₂

diethylamine

dea

1009

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1010

C₃O₂⁺

Carbon suboxide cation

c3o2+

1011

MgCO₃

Magnesium Carbonate

mgco3

1012

BeCO₃

Beryllium Carbonate

beco3

1013

CaCO₃

Calcium Carbonate

caco3

1014

ONONO

Nitrosyl nitrite

onono

1015

PO₄^---

phosphate

po4---

1016

SO₄^--

sulfate

so4--

1017

HOONO₂

peroxy nitric acid

hoono2

1018

HSO₄^-

bisulfate anion

hso4-

1019

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1020

C₃H₂O₂

Propiolic acid

c3h2o2

1021

CHOCOOH

oxo acetic acid

oaa

1022

CHOOCHO

diformyl ether

choocho

1023

H₂SO₄

Sulfuric acid

h2so4

1024

H₂SeO₄

Selenic acid

h2seo4

1025

C₃H₃NO

Oxazole

oxazole

1026

C₃H₃NS

Thiazole

thiazole

1027

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1028

CH₃NO₃

Methyl nitrate

ch3no3

1029

H₃PO₄

Phosphoric Acid

h3po4

1030

C₄H₄O⁺

Furan cation

furan+

1031

CH₃COCCH

3-butyn-2-one

c1423605

1032

C₄H₄S

Thiophene

furans

1033

C₄H₄Se

selenophene

c4h4se

1034

C₃H₄O₂

β–Propiolactone

beta

1035

C₃H₄O₂

2-Propenoic acid

propenoic2

1036

C₃H₄O₂

Methyl glyoxal

megly

1037

C₃H₄O₂

propanedial

1038

C₃H₄O₂

propenalol

1039

HOCHCCHOH

allenediol

aldiol

1040

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1041

C₂H₄O₃

trioxolane124

triox

1042

HOCH₂COOH

Hydroxyacetic acid

hac

1043

CH₂CHCONH₂

Acrylamide

c79061

1044

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1045

CH₅N₃S

Hydrazinecarbothioamide

c79196

1046

H₂NCH₂COOH

Glycine

glycine

1047

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1048

C₄H₆O

cis-2-butenal

butenal2c

1049

C₄H₆O

Cyclobutanone

cbutone

1050

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1051

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1052

CH₂CHOCHCH₂

Vinyl ether

vinylether

1053

CHOCHCHCH₃

2-Butenal

butenal2

1054

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1055

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1056

C₂H₆N₂O

Urea, methyl-

c598505

1057

C₃H₆O₂

1,3-Dioxolane

dioxolane

1058

CH₃CH₂COOH

Propanoic Acid

propanoic

1059

CH₃COOCH₃

methyl acetate

aame

1060

HCOOC₂H₅

Ethyl formate

faee

1061

C₂H₆O₂S

Dimethyl sulfone

c67710

1062

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1063

C₃H₇NO

dimethylformamide

dmf

1064

C₃H₇NO

Propanamide

propanam

1065

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1066

C₄H₈O

Cyclobutanol

c2919235

1067

C₄H₈O

Furan, tetrahydro-

thf

1068

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1069

CH₃COCH₂CH₃

2-Butanone

buta2one

1070

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1071

CHOCH₂CH₂CH₃

Butanal

butanal

1072

C₄H₈S

Thiophene, tetrahydro-

tht

1073

C₃H₈O₂

1,3-Propanediol

c504632

1074

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1075

C₃H₈O₂

Methane, dimethoxy-

c109875

1076

C₃H₈O₂

Propylene glycol

c57556

1077

C₃H₈S₂

1,3-Propanedithiol

c109808

1078

C₄H₁₀O

1-Butanol

butanol1

1079

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1080

C₄H₁₀O

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

butanol2

1081

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1082

C₄H₁₀O

Methyl propyl ether

meopr

1083

C₄H₁₀O

Propane, 2-methoxy-

c598538

1084

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1085

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1086

C₂H₅SC₂H₅

Diethyl sulfide

etset

1087

C₄H₉SH

1-Butanethiol

bush

1088

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1089

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1090

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1091

FNO₃

Fluorine nitrate

fno3

1092

ClONO₂

Chlorine nitrate

clono2

1093

BrONO₂

Bromine nitrate

brono2

1094

TiCl₄

Titanium tetrachloride

ticl4

1095

ClO₄^-

perchlorate anion

clo4-

1096

BF₄^-

tetrafluoroboron anion

bf4-

1097

ClFO₃

Perchloryl fluoride

clfo3

1098

SO₂F₂

Sulfuryl fluoride

so2f2

1099

SO₂Cl₂

Sulfuryl chloride

so2cl2

1100

F₃NO

Nitrogen trifluoride oxide

f3no

1101

F₃PO

Phosphoryl fluoride

pf3o

1102

Cl₃PO

Phosphoryl chloride

pcl3o

1103

CF₄

Carbon tetrafluoride

cf4

1104

SiF₄

Silicon tetrafluoride

sif4

1105

TiF₄

Titanium tetrafluoride

tif4

1106

CFCl₃

Trichloromonofluoromethane

cfcl3

1107

CF₃Br

Bromotrifluoromethane

cf3br

1108

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1109

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1110

SiCl₄

Silane, tetrachloro-

sicl4

1111

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1112

CF₃I

trifluoroiodomethane

cf3i

1113

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1114

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1115

GeCl₄

Germanium Tetrachloride

gecl4

1116

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1117

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1118

CCl₃I

trichloroiodomethane

ccl3i

1119

CFBr₃

fluorotribromomethane

cfbr3

1120

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1121

CBr₃Cl

tribromochloromethane

cbr3cl

1122

CF₂I₂

difluorodiiodomethane

cf2i2

1123

CBr₄

Carbon tetrabromide

cbr4

1124

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1125

SiBr₄

Silicon tetrabromide

sibr4

1126

CBr₃I

tribromoiododmethane

cbr3i

1127

GeBr₄

Germanium tetrabromide

gebr4

1128

CI₄

tetraiodomethane

ci4

1129

SiI₄

silicon tetraiodide

sii4

1130

ClOF₃

Chlorine trifluoride oxide

clof3

1131

SeF₄

Selenium tetrafluoride

sef4

1132

SCl₄

Sulfur tetrachloride

scl4

1133

C₂HF₃

Trifluoroethylene

c2hf3

1134

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1135

CHClCCl₂

Trichloroethylene

chclccl2

1136

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1137

HClO₄

perchloric acid

hclo4

1138

HSO₃F

Fluorosulfonic acid

hso3f

1139

CF₃OH

trifluoromethanol

cf3oh

1140

CHClCCHCl

1,3-dichloroallene

chclcchcl

1141

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1142

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1143

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1144

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1145

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1146

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1147

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1148

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1149

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1150

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1151

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1152

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1153

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1154

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1155

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1156

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1157

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1158

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1159

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1160

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1161

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1162

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1163

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1164

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1165

CH₃CClCHCH₃

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

bute2cl2e

1166

CH₃CClCHCH₃

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

bute2cl2z

1167

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1168

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1169

C₄H₉F

1-fluorobutane

butaf1

1170

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1171

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1172

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1173

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1174

XeF₄

Xenon tetrafluoride

xef4

1175

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1176

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1177

C₆H₂

hexatriyne

c6h2

1178

C₆H₄

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

c6h4e

1179

C₆H₄

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

c6h4z

1180

C₆H₄

Benzyne

benzyne

1181

C₆H₅

phenyl

1182

C₆H₅^-

phenyl anion

phenyl-

1183

C₆H₆

Prismane

prismane

1184

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1185

C₆H₆

2,4-Hexadiyne

hexadiyne

1186

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1187

C₆H₆

Benzvalene

1188

C₆H₆

Dewar Benzene

dewar

1189

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1190

C₆H₆

Trimethylenecycopropane

tmcp

1191

C₆H₆⁺

Benzene cation

c6h6+

1192

C₆H₇⁺

benzene, protonated

c6h7+

1193

C₆H₈

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

c821078

1194

C₆H₈

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

c59660650

1195

C₆H₈

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

hexatri135

1196

C₆H₈

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

hetr234c

1197

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1198

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1199

C₆H₈

3-Methylenecyclopentene

c930267

1200

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1201

C₆H₈

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

c30830207

1202

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1203

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1204

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1205

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1206

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1207

C₆H₁₀

1,5-Hexadiene

c592427

1208

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1209

C₆H₁₀

1-Hexyne

hexyne1

1210

C₆H₁₀

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

hexdi24ee

1211

C₆H₁₀

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

hexdi24ez

1212

C₆H₁₀

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

hexdi24zz

1213

C₆H₁₀

2-Hexyne

c764352

1214

C₆H₁₀

3-Hexyne

hexyne3

1215

C₆H₁₀

cyclohexene

1216

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1217

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1218

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1219

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1220

C₆H₁₂

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

dmcb12t

1221

C₆H₁₂

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

dmcb13t

1222

C₆H₁₂

(E)-2-Hexene

e2hexene

1223

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1224

C₆H₁₂

(E)-hex-3-ene

e3hexene

1225

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1226

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1227

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1228

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1229

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1230

C₆H₁₂

3-methylenepentane

c760214

1231

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1232

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1233

C₆H₁₂

Cyclohexane

cyclohexane

1234

C₆H₁₂

Cyclopentane, methyl-

c96377

1235

C₆H₁₂

Ethylcyclobutane

c4806615

1236

C₆H₁₂

hex-1-ene

hexene1

1237

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1238

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1239

C₆H₁₄

Hexane

hexane

1240

C₆H₁₄

Pentane, 2-methyl-

penta2

1241

C₆H₁₄

Pentane, 3-methyl-

penta3

1242

C₄N₂

2-Butynedinitrile

c4n2

1243

N₃P₃

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

n3p3

1244

C₄H₂N₂

Fumaronitrile

c4h2n2

1245

C₂H₂N₄

sym-tetrazine

ttz

1246

C₃H₃N₃

1,3,5-Triazine

triazine135

1247

CH₃N₅

5-Aminotetrazole

c4418615

1248

C₄H₄N₂

1,3-Diazine

diazine13

1249

C₄H₄N₂

Pyrazine

pyrazine

1250

C₄H₄N₂

Pyridazine

pyridazine

1251

C₄H₄N₂

Succinonitrile

c110612

1252

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1253

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1254

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1255

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1256

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1257

C₅H₅N

Pyridine

pyridine

1258

B₃N₃H₆

borazine

1259

C₆H₆

Fulvene

fulvene

1260

C₅H₆N⁺

Pyridinium

c5h6n

1261

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1262

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1263

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1264

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1265

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1266

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1267

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1268

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1269

C₅H₉N

Pentanenitrile

c110598

1270

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1271

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1272

C₅H₁₁N

Cyclopentanamine

cypentam

1273

C₅H₁₁N

Piperidine

piper

1274

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1275

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1276

Li₂CO₃

Lithium Carbonate

li2co3

1277

Na₂CO₃

Sodium Carbonate

na2co3

1278

C₂O₄^--

oxalate anion

c2o4

1279

MgSO₄

Magnesium Sulfate

mgso4

1280

C₂H₂O₄

Oxalic Acid

oxalic

1281

C₂H₃NO₃

Oxamic acid

oxamic

1282

C₄H₄O₂

2(5H)-Furanone

furanone

1283

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1284

C₂H₄N₂O₂

Oxalamide

oxalamide

1285

C₂H₄N₂S₂

Ethanedithioamide

c79403

1286

C₂H₄CO₃

Ethylene carbonate

etco3

1287

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1288

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1289

C₄H₅NO

3-Methylisoxazole

isox3m

1290

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1291

C₄H₅NS

4-Methylthiazole

c693958

1292

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1293

C₅H₆O

2-methylfuran

furan2m

1294

C₅H₆O

3-Methylfuran

furan3m

1295

C₅H₆O

Pentadienal

pdal

1296

C₅H₆S

Thiophene, 2-methyl-

c554143

1297

C₅H₆S

Thiophene, 3-methyl-

c616444

1298

C₄H₆O₂

2,3-Butanedione

c431038

1299

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1300

C₄H₆O₂

Crotonic Acid

crot

1301

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1302

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1303

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1304

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1305

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1306

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1307

C₄H₆OS

Vinyl sulfoxide

c1115157

1308

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1309

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1310

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1311

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1312

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1313

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1314

C₄H₇NO

2-Pyrrolidinone

c616455

1315

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1316

C₄H₇NO

Methacrylamide

c79390

1317

C₄H₇NO

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

c1120645

1318

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1319

C₃H₇ONO

Propyl nitrite

prono

1320

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1321

CH₃CH(NH₂)COOH

Alanine

alanine

1322

CH₃NHCH₂COOH

Sarcosine

sarcosine

1323

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1324

NH₂COOC₂H₅

Urethane

urethane

1325

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1326

C₅H₈O

Cyclopentanone

c120923

1327

C₅H₈O

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

c1487156

1328

C₅H₈O

Methyl cyclopropyl ketone

c765435

1329

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1330

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1331

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1332

C₄H₈O₂

1,3-Dioxane

dioxan13

1333

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1334

C₄H₈O₂

1,4-Dioxane

dioxan14

1335

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1336

C₄H₈OS

s-Ethyl thioacetate

c625605

1337

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1338

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1339

C₄H₉NO

Butanamide

c541355

1340

C₄H₉NO

Propanamide, 2-methyl-

c563837

1341

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1342

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1343

C₅H₁₀O

2-methylbutyraldehyde

2meba

1344

C₅H₁₀O

2-Pentanone

mpk

1345

C₅H₁₀O

3-Pentanone

dek

1346

C₅H₁₀O

Cyclopentanol

c96413

1347

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1348

C₅H₁₀O

Pentanal

pal

1349

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1350

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1351

C₅H₁₀S

Cyclopentanethiol

c1679078

1352

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1353

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1354

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1355

C₄H₁₀O₂

1,3-Butanediol

budiol13

1356

C₄H₁₀O₂

1,4-Butanediol

budiol14

1357

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1358

C₄H₁₀OS

Diethyl sulfoxide

c70291

1359

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1360

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1361

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1362

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1363

C₅H₁₂O

1-Pentanol

pentanol1

1364

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1365

C₅H₁₂O

2-Pentanol

peol2

1366

C₅H₁₂O

3-Pentanol

pentan3ol

1367

C₅H₁₂O

Butane, 1-methoxy-

meobu

1368

C₅H₁₂O

Propane, 1-ethoxy-

proet

1369

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1370

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1371

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1372

C₅H₁₂S

1-Pentanethiol

c110667

1373

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1374

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1375

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1376

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1377

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1378

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1379

C₅H₁₂S

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

c6163640

1380

C₄F₂

difluorobutadiyne

c4f2

1381

ClCOClCO

Oxalyl chloride

oxcl

1382

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1383

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1384

B₂F₄

Diboron tetrafluoride

b2f4

1385

B₂Cl₄

Diboron tetrachloride

b2cl4

1386

C₂F₄

Tetrafluoroethylene

c2f4

1387

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1388

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1389

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1390

CFClCClF

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

cfclcclf

1391

CFClCFCl

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

cfclcfcl

1392

C₂FCl₃

fluorotrichloroethene

c2fcl3

1393

C₂Cl₄

Tetrachloroethylene

c2cl4

1394

C₂Br₄

tetrabromoethene

c2br4

1395

CF₃OF

Trifluoromethylhypofluorite

cf3of

1396

SiF₅^-

silicon pentafluoride anion

sif5-

1397

SOF₄

Sulfur tetrafluoride oxide

sof4

1398

AsF₅

Arsenic pentafluoride

asf5

1399

PCl₅

Phosphorus pentachloride

pcl5

1400

SF₅

Sulfur pentafluoride

sf5

1401

SF₅⁺

pentafluoro sulfur cation

sf5+

1402

SbCl₅

Antimony pentachloride

sbcl5

1403

BrF₅

bromine pentafluoride

brf5

1404

ClF₅

chlorinepentafluoride

clf5

1405

IF₅

pentafluoroiodine

if5

1406

CF₃CHO

trifluoroacetaldehyde

cf3cho

1407

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1408

CHFClCHClF

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

chfclchclf

1409

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1410

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1411

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1412

CHFClCHFCl

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

chfclchfcl

1413

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1414

CHCl₂CHCl₂

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

chcl2chcl2

1415

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1416

CF₃COOH

trifluoroacetic acid

cf3cooh

1417

C₄H₃ClO

Furan, 2-chloro

fur2cl

1418

C₄H₃ClO

Furan,3-chloro

fur3cl

1419

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1420

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1421

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1422

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1423

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1424

C₄H₈Cl₂

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

c2211678

1425

C₄H₈Cl₂

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

c4028562

1426

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1427

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1428

C₄H₈O₂

Butanoic acid

bua

1429

C₆H₅CH₂

benzyl radical

benzyl

1430

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1431

C₆H₅CH₃

toluene

1432

C₇H₈

cycloheptatriene

cht

1433

C₇H₈

Norbornadiene

norbor

1434

C₇H₈

Quadricyclane

qucy

1435

C₇H₁₂

Norbornane

nor

1436

C₇H₁₄

cycloheptane

c7h14

1437

C₇H₁₆

2-methylhexane

2mhex

1438

C₇H₁₆

3-methylhexane

hex3m

1439

C₇H₁₆

heptane

1440

CH(CN)₃

tricyanomethane

mecn3

1441

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1442

C₆H₇N

2-Methylpyridine

1443

C₆H₅NH₂

aniline

1444

C₆H₁₃N

2-Methylpiperidine

pip2m

1445

C₆H₁₃N

cyclohexanamine

cham

1446

C₆H₁₅N

triethylamine

tea

1447

N₂O₅

Dinitrogen pentoxide

n2o5

1448

C₄H₂O₃

Maleic Anhydride

malan

1449

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1450

C₆H₅O

phenoxy radical

phenoxy

1451

C₅H₅NO

2(1H)-Pyridinone

c72762006

1452

C₅H₅NO

2(3H)-Pyridinone

c9000048

1453

C₅H₅NO

2(5H)-Pyridinone

c9000037

1454

C₅H₅NO

2-Pyridinol

c109104

1455

C₅H₅NO

3(2H)-Pyridinone

c9000004

1456

C₅H₅NO

3(4H)-Pyridinone

c9000026

1457

C₅H₅NO

3(6H)-Pyridinone

c9000015

1458

C₅H₅NO

3-Pyridinol

c109002

1459

C₅H₅NO

4(1H)-Pryidinone

c9000060

1460

C₅H₅NO

4(3H)-Pryidinone

c9000059

1461

C₅H₅NO

4-Pyridinol

c626642

1462

C₆H₅OH

phenol

1463

C₆H₆O

2,4-Cyclohexadienone

c24599573

1464

C₆H₆O

2,5-Cyclohexadienone

c5664335

1465

C₆H₅SH

Benzenethiol

phsh

1466

HO₂CCHNH₂CH₂OH

Serine

serine

1467

C₅H₈O₂

Acetylacetone

acac

1468

C₄H₈O₂S

Sulfolane

sulfolane

1469

C₇H₁₀

Norbornene

norbornene

1470

CH(C₂H₃)₃

trivinyl methane

tvm

1471

C₆H₁₀O

cyclohexanone

chexo

1472

C₆H₁₂O

hexanal

c6h12o

1473

C₃H₇OC₃H₇

di-n-propyl ether

propr

1474

F₂CCCF₂

tetrafluoroallene

pfa

1475

CF₃COO^-

trifluoro acetate anion

cf3coo-

1476

CF₃COF

trifluoroacetyl fluoride

cf3cof

1477

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1478

PF₆

Hexafluorophosphate neutral

pf6

1479

PF₆^-

Hexafluorophosphate ion

pf6-

1480

SeF₆

Selenium hexafluoride

sef6

1481

SF₅Cl

sulfur chloropentafluoride

sf5cl

1482

CF₃CHF₂

pentafluoroethane

cf3chf2

1483

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1484

CF₃CHCl₂

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

cf3chcl2

1485

CHCl₂CClF₂

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

chcl2cclf2

1486

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1487

C₆H₅F

Fluorobenzene

bzf

1488

C₆H₅Cl

chlorobenzene

bzcl

1489

C₆H₅Br

bromobenzene

bzbr

1490

C₈H₆

Calicene

calicene

1491

C₆H₅CCH

phenylacetylene

phac

1492

C₈H₆

benzocyclobutadiene

bcbd

1493

C₈H₆

Pentalene

pentalene

1494

C₆H₅CHCH₂

Styrene

styrene

1495

C₈H₈

cyclooctatetraene

cot

1496

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1497

CH₃C₆H₄CH₃

meta-xylene

mxylene

1498

CH₃C₆H₄CH₃

paraxylene

pxylene

1499

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1500

C₈H₁₆

cyclooctane

cyclooct

1501

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1502

C₈H₁₈

Octane

c8h18

1503

C₆H₅CN

phenyl cyanide

phcn

1504

C₆H₁₂N₂

Triethylenediamine

ted

1505

C₄O₄^--

squarate dianion

c4o4--

1506

S₄N₄

Tetrasulfur tetranitride

s4n4

1507

S₈

Octasulfur

1508

C₆H₄O₂

parabenzoquinone

pbq

1509

C₄H₄N₂O₂

Uracil

uracil

1510

C₆H₅OCH₃

Anisole

anisole

1511

C₅H₉NO₂

Proline

proline

1512

C₆H₁₂O₂

Methyl pivalate

c598981

1513

C₆H₁₂O₂

Hexanoic acid

hexa

1514

C₄F₄

tetrafluorcyclobutadiene

c4f4

1515

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1516

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1517

CF₂ClCF₂Cl

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

cf2clcf2cl

1518

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1519

CF₂ClCFCl₂

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

cf2clcfcl2

1520

CF₃CCl₃

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

cf3ccl3

1521

C₂F₆

hexafluoroethane

c2f6

1522

C₂Cl₆

hexachloroethane

c2cl6

1523

IF₇

Iodine heptafluoride

if7

1524

C₆H₄F₂

metadifluorobenzene

mdfb

1525

C₆H₄F₂

orthodifluorobenzene

odfb

1526

C₆H₄F₂

1,4-difluorobenzene

pdfb

1527

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1528

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1529

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1530

C₆H₅NO

nitrosobenzene

bzno

1531

C₉H₈

Indene

indene

1532

C₉H₈

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

snt

1533

C₉H₁₂

n-propyl benzene

prbz

1534

C₉H₂₀

Nonane

nonane

1535

C(CN)₄

tetracyanomethane

c5n4

1536

C₅H₄N₄

purine

1537

C₈H₇N

Indole

indole

1538

C₃H₃N₃O₃

cyanuric acid

cyanuric

1539

C₆H₅NO₂

Nitrobenzene

c6h5no2

1540

C₆H₅COOH

benzoic acid

benzo

1541

CH₃COC₆H₅

acetophenone

acph

1542

C₃Cl₃N₃

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

c3cl3n3

1543

C₃F₆

hexafluoropropene

c3f6

1544

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1545

C₈H₁₈O

1-Octanol

octanol

1546

C₁₀H₈

Azulene

azu

1547

C₁₀H₈

naphthalene

naph

1548

C₁₀H₁₀

bullvalene

bullv

1549

C₁₀H₁₆

adamantane

1550

C₆N₄

Tetracyanoethylene

tcne

1551

C₆N₄^-

tetracyanoethylene anion

tcne-

1552

C₁₀H₂₂

Decane

decane

1553

C₄F₆

perfluorobutadiene

c4f6

1554

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1555

C₃F₈

perfluoropropane

c3f8

1556

Fe(CO)₅

Iron pentacarbonyl

ipc

1557

Fe(C₅H₅)₂

ferrocene

fecp2

1558

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1559

C₁₂H₈

Acenaphthylene

acenaph

1560

C₁₂H₈

biphenylene

biph

1561

C₁₂H₁₀

biphenyl

1562

C₁₂H₁₀

Heptalene

heptalene

1563

C₆H₁₂O₆

Inositol

inositol

1564

C₆F₆

hexafluorobenzene

c6f6

1565

S₂F₁₀

disulphur decafluoride

s2f10

1566

C₁₄H₁₀

Anthracene

anth

1567

C₁₄H₁₀

Phenanthrene

phenanthrene

1568

C₁₄H₁₄

Bibenzyl

bibenzyl

1569

C₁₂H₁₀N₂

azobenzene

1570

C₆H₅COC₆H₅

benzophenone

1571

C₁₆H₁₀

Pyrene

pyrene

1572

C₁₈H₁₂

Tetracene

tetracene

1573

C₁₉H₁₆

Triphenylmethane

tpm

1574

C₂₄H₁₂

Coronene

coronene

1575

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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