CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULLultrafine /TZVP

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²E^'	D_3h
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	Si^-	Silicon atom anion	⁴S	K_h
40	Ge	Germanium atom	³P	K_h
41	Ge^-	Germanium anion	⁴S	K_h
42	Ge⁺	Germanium cation	²P	K_h
43	CH	Methylidyne	²Π_1/2	C_∞v
44	SiH	Silylidyne	²Π	C_∞v
45	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
46	GeH	germylidene	²Π	C_∞v
47	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
48	CH₂	Methylene	³B₁	C_2v
49	CH₂	Methylene	³Σ_G	D_∞h
50	CH₂^-	methylene anion	²B₁	C_2v
51	CH₂⁺	methylene cation	²A₁	C_2v
52	CH₂⁺	methylene cation	²Π	D_∞h
53	GeH₂	germylene	¹A₁	C_2v
54	SiH₃	Silyl radical	²A₁	C_3v
55	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
56	GeH₃	Germyl radical	²A₁	C_3v
57	GeH₃⁺	germyl cation	¹A₁^'	D_3h
58	CH₄	Methane	¹A₁	T_d
59	CH₄^-	Methane anion	²A₁	T_d
60	CH₄^-	Methane anion	²A₁	C_3v
61	SiH₂D₂	silane-d2
62	SiH₄	Silane	¹A₁	T_d
63	SiH₄⁺	Silane cation	²B₁	C_2v
64	GeH₄	Germane	¹A₁	T_d
65	SiH₅⁺	Silane, protonated
66	N	Nitrogen atom	⁴S	K_h
67	V⁺	Vanadium atom cation	⁵D	K_h
68	As	Arsenic atomic	⁴S	K_h
69	As^-	Arsenic anion	³P	K_h
70	As⁺	Arsenic cation	³P	K_h
71	NH	Imidogen	¹Δ⁺	C_∞v
72	PH	phosphorus monohydride	³Σ^-	C_∞v
73	AsH	Arsenic monohydride	³Σ	C_∞v
74	NH₂	Amino radical	²B₁	C_2v
75	NH₂⁺	Amino cation	³B₁	C_2v
76	NH₂⁺	Amino cation	¹A₁	C_2v
77	NH₃	Ammonia	¹A₁	C_3v
78	NH₃^-	Ammonia anion	²A₁	C_3v
79	PH₃	Phosphine	¹A₁	C_3v
80	PH₃⁺	Phosphine cation	²A₁	C_3v
81	AsH₃	Arsine	¹A₁	C_3v
82	AsH₃⁺	Arsine cation	²A₁	C_3v
83	AsH₄⁺	Arsonium
84	NH₄	Ammonium radical
85	NH₄⁺	ammonium cation	¹A₁	T_d
86	PH₄	Phosphoranyl radical
87	O	Oxygen atom	³S	K_h
88	S	Sulfur atom	³P	K_h
89	S	Sulfur atom
90	S^-	Sulfur atom anion	²P	K_h
91	S⁺	Sulfur atom cation	⁴S	K_h
92	Se	Selenium atom	³P	K_h
93	Se^-	Selenium atom anion	²P	K_h
94	Se⁺	Selenium atom cation	⁴S	K_h
95	OH	Hydroxyl radical	²Π	C_∞v
96	OH^-	hydroxide anion	¹Σ	C_∞v
97	OH⁺	hydoxyl cation	³Σ	C_∞v
98	HS^-	mercapto anion	¹Σ	C_∞v
99	HS⁺	sulfur monohydride cation	³Σ	C_∞v
100	CrH	Chromium hydride	⁶Σ	C_∞v
101	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
102	HSe	Selenium monohydride	²Π	C_∞v
103	HSe^-	selenium monohydride anion	¹Σ	C_∞v
104	HSe⁺	selenium monohydride cation	³Σ	C_∞v
105	H₂O	Water	¹A₁	C_2v
106	H₂O^-	water anion	²A₁	C_2v
107	H₂O^-	water anion	²A^'	C_s
108	H₂O⁺	water cation	²B₁	C_2v
109	HDO	Water-d1	¹A₁	C_2v
110	H₂S	Hydrogen sulfide	¹A₁	C_2v
111	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
112	H₂Se	Hydrogen selenide	¹A₁	C_2v
113	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
114	H₃O⁺	hydronium cation	¹A₁	C_3v
115	H₃S⁺	Sulfonium cation	¹A₁	C_3v
116	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
117	F	Fluorine atom	²P	K_h
118	F^-	Fluorine atom anion	¹S	K_h
119	F⁺	Fluorine atom cation	³S	K_h
120	F⁺	Fluorine atom cation	¹D	K_h
121	Cl	Chlorine atom	²P	K_h
122	Cl^-	Chlorine atom anion	¹S	K_h
123	Cl⁺	Chlorine atom cation	³P	K_h
124	Cl⁺	Chlorine atom cation	¹D	K_h
125	Br	Bromine atom	²P	K_h
126	Br^-	Bromine atom anion	¹S	K_h
127	Br⁺	Bromine atom cation	³P	K_h
128	HF	Hydrogen fluoride	¹Σ	C_∞v
129	HF^-	hydrogen fluoride anion	²Σ	C_∞v
130	HF⁺	hydrogen fluoride cation	²Π	C_∞v
131	HCl	Hydrogen chloride	¹Σ	C_∞v
132	HCl^-	hydrogen chloride anion	²Σ	C_∞v
133	HCl⁺	hydrogen chloride cation	²Π	C_∞v
134	HBr	hydrogen bromide	¹Σ	C_∞v
135	HBr^-	hydrogen bromide anion	²Σ	C_∞v
136	HBr⁺	hydrogen bromide cation	²Π	C_∞v
137	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
138	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
139	Ne	Neon atom	¹S	K_h
140	Ne	Neon atom
141	Kr	Krypton atom	¹S	K_h
142	Kr⁺	Krypton cation	²P	K_h
143	HeLi⁺	Helium Lithium cation
144	ArH⁺	Argon hydride cation	¹Σ	C_∞v
145	KrH⁺	Protonated Krypton	¹Σ	C_∞v
146	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
147	Ni	Nickel atom	³F	K_h
148	NaLi	lithium sodium	¹Σ	C_∞v
149	Na₂	Sodium diatomic	¹Σ_g	D_∞h
150	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
151	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
152	NaK⁺	Sodium Potassium diatomic cation		1
153	BeMg	Beryllium Magnesium	¹Σ	C_∞v
154	LiAl	Lithium Aluminum
155	NaAl	Sodium aluminum	¹Σ	C_∞v
156	B₂⁺	Boron diatomic cation	²Π	D_∞h
157	BAl	Boron Aluminum	³Σ	C_∞v
158	BGa	Boron Gallium	³Σ	C_∞v
159	AlGa	Aluminum Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	¹Σ	C_∞v
161	HBBH	Diborane(2)	³Σ_G	D_∞h
162	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
163	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
164	B₂H₆	Diborane	¹A_g	D_2h
165	B₂H₆⁺	Diborane cation
166	CaC	Calcium monocarbide
167	BSi	Boron silicide	⁴Σ	C_∞v
168	BSi	Boron silicide	²Σ	C_∞v
169	GeC	Germanium monocarbide	¹Σ	C_∞v
170	SiGe	Silicon Germanium
171	SiGe	Silicon Germanium
172	C₂H	Ethynyl radical	²Σ	C_∞v
173	C₂H^-	Ethynyl anion	¹Σ	C_∞v
174	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
175	C₂H₂⁺	acetylene cation
176	H₂CC^-	vinylidene anion
177	HCCH^-	acetylene anion
178	HCCH^-	acetylene anion
179	Si₂H₂	disilyne
180	Si₂H₂	disilyne
181	Si₂H₂	disilyne
182	CH₃Li	methyl lithium	¹A₁	C_3v
183	CH₂BH	methyleneborane	¹A₁	C_2v
184	C₂H₃	vinyl	²A^'	C_s
185	C₂H₃^-	vinyl anion	¹A^'	C_s
186	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
187	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
188	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
189	C₂H₄⁺	Ethylene cation	²B₃	D₂
190	Si₂H₄	Disilene
191	Si₂H₄	Disilene
192	Si₂H₄	Disilene
193	CH₃BH₂	methylborane	¹A^'	C_s
194	C₂H₅	Ethyl radical	²A^'	C_s
195	C₂H₆	Ethane	¹A_1g	D_3d
196	C₂H₆⁺	ethane cation	²B_g	C_2h
197	C₂H₆⁺	ethane cation	²A_1g	D_3d
198	Si₂H₆	disilane	¹E_u	D_3d
199	LiN	Lithium Nitride	³Σ	C_∞v
200	LiP	Lithium monophosphide
201	LiP	Lithium monophosphide
202	MgN	Magnesium Nitride
203	MgN	Magnesium Nitride
204	BP	Boron monophosphide	³Π	C_∞v
205	BP	Boron monophosphide	¹Σ	C_∞v
206	GaP	Gallium monophosphide	³Σ	C_∞v
207	GaP	Gallium monophosphide	¹Σ	C_∞v
208	GaAs	Gallium arsenide	³Π
209	GaAs	Gallium arsenide	¹Σ
210	CN	Cyano radical	²Σ	C_∞v
211	SiP	Silicon monophosphide	²Π	C_∞v
212	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
213	N₂	Nitrogen diatomic
214	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
215	PN	Phosphorus mononitride	¹Σ	C_∞v
216	HCN	Hydrogen cyanide	¹Σ	C_∞v
217	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
218	HNC⁺	hydrogen isocyanide cation
219	HCP⁺	Phosphaethyne cation
220	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
221	LiNH₂	lithium amide
222	HBNH	Boranimine	¹Σ	C_∞v
223	H₂NN	Isodiazene
224	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
225	N₂H₂⁺	trans-diazene cation
226	CH₂NH	Methanimine	¹A^'	C_s
227	CH₂NH⁺	Methanimine cation
228	CHNH₂	aminomethylene
229	CHNH₂⁺	Aminocarbene cation
230	BH₂NH₂	Boranamine
231	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
232	N₂H₄	Hydrazine	¹A	C₂
233	CH₃NH₂	methyl amine	¹A^'	C_s
234	SiH₃NH₂	Silane, amino
235	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
236	BH₃PH₃	borane phosphine
237	BH₃NH₃	borane ammonia	¹A₁	C_3v
238	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
239	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
240	N₂H₇⁺	ammonia ammonium dimer
241	LiSe	Lithium monoselenide
242	CaO	Calcium monoxide	¹Σ	C_∞v
243	MgS⁺	magnesium sulfide cation	²Π	C_∞v
244	CaS	Calcium sulfide	¹Σ	C_∞v
245	BO	boron monoxide	²Σ	C_∞v
246	GaO	Gallium monoxide	²Σ	C_∞v
247	GaS	Gallium monosulfide
248	CO	Carbon monoxide	¹Σ	C_∞v
249	CO^-	carbon monoxide anion	²Π	C_∞v
250	CO⁺	carbon monoxide cation	²Σ	C_∞v
251	SiO	Silicon monoxide	¹Σ	C_∞v
252	SiS	silicon monosulfide	¹Σ	C_∞v
253	CSe	Carbon monoselenide	¹Σ	C_∞v
254	GeO	Germanium monoxide	¹Σ	C_∞v
255	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
256	GeS	Germanium monosulfide	¹Σ	C_∞v
257	SiSe	Silicon Monoselenide
258	SiSe⁺	Silicon Monoselenide cation
259	GeSe	Germanium monoselenide
260	NO	Nitric oxide	²Π	C_∞v
261	NO^-	nitric oxide anion	³Σ	C_∞v
262	NO⁺	nitric oxide cation	¹Σ	C_∞v
263	NS	Mononitrogen monosulfide	²Π	C_∞v
264	PO	Phosphorus monoxide	²Π	C_∞v
265	PS	phosphorus sulfide	²Σ	C_∞v
266	NSe	Nitrogen monoselenide	²Π	C_∞v
267	AsS	Arsenic monosulfide	²Π	C_∞v
268	PSe	Phosphorus monoselenide	²Π	C_∞v
269	AsSe	Arsenic monoselenide	²Π	C_∞v
270	O₂^-	oxygen diatomic anion	²Π	D_∞h
271	SO	Sulfur monoxide	³Σ	C_∞v
272	SO	Sulfur monoxide	¹Σ	C_∞v
273	SO⁺	sulfur monoxide cation	²Π	C_∞v
274	S₂	Sulfur diatomic	³Σ_g	D_∞h
275	SeO	Selenium monoxide	³Σ	C_∞v
276	Se₂	Selenium diatomic	³Σ_g	D_∞h
277	LiOH	lithium hydroxide	¹Σ	C_∞v
278	KOH	Potassium hydroxide	¹Σ	C_∞v
279	BeOH	beryllium monohydroxide	²A^'	C_s
280	HBO	Boron hydride oxide	¹Σ	C_∞v
281	HBS	hydrogen boron sulfide	¹Σ	C_∞v
282	COH	Hydroxymethylidyne
283	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
284	HCO	Formyl radical	²A^'	C_s
285	HCO^-	formyl anion	¹A^'	C_s
286	HCO⁺	Formyl cation	¹Σ	C_∞v
287	HNO	Nitrosyl hydride	¹A^'	C_s
288	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
289	NOH	Hydroxyimidogen	³A^"	C_s
290	NOH⁺	O-protonated nitric oxide	²A^'	C_s
291	HO₂⁺	Hydroperoxy cation	³A^"	C_s
292	HSO⁺	Sulfur Monoxide, S-protonated
293	SOH	Sulfur Hydroxide
294	SOH⁺	Sulfur Monoxide, protonated
295	H₂CO^-	formaldehyde anion	²A^'	C_s
296	H₂CO^-	formaldehyde anion
297	H₂CO⁺	formaldehyde cation	²B₂	C_2v
298	H₂CS	Thioformaldehyde	¹A₁	C_2v
299	H₂CS^-	thioformaldehyde anion
300	H₂CS^-	thioformaldehyde anion
301	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
302	H₂CSe	Selenoformaldehyde
303	H₂NO	nitroxide	²B₁	C_2v
304	H₂NO	nitroxide	²A^'	C_s
305	H₂O₂	Hydrogen peroxide	¹A	C₂
306	H₂OO	water oxide
307	HOSH	hydrogen thioperoxide
308	H₂S₂	Disulfane	¹A	C₂
309	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
310	H₂Se₂	hydrogen diselenide
311	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
312	CH₃O^-	methoxy anion	¹A₁	C_3v
313	CH₃O⁺	Methoxy cation	³A₁	C_3v
314	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
315	NH₂OH	hydroxylamine	¹A^'	C_s
316	NH₂OH⁺	Hydroxylamine cation
317	NH₂SH	Thiohydroxylamine
318	NH₂SH	Thiohydroxylamine
319	NH₃S	sulfidoazane
320	CH₃OH	Methyl alcohol	¹A^'	C_s
321	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
322	CH₃SH	Methanethiol	¹A^'	C_s
323	CH₃SH⁺	Methanethiol cation	²A^"	C_s
324	SiH₃OH	silanol
325	NH₂OH₂⁺	protonated hydroxylamine
326	NH₃OH⁺	N-protonated hydroxylamine
327	H₂OH₂O	water dimer	¹A^'	C_s
328	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
329	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
330	LiF	lithium fluoride	¹Σ	C_∞v
331	LiCl	lithium chloride	¹Σ	C_∞v
332	LiCl⁺	lithium chloride cation	²Π	C_∞v
333	NaF⁺	sodium fluoride cation	²Σ	C_∞v
334	LiBr	Lithium Bromide	¹Σ	C_∞v
335	LiF⁺	lithium fluoride cation	²Π	C_∞v
336	TiCl	Titanium Monochloride	⁴Σ	C_∞v
337	ZnF	Zinc monofluoride	²Σ	C_∞v
338	CaBr	Calcium monobromide
339	BF	Boron monofluoride	¹Σ	C_∞v
340	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
341	GaF	Gallium monofluoride	¹Σ	C_∞v
342	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
343	AlBr	Aluminum monobromide
344	GaCl	Gallium monochloride	¹Σ_G	C_∞v
345	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
346	GaBr	Gallium monobromide
347	CF	Fluoromethylidyne	²Π	C_∞v
348	SiF	silicon monofluoride	²Π	C_∞v
349	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
350	SiCl	Clorosilylidyne	²Π	C_∞v
351	CBr	Carbon monobromide	²Π	C_∞v
352	GeF	Germanium monofluoride	²Π	C_∞v
353	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
354	GeCl	Germanium monochloride	²Π	C_∞v
355	GeCl⁺	Germanium monochloride cation
356	SiBr	Silicon monobromide	²Π	C_∞v
357	SiBr⁺	Silicon monobromide cation
358	NCl	nitrogen monochloride	³Σ	C_∞v
359	AsCl	Arsenic monochloride	³Σ	C_∞v
360	PBr	Phosphorus monobromide
361	FO	Oxygen monofluoride	²Π	C_∞v
362	ClO	Monochlorine monoxide	²Π	C_∞v
363	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
364	SF	Monosulfur monofluoride	²Π	C_∞v
365	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
366	SCl	sulfur monochloride	²Π	C_∞v
367	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
368	BrO	Bromine monoxide	²Π	C_∞v
369	BrO⁺	Bromine monoxide cation
370	SBr	Sulfur monobromide radical
371	SBr⁺	Sulfur monobromide cation
372	SeBr	Selenium monobromide
373	BrCl	Bromine monochloride	¹Σ	C_∞v
374	F₂	Fluorine diatomic	¹Σ_g	D_∞h
375	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
376	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
377	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
378	ClF⁺	clorine monofluoride cation	²Π	C_∞v
379	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
380	BrF	Bromine monofluoride	¹Σ	C_∞v
381	Br₂	Bromine diatomic	¹Σ_g	D_∞h
382	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
383	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
384	HCF	Fluoromethylene	¹A^'	C_s
385	HCF	Fluoromethylene	³A^"	C_s
386	HSiF	fluorosilylene
387	HSiCl	Chlorosilylene
388	HSiBr	monobromosilylene
389	HOF	Hypofluorous acid	¹A^'	C_s
390	HOCl	hypochlorous acid	¹A^'	C_s
391	HOCl⁺	hypochlorous acid cation
392	F₂H⁺	Fluorine, protonated	¹A^'	C_s
393	ClFH⁺	Chlorine fluoride, F-protonated
394	FClH⁺	Chlorine fluoride, Cl-protonated
395	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
396	CH₂Br	bromomethyl radical
397	CH₂F	fluoromethyl radical	²A	C_s
398	CH₂F⁺	fluoromethyl cation
399	CH₂Cl⁺	chloromethyl cation
400	CH₂Cl	chloromethyl radical	²A^'	C_s
401	CH₂Cl	chloromethyl radical	²B₁	C_2v
402	NH₂Cl	chloramine	¹A^'	C_s
403	CH₃F⁺	methyl fluoride cation
404	CH₃F	Methyl fluoride	¹A₁	C_3v
405	CH₃Cl	Methyl chloride	¹A₁	C_3v
406	CH₃Cl⁺	Methyl chloride cation
407	SiH₃F	monofluorosilane	¹A₁	C_3v
408	SiH₃Cl	chlorosilane	¹A₁	C₁
409	CH₃Br	methyl bromide	¹A₁	C_3v
410	GeH₃F	monofluorogermane
411	GeH₃Cl	monochlorogermane
412	SiH₃Br	bromosilane	¹A₁	C_3v
413	NH₃Cl⁺	protonated monochloroammonia
414	CH₃ClH⁺	methyl chloride, protonated
415	NH₄Cl	Ammonium chloride
416	LiNe⁺	Lithium Neon cation
417	Ar₂	Argon diatomic	¹S_g	D_∞h
418	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
419	C₃	carbon trimer	¹Σ_g	D_∞h
420	C₃	carbon trimer	¹A₁	C_2v
421	SiC₂	Silicon dicarbide
422	C₃H₄	cyclopropene	¹A₁	C_2v
423	CH₂CCH₂	allene	¹A₁	D_2d
424	CH₃CCH	propyne	¹A^'	C_3v
425	CH₂CHCH₃	Propene	¹A^'	C_s
426	C₃H₇	n-Propyl radical	²A^"	C₁
427	C₃H₇⁺	cyclopropane, protonated
428	CH₃CHCH₃	Isopropyl radical	²A	C₂
429	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
430	CH₃CHCH₃⁺	Isopropyl cation
431	C₃H₈	Propane	¹A₁	C_2v
432	Si₃H₈	trisilane
433	LiCN	lithium cyanide	¹Σ	C*V LiCN
434	KCN	Potassium cyanide	¹Σ	C_∞v
435	KCN	Potassium cyanide	¹Σ	C_∞v
436	KCN	Potassium cyanide	¹A^'	C_s
437	ZnCN	Zinc monocyanide	²Σ	C_∞v
438	ZnNC	Zinc isocyanide	²Σ	C_∞v
439	AlCN	Aluminum monocyanide
440	AlNC	Aluminum isocyanide
441	CNN	Diazocarbene
442	N₃	azide radical	²Π_g	D_∞h
443	N₃⁺	azide cation	³Σ_g	D_∞h
444	N₃⁺	azide cation	³Σ	C_∞v
445	HCNN	diazomethyl radical
446	HN₃	hydrogen azide	¹A^'	C_s
447	HN₃⁺	Hydrazoic acid cation
448	HNCNH	diiminomethane	¹A	C₂
449	HNNNH⁺	1,2-Triazadienium
450	NH₂NN⁺	hydrazoic acid, protonated
451	CH₃CN	Acetonitrile	¹A₁	C_3v
452	CH₃CN^-	acetonitrile anion	²E	C_3v
453	CH₃CN^-	acetonitrile anion	²A^'	C_s
454	CHNCH₂	2H-Azirine
455	CHNHCH	1H-Azirine
456	H₂CCNH	Ethenimine
457	H₂CNCH	methyleneaminomethylene
458	HCCNH₂	Ethynamine
459	HCNCH₂⁺	2H-Azirine cation
460	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
461	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
462	NH₂CNH⁺	cyanamide, cn protonated
463	NH₃CN⁺	cyanamide, amine protonated
464	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
465	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
466	CH₃CH₂NH₂	Ethylamine
467	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
468	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
469	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
470	Li₂O	dilithium oxide	¹Σ_g	D_∞h
471	Na₂O	disodium monoxide	¹Σ_g	Linear
472	Na₂O	disodium monoxide	¹A₁	C_2v
473	Na₂S	Sodium sulfide
474	Na₂S	Sodium sulfide
475	LiO₂	Lithium dioxide
476	NaO₂	Sodium superoxide
477	NCO	isocyanato radical	²Π	C_∞v
478	N₂O	Nitrous oxide	¹Σ	C_∞v
479	N₂O^-	Nitrous oxide anion	²A^'	C_s
480	OCS	Carbonyl sulfide	¹Σ	C_∞v
481	CS₂	Carbon disulfide	¹Σ_g	D_∞h
482	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
483	OCSe	Carbonyl selenide	¹Σ	C_∞v
484	SCSe	Carbon sulfide selenide
485	NO₂	Nitrogen dioxide	²A₁	C_2v
486	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
487	NSO	sulfinyl amidogen
488	SNO	Nitrogen oxide sulfide
489	O₃	Ozone	¹A₁	C_s
490	SO₂	Sulfur dioxide	¹A₁	C_2v
491	SSO	Disulfur monoxide	¹A^'	C_s
492	S₃	Sulfur trimer	¹A₁	C_2v
493	S₃	Sulfur trimer
494	SeO₂	Selenium dioxide	¹A₁	C_2v
495	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
496	HCCO	ketenyl radical	²Π	C_∞v
497	HCCO	ketenyl radical	²A^"	C_s
498	HCNO	fulminic acid	¹Σ	C_∞v
499	HNCS	Isothiocyanic acid
500	HSCN	thiocyanic acid	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

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

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞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

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

SiH₄⁺

Silane cation

²B₁

C_2v

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

¹Δ⁺

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

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

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

100

CrH

Chromium hydride

⁶Σ

C_∞v

101

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

102

HSe

Selenium monohydride

²Π

C_∞v

103

HSe^-

selenium monohydride anion

¹Σ

C_∞v

104

HSe⁺

selenium monohydride cation

³Σ

C_∞v

105

H₂O

Water

¹A₁

C_2v

106

H₂O^-

water anion

²A₁

C_2v

107

H₂O^-

water anion

²A^'

C_s

108

H₂O⁺

water cation

²B₁

C_2v

109

HDO

Water-d1

¹A₁

C_2v

110

H₂S

Hydrogen sulfide

¹A₁

C_2v

111

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

112

H₂Se

Hydrogen selenide

¹A₁

C_2v

113

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

114

H₃O⁺

hydronium cation

¹A₁

C_3v

115

H₃S⁺

Sulfonium cation

¹A₁

C_3v

116

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

117

Fluorine atom

²P

K_h

118

F^-

Fluorine atom anion

¹S

K_h

119

F⁺

Fluorine atom cation

³S

K_h

120

F⁺

Fluorine atom cation

¹D

K_h

121

Chlorine atom

²P

K_h

122

Cl^-

Chlorine atom anion

¹S

K_h

123

Cl⁺

Chlorine atom cation

³P

K_h

124

Cl⁺

Chlorine atom cation

¹D

K_h

125

Bromine atom

²P

K_h

126

Br^-

Bromine atom anion

¹S

K_h

127

Br⁺

Bromine atom cation

³P

K_h

128

Hydrogen fluoride

¹Σ

C_∞v

129

HF^-

hydrogen fluoride anion

²Σ

C_∞v

130

HF⁺

hydrogen fluoride cation

²Π

C_∞v

131

HCl

Hydrogen chloride

¹Σ

C_∞v

132

HCl^-

hydrogen chloride anion

²Σ

C_∞v

133

HCl⁺

hydrogen chloride cation

²Π

C_∞v

134

HBr

hydrogen bromide

¹Σ

C_∞v

135

HBr^-

hydrogen bromide anion

²Σ

C_∞v

136

HBr⁺

hydrogen bromide cation

²Π

C_∞v

137

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

138

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

139

Neon atom

¹S

K_h

140

Neon atom

141

Krypton atom

¹S

K_h

142

Kr⁺

Krypton cation

²P

K_h

143

HeLi⁺

Helium Lithium cation

144

ArH⁺

Argon hydride cation

¹Σ

C_∞v

145

KrH⁺

Protonated Krypton

¹Σ

C_∞v

146

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

147

Nickel atom

³F

K_h

148

NaLi

lithium sodium

¹Σ

C_∞v

149

Na₂

Sodium diatomic

¹Σ_g

D_∞h

150

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

151

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

152

NaK⁺

Sodium Potassium diatomic cation

153

BeMg

Beryllium Magnesium

¹Σ

C_∞v

154

LiAl

Lithium Aluminum

155

NaAl

Sodium aluminum

¹Σ

C_∞v

156

B₂⁺

Boron diatomic cation

²Π

D_∞h

157

BAl

Boron Aluminum

³Σ

C_∞v

158

BGa

Boron Gallium

³Σ

C_∞v

159

AlGa

Aluminum Gallium

³Σ

C_∞v

160

AlGa

Aluminum Gallium

¹Σ

C_∞v

161

HBBH

Diborane(2)

³Σ_G

D_∞h

162

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

163

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

164

B₂H₆

Diborane

¹A_g

D_2h

165

B₂H₆⁺

Diborane cation

166

CaC

Calcium monocarbide

167

BSi

Boron silicide

⁴Σ

C_∞v

168

BSi

Boron silicide

²Σ

C_∞v

169

GeC

Germanium monocarbide

¹Σ

C_∞v

170

SiGe

Silicon Germanium

171

SiGe

Silicon Germanium

172

C₂H

Ethynyl radical

²Σ

C_∞v

173

C₂H^-

Ethynyl anion

¹Σ

C_∞v

174

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

175

C₂H₂⁺

acetylene cation

176

H₂CC^-

vinylidene anion

177

HCCH^-

acetylene anion

178

HCCH^-

acetylene anion

179

Si₂H₂

disilyne

180

Si₂H₂

disilyne

181

Si₂H₂

disilyne

182

CH₃Li

methyl lithium

¹A₁

C_3v

183

CH₂BH

methyleneborane

¹A₁

C_2v

184

C₂H₃

vinyl

²A^'

C_s

185

C₂H₃^-

vinyl anion

¹A^'

C_s

186

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

187

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

188

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

189

C₂H₄⁺

Ethylene cation

²B₃

D₂

190

Si₂H₄

Disilene

191

Si₂H₄

Disilene

192

Si₂H₄

Disilene

193

CH₃BH₂

methylborane

¹A^'

C_s

194

C₂H₅

Ethyl radical

²A^'

C_s

195

C₂H₆

Ethane

¹A_1g

D_3d

196

C₂H₆⁺

ethane cation

²B_g

C_2h

197

C₂H₆⁺

ethane cation

²A_1g

D_3d

198

Si₂H₆

disilane

¹E_u

D_3d

199

LiN

Lithium Nitride

³Σ

C_∞v

200

LiP

Lithium monophosphide

201

LiP

Lithium monophosphide

202

MgN

Magnesium Nitride

203

MgN

Magnesium Nitride

204

Boron monophosphide

³Π

C_∞v

205

Boron monophosphide

¹Σ

C_∞v

206

GaP

Gallium monophosphide

³Σ

C_∞v

207

GaP

Gallium monophosphide

¹Σ

C_∞v

208

GaAs

Gallium arsenide

³Π

209

GaAs

Gallium arsenide

¹Σ

210

Cyano radical

²Σ

C_∞v

211

SiP

Silicon monophosphide

²Π

C_∞v

212

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

213

N₂

Nitrogen diatomic

214

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

215

Phosphorus mononitride

¹Σ

C_∞v

216

HCN

Hydrogen cyanide

¹Σ

C_∞v

217

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

218

HNC⁺

hydrogen isocyanide cation

219

HCP⁺

Phosphaethyne cation

220

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

221

LiNH₂

lithium amide

222

HBNH

Boranimine

¹Σ

C_∞v

223

H₂NN

Isodiazene

224

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

225

N₂H₂⁺

trans-diazene cation

226

CH₂NH

Methanimine

¹A^'

C_s

227

CH₂NH⁺

Methanimine cation

228

CHNH₂

aminomethylene

229

CHNH₂⁺

Aminocarbene cation

230

BH₂NH₂

Boranamine

231

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

232

N₂H₄

Hydrazine

¹A

C₂

233

CH₃NH₂

methyl amine

¹A^'

C_s

234

SiH₃NH₂

Silane, amino

235

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

236

BH₃PH₃

borane phosphine

237

BH₃NH₃

borane ammonia

¹A₁

C_3v

238

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

239

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

240

N₂H₇⁺

ammonia ammonium dimer

241

LiSe

Lithium monoselenide

242

CaO

Calcium monoxide

¹Σ

C_∞v

243

MgS⁺

magnesium sulfide cation

²Π

C_∞v

244

CaS

Calcium sulfide

¹Σ

C_∞v

245

boron monoxide

²Σ

C_∞v

246

GaO

Gallium monoxide

²Σ

C_∞v

247

GaS

Gallium monosulfide

248

Carbon monoxide

¹Σ

C_∞v

249

CO^-

carbon monoxide anion

²Π

C_∞v

250

CO⁺

carbon monoxide cation

²Σ

C_∞v

251

SiO

Silicon monoxide

¹Σ

C_∞v

252

SiS

silicon monosulfide

¹Σ

C_∞v

253

CSe

Carbon monoselenide

¹Σ

C_∞v

254

GeO

Germanium monoxide

¹Σ

C_∞v

255

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

256

GeS

Germanium monosulfide

¹Σ

C_∞v

257

SiSe

Silicon Monoselenide

258

SiSe⁺

Silicon Monoselenide cation

259

GeSe

Germanium monoselenide

260

Nitric oxide

²Π

C_∞v

261

NO^-

nitric oxide anion

³Σ

C_∞v

262

NO⁺

nitric oxide cation

¹Σ

C_∞v

263

Mononitrogen monosulfide

²Π

C_∞v

264

Phosphorus monoxide

²Π

C_∞v

265

phosphorus sulfide

²Σ

C_∞v

266

NSe

Nitrogen monoselenide

²Π

C_∞v

267

AsS

Arsenic monosulfide

²Π

C_∞v

268

PSe

Phosphorus monoselenide

²Π

C_∞v

269

AsSe

Arsenic monoselenide

²Π

C_∞v

270

O₂^-

oxygen diatomic anion

²Π

D_∞h

271

Sulfur monoxide

³Σ

C_∞v

272

Sulfur monoxide

¹Σ

C_∞v

273

SO⁺

sulfur monoxide cation

²Π

C_∞v

274

S₂

Sulfur diatomic

³Σ_g

D_∞h

275

SeO

Selenium monoxide

³Σ

C_∞v

276

Se₂

Selenium diatomic

³Σ_g

D_∞h

277

LiOH

lithium hydroxide

¹Σ

C_∞v

278

KOH

Potassium hydroxide

¹Σ

C_∞v

279

BeOH

beryllium monohydroxide

²A^'

C_s

280

HBO

Boron hydride oxide

¹Σ

C_∞v

281

HBS

hydrogen boron sulfide

¹Σ

C_∞v

282

COH

Hydroxymethylidyne

283

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

284

HCO

Formyl radical

²A^'

C_s

285

HCO^-

formyl anion

¹A^'

C_s

286

HCO⁺

Formyl cation

¹Σ

C_∞v

287

HNO

Nitrosyl hydride

¹A^'

C_s

288

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

289

NOH

Hydroxyimidogen

³A^"

C_s

290

NOH⁺

O-protonated nitric oxide

²A^'

C_s

291

HO₂⁺

Hydroperoxy cation

³A^"

C_s

292

HSO⁺

Sulfur Monoxide, S-protonated

293

SOH

Sulfur Hydroxide

294

SOH⁺

Sulfur Monoxide, protonated

295

H₂CO^-

formaldehyde anion

²A^'

C_s

296

H₂CO^-

formaldehyde anion

297

H₂CO⁺

formaldehyde cation

²B₂

C_2v

298

H₂CS

Thioformaldehyde

¹A₁

C_2v

299

H₂CS^-

thioformaldehyde anion

300

H₂CS^-

thioformaldehyde anion

301

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

302

H₂CSe

Selenoformaldehyde

303

H₂NO

nitroxide

²B₁

C_2v

304

H₂NO

nitroxide

²A^'

C_s

305

H₂O₂

Hydrogen peroxide

¹A

C₂

306

H₂OO

water oxide

307

HOSH

hydrogen thioperoxide

308

H₂S₂

Disulfane

¹A

C₂

309

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

310

H₂Se₂

hydrogen diselenide

311

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

312

CH₃O^-

methoxy anion

¹A₁

C_3v

313

CH₃O⁺

Methoxy cation

³A₁

C_3v

314

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

315

NH₂OH

hydroxylamine

¹A^'

C_s

316

NH₂OH⁺

Hydroxylamine cation

317

NH₂SH

Thiohydroxylamine

318

NH₂SH

Thiohydroxylamine

319

NH₃S

sulfidoazane

320

CH₃OH

Methyl alcohol

¹A^'

C_s

321

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

322

CH₃SH

Methanethiol

¹A^'

C_s

323

CH₃SH⁺

Methanethiol cation

²A^"

C_s

324

SiH₃OH

silanol

325

NH₂OH₂⁺

protonated hydroxylamine

326

NH₃OH⁺

N-protonated hydroxylamine

327

H₂OH₂O

water dimer

¹A^'

C_s

328

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

329

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

330

LiF

lithium fluoride

¹Σ

C_∞v

331

LiCl

lithium chloride

¹Σ

C_∞v

332

LiCl⁺

lithium chloride cation

²Π

C_∞v

333

NaF⁺

sodium fluoride cation

²Σ

C_∞v

334

LiBr

Lithium Bromide

¹Σ

C_∞v

335

LiF⁺

lithium fluoride cation

²Π

C_∞v

336

TiCl

Titanium Monochloride

⁴Σ

C_∞v

337

ZnF

Zinc monofluoride

²Σ

C_∞v

338

CaBr

Calcium monobromide

339

Boron monofluoride

¹Σ

C_∞v

340

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

341

GaF

Gallium monofluoride

¹Σ

C_∞v

342

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

343

AlBr

Aluminum monobromide

344

GaCl

Gallium monochloride

¹Σ_G

C_∞v

345

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

346

GaBr

Gallium monobromide

347

Fluoromethylidyne

²Π

C_∞v

348

SiF

silicon monofluoride

²Π

C_∞v

349

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

350

SiCl

Clorosilylidyne

²Π

C_∞v

351

CBr

Carbon monobromide

²Π

C_∞v

352

GeF

Germanium monofluoride

²Π

C_∞v

353

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

354

GeCl

Germanium monochloride

²Π

C_∞v

355

GeCl⁺

Germanium monochloride cation

356

SiBr

Silicon monobromide

²Π

C_∞v

357

SiBr⁺

Silicon monobromide cation

358

NCl

nitrogen monochloride

³Σ

C_∞v

359

AsCl

Arsenic monochloride

³Σ

C_∞v

360

PBr

Phosphorus monobromide

361

Oxygen monofluoride

²Π

C_∞v

362

ClO

Monochlorine monoxide

²Π

C_∞v

363

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

364

Monosulfur monofluoride

²Π

C_∞v

365

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

366

SCl

sulfur monochloride

²Π

C_∞v

367

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

368

BrO

Bromine monoxide

²Π

C_∞v

369

BrO⁺

Bromine monoxide cation

370

SBr

Sulfur monobromide radical

371

SBr⁺

Sulfur monobromide cation

372

SeBr

Selenium monobromide

373

BrCl

Bromine monochloride

¹Σ

C_∞v

374

F₂

Fluorine diatomic

¹Σ_g

D_∞h

375

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

376

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

377

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

378

ClF⁺

clorine monofluoride cation

²Π

C_∞v

379

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

380

BrF

Bromine monofluoride

¹Σ

C_∞v

381

Br₂

Bromine diatomic

¹Σ_g

D_∞h

382

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

383

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

384

HCF

Fluoromethylene

¹A^'

C_s

385

HCF

Fluoromethylene

³A^"

C_s

386

HSiF

fluorosilylene

387

HSiCl

Chlorosilylene

388

HSiBr

monobromosilylene

389

HOF

Hypofluorous acid

¹A^'

C_s

390

HOCl

hypochlorous acid

¹A^'

C_s

391

HOCl⁺

hypochlorous acid cation

392

F₂H⁺

Fluorine, protonated

¹A^'

C_s

393

ClFH⁺

Chlorine fluoride, F-protonated

394

FClH⁺

Chlorine fluoride, Cl-protonated

395

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

396

CH₂Br

bromomethyl radical

397

CH₂F

fluoromethyl radical

²A

C_s

398

CH₂F⁺

fluoromethyl cation

399

CH₂Cl⁺

chloromethyl cation

400

CH₂Cl

chloromethyl radical

²A^'

C_s

401

CH₂Cl

chloromethyl radical

²B₁

C_2v

402

NH₂Cl

chloramine

¹A^'

C_s

403

CH₃F⁺

methyl fluoride cation

404

CH₃F

Methyl fluoride

¹A₁

C_3v

405

CH₃Cl

Methyl chloride

¹A₁

C_3v

406

CH₃Cl⁺

Methyl chloride cation

407

SiH₃F

monofluorosilane

¹A₁

C_3v

408

SiH₃Cl

chlorosilane

¹A₁

C₁

409

CH₃Br

methyl bromide

¹A₁

C_3v

410

GeH₃F

monofluorogermane

411

GeH₃Cl

monochlorogermane

412

SiH₃Br

bromosilane

¹A₁

C_3v

413

NH₃Cl⁺

protonated monochloroammonia

414

CH₃ClH⁺

methyl chloride, protonated

415

NH₄Cl

Ammonium chloride

416

LiNe⁺

Lithium Neon cation

417

Ar₂

Argon diatomic

¹S_g

D_∞h

418

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

419

C₃

carbon trimer

¹Σ_g

D_∞h

420

C₃

carbon trimer

¹A₁

C_2v

421

SiC₂

Silicon dicarbide

422

C₃H₄

cyclopropene

¹A₁

C_2v

423

CH₂CCH₂

allene

¹A₁

D_2d

424

CH₃CCH

propyne

¹A^'

C_3v

425

CH₂CHCH₃

Propene

¹A^'

C_s

426

C₃H₇

n-Propyl radical

²A^"

C₁

427

C₃H₇⁺

cyclopropane, protonated

428

CH₃CHCH₃

Isopropyl radical

²A

C₂

429

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

430

CH₃CHCH₃⁺

Isopropyl cation

431

C₃H₈

Propane

¹A₁

C_2v

432

Si₃H₈

trisilane

433

LiCN

lithium cyanide

¹Σ

C*V LiCN

434

KCN

Potassium cyanide

¹Σ

C_∞v

435

KCN

Potassium cyanide

¹Σ

C_∞v

436

KCN

Potassium cyanide

¹A^'

C_s

437

ZnCN

Zinc monocyanide

²Σ

C_∞v

438

ZnNC

Zinc isocyanide

²Σ

C_∞v

439

AlCN

Aluminum monocyanide

440

AlNC

Aluminum isocyanide

441

CNN

Diazocarbene

442

N₃

azide radical

²Π_g

D_∞h

443

N₃⁺

azide cation

³Σ_g

D_∞h

444

N₃⁺

azide cation

³Σ

C_∞v

445

HCNN

diazomethyl radical

446

HN₃

hydrogen azide

¹A^'

C_s

447

HN₃⁺

Hydrazoic acid cation

448

HNCNH

diiminomethane

¹A

C₂

449

HNNNH⁺

1,2-Triazadienium

450

NH₂NN⁺

hydrazoic acid, protonated

451

CH₃CN

Acetonitrile

¹A₁

C_3v

452

CH₃CN^-

acetonitrile anion

²E

C_3v

453

CH₃CN^-

acetonitrile anion

²A^'

C_s

454

CHNCH₂

2H-Azirine

455

CHNHCH

1H-Azirine

456

H₂CCNH

Ethenimine

457

H₂CNCH

methyleneaminomethylene

458

HCCNH₂

Ethynamine

459

HCNCH₂⁺

2H-Azirine cation

460

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

461

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

462

NH₂CNH⁺

cyanamide, cn protonated

463

NH₃CN⁺

cyanamide, amine protonated

464

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

465

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

466

CH₃CH₂NH₂

Ethylamine

467

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

468

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

469

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

470

Li₂O

dilithium oxide

¹Σ_g

D_∞h

471

Na₂O

disodium monoxide

¹Σ_g

Linear

472

Na₂O

disodium monoxide

¹A₁

C_2v

473

Na₂S

Sodium sulfide

474

Na₂S

Sodium sulfide

475

LiO₂

Lithium dioxide

476

NaO₂

Sodium superoxide

477

NCO

isocyanato radical

²Π

C_∞v

478

N₂O

Nitrous oxide

¹Σ

C_∞v

479

N₂O^-

Nitrous oxide anion

²A^'

C_s

480

OCS

Carbonyl sulfide

¹Σ

C_∞v

481

CS₂

Carbon disulfide

¹Σ_g

D_∞h

482

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

483

OCSe

Carbonyl selenide

¹Σ

C_∞v

484

SCSe

Carbon sulfide selenide

485

NO₂

Nitrogen dioxide

²A₁

C_2v

486

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

487

NSO

sulfinyl amidogen

488

SNO

Nitrogen oxide sulfide

489

O₃

Ozone

¹A₁

C_s

490

SO₂

Sulfur dioxide

¹A₁

C_2v

491

SSO

Disulfur monoxide

¹A^'

C_s

492

S₃

Sulfur trimer

¹A₁

C_2v

493

S₃

Sulfur trimer

494

SeO₂

Selenium dioxide

¹A₁

C_2v

495

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

496

HCCO

ketenyl radical

²Π

C_∞v

497

HCCO

ketenyl radical

²A^"

C_s

498

HCNO

fulminic acid

¹Σ

C_∞v

499

HNCS

Isothiocyanic acid

500

HSCN

thiocyanic acid

¹A^'

C_s

501

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

502

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

503

O₃H⁺

protonated ozone

¹A^'

C_s

504

O₃H⁺

protonated ozone

505

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

506

C₂H₂O

Oxirene

¹A₁

C_2v

507

CH₂CO

Ketene

¹A₁

C_2v

508

CH₂CS

Thioketene

509

Be(OH)₂

Beryllium hydroxide

510

Be(OH)₂

Beryllium hydroxide

511

NH₂NO

Nitrosamide

¹A

C₁

512

NH₂NO

Nitrosamide

513

H₂COO

Dioxymethyl radical

²A^'

C_s

514

H₂COO⁺

dioxymethyl cation

²A^'

C_s

515

HCOOH

Formic acid

¹A^'

C_s

516

HCOOH

Formic acid

517

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

518

BH₃CO

Borane carbonyl

¹A₁

C_3v

519

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

520

CH₂COH⁺

ketene, protonated

521

CH₂NOH

formaldoxime

¹A^'

C_s

522

CH₃NO

nitrosomethane

¹A^'

C_s

523

CHONH₂

formamide

¹A^'

Planar

524

CNOH₃

1,2-oxaziridine

¹A

C₁

525

CHSNH₂

thioformamide

526

NHCHSH

Methanimidothioic acid

527

C₂H₄O

Ethylene oxide

¹A₁

C_2v

528

C₂H₄O⁺

ethylene oxide cation

529

CH₃CHO

Acetaldehyde

¹A^'

C_s

530

CH₃CHO⁺

acetaldehyde cation

531

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

532

C₂H₄S

Thiirane

¹A₁

C_2v

533

CH₂CHSH

Ethenethiol

534

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

535

NH₂CHOH⁺

Formamide, O-protonated

536

CH₃SSH

Hydrogen methyl disulfide

537

HSCH₂SH

Methanedithiol

538

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

539

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

540

NH₂CH₂OH

aminomethanol

541

CH₃CH₂SH

ethanethiol

¹A^'

C_s

542

CH₃CH₂SH

ethanethiol

¹A

C₁

543

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

544

CH₃SCH₃⁺

dimethyl sulfide cation

545

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

546

CuF₂

Copper difluoride

²Π_g

D_∞h

547

CNF

iso cyanogen fluoride

¹Σ

C_∞v

548

BrCN

Cyanogen bromide

¹Σ

C_∞v

549

FBO

Boron monofluoride monoxide

550

BeBr₂

Beryllium bromide

551

CaBr₂

Calcium dibromide

552

BF₂

Boron difluoride radical

²A₁

C_2v

553

FNO

Nitrosyl fluoride

¹A^'

C_s

554

ClNO

Nitrosyl chloride

¹A^'

C_s

555

FNS

Thionitrosyl fluoride

¹A^'

C_s

556

FSN

Thiazyl fluoride

¹A^'

C_s

557

OPCl

Phosphorus oxychloride

558

CF₂

Difluoromethylene

¹A₁

D_∞h

559

CFCl

chlorofluoromethylene

¹A^'

C_s

560

SiF₂

Silicon difluoride

¹A₁

C_2v

561

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

562

GeCl₂

Germanium dichloride

¹A₁

C_2v

563

CBr₂

dibromomethylene

¹A₁

C_2v

564

CBr₂

dibromomethylene

³B₁

C_2v

565

FOO⁺

Fluorine dioxide cation

566

OClO

Chlorine dioxide

²B₁

D_∞h

567

OClO^-

Chlorine dioxide anion

¹A^'

C_s

568

ClSO

Sulfur chloride oxide

²A^"

C_s

569

BrOO

Bromine dioxide

570

OBrO

Bromine dioxide radical

²B₁

C_2v

571

PF₂

Phosphorus difluoride

572

PF₂⁺

Phosphorus difluoride cation

573

FClO

chlorosyl fluoride

¹A^'

C_s

574

ClOF

Chlorine hypofluorite

¹A^'

C_s

575

SF₂

sulfur difluoride

¹A₁

C_2v

576

SeF₂

Selenium difluoride

577

SeCl₂

Selenium Dichloride

578

SBr₂

Sulfur dibromide

579

SeBr₂

Selenium dibromide

580

Br₃^-

tribromide anion

581

SFCl

Sulfur chloride fluoride

582

HCCF

Fluoroacetylene

¹Σ

C_∞v

583

HCCBr

bromoacetylene

¹Σ

C_∞v

584

CHCl₂

dichloromethyl radical

²B₁

C_2v

585

CHCl₂

dichloromethyl radical

²A^'

C_s

586

CHF₂

difluoromethyl radical

²A

C_s

587

CHF₂⁺

difluoromethyl cation

588

CHFCl

Chlorofluoromethyl radical

589

CHFCl⁺

Chlorofluoromethyl cation

590

CHCl₂⁺

dichloromethyl cation

591

CHBr₂

dibromomethyl radical

592

NHF₂

difluoramine

593

NHCl₂

dichloroamine

594

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

595

SiH₂F₂

difluorosilane

596

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

597

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

598

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

599

CH₂Br₂

dibromomethane

¹A₁

C_2v

600

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

601

CH₃MgBr

Methyl Magnesium Bromide

602

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

603

CH₂FOH

fluoromethanol

604

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

605

CHClCH₃

1-chloroethyl radical

²A

C₁

606

C₂H₅Br

Ethyl bromide

¹A^'

C_s

607

C₄

Carbon tetramer

³Σ_g

D_∞h

608

C₄

Carbon tetramer

609

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

610

C₄H₄

Tetrahedrane

611

C₄H₆

1-Methylcyclopropene

¹A

C₁

612

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

613

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

614

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

615

C₂N₂

Cyanogen

¹Σ_g

D_∞h

616

As₄

Arsenic tetramer

¹A₁

T_d

617

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

618

H₂CNCN

cyanamide, methylene

619

HNCCNH

Ethenediimine

620

CH₃N₃

methyl azide

¹A^'

C_s

621

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

622

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

623

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

624

C₂H₅CN

ethyl cyanide

¹A^'

C_s

625

H₂NCHCHNH₂

diaminoethylene

626

H₂NCHCHNH₂

diaminoethylene

627

CH₇N₃

triaminomethane

628

C₄H₈

cyclobutane

¹A₁

D_2d

629

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

630

N(SiH₃)₃

trisilylamine

631

(CH₃)₃NH⁺

protonated trimethyl amine

632

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

633

Li₂O₂

dilithium dioxide

634

Na₂O₂

disodium dioxide

635

K₂O₂

dipotassium dioxide

636

C₃O

Tricarbon monoxide

¹Σ

C_∞v

637

ONNO

NO dimer

¹A_g

trans C2H

638

ONNO

NO dimer

¹A₁

cis C2V

639

ONNO

NO dimer

¹A

C₂

640

S₂N₂

Disulfur dinitride

¹A_G

D_2h

641

CS₃^--

Carbonotrithioate

642

NO₃^-

nitrate anion

¹A₁^'

D_3h

643

SO₃

Sulfur trioxide

¹A₁^'

D_3h

644

SO₃^--

Sulfate dianion

645

S₄

Sulfur tetramer

646

S₄

Sulfur tetramer

647

S₄

Sulfur tetramer

648

HNO₃

Nitric acid

¹A^'

C_s

649

NH₂NO₂

nitramide

¹A^'

C_s

650

C₃H₂O

Propadienal

651

C₃H₂O

Propadienal

652

C₂H₂O₂

Ethanedial

¹A_g

C_2h

653

C₂H₃NO

Nitrosoethylene

654

CH₃NCO

methylisocyante

655

HOCH₂CN

cyanomethanol

656

CH₃NO₂

Methane, nitro-

¹A^'

C_s

657

H₃AlO₃

Aluminum hydroxide

658

CH₂CHCHO

Acrolein

¹A^'

C_s

659

CH₂CHCHO

Acrolein

660

NH₂CONH₂

Urea

¹A₁

C_2v

661

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

662

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

663

CH₂C(OH)NH₂

1-amino vinyl alchohol

664

CH₃C(OH)=NH

Ethaninidic acid

665

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

666

HCONHCH₃

N-methylformamide

¹A^'

CS cis

667

HCONHCH₃

N-methylformamide

¹A^'

CS trans

668

CH₃CSNH₂

Ethanethioamide

669

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

670

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

671

C₃H₅OH

Cyclopropanol

¹A

C₁

672

C₃H₆O

Acetone enol

¹A^'

C_s

673

C₃H₆O

Oxetane

¹A₁

C_2v

674

C₃H₆O

Oxetane

¹A^'

C_s

675

CH₃CH₂CHO

Propanal

¹A^'

C_s

676

CH₃COCH₃

Acetone

³A^"

C_s

677

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

678

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

679

CH₃COHCH₃⁺

acetone, protonated

680

C₃H₇OH

1-Propanol

681

C₃H₇SH

1-Propanethiol

¹A^'

C_s

682

Li₂F₂

Lithium fluoride dimer

683

FNO₂

Nitryl fluoride

¹A₁

C_2v

684

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

685

ClONO

chlorine nitrite

¹A^'

CS cis

686

CF₂O

Carbonic difluoride

¹A₁

C_2v

687

CF₂O⁺

Carbonic difluoride cation

688

BF₃⁺

boron trifluoride cation

689

BClF₂

Chlorodifluoroborane

690

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

691

BCl₃⁺

Boron Trichloride cation

692

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

693

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

694

CF₂Cl

difluorochloromethyl radical

695

SiF₃

Silicon trifluoride radical

²A₁

C_3v

696

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

697

CFCl₂

dichlorofluoromethyl radical

698

CBr₃

tribromomethyl radical

699

ClO₂F

Chloryl fluoride

¹A^'

C_s

700

ClOOCl

Dichlorine dioxide

¹A

C₂

701

SSCl₂

Thiothionyl chloride

702

NF₃

Nitrogen trifluoride

¹A₁

C_3v

703

NCl₃

nitrogen trichloride

¹A₁

C_3v

704

AsCl₃

Arsenous trichloride

¹A₁

C_3v

705

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

706

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

707

ClF₃

Chlorine trifluoride

¹A₁

C_2v

708

HClO₃

Chloric Acid

¹A^'

C_s

709

HClO₃

Chloric Acid

¹A

C₁

710

CHF₃

Methane, trifluoro-

¹A₁

C_3v

711

SiHF₃

trifluorosilane

712

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

713

CHFClBr

fluorochlorobromomethane

¹A

C₁

714

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

715

CHBr₂F

dibromofluoromethane

716

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

717

AsF₃H⁺

Arsenic trifluoride, protonated

718

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

719

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

720

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

721

C₂H₂Br₂

1,1-dibromoethene

722

CHBrCHBr

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

723

CHBrCHBr

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

724

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

725

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

726

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

727

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

728

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

729

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

730

CH₂BrCH₂Cl

1-bromo-2-chloroethane

731

CH₂BrCH₂Cl

1-bromo-2-chloroethane

732

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

733

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

734

CH₂CHCH₂F

Allyl Fluoride

735

CH₂CHCH₂F

Allyl Fluoride

736

CH₃CHCHF

trans-1-Fluoro-1-propene

737

CH₂FCH₂OH

2-fluoroethanol

738

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

739

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

740

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

741

CH₂FCH₂CH₃

1-Fluoropropane

742

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

743

B₅H₉

pentaborane9

744

C₅H₄

pentatetraene

745

C₅H₆

Propellane

¹A₁

D_3h

746

C₅H₈

Bicyclo[1.1.1]pentane

747

CH₃CCCH₂CH₃

2-Pentyne

748

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

749

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

750

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

751

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

752

C₄H₅N

Pyrrole

¹A₁

C_2v

753

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

754

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

755

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

756

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

757

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

758

B₂O₃

diboron trioxide

759

B₂O₃

diboron trioxide

760

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

761

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

762

CHOOCHO

diformyl ether

763

C₃H₃NO

Isoxazole

¹A^'

C_s

764

C₃H₃NS

Thiazole

765

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

766

C₄H₄Se

selenophene

767

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

768

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

769

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

770

CH₂CHSCHCH₂

Divinyl sulfide

771

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

772

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

773

C₄H₈O

Furan, tetrahydro-

¹A

C₂

774

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

775

C₄H₁₀O

Methyl propyl ether

¹A

C₁

776

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

777

C₄H₉SH

1-Butanethiol

778

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

779

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

780

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

781

GeF₄

Germanium tetrafluoride

¹A₁

T_d

782

CBrCl₂F

bromodichlorofluoromethane

783

CBr₂ClF

dibromochlorofluoromethane

784

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

785

CFBr₃

fluorotribromomethane

¹A₁

C_3v

786

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

787

CBr₄

Carbon tetrabromide

¹A₁

T_d

788

SiBr₄

Silicon tetrabromide

¹A₁

T_d

789

GeBr₄

Germanium tetrabromide

790

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

791

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

792

SeF₄

Selenium tetrafluoride

793

SCl₄

Sulfur tetrachloride

794

CH₂ClCCCl

1,3-dichloropropyne

795

CHClCCHCl

1,3-dichloroallene

796

CHCl₂CCH

3,3-dichloropropyne

797

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

798

CHCl₂CHO

dichloroacetaldehyde

799

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

800

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

801

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

802

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

803

CH₂FCH₂CH₂F

1,3-difluoropropane

804

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

805

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

806

C₂H₂N₂O

Furazan

807

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

808

C₆H₆

Prismane

809

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

810

C₆H₆

Benzene

¹A_1g

D_6h

811

C₆H₆

Benzvalene

¹A₁

C_2v

812

C₆H₆

Dewar Benzene

813

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

814

C₆H₆⁺

Benzene cation

815

C₆H₆⁺

Benzene cation

²B_1g

D_2h

816

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

817

C₆H₁₀

3-Hexyne

¹A₁

C_2v

818

C₆H₁₀

3-Hexyne

¹A

C₂

819

N₃P₃

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

820

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

821

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

822

Li₂CO₃

Lithium Carbonate

¹A₁

C_2v

823

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

824

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

825

C₃H₂O₃

vinylene carbonate

826

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

827

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

828

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

829

C₅H₆O

2H-Pyran

830

C₅H₆O

Pentadienal

831

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

832

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

833

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

834

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

835

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

836

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

837

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

838

C₄F₂

difluorobutadiyne

839

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

840

C₂ClF₃

Ethene, chlorotrifluoro-

841

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

842

CFClCClF

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

¹A_G

C_2h

843

CFClCFCl

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

¹A₁

C_2v

844

C₂Br₄

tetrabromoethene

845

SiF₅^-

silicon pentafluoride anion

846

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

847

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

848

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

849

CHFClCHClF

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

¹A_G

C_i

850

CHFClCHFCl

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

¹A

C₂

851

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

852

CHCl₂CHCl₂

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

853

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

854

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

855

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

856

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

857

C₄H₈O₂

Butanoic acid

¹A

C₁

858

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

859

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

860

C₇H₈

Quadricyclane

861

CH(CN)₃

tricyanomethane

862

HN=C=C(CN)₂

Dicyanoketenimine

863

C₅H₄O₂

furfural

¹A^'

OCCO cis

864

C₅H₄O₂

furfural

¹A^'

OCCO trans

865

C₇H₁₀

Norbornene

866

C₆H₁₂O

Oxepane

867

F₂CCCF₂

tetrafluoroallene

868

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

869

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

870

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

871

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

872

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

873

C₈H₁₆

cyclooctane

874

S₄N₄

Tetrasulfur tetranitride

875

C₆H₅CHO

benzaldehyde

¹A^'

C_s

876

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

877

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

878

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

879

C₆H₄Cl₂

1,4-dichlorobenzene

880

C₆H₅NO

nitrosobenzene

¹A^'

C_s

881

C₉H₂₀

Nonane

¹A₁

C_2v

882

C₃F₆

hexafluoropropene

883

C₈H₁₈O

1-Octanol

884

C₁₀H₈

naphthalene

¹A_g

D_2h

885

C₁₀H₁₀

bullvalene

886

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

887

C₁₂H₈

biphenylene

¹A_g

D_2h

888

C₁₂H₁₀

biphenyl

¹A

D₂

889

S₂F₁₀

disulphur decafluoride

890

C₁₃H₁₀

Fluorene

891

C₁₄H₁₄

Bibenzyl

¹A

C₂

892

C₆H₅COC₆H₅

benzophenone

¹A

C₂

893

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li	Lithium atom	li
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH	Lithium Hydride	lih
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH	beryllium monohydride	beh
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	TiH	Titanium monohydride	tih
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	Sc	Scandium atom	sc
54	Sc⁺	Scandium cation	sc+
55	BH^-	boron monohydride anion	bh-
56	BH⁺	boron monohydride cation	bh+
57	AlH	aluminum monohydride	alh
58	AlH^-	aluminum monohydride anion	alh-
59	AlH⁺	aluminum monohydride cation	alh+
60	ScH	Scandium monohydride	sch
61	BH₂	boron dihydride	bh2
62	BH₂^-	boron dihydride anion	bh2-
63	BH₂⁺	Boron dihydride cation	bh2+
64	AlH₂	aluminum dihydride	alh2
65	AlH₂^-	aluminum dihydride anion	alh2-
66	AlH₂⁺	aluminum dihydride cation	alh2+
67	BH₃	boron trihydride	bh3
68	BH₃^-	boron trihydride anion	bh3-
69	AlH₃⁺	aluminum trihydride cation	alh3+
70	GaH₃	Gallium trihydride	gah3
71	AlH₄^-	Aluminum tetrahydride anion	alh4-
72	C^-	Carbon atom anion	c-
73	C⁺	Carbon atom cation	c+
74	Si	Silicon atom	si
75	Si⁺	Silicon atom cation	si+
76	Ti	Titanium atom	ti
77	Ti^-	Titanium atom anion	ti-
78	Ti⁺	Titanium atom cation	ti+
79	Sn	Tin atom	sn
80	Sn⁺	Tin cation	sn+
81	CH^-	methylidyne anion	ch-
82	CH⁺	Methylidyne cation	ch+
83	SiH^-	silicon monohydride anion	sih-
84	SiH₂	silicon dihydride	sih2
85	SiH₂^-	silicon dihydride anion	sih2-
86	SiH₂⁺	silicon dihydride cation	sih2+
87	GeH₂^-	germylene anion	geh2-
88	CH₃^-	methyl anion	ch3-
89	CH₃⁺	methyl cation	ch3+
90	SiH₃^-	Silyl anion	sih3-
91	CD₄	methane-d4	cd4
92	CH₂D₂	methane-d2	ch2d2
93	CH₃D	methane-d	ch3d
94	CH₄⁺	Methane cation	ch4+
95	CHD₃	methane-d3	chd3
96	SnH₄	Stannane	snh4
97	N^-	Nitrogen atom anion	n-
98	N⁺	Nitrogen atom cation	n+
99	P^-	Phosphorus atom anion	p-
100	P⁺	Phosphorus atom cation	p+
101	V	Vanadium atom	v
102	Sb	Antimony atom	sb
103	NH	Imidogen	nh
104	NH^-	Imidogen anion	nh-
105	NH⁺	imidogen cation	nh+
106	PH^-	phosphorus monohydride anion	ph-
107	PH⁺	phosphorus monohydride cation	ph+
108	AsH⁺	Arsenic monohydride cation	ash+
109	SbH	Antimony monohydride	sbh
110	ND₂	Amidogen-d2	nd2
111	NH₂^-	amino anion	nh2-
112	PH₂	Phosphino radical	ph2
113	PH₂^-	Phosphino anion	ph2-
114	PH₂⁺	Phosphino cation	ph2+
115	AsH₂	Arsenic dihydride	ash2
116	AsH₂⁺	Arsenic dihydride cation	ash2+
117	ND₃	Ammonia-d3	nd3
118	NH₃⁺	ammonia cation	nh3+
119	SbH₃	Stibine	sbh3
120	O^-	Oxygen atom anion	o-
121	O⁺	Oxygen atom cation	o+
122	Cr	Chromium atom	cr
123	Te	Tellurium atom	te
124	Te⁺	Tellurium atom cation	te+
125	DO	Hydroxyl-d	od
126	DS	Mercapto-d	ds
127	HS	Mercapto radical	hs
128	TeH	Telluryl radical	teh
129	D₂O	Deuterium oxide	d2o
130	D₂S	Hydrogen sulfide-d2	d2s
131	H₂S^-	Hydrogen sulfide anion	h2s-
132	H₂Te	Hydrogen Telluride	h2te
133	Mn	Manganese atom	mn
134	I	Iodine atom	iodine
135	I^-	Iodine atom anion	iodine-
136	I⁺	Iodine atom cation	iodine+
137	DF	Hydrofluoric acid-d	df
138	DCl	Hydrochloric acid-d	dcl
139	HI	Hydrogen iodide	hi
140	HI⁺	Hydrogen iodide cation	hi+
141	H₂F⁺	dihydrogen fluoride cation	h2f+
142	H₂I⁺	Iodonium	h2i+
143	Ne^-	Neon atom anion	ne-
144	Ne⁺	Neon atom cation	ne+
145	Ar	Argon atom	ar
146	Ar^-	Argon atom anion	ar-
147	Ar⁺	Argon atom cation	ar+
148	Fe	Iron atom	fe
149	Xe	Xenon atom	xe
150	NeH	neon hydrogen	neh
151	NeH⁺	neon hydrogen cation	neh+
152	XeH⁺	Xenon, protonated	xeh+
153	Co	Cobalt atom	cobalt
154	Li₂	Lithium diatomic	li2
155	Li₂^-	lithium diatomic anion	li2-
156	Li₂⁺	lithium diatomic cation	li2+
157	NaLi^-	lithium sodium anion	lina-
158	NaLi⁺	lithium sodium cation	lina+
159	LiK	Lithium Potassium	lik
160	NaK	Sodium Potassium	nak
161	K₂	Potassium diatomic	k2
162	Cu₂	Copper diatomic	cu2
163	LiBe	Lithium Beryllium	libe
164	LiMg	Lithium magnesium	limg
165	NaBe	Sodium Beryllium	nabe
166	NaMg	Sodium Magnesium	namg
167	Be₂	Beryllium diatomic	be2
168	Be₂^-	Beryllium diatomic anion	be2-
169	Be₂⁺	Beryllium diatomic cation	be2+
170	Mg₂	Magnesium diatomic	mg2
171	Mg₂^-	magnesium diatomic anion	mg2-
172	Mg₂⁺	magnesium diatomic cation	mg2+
173	Ca₂	Calcium diatomic	ca2
174	LiB	Lithium boride	lib
175	BeB	Beryllium monoboride	beb
176	B₂	Boron diatomic	b2
177	B₂^-	Boron diatomic anion	b2-
178	Al₂	Aluminum diatomic	al2
179	Al₂^-	aluminum diatomic anion	al2-
180	Al₂⁺	aluminum diatomic cation	al2+
181	Ga₂	Gallium diatomic	ga2
182	LiBH₄	Lithium borohydride	libh4
183	Al₂H₆	dialane	al2h6
184	Ga₂H₆	digallane	ga2h6
185	LiC	Lithium Carbide	lic
186	BeC	Beryllium Carbide	bec
187	BC	boron monocarbide	bc
188	BC^-	boron monocarbide anion	bc-
189	BC⁺	boron monocarbide cation	bc+
190	AlC	Aluminum carbide	alc
191	C₂	Carbon diatomic	c2
192	C₂^-	carbon diatomic anion	c2-
193	C₂⁺	carbon diatomic cation	c2+
194	SiC	silicon monocarbide	sic
195	SiC^-	silicon monocarbide anion	sic-
196	SiC⁺	silicon monocarbide cation	sic+
197	Si₂	Silicon diatomic	si2
198	Si₂^-	silcon diatomic anion	si2-
199	Si₂⁺	silcon diatomic cation	si2+
200	Ge₂	Germanium diatomic	ge2
201	C₂H⁺	Ethynyl cation	c2h+
202	ZnCH₂	Zinc methylene	znch2
203	CCH₂	vinylidene	vinylidene
204	CuCH₃	monomethyl copper	cuch3
205	ZnCH₃	Zinc monomethyl	znch3
206	C₂H₄^-	Ethylene anion	c2h4-
207	CH₃CH	methylmethylene	ch3ch
208	CH₂SiH₂	silaethylene	ch2sih2
209	C₂H₅^-	Ethyl anion	c2h5-
210	C₂H₅⁺	Ethyl cation	c2h5+
211	CH₃SiH₃	methyl silane	ch3sih3
212	GeH₃CH₃	methyl germane	geh3ch3
213	C₂H₇⁺	Ethane, protonated	c2h7+
214	LiN⁺	Lithium Nitride cation	lin+
215	BeN	Beryllium mononitride	ben
216	BeN^-	Beryllium mononitride anion	ben-
217	BeN⁺	Beryllium mononitride cation	ben+
218	BN^-	boron nitride anion	bn-
219	AlN^-	aluminum mononitride anion	aln-
220	AlN⁺	aluminum mononitride cation	aln+
221	AlP	Aluminum monophosphide	alp
222	GaN	Gallium mononitride	gan
223	BN	boron nitride	bn
224	BN⁺	boron nitride cation	bn+
225	AlN	Aluminum nitride	aln
226	CN^-	cyanide anion	cn-
227	CN⁺	Cyano cation	cn+
228	CP	Carbon monophosphide	cp
229	CP^-	carbon monophosphide anion	cp-
230	CP⁺	carbon monophosphide cation	cp+
231	SiN	Silicon nitride	sin
232	SiN^-	silicon mononitride anion	sin-
233	SiN⁺	silicon mononitride cation	sin+
234	SiP^-	Silicon monophosphide anion	sip-
235	SiP⁺	Silicon monophosphide cation	sip+
236	TiN	Titanium mononitride	tin
237	N₂⁺	diatomic nitrogen cation	n2+
238	PN^-	phosphorus nitride anion	pn-
239	PN⁺	phosphorus nitride cation	pn+
240	P₂	Phosphorus diatomic	p2
241	P₂^-	phosphorus diatomic anion	p2-
242	P₂⁺	phosphorus diatomic cation	p2+
243	AsN	Arsenic mononitride	asn
244	AsP	Arsenic monophosphide	asp
245	SbN	Antimony nitride	sbn
246	As₂	Arsenic diatomic	as2
247	HNB	hydrogen nitrogen boron	hnb
248	HNC	hydrogen isocyanide	hnc
249	HCN^-	Hydrogen cyanide anion	hcn-
250	HCP	Phosphaethyne	hcp
251	NNH	Dinitrogen monohydride	nnh
252	HPO	Hydrogen phosphorus oxide	hpo
253	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
254	CNH₂	Aminomethylidyne radical	cnh2
255	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
256	H₂CN	Dihydrogen cyanide radical	h2cn
257	H₂CN⁺	hydrocyanonium cation	h2cn+
258	HCNH	methyleneazane	hcnh
259	HCNH⁺	N-protonated HCN	hcnh+
260	N₂H₂	(E)-diazene	n2h2
261	N₂H₂	(Z)-Diazene	n2h2z
262	CH₂PH	Phosphaethene	ch3p
263	N₂H₄⁺	hydrazine cation	n2h4+
264	P₂H₄	Diphosphine	p2h4
265	CH₃NH₂⁺	methyl amine cation	ch3nh2+
266	CH₃PH₂	Methyl phosphine	ch3ph2
267	CH₃NH₃⁺	protonated methylamine	ch3nh3+
268	NH₃NH₃	Ammonia Dimer	nh3nh3
269	LiO	lithium oxide	lio
270	LiO^-	lithium oxide anion	lio-
271	LiO⁺	lithium oxide cation	lio+
272	LiS	Lithium monosulfide	lis
273	LiS⁺	Lithium sulfide cation	lis+
274	NaO	sodium monoxide	nao
275	NaO^-	sodium oxide anion	nao-
276	NaO⁺	sodium oxide cation	nao+
277	KO	Potassium monoxide	ko
278	KO⁺	Potassium monoxide cation	ko+
279	NaS	Sodium sulfide	nas
280	CuO	Copper Monoxide	cuo
281	BeO	beryllium oxide	beo
282	BeO^-	Beryllium monoxide anion	beo-
283	BeO⁺	Beryllium monoxide cation	beo+
284	BeS	beryllium sulfide	bes
285	MgO	magnesium oxide	mgo
286	MgO^-	magnesium oxide anion	mgo-
287	MgO⁺	magnesium oxide cation	mgo+
288	MgS	magnesium sulfide	mgs
289	MgS^-	magnesium sulfide anion	mgs-
290	ZnO	zinc monoxide	zno
291	ZnS	Zinc sulfide	zns
292	BeS^-	Beryllium monosulfide anion	bes-
293	BeS⁺	Beryllium monosulfide cation	bes+
294	BO^-	boron monoxide anion	bo-
295	AlO	Aluminum monoxide	alo
296	AlO^-	Aluminum monoxide anion	alo-
297	AlO⁺	aluminum monoxide cation	alo+
298	BS	boron sulfide	bs
299	BS^-	boron monosulfide anion	bs-
300	BS⁺	boron monosulfide cation	bs+
301	AlS	Aluminum sulfide	als
302	AlS^-	aluminum monosulfide anion	als-
303	AlS⁺	aluminum monosulfide cation	als+
304	ScO	Scandium monoxide	sco
305	BO⁺	boron monoxide cation	bo+
306	CS	carbon monosulfide	cs
307	CS^-	carbon monosulfide anion	cs-
308	CS⁺	carbon monosulfide cation	cs+
309	SiO^-	silicon monoxide anion	sio-
310	SiO⁺	silicon monoxide cation	sio+
311	SiS^-	silicon monosulfide anion	sis-
312	SiS⁺	silicon monosulfide cation	sis+
313	TiO	Titanium monoxide	tio
314	CSe^-	Carbon monoselenide anion	cse-
315	CSe⁺	Carbon monoselenide cation	cse+
316	NS^-	nitrogen sulfide anion	ns-
317	NS⁺	nitrogen sulfide cation	ns+
318	PO^-	phosphorus monoxide anion	po-
319	PO⁺	phosphorus monoxide cation	po+
320	PS^-	phosphorus monosulfide anion	ps-
321	PS⁺	phosphorus monosulfide cation	ps+
322	VO	Vanadium monoxide	vo
323	AsO	Arsenic monoxide	aso
324	O₂⁺	diatomic oxygen cation	o2+
325	SO^-	sulfur monoxide anion	so-
326	S₂^-	sulfur diatomic anion	s2-
327	S₂⁺	sulfur diatomic cation	s2+
328	SeO^-	selenium monoxide anion	seo-
329	SeO⁺	selenium monoxide cation	seo+
330	SeS	Selenium monosulfide	ses
331	SeS^-	selenium monosulfide anion	ses-
332	SeS⁺	selenium monosulfide cation	ses+
333	TeO	Tellurium monoxide	teo
334	Se₂^-	selenium diatomic anion	se2-
335	Se₂⁺	selenium diatomic cation	se2+
336	Te₂	Tellurium diatomic	te2
337	NaOH	sodium hydroxide	naoh
338	MgOH	magnesium hydroxide	mgoh
339	CaOH	Calcium monohydroxide	caoh
340	HCS	Thioformyl radical	hcs
341	HCS^-	Thioformyl anion	hcs-
342	HCS⁺	Thioformyl cation	hcs+
343	HNO^-	Nitrosyl hydride anion	hno-
344	HNS	Sulfur imide	hns
345	HNS^-	Sulfur imide anion	hns-
346	HO₂	Hydroperoxy radical	ho2
347	HO₂^-	Hydroperoxy anion	ho2-
348	HS₂	Thiosulfeno radical	hs2
349	HOCH	hydroxycarbene	hoch
350	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
351	CH₂OH	Hydroxymethyl radical	ch2oh
352	CH₃O	Methoxy radical	ch3o
353	CH₃S	thiomethoxy	ch3s
354	NH₃O	Ammonia Oxide	nh3o
355	H₂POH	Phosphinous acid	h2poh
356	H₃PO	Phosphine oxide	h3po
357	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
358	CH₃OH^-	Methyl alcohol anion	ch3oh-
359	CH₃SeH	Methane selenol	ch3seh
360	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
361	H₂ONH₃	Water Ammonia Dimer	h2onh3
362	LiCl^-	lithium chloride anion	licl-
363	NaF	sodium fluoride	naf
364	NaF^-	sodium fluoride anion	naf-
365	KF	Potassium Fluoride	kf
366	NaCl	Sodium Chloride	nacl
367	NaCl^-	sodium chloride anion	nacl-
368	NaCl⁺	sodium chloride cation	nacl+
369	KCl	Potassium Chloride	kcl
370	CuF	Copper monofluoride	cuf
371	LiBr^-	lithium bromide anion	libr-
372	LiBr⁺	lithium bromide cation	libr+
373	CuCl	Copper monochloride	cucl
374	NaBr	Sodium Bromide	nabr
375	NaBr^-	sodium bromide anion	nabr-
376	NaBr⁺	sodium bromide cation	nabr+
377	KBr	Potassium Bromide	kbr
378	LiI	Lithium Iodide	lii
379	NaI	Sodium Iodide	nai
380	KI	Potassium Iodide	ki
381	LiF^-	lithium fluoride anion	lif-
382	BeF	Beryllium monofluoride	bef
383	BeF^-	Beryllium monofluoride anion	bef-
384	BeF⁺	Beryllium monofluoride cation	bef+
385	BeCl	beryllium monochloride	becl
386	MgF	Magnesium monofluoride	mgf
387	MgF^-	magnesium fluoride anion	mgf-
388	MgF⁺	magnesium fluoride cation	mgf+
389	CaF	Calcium monofluoride	caf
390	MgCl	magnesium monochloride	mgcl
391	MgCl^-	magnesium monochloride anion	mgcl-
392	MgCl⁺	magnesium monochloride cation	mgcl+
393	CaCl	calcium monochloride	cacl
394	ZnF^-	Zinc monofluoride anion	znf-
395	ZnF⁺	Zinc monofluoride cation	znf+
396	ZnCl	Zinc monochloride	zncl
397	BeCl^-	beryllium monochloride anion	becl-
398	BeCl⁺	beryllium monochloride cation	becl+
399	BF^-	Boron monofluoride anion	bf-
400	BF⁺	Boron monofluoride cation	bf+
401	AlF^-	Aluminum monofluoride anion	alf-
402	AlF⁺	Aluminum monofluoride cation	alf+
403	BCl	boron monochloride	bcl
404	BCl^-	boron monochloride anion	bcl-
405	BCl⁺	boron monochloride cation	bcl+
406	AlCl	Aluminum monochloride	alcl
407	AlCl^-	aluminum monochloride anion	alcl-
408	AlCl⁺	aluminum monochloride cation	alcl+
409	ScF	Scandium monofluoride	scf
410	BBr	Boron monobromide	bbr
411	AlI	Aluminum monoiodide	ali
412	CF^-	carbon monofluoride anion	cf-
413	CF⁺	carbon monofluoride cation	cf+
414	CCl	carbon monochloride	ccl
415	CCl^-	carbon monochloride anion	ccl-
416	CCl⁺	carbon monochloride cation	ccl+
417	SiF^-	silicon monofluoride anion	sif-
418	SiCl^-	silicon monochloride anion	sicl-
419	SiCl⁺	silicon monochloride cation	sicl+
420	NF	nitrogen fluoride	nf
421	NF^-	nitrogen monofluorine anion	nf-
422	NF⁺	nitrogen monofluoirde cation	nf+
423	NCl^-	nitrogen monochloride anion	ncl-
424	NCl⁺	nitrogen monochloride cation	ncl+
425	PF	phosphorus monofluoride	pf
426	PF^-	phosphorus monofluoride anion	pf-
427	PF⁺	phosphorus monofluoride cation	pf+
428	PCl	phosphorus chloride	pcl
429	PCl^-	phosphorus monochloride anion	pcl-
430	PCl⁺	phosphorus monochloride cation	pcl+
431	AsF	Arsenic monofluoride	asf
432	NBr	nitrogen monobromide	nbr
433	SbF	Antimony monofluoride	sbf
434	SbCl	Antimony monochloride	sbcl
435	FO^-	flourine oxide anion	fo-
436	FO⁺	fluorine monoxide cation	fo+
437	ClO^-	chlorine monoxide anion	clo-
438	SF^-	sulfur monofluoride anion	sf-
439	SCl^-	sulfur monochloride anion	scl-
440	BrO^-	Bromine monoxide anion	bro-
441	SeF	Selenium monofluoride	sef
442	IO	Iodine monoxide	io
443	ClF^-	clorine monofluoride anion	clf-
444	Cl₂	Chlorine diatomic	cl2
445	Cl₂^-	chlorine diatomic anion	cl2-
446	BrF^-	bromine fluoride anion	brf-
447	BrF⁺	bromine fluoride cation	brf+
448	BrCl^-	bromine chloride anion	brcl-
449	BrCl⁺	bromine chloride cation	brcl+
450	IF	Iodine monofluoride	if
451	ICl	Iodine monochloride	icl
452	IBr	Iodine monobromide	ibr
453	I₂	Iodine diatomic	i2
454	I₂⁺	Iodine diatomic cation	i2+
455	HCCl	Chloromethylene	hccl
456	CHBr	bromomethylene	chbr
457	DOCl	Hypochlorous acid-d	docl
458	HOBr	Hypobromous acid	hobr
459	HOBr⁺	Hypobromous acid cation	hobr+
460	HOI	Hypoiodous acid	hoi
461	FHF	Hydrogen difluoride	fhf
462	FHF^-	Hydrogen difluoride anion	fhf-
463	NH₂F	monofluoroamine	nh2f
464	H₂F₂	Hydrogen fluoride dimer	h2f2
465	CD₃F	methylfluoride-d3	cd3f
466	CD₃Cl	methyl chloride d3	cd3cl
467	CH₃I	methyl iodide	ch3i
468	SiH₃I	Silyl Iodide	sih3i
469	Ne₂	Neon diatomic	ne2
470	Ne₂⁺	Neon diatomic cation	ne2+
471	Li₃	Lithium trimer	li3
472	Li₃⁺	Lithium trimer cation	li3+
473	C₃⁺	carbon trimer cation	c3+
474	C₃H₃	cyclopropenyl radical	cpr
475	C₃H₃	Propargyl radical	propargyl
476	C₃H₃^-	Propargyl anion	c3h3-
477	C₃H₃⁺	cyclopropenyl cation	cpr+
478	C₃H₃⁺	Propargyl cation	c3h3+
479	C₃H₅	Allyl radical	allyl
480	C₃H₅⁺	Allyl cation	allyl+
481	CH₃CHCH	1-propenyl radical	ch3chch
482	Zn(CH₃)₂	dimethyl zinc	dmz
483	SiH₂(CH₃)₂	dimethylsilane	dms
484	NaCN	Sodium Cyanide	nacn
485	CuCN	Copper cyanide	cucn
486	CN₂	3H-Diazirin-3-ylidene	cn2
487	NCN	Cyanoimidogen	ncn
488	N₃^-	azide anion	n3-
489	HCCN	cyanomethylene	hccn
490	CH₂N₂	diazirine	ch2n2
491	CH₂NN	diazomethane	ch2nn
492	NH₂CN	cyanamide	cyanamide
493	CH₃CN⁺	Acetonitrile cation	ch3cn+
494	CH₃NC	methyl isocyanide	ch3nc
495	CH₂CHNH	vinylazine	ch2chnh
496	CH₃CHN	methylmethaniminyl radical	ch3chn
497	NHCHNH₂	aminomethanimine	cn2h4
498	C₂H₅N	Aziridine	c2h5n
499	CH₂CHNH₂	aminoethene	aminoethene
500	CH₂NCH₃	N-methylmethanimine	nmm

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

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+

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+

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

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+

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-

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

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

100

P⁺

Phosphorus atom cation

101

Vanadium atom

102

Antimony atom

103

Imidogen

104

NH^-

Imidogen anion

nh-

105

NH⁺

imidogen cation

nh+

106

PH^-

phosphorus monohydride anion

ph-

107

PH⁺

phosphorus monohydride cation

ph+

108

AsH⁺

Arsenic monohydride cation

ash+

109

SbH

Antimony monohydride

sbh

110

ND₂

Amidogen-d2

nd2

111

NH₂^-

amino anion

nh2-

112

PH₂

Phosphino radical

ph2

113

PH₂^-

Phosphino anion

ph2-

114

PH₂⁺

Phosphino cation

ph2+

115

AsH₂

Arsenic dihydride

ash2

116

AsH₂⁺

Arsenic dihydride cation

ash2+

117

ND₃

Ammonia-d3

nd3

118

NH₃⁺

ammonia cation

nh3+

119

SbH₃

Stibine

sbh3

120

O^-

Oxygen atom anion

121

O⁺

Oxygen atom cation

122

Chromium atom

123

Tellurium atom

124

Te⁺

Tellurium atom cation

te+

125

Hydroxyl-d

126

Mercapto-d

127

Mercapto radical

128

TeH

Telluryl radical

teh

129

D₂O

Deuterium oxide

d2o

130

D₂S

Hydrogen sulfide-d2

d2s

131

H₂S^-

Hydrogen sulfide anion

h2s-

132

H₂Te

Hydrogen Telluride

h2te

133

Manganese atom

134

Iodine atom

iodine

135

I^-

Iodine atom anion

iodine-

136

I⁺

Iodine atom cation

iodine+

137

Hydrofluoric acid-d

138

DCl

Hydrochloric acid-d

dcl

139

Hydrogen iodide

140

HI⁺

Hydrogen iodide cation

hi+

141

H₂F⁺

dihydrogen fluoride cation

h2f+

142

H₂I⁺

Iodonium

h2i+

143

Ne^-

Neon atom anion

ne-

144

Ne⁺

Neon atom cation

ne+

145

Argon atom

146

Ar^-

Argon atom anion

ar-

147

Ar⁺

Argon atom cation

ar+

148

Iron atom

149

Xenon atom

150

NeH

neon hydrogen

neh

151

NeH⁺

neon hydrogen cation

neh+

152

XeH⁺

Xenon, protonated

xeh+

153

Cobalt atom

cobalt

154

Li₂

Lithium diatomic

li2

155

Li₂^-

lithium diatomic anion

li2-

156

Li₂⁺

lithium diatomic cation

li2+

157

NaLi^-

lithium sodium anion

lina-

158

NaLi⁺

lithium sodium cation

lina+

159

LiK

Lithium Potassium

lik

160

NaK

Sodium Potassium

nak

161

K₂

Potassium diatomic

162

Cu₂

Copper diatomic

cu2

163

LiBe

Lithium Beryllium

libe

164

LiMg

Lithium magnesium

limg

165

NaBe

Sodium Beryllium

nabe

166

NaMg

Sodium Magnesium

namg

167

Be₂

Beryllium diatomic

be2

168

Be₂^-

Beryllium diatomic anion

be2-

169

Be₂⁺

Beryllium diatomic cation

be2+

170

Mg₂

Magnesium diatomic

mg2

171

Mg₂^-

magnesium diatomic anion

mg2-

172

Mg₂⁺

magnesium diatomic cation

mg2+

173

Ca₂

Calcium diatomic

ca2

174

LiB

Lithium boride

lib

175

BeB

Beryllium monoboride

beb

176

B₂

Boron diatomic

177

B₂^-

Boron diatomic anion

b2-

178

Al₂

Aluminum diatomic

al2

179

Al₂^-

aluminum diatomic anion

al2-

180

Al₂⁺

aluminum diatomic cation

al2+

181

Ga₂

Gallium diatomic

ga2

182

LiBH₄

Lithium borohydride

libh4

183

Al₂H₆

dialane

al2h6

184

Ga₂H₆

digallane

ga2h6

185

LiC

Lithium Carbide

lic

186

BeC

Beryllium Carbide

bec

187

boron monocarbide

188

BC^-

boron monocarbide anion

bc-

189

BC⁺

boron monocarbide cation

bc+

190

AlC

Aluminum carbide

alc

191

C₂

Carbon diatomic

192

C₂^-

carbon diatomic anion

c2-

193

C₂⁺

carbon diatomic cation

c2+

194

SiC

silicon monocarbide

sic

195

SiC^-

silicon monocarbide anion

sic-

196

SiC⁺

silicon monocarbide cation

sic+

197

Si₂

Silicon diatomic

si2

198

Si₂^-

silcon diatomic anion

si2-

199

Si₂⁺

silcon diatomic cation

si2+

200

Ge₂

Germanium diatomic

ge2

201

C₂H⁺

Ethynyl cation

c2h+

202

ZnCH₂

Zinc methylene

znch2

203

CCH₂

vinylidene

204

CuCH₃

monomethyl copper

cuch3

205

ZnCH₃

Zinc monomethyl

znch3

206

C₂H₄^-

Ethylene anion

c2h4-

207

CH₃CH

methylmethylene

ch3ch

208

CH₂SiH₂

silaethylene

ch2sih2

209

C₂H₅^-

Ethyl anion

c2h5-

210

C₂H₅⁺

Ethyl cation

c2h5+

211

CH₃SiH₃

methyl silane

ch3sih3

212

GeH₃CH₃

methyl germane

geh3ch3

213

C₂H₇⁺

Ethane, protonated

c2h7+

214

LiN⁺

Lithium Nitride cation

lin+

215

BeN

Beryllium mononitride

ben

216

BeN^-

Beryllium mononitride anion

ben-

217

BeN⁺

Beryllium mononitride cation

ben+

218

BN^-

boron nitride anion

bn-

219

AlN^-

aluminum mononitride anion

aln-

220

AlN⁺

aluminum mononitride cation

aln+

221

AlP

Aluminum monophosphide

alp

222

GaN

Gallium mononitride

gan

223

boron nitride

224

BN⁺

boron nitride cation

bn+

225

AlN

Aluminum nitride

aln

226

CN^-

cyanide anion

cn-

227

CN⁺

Cyano cation

cn+

228

Carbon monophosphide

229

CP^-

carbon monophosphide anion

cp-

230

CP⁺

carbon monophosphide cation

cp+

231

SiN

Silicon nitride

sin

232

SiN^-

silicon mononitride anion

sin-

233

SiN⁺

silicon mononitride cation

sin+

234

SiP^-

Silicon monophosphide anion

sip-

235

SiP⁺

Silicon monophosphide cation

sip+

236

TiN

Titanium mononitride

tin

237

N₂⁺

diatomic nitrogen cation

n2+

238

PN^-

phosphorus nitride anion

pn-

239

PN⁺

phosphorus nitride cation

pn+

240

P₂

Phosphorus diatomic

241

P₂^-

phosphorus diatomic anion

p2-

242

P₂⁺

phosphorus diatomic cation

p2+

243

AsN

Arsenic mononitride

asn

244

AsP

Arsenic monophosphide

asp

245

SbN

Antimony nitride

sbn

246

As₂

Arsenic diatomic

as2

247

HNB

hydrogen nitrogen boron

hnb

248

HNC

hydrogen isocyanide

hnc

249

HCN^-

Hydrogen cyanide anion

hcn-

250

HCP

Phosphaethyne

hcp

251

NNH

Dinitrogen monohydride

nnh

252

HPO

Hydrogen phosphorus oxide

hpo

253

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

254

CNH₂

Aminomethylidyne radical

cnh2

255

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

256

H₂CN

Dihydrogen cyanide radical

h2cn

257

H₂CN⁺

hydrocyanonium cation

h2cn+

258

HCNH

methyleneazane

hcnh

259

HCNH⁺

N-protonated HCN

hcnh+

260

N₂H₂

(E)-diazene

n2h2

261

N₂H₂

(Z)-Diazene

n2h2z

262

CH₂PH

Phosphaethene

ch3p

263

N₂H₄⁺

hydrazine cation

n2h4+

264

P₂H₄

Diphosphine

p2h4

265

CH₃NH₂⁺

methyl amine cation

ch3nh2+

266

CH₃PH₂

Methyl phosphine

ch3ph2

267

CH₃NH₃⁺

protonated methylamine

ch3nh3+

268

NH₃NH₃

Ammonia Dimer

nh3nh3

269

LiO

lithium oxide

lio

270

LiO^-

lithium oxide anion

lio-

271

LiO⁺

lithium oxide cation

lio+

272

LiS

Lithium monosulfide

lis

273

LiS⁺

Lithium sulfide cation

lis+

274

NaO

sodium monoxide

nao

275

NaO^-

sodium oxide anion

nao-

276

NaO⁺

sodium oxide cation

nao+

277

Potassium monoxide

278

KO⁺

Potassium monoxide cation

ko+

279

NaS

Sodium sulfide

nas

280

CuO

Copper Monoxide

cuo

281

BeO

beryllium oxide

beo

282

BeO^-

Beryllium monoxide anion

beo-

283

BeO⁺

Beryllium monoxide cation

beo+

284

BeS

beryllium sulfide

bes

285

MgO

magnesium oxide

mgo

286

MgO^-

magnesium oxide anion

mgo-

287

MgO⁺

magnesium oxide cation

mgo+

288

MgS

magnesium sulfide

mgs

289

MgS^-

magnesium sulfide anion

mgs-

290

ZnO

zinc monoxide

zno

291

ZnS

Zinc sulfide

zns

292

BeS^-

Beryllium monosulfide anion

bes-

293

BeS⁺

Beryllium monosulfide cation

bes+

294

BO^-

boron monoxide anion

bo-

295

AlO

Aluminum monoxide

alo

296

AlO^-

Aluminum monoxide anion

alo-

297

AlO⁺

aluminum monoxide cation

alo+

298

boron sulfide

299

BS^-

boron monosulfide anion

bs-

300

BS⁺

boron monosulfide cation

bs+

301

AlS

Aluminum sulfide

als

302

AlS^-

aluminum monosulfide anion

als-

303

AlS⁺

aluminum monosulfide cation

als+

304

ScO

Scandium monoxide

sco

305

BO⁺

boron monoxide cation

bo+

306

carbon monosulfide

307

CS^-

carbon monosulfide anion

cs-

308

CS⁺

carbon monosulfide cation

cs+

309

SiO^-

silicon monoxide anion

sio-

310

SiO⁺

silicon monoxide cation

sio+

311

SiS^-

silicon monosulfide anion

sis-

312

SiS⁺

silicon monosulfide cation

sis+

313

TiO

Titanium monoxide

tio

314

CSe^-

Carbon monoselenide anion

cse-

315

CSe⁺

Carbon monoselenide cation

cse+

316

NS^-

nitrogen sulfide anion

ns-

317

NS⁺

nitrogen sulfide cation

ns+

318

PO^-

phosphorus monoxide anion

po-

319

PO⁺

phosphorus monoxide cation

po+

320

PS^-

phosphorus monosulfide anion

ps-

321

PS⁺

phosphorus monosulfide cation

ps+

322

Vanadium monoxide

323

AsO

Arsenic monoxide

aso

324

O₂⁺

diatomic oxygen cation

o2+

325

SO^-

sulfur monoxide anion

so-

326

S₂^-

sulfur diatomic anion

s2-

327

S₂⁺

sulfur diatomic cation

s2+

328

SeO^-

selenium monoxide anion

seo-

329

SeO⁺

selenium monoxide cation

seo+

330

SeS

Selenium monosulfide

ses

331

SeS^-

selenium monosulfide anion

ses-

332

SeS⁺

selenium monosulfide cation

ses+

333

TeO

Tellurium monoxide

teo

334

Se₂^-

selenium diatomic anion

se2-

335

Se₂⁺

selenium diatomic cation

se2+

336

Te₂

Tellurium diatomic

te2

337

NaOH

sodium hydroxide

naoh

338

MgOH

magnesium hydroxide

mgoh

339

CaOH

Calcium monohydroxide

caoh

340

HCS

Thioformyl radical

hcs

341

HCS^-

Thioformyl anion

hcs-

342

HCS⁺

Thioformyl cation

hcs+

343

HNO^-

Nitrosyl hydride anion

hno-

344

HNS

Sulfur imide

hns

345

HNS^-

Sulfur imide anion

hns-

346

HO₂

Hydroperoxy radical

ho2

347

HO₂^-

Hydroperoxy anion

ho2-

348

HS₂

Thiosulfeno radical

hs2

349

HOCH

hydroxycarbene

hoch

350

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

351

CH₂OH

Hydroxymethyl radical

ch2oh

352

CH₃O

Methoxy radical

ch3o

353

CH₃S

thiomethoxy

ch3s

354

NH₃O

Ammonia Oxide

nh3o

355

H₂POH

Phosphinous acid

h2poh

356

H₃PO

Phosphine oxide

h3po

357

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

358

CH₃OH^-

Methyl alcohol anion

ch3oh-

359

CH₃SeH

Methane selenol

ch3seh

360

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

361

H₂ONH₃

Water Ammonia Dimer

h2onh3

362

LiCl^-

lithium chloride anion

licl-

363

NaF

sodium fluoride

naf

364

NaF^-

sodium fluoride anion

naf-

365

Potassium Fluoride

366

NaCl

Sodium Chloride

nacl

367

NaCl^-

sodium chloride anion

nacl-

368

NaCl⁺

sodium chloride cation

nacl+

369

KCl

Potassium Chloride

kcl

370

CuF

Copper monofluoride

cuf

371

LiBr^-

lithium bromide anion

libr-

372

LiBr⁺

lithium bromide cation

libr+

373

CuCl

Copper monochloride

cucl

374

NaBr

Sodium Bromide

nabr

375

NaBr^-

sodium bromide anion

nabr-

376

NaBr⁺

sodium bromide cation

nabr+

377

KBr

Potassium Bromide

kbr

378

LiI

Lithium Iodide

lii

379

NaI

Sodium Iodide

nai

380

Potassium Iodide

381

LiF^-

lithium fluoride anion

lif-

382

BeF

Beryllium monofluoride

bef

383

BeF^-

Beryllium monofluoride anion

bef-

384

BeF⁺

Beryllium monofluoride cation

bef+

385

BeCl

beryllium monochloride

becl

386

MgF

Magnesium monofluoride

mgf

387

MgF^-

magnesium fluoride anion

mgf-

388

MgF⁺

magnesium fluoride cation

mgf+

389

CaF

Calcium monofluoride

caf

390

MgCl

magnesium monochloride

mgcl

391

MgCl^-

magnesium monochloride anion

mgcl-

392

MgCl⁺

magnesium monochloride cation

mgcl+

393

CaCl

calcium monochloride

cacl

394

ZnF^-

Zinc monofluoride anion

znf-

395

ZnF⁺

Zinc monofluoride cation

znf+

396

ZnCl

Zinc monochloride

zncl

397

BeCl^-

beryllium monochloride anion

becl-

398

BeCl⁺

beryllium monochloride cation

becl+

399

BF^-

Boron monofluoride anion

bf-

400

BF⁺

Boron monofluoride cation

bf+

401

AlF^-

Aluminum monofluoride anion

alf-

402

AlF⁺

Aluminum monofluoride cation

alf+

403

BCl

boron monochloride

bcl

404

BCl^-

boron monochloride anion

bcl-

405

BCl⁺

boron monochloride cation

bcl+

406

AlCl

Aluminum monochloride

alcl

407

AlCl^-

aluminum monochloride anion

alcl-

408

AlCl⁺

aluminum monochloride cation

alcl+

409

ScF

Scandium monofluoride

scf

410

BBr

Boron monobromide

bbr

411

AlI

Aluminum monoiodide

ali

412

CF^-

carbon monofluoride anion

cf-

413

CF⁺

carbon monofluoride cation

cf+

414

CCl

carbon monochloride

ccl

415

CCl^-

carbon monochloride anion

ccl-

416

CCl⁺

carbon monochloride cation

ccl+

417

SiF^-

silicon monofluoride anion

sif-

418

SiCl^-

silicon monochloride anion

sicl-

419

SiCl⁺

silicon monochloride cation

sicl+

420

nitrogen fluoride

421

NF^-

nitrogen monofluorine anion

nf-

422

NF⁺

nitrogen monofluoirde cation

nf+

423

NCl^-

nitrogen monochloride anion

ncl-

424

NCl⁺

nitrogen monochloride cation

ncl+

425

phosphorus monofluoride

426

PF^-

phosphorus monofluoride anion

pf-

427

PF⁺

phosphorus monofluoride cation

pf+

428

PCl

phosphorus chloride

pcl

429

PCl^-

phosphorus monochloride anion

pcl-

430

PCl⁺

phosphorus monochloride cation

pcl+

431

AsF

Arsenic monofluoride

asf

432

NBr

nitrogen monobromide

nbr

433

SbF

Antimony monofluoride

sbf

434

SbCl

Antimony monochloride

sbcl

435

FO^-

flourine oxide anion

fo-

436

FO⁺

fluorine monoxide cation

fo+

437

ClO^-

chlorine monoxide anion

clo-

438

SF^-

sulfur monofluoride anion

sf-

439

SCl^-

sulfur monochloride anion

scl-

440

BrO^-

Bromine monoxide anion

bro-

441

SeF

Selenium monofluoride

sef

442

Iodine monoxide

443

ClF^-

clorine monofluoride anion

clf-

444

Cl₂

Chlorine diatomic

cl2

445

Cl₂^-

chlorine diatomic anion

cl2-

446

BrF^-

bromine fluoride anion

brf-

447

BrF⁺

bromine fluoride cation

brf+

448

BrCl^-

bromine chloride anion

brcl-

449

BrCl⁺

bromine chloride cation

brcl+

450

Iodine monofluoride

451

ICl

Iodine monochloride

icl

452

IBr

Iodine monobromide

ibr

453

I₂

Iodine diatomic

454

I₂⁺

Iodine diatomic cation

i2+

455

HCCl

Chloromethylene

hccl

456

CHBr

bromomethylene

chbr

457

DOCl

Hypochlorous acid-d

docl

458

HOBr

Hypobromous acid

hobr

459

HOBr⁺

Hypobromous acid cation

hobr+

460

HOI

Hypoiodous acid

hoi

461

FHF

Hydrogen difluoride

fhf

462

FHF^-

Hydrogen difluoride anion

fhf-

463

NH₂F

monofluoroamine

nh2f

464

H₂F₂

Hydrogen fluoride dimer

h2f2

465

CD₃F

methylfluoride-d3

cd3f

466

CD₃Cl

methyl chloride d3

cd3cl

467

CH₃I

methyl iodide

ch3i

468

SiH₃I

Silyl Iodide

sih3i

469

Ne₂

Neon diatomic

ne2

470

Ne₂⁺

Neon diatomic cation

ne2+

471

Li₃

Lithium trimer

li3

472

Li₃⁺

Lithium trimer cation

li3+

473

C₃⁺

carbon trimer cation

c3+

474

C₃H₃

cyclopropenyl radical

cpr

475

C₃H₃

Propargyl radical

propargyl

476

C₃H₃^-

Propargyl anion

c3h3-

477

C₃H₃⁺

cyclopropenyl cation

cpr+

478

C₃H₃⁺

Propargyl cation

c3h3+

479

C₃H₅

Allyl radical

allyl

480

C₃H₅⁺

Allyl cation

allyl+

481

CH₃CHCH

1-propenyl radical

ch3chch

482

Zn(CH₃)₂

dimethyl zinc

dmz

483

SiH₂(CH₃)₂

dimethylsilane

dms

484

NaCN

Sodium Cyanide

nacn

485

CuCN

Copper cyanide

cucn

486

CN₂

3H-Diazirin-3-ylidene

cn2

487

NCN

Cyanoimidogen

ncn

488

N₃^-

azide anion

n3-

489

HCCN

cyanomethylene

hccn

490

CH₂N₂

diazirine

ch2n2

491

CH₂NN

diazomethane

ch2nn

492

NH₂CN

cyanamide

493

CH₃CN⁺

Acetonitrile cation

ch3cn+

494

CH₃NC

methyl isocyanide

ch3nc

495

CH₂CHNH

vinylazine

ch2chnh

496

CH₃CHN

methylmethaniminyl radical

ch3chn

497

NHCHNH₂

aminomethanimine

cn2h4

498

C₂H₅N

Aziridine

c2h5n

499

CH₂CHNH₂

aminoethene

500

CH₂NCH₃

N-methylmethanimine

nmm

501

CH₃CHNH

ethanimine

502

NH₂BHNH₂

diaminoborane

nh2bhnh2

503

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

504

CH₃NHCH₃

Dimethylamine

ch3nhch3

505

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

506

Li₂O⁺

dilithium oxide cation

li2o+

507

Li₂S

dilithium sulfide

li2s

508

CCO

Dicarbon monoxide

cco

509

CNO^-

fulminate

cno-

510

NCO^-

cyanate

nco-

511

SCN

thiocyanato radical

scn

512

SCN^-

thiocyanide anion

scn-

513

BO₂

Boron dioxide

bo2

514

BO₂^-

Boron dioxide anion

bo2-

515

BO₂⁺

Boron dioxide cation

bo2+

516

N₂O⁺

Nitrous oxide cation

n2o+

517

NNS

Nitrogen sulfide

nns

518

PPO

Phosphorus oxide phosphide

ppo

519

CO₂^-

Carbon dioxide anion

co2-

520

CO₂⁺

Carbon dioxide cation

co2+

521

OCS⁺

Carbonyl sulfide cation

cos+

522

SiO₂

silicon dioxide

sio2

523

CS₂^-

Carbon disulfide anion

cs2-

524

CS₂⁺

Carbon disulfide cation

cs2+

525

TiO₂

Titanium dioxide

tio2

526

SiS₂

Silicon disulfide

sis2

527

GeS₂

Germanium disulfide

ges2

528

CSe₂

Carbon diselenide

cse2

529

SCTe

Carbon sulfide Telluride

scte

530

NO₂^-

Nitrogen dioxide anion

no2-

531

PO₂

Phosphorus dioxide

po2

532

PO₂^-

Phosphorus dioxide anion

po2-

533

PO₂⁺

Phosphorus dioxide cation

po2+

534

AsO₂

Aresenic dioxide

aso2

535

O₃^-

Ozone anion

o3-

536

O₃⁺

Ozone cation

o3+

537

SO₂^-

Sulfur dioxide anion

so2-

538

SO₂⁺

Sulfur dioxide cation

so2+

539

S₃^-

Sulfur trimer anion

s3-

540

S₃⁺

Sulfur trimer cation

s3+

541

TeO₂

Tellurium Dioxide

teo2

542

CS₂H⁺

Carbon disulfide, protonated

cs2h+

543

HNCO

Isocyanic acid

hnco

544

HOCN

cyanic acid

hocn

545

HCO₂^-

formate anion

hco2-

546

HNNO

nitrosoazane

hnno

547

HCOO

formate neutral radical

hcoo

548

HOCO⁺

Hydrocarboxyl cation

hoco+

549

HNO₂

Nitrous acid

hno2

550

HNO₂⁺

nitrous acid cation

hno2+

551

CH₂CO⁺

Ketene cation

ch2co+

552

HCCOH

ethynol

hccoh

553

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

554

CH₂O₂

Dioxirane

diox

555

H₂O₃

Hydrogen trioxide

h2o3

556

HSSSH

trisulfane

hsssh

557

NaOCH₃

Sodium methoxide

naoch3

558

CH₂CHO

Vinyloxy radical

ch2cho

559

CH₃CO

Acetyl radical

ch3co

560

CH₃CO^-

Acetyl anion

ch3co-

561

CH₃CO⁺

acetyl cation

ch3co+

562

CH₂OOH

CH2OOH radical

ch2ooh

563

CH₃OO

methylperoxy radical

ch3oo

564

CH₃OO^-

methylperoxy anion

ch3oo-

565

CH₃OO⁺

methylperoxy cation

ch3oo+

566

CH₂CHOH

ethenol

ch2choh

567

H₂CONH₂⁺

protonated formamide

h2conh2+

568

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

569

CH₂(OH)₂

methanediol

ch2o2h2

570

CH₃OOH

Methyl peroxide

ch3ooh

571

H₂OH₂CO

water formaldehyde dimer

h2oh2co

572

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

573

CH₃CH₂O

Ethoxy radical

ethoxy

574

CH₃OCH₂

methoxymethyl radical

ch3och2

575

CH₃OHH₂O

methanol water dimer

ch3ohh2o

576

H₂OCH₃OH

water methanol dimer

h2och3oh

577

ZnF₂

Zinc difluoride

znf2

578

FCN

Cyanogen fluoride

fcn

579

ClCN

chlorocyanogen

clcn

580

ICN

Cyanogen iodide

icn

581

BeF₂

Beryllium fluoride

bef2

582

MgF₂

Magnesium fluoride

mgf2

583

BeCl₂

Beryllium chloride

becl2

584

MgCl₂

Magnesium dichloride

mgcl2

585

CaCl₂

Calcium Chloride

cacl2

586

ZnCl₂

Zinc dichloride

zncl2

587

CaF₂

Calcium difluoride

caf2

588

FCO

Carbonyl fluoride

fco

589

FCO⁺

Carbonyl fluoride cation

fco+

590

ClCO

carbonyl monochloride

clco

591

BrNO

Nitrosyl bromide

brno

592

INO

Nitrosyl iodide

ino

593

CF₂^-

Difluoromethylene anion

cf2-

594

CF₂⁺

Difluoromethylene cation

cf2+

595

CCl₂

dichloromethylene

ccl2

596

CCl₂^-

dichloromethylene anion

ccl2-

597

CCl₂⁺

dichloromethylene cation

ccl2+

598

SiCl₂

Dichlorosilylene

sicl2

599

GeF₂

Germanium difluoride

gef2

600

FOO

Dioxygen monofluoride radical

foo

601

ClOO

chloroperoxy radical

cloo

602

ClOO⁺

chloroperoxy cation

cloo+

603

OClO⁺

Chlorine dioxide cation

oclo+

604

ClS₂

Sulfur chloride

cls2

605

NF₂

Difluoroamino radical

nf2

606

NF₂⁺

Difluoroamino cation

nf2+

607

F₂O

Difluorine monoxide

f2o

608

SF₂^-

sulfur difluoride anion

sf2-

609

SF₂⁺

sulfur difluoride cation

sf2+

610

Cl₂O

Dichlorine monoxide

cl2o

611

SCl₂

Sulfur dichloride

scl2

612

BrOCl

Bromine hypochlorite

brocl

613

BrOBr

Bromine oxide

brobr

614

F₃^-

trifluoride anion

f3-

615

Cl₃^-

trichloride anion

cl3-

616

I₃^-

triiodide

i3-

617

HCCF⁺

fluoroacetylene cation

hccf+

618

HCCCl

Chloroacetylene

hcccl

619

HFCO

formyl fluoride

hfco

620

HFCO⁺

formyl fluoride cation

hfco+

621

COHCl

Formyl chloride

cohcl

622

COHBr

Formyl bromide

cohbr

623

BHF₂

Difluoroborane

bhf2

624

BHCl₂

Borane, dichloro-

bhcl2

625

HOClO

Chlorous acid

hoclo

626

CH₂FCl

fluorochloromethane

ch2fcl

627

CH₂FI

fluoroiodomethane

ch2fi

628

CH₂ClI

chloroiodomethane

ch2cli

629

CH₂BrI

bromoiodomethane

ch2bri

630

CH₂I₂

Diiodomethane

ch2i2

631

CH₂CHF⁺

fluoroethene cation

ch2chf+

632

C₂H₃Cl

Ethene, chloro-

ch2chcl

633

C₂H₃Br

vinyl bromide

c2h3br

634

C₂H₃I

Vinyl iodide

c2h3i

635

CH₃OCl

methyl hypochlorite

ch3ocl

636

C₂H₅F

fluoroethane

c2h5f

637

CH₃CH₂Cl

Ethyl chloride

c2h5cl

638

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

639

C₂H₅I

Ethyl iodide

c2h5i

640

KrF₂

Krypton difluoride

krf2

641

XeF₂

Xenon difluoride

xef2

642

B₄H₁₀

Tetraborane(10)

b4h10

643

C₄⁺

Carbon tetramer cation

c4+

644

C₄H₂

Diacetylene

c4h2

645

C₂H₃CCH

1-Buten-3-yne

c2h3cch

646

C₄H₄

cyclobutadiene

cbd

647

H₂CCCCH₂

Butatriene

h2cccch2

648

C₄H₆

Cyclobutene

c822355

649

C₄H₆

Methylenecyclopropane

c6142730

650

CH₂CCHCH₃

1,2-Butadiene

butad12

651

CH₂CHCHCH₂

1,3-Butadiene

c106990

652

CH₃CCCH₃

2-Butyne

c503173

653

CHCCH₂CH₃

1-Butyne

c107006

654

CH₃CHCHCH₂

methylallyl radical

c4h7

655

C₄H₈

methylcyclopropane

mcp

656

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

657

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

658

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

659

B(CH₃)₃

trimethylborane

bme3

660

Al(CH₃)₃

trimethyl aluminum

tma

661

C(CH₃)₃

Tert-butyl radical

tbutyl

662

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

663

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

664

CH₃CH(CH₃)CH₃

Isobutane

isobutane

665

SiH(CH₃)₃

trimethylsilane

trimsi

666

Li₃N

trilithium nitride

li3n

667

C₂N₂⁺

Cyanogen cation

c2n2+

668

P₄

Phosphorus tetramer

669

HCCCN

Cyanoacetylene

hcccn

670

C₃H₃N

acrylonitrile

ch2chcn

671

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

672

CH₅N₃

Guanidine

guanidine

673

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

674

CH₆N₃⁺

guanidinium

ch6n3+

675

C₃H₇N

Cyclopropylamine

cpram

676

C₃H₇N

Azetidine

azet

677

C₂H₈N₂

Ethylenediamine

ethdiam

678

CH₃NHNHCH₃

dimethyl hydrazine

dmh

679

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

680

N(CH₃)₃

Trimethylamine

trimeam

681

P(CH₃)₃

trimethylphosphine

tmp

682

As(CH₃)₃

trimethyl arsine

tmas

683

B₂O₂

Diboron dioxide

b2o2

684

CO₃

Carbon trioxide

co3

685

CO₃^--

carbonate

co3--

686

NO₃

Nitrogen trioxide

no3

687

NO₃⁺

nitrogen trioxide cation

no3+

688

SO₃^-

Sulfur trioxide anion

so3-

689

SO₃⁺

Sulfur trioxide cation

so3+

690

SeO₃

selenium trioxide

seo3

691

TeO₃

Tellurium trioxide

teo3

692

HCO₃^-

bicarbonate anion

hco3-

693

HSO₃

Hydroxysulfonyl radical

hso3

694

C₂H₂CO

cyclopropenone

c2h2co

695

HCCCHO

2-propynal

hcccho

696

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

697

H₂CO₃

Carbonic acid

h2co3

698

H₂CS₃

thiocarbonic acid

h2cs3

699

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

700

H₂SO₃

Sulfurous acid

h2so3

701

CH₃COO^-

acetate anion

ch3coo-

702

CH₃ONO

Methyl nitrite

ch3ono

703

NH₂COOH

Carbamic acid

nh2cooh

704

H₃BO₃

Boric acid

h3bo3

705

H₃CO₃⁺

carbonic acid, protonated

h3co3+

706

C₃H₄O

2-Propyn-1-ol

c107197

707

C₃H₄O

allenol

c9000071

708

C₃H₄O

Cyclopropanone

cpone

709

C₃H₄O

Methylketene

c6004440

710

NH₂CONH₂⁺

Urea cation

urea+

711

NH₂CSNH₂

Thiourea

thiourea

712

C₂H₄O₂

1,3-dioxetane

c2h4o2

713

CH₃COOH

Acetic acid

ch3cooh

714

CH₃OCHO

methyl formate

ch3ocho

715

CHOCH₂OH

hydroxy acetaldehyde

haa

716

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

717

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

718

HCOOHH₂O

Formic acid water dimer

hcoohh2o

719

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

720

CH₃COCH₂

Acetonyl radical

ch3coch2

721

CH₃CONH₂

Acetamide

acetamide

722

C₂H₅OO

ethylperoxy radical

c2h5oo

723

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

724

C₃H₆O

2-Propen-1-ol

c107186

725

C₃H₆O

Propylene oxide

prox

726

CH₃COCH₃^-

acetone anion

ch3coch3-

727

C₃H₆S

Thietane

thietane

728

C₃H₆S

Thiirane, methyl-

methiirane

729

CH₃CSCH₃

Thioacetone

ch3csch3

730

CH₃OOCH₃

dimethylperoxide

dmp

731

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

732

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

733

HOCH₂CH₂NH₂

monoethanolamine

mea

734

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

735

CH₃OC₂H₅

Ethane, methoxy-

etome

736

CH₃CHSHCH₃

2-Propanethiol

isoprsh

737

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

738

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

739

Na₂F₂

Sodium Fluoride Dimer

na2f2

740

Na₂Cl₂

Disodium dichloride

na2cl2

741

C₂F₂

difluoroacetylene

c2f2

742

C₂Cl₂

dichloroacetylene

c2cl2

743

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

744

ClNO₂

Nitryl chloride

clno2

745

BrONO

Bromine nitrite

brono

746

N₂F₂

(Z)-Difluorodiazene

n2f2_z

747

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

748

COFCl

Carbonic chloride fluoride

cofcl

749

CCl₂O

Phosgene

cl2co

750

Cl₂CS

Thiophosgene

cl2cs

751

COBr₂

Carbonic dibromide

cobr2

752

BF₃

Borane, trifluoro-

bf3

753

BF₃^-

Borane, trifluoro- anion

bf3-

754

AlF₃

Aluminum trifluoride

alf3

755

AlF₂Cl

Aluminum chloride difluoride

alclf2

756

ScF₃

Scandium trifluoride

ScF3

757

AlFCl₂

Aluminum dichloride fluoride

alcl2f

758

AlCl₃

Aluminum trichloride

alcl3

759

BBr₃

Boron tribromide

bbr3

760

AlBr₃

Aluminum Bromide

albr3

761

ClO₃

Chlorine trioxide

clo3

762

ClO₃^-

chlorate anion

clo3-

763

BrO₃^-

Bromate anion

bro3-

764

CF₃

Trifluoromethyl radical

cf3

765

CF₃^-

Trifluoromethyl anion

cf3-

766

CF₃⁺

Trifluoromethyl cation

cf3+

767

CCl₃

Trichloromethyl radical

ccl3

768

CCl₃^-

Trichloromethyl anion

ccl3-

769

CCl₃⁺

Trichloromethyl cation

ccl3+

770

SiCl₃

trichlorosilyl radical

sicl3

771

SiCl₃⁺

trichlorosilyl cation

sicl3+

772

FOOF

Perfluoroperoxide

foof

773

F₂SO

Thionyl Fluoride

f2so

774

FSSF

Difluorodisulfane

fssf

775

S₂F₂

Thio-thionyl fluoride

s2f2

776

SOCl₂

thionyl chloride

socl2

777

SeOCl₂

selenium oxychloride

seocl2

778

NF₃^-

Nitrogen trifluoride anion

nf3-

779

NF₃⁺

Nitrogen trifluoride cation

nf3+

780

PF₃

Phosphorus trifluoride

pf3

781

AsF₃

Arsenic trifluoride

asf3

782

PCl₃

Phosphorus trichloride

pcl3

783

SbF₃

Antimony Trifluoride

sbf3

784

SbCl₃

Antimony Trichloride

sbcl3

785

PBr₃

Phosphorus tribromide

pbr3

786

AsBr₃

Arsenic tribromide

asbr3

787

NI₃

Nitrogen triiodide

ni3

788

PI₃

Phosphorus triiodide

pi3

789

ClSSCl

Disulfur dichloride

s2cl2

790

SF₃

Sulfur trifluoride

sf3

791

BrF₃

Bromine trifluoride

brf3

792

IF₃

iodone trifluoride

if3

793

CHF₂Cl

difluorochloromethane

chf2cl

794

CHFCl₂

fluorodichloromethane

chfcl2

795

CDCl₃

trichloromethane-d

cdcl3

796

SiHCl₃

Trichlorosilane

sihcl3

797

CHF₂I

difluoroiodomethane

chf2i

798

CHFClI

fluorochloroiodomethane

chfcli

799

CHCl₂I

dichloroiodomethane

chcl2i

800

CHClBr₂

Methane, dibromochloro-

chclbr2

801

CHBr₃

bromoform

chbr3

802

CHI₃

Iodoform

chi3

803

C₂H₂F₂

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

c2h2f2e

804

C₂H₂F₂

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

c2h2f2z

805

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

806

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

807

CHClCHCl

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

chclchcle

808

CHClCHCl

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

chclchclz

809

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

810

CH₃COF

Acetyl fluoride

ch3cof

811

CH₂ClCHO

chloroacetaldehyde

ch2clcho

812

CH₃COCl

Acetyl Chloride

ch3cocl

813

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

814

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

815

CH₂CFCH₃

2-fluoropropene

2fpro

816

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

817

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

818

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

819

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

820

CH₃CH₂CH₂Br

n-propyl bromide

prbr

821

CH₃CHBrCH₃

i-propyl bromide

iprbr

822

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

823

C₅H₅

cyclopentadienyl radical

c5h5

824

C₅H₅^-

cylopentadienyl anion

c5h5-

825

C₅H₆

1,3-Cyclopentadiene

c542927

826

C₅H₆

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

c78808

827

C₅H₆

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

c2004695

828

C₅H₆

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

c1574409

829

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

830

C₅H₆

Cyclopropylacetylene

c6746947

831

C₅H₇

1,3-pentadienyl radical

pdyl

832

C₅H₇

cyclopentenyl radical

cpyl

833

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

834

C₅H₈

1,2-Pentadiene

c591957

835

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

836

C₅H₈

1,3-Pentadiene, (E)-

c2004708

837

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

838

C₅H₈

1,4-Pentadiene

c591935

839

C₅H₈

1-pentyne

a1pentyne

840

C₅H₈

2,3-Pentadiene

c591968

841

C₅H₈

Cyclobutane, methylene-

c1120565

842

C₅H₈

Cyclopentene

c142290

843

C₅H₈

Ethenylcyclopropane

c693867

844

C₅H₁₀

1-Butene, 2-methyl-

c563462

845

C₅H₁₀

2-Butene, 2-methyl-

c513359

846

C₅H₁₀

2-Pentene, (E)-

c646048

847

C₅H₁₀

2-Pentene, (Z)-

c627203

848

C₅H₁₀

Cyclopentane

c287923

849

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

850

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

851

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

852

C₅H₁₂

Butane, 2-methyl-

buta2

853

C₅H₁₂

Pentane

pentane

854

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

855

Si(CH₃)₄

tetramethylsilane

tms

856

N₂O₃

Dinitrogen trioxide

n2o3

857

C₃H₂N₂

Malononitrile

c3h2n2

858

CH₂N₄

1H-Tetrazole

1htz

859

C₃H₃N₂

imidazolyl radical

860

C₃H₃N₂^-

imidizolyl anion

im-

861

C₂H₃N₃

1H-1,2,4-Triazole

c288880

862

C₄H₄N

pyrrolide radical

c4h4n

863

C₄H₄N^-

pyrrolide anion

c4h4n-

864

C₄H₅N

(E)-2-Butenenitrile

c627269

865

C₄H₅N

(Z)-2-Butenenitrile

c1190767

866

C₄H₅N

2H-pyrrole

pyrrole2

867

C₄H₅N

3H-pyrrole

pyrrole3

868

C₄H₅N

Cyclopropanecarbonitrile

c5500210

869

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

870

C₃H₆N₂

3-Aminopropionitrile

c151188

871

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

872

CH₃CH₂CH₂CN

Butanenitrile

c109740

873

C₅H₈

Bicyclo[2.1.0]pentane

c185944

874

C₅H₈

Spiropentane

c157404

875

C₄H₉N

Cyclobutylamine

cbam

876

C₄H₉N

Pyrrolidine

pyrrolidine

877

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

878

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

879

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

880

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

881

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

882

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

883

C₃O₂⁺

Carbon suboxide cation

c3o2+

884

CaCO₃

Calcium Carbonate

caco3

885

ONONO

Nitrosyl nitrite

onono

886

PO₄^---

phosphate

po4---

887

SO₄^--

sulfate

so4--

888

HOONO₂

peroxy nitric acid

hoono2

889

HSO₄^-

bisulfate anion

hso4-

890

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

891

C₃H₂O₂

Propiolic acid

c3h2o2

892

CHOCOOH

oxo acetic acid

oaa

893

H₂SO₄

Sulfuric acid

h2so4

894

H₂SeO₄

Selenic acid

h2seo4

895

C₃H₃NO

Oxazole

oxazole

896

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

897

CH₃NO₃

Methyl nitrate

ch3no3

898

H₃PO₄

Phosphoric Acid

h3po4

899

C₄H₄O⁺

Furan cation

furan+

900

C₄H₄S

Thiophene

furans

901

C₃H₄O₂

β–Propiolactone

beta

902

C₃H₄O₂

2-Propenoic acid

propenoic2

903

C₃H₄O₂

Methyl glyoxal

megly

904

C₃H₄O₂

propanedial

905

C₃H₄O₂

propenalol

906

HOCHCCHOH

allenediol

aldiol

907

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

908

C₂H₄O₃

trioxolane124

triox

909

HOCH₂COOH

Hydroxyacetic acid

hac

910

CH₂CHCONH₂

Acrylamide

c79061

911

CH₅N₃S

Hydrazinecarbothioamide

c79196

912

H₂NCH₂COOH

Glycine

glycine

913

C₄H₆O

cis-2-butenal

butenal2c

914

C₄H₆O

Cyclobutanone

cbutone

915

C₄H₆O

Furan, 2,3-dihydro-

furan23h

916

C₄H₆O

Furan, 2,5-dihydro-

furan25h

917

CH₂CHOCHCH₂

Vinyl ether

vinylether

918

CHOCHCHCH₃

2-Butenal

butenal2

919

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

920

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

921

C₂H₆N₂O

Urea, methyl-

c598505

922

C₃H₆O₂

1,3-Dioxolane

dioxolane

923

CH₃CH₂COOH

Propanoic Acid

propanoic

924

CH₃COOCH₃

methyl acetate

aame

925

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

926

C₃H₇NO

dimethylformamide

dmf

927

C₃H₇NO

Propanamide

propanam

928

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

929

C₄H₈O

Cyclobutanol

c2919235

930

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

931

CH₃COCH₂CH₃

2-Butanone

buta2one

932

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

933

CHOCH₂CH₂CH₃

Butanal

butanal

934

C₃H₈O₂

1,3-Propanediol

c504632

935

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

936

C₃H₈O₂

Methane, dimethoxy-

c109875

937

C₃H₈O₂

Propylene glycol

c57556

938

C₃H₈S₂

1,3-Propanedithiol

c109808

939

C₄H₁₀O

1-Butanol

butanol1

940

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

941

C₄H₁₀O

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

butanol2

942

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

943

C₄H₁₀O

Propane, 2-methoxy-

c598538

944

C₄H₁₀O⁺

1-Butanol cation

butanol1+

945

C₂H₅SC₂H₅

Diethyl sulfide

etset

946

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

947

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

948

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

949

FNO₃

Fluorine nitrate

fno3

950

ClONO₂

Chlorine nitrate

clono2

951

BrONO₂

Bromine nitrate

brono2

952

TiCl₄

Titanium tetrachloride

ticl4

953

ClO₄^-

perchlorate anion

clo4-

954

BF₄^-

tetrafluoroboron anion

bf4-

955

ClFO₃

Perchloryl fluoride

clfo3

956

SO₂F₂

Sulfuryl fluoride

so2f2

957

SO₂Cl₂

Sulfuryl chloride

so2cl2

958

F₃NO

Nitrogen trifluoride oxide

f3no

959

F₃PO

Phosphoryl fluoride

pf3o

960

Cl₃PO

Phosphoryl chloride

pcl3o

961

CF₄

Carbon tetrafluoride

cf4

962

SiF₄

Silicon tetrafluoride

sif4

963

TiF₄

Titanium tetrafluoride

tif4

964

CFCl₃

Trichloromonofluoromethane

cfcl3

965

CCl₄⁺

Carbon tetrachloride cation

ccl4+

966

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

967

SiCl₄

Silane, tetrachloro-

sicl4

968

CF₃I

trifluoroiodomethane

cf3i

969

CBrCl₃

Methane, bromotrichloro-

cbrcl3

970

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

971

GeCl₄

Germanium Tetrachloride

gecl4

972

CCl₃I

trichloroiodomethane

ccl3i

973

CFClBrI

fluorochlorobromoiodomethane

cfclbri

974

CF₂I₂

difluorodiiodomethane

cf2i2

975

CCl₂I₂

dichlorodiiodomethane

ccl2i2

976

CBr₃I

tribromoiododmethane

cbr3i

977

CI₄

tetraiodomethane

ci4

978

SiI₄

silicon tetraiodide

sii4

979

C₂HF₃

Trifluoroethylene

c2hf3

980

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

981

CHClCCl₂

Trichloroethylene

chclccl2

982

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

983

HClO₄

perchloric acid

hclo4

984

HSO₃F

Fluorosulfonic acid

hso3f

985

CF₃OH

trifluoromethanol

cf3oh

986

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

987

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

988

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

989

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

990

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

991

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

992

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

993

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

994

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

995

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

996

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

997

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

998

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

999

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1000

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1001

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1002

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1003

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1004

CH₃CClCHCH₃

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

bute2cl2e

1005

CH₃CClCHCH₃

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

bute2cl2z

1006

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1007

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1008

C₄H₉F

1-fluorobutane

butaf1

1009

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1010

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1011

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1012

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1013

XeF₄

Xenon tetrafluoride

xef4

1014

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1015

C₆H₂

hexatriyne

c6h2

1016

C₆H₄

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

c6h4e

1017

C₆H₄

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

c6h4z

1018

C₆H₄

Benzyne

benzyne

1019

C₆H₅

phenyl

1020

C₆H₅^-

phenyl anion

phenyl-

1021

C₆H₆

2,4-Hexadiyne

hexadiyne

1022

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1023

C₆H₆

Trimethylenecycopropane

tmcp

1024

C₆H₈

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

c821078

1025

C₆H₈

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

c59660650

1026

C₆H₈

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

hexatri135

1027

C₆H₈

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

hetr234c

1028

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1029

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1030

C₆H₈

3-Methylenecyclopentene

c930267

1031

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1032

C₆H₈

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

c30830207

1033

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1034

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1035

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1036

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1037

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1038

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1039

C₆H₁₀

1-Hexyne

hexyne1

1040

C₆H₁₀

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

hexdi24ee

1041

C₆H₁₀

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

hexdi24ez

1042

C₆H₁₀

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

hexdi24zz

1043

C₆H₁₀

2-Hexyne

c764352

1044

C₆H₁₀

cyclohexene

1045

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1046

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1047

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1048

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1049

C₆H₁₂

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

dmcb12t

1050

C₆H₁₂

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

dmcb13t

1051

C₆H₁₂

(E)-2-Hexene

e2hexene

1052

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1053

C₆H₁₂

(E)-hex-3-ene

e3hexene

1054

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1055

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1056

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1057

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1058

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1059

C₆H₁₂

3-methylenepentane

c760214

1060

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1061

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1062

C₆H₁₂

Cyclohexane

cyclohexane

1063

C₆H₁₂

Cyclopentane, methyl-

c96377

1064

C₆H₁₂

Ethylcyclobutane

c4806615

1065

C₆H₁₂

hex-1-ene

hexene1

1066

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1067

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1068

C₆H₁₄

Hexane

hexane

1069

C₆H₁₄

Pentane, 2-methyl-

penta2

1070

C₆H₁₄

Pentane, 3-methyl-

penta3

1071

C₄N₂

2-Butynedinitrile

c4n2

1072

C₄H₂N₂

Fumaronitrile

c4h2n2

1073

C₂H₂N₄

sym-tetrazine

ttz

1074

C₃H₃N₃

1,3,5-Triazine

triazine135

1075

CH₃N₅

5-Aminotetrazole

c4418615

1076

C₄H₄N₂

1,3-Diazine

diazine13

1077

C₄H₄N₂

Pyrazine

pyrazine

1078

C₄H₄N₂

Pyridazine

pyridazine

1079

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1080

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1081

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1082

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1083

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1084

C₅H₅N

Pyridine

pyridine

1085

B₃N₃H₆

borazine

1086

C₆H₆

Fulvene

fulvene

1087

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1088

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1089

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1090

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1091

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1092

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1093

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1094

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1095

C₅H₉N

Pentanenitrile

c110598

1096

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1097

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1098

C₅H₁₁N

Cyclopentanamine

cypentam

1099

C₅H₁₁N

Piperidine

piper

1100

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1101

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1102

Na₂CO₃

Sodium Carbonate

na2co3

1103

C₂O₄^--

oxalate anion

c2o4

1104

C₂H₃NO₃

Oxamic acid

oxamic

1105

C₄H₄O₂

2(5H)-Furanone

furanone

1106

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1107

C₂H₄N₂O₂

Oxalamide

oxalamide

1108

C₂H₄CO₃

Ethylene carbonate

etco3

1109

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1110

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1111

C₄H₅NO

3-Methylisoxazole

isox3m

1112

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1113

C₄H₅NS

4-Methylthiazole

c693958

1114

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1115

C₅H₆O

2-methylfuran

furan2m

1116

C₅H₆O

3-Methylfuran

furan3m

1117

C₅H₆S

Thiophene, 2-methyl-

c554143

1118

C₅H₆S

Thiophene, 3-methyl-

c616444

1119

C₄H₆O₂

2,3-Butanedione

c431038

1120

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1121

C₄H₆O₂

Crotonic Acid

crot

1122

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1123

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1124

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1125

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1126

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1127

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1128

C₄H₆OS

Vinyl sulfoxide

c1115157

1129

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1130

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1131

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1132

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1133

C₄H₇NO

2-Pyrrolidinone

c616455

1134

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1135

C₄H₇NO

Methacrylamide

c79390

1136

C₄H₇NO

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

c1120645

1137

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1138

C₃H₇ONO

Propyl nitrite

prono

1139

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1140

CH₃CH(NH₂)COOH

Alanine

alanine

1141

CH₃NHCH₂COOH

Sarcosine

sarcosine

1142

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1143

NH₂COOC₂H₅

Urethane

urethane

1144

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1145

C₅H₈O

Cyclopentanone

c120923

1146

C₅H₈O

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

c1487156

1147

C₅H₈O

Methyl cyclopropyl ketone

c765435

1148

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1149

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1150

C₄H₈O₂

1,3-Dioxane

dioxan13

1151

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1152

C₄H₈O₂

1,4-Dioxane

dioxan14

1153

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1154

C₄H₈OS

s-Ethyl thioacetate

c625605

1155

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1156

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1157

C₄H₉NO

Butanamide

c541355

1158

C₄H₉NO

Propanamide, 2-methyl-

c563837

1159

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1160

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1161

C₅H₁₀O

2-methylbutyraldehyde

2meba

1162

C₅H₁₀O

2-Pentanone

mpk

1163

C₅H₁₀O

Cyclopentanol

c96413

1164

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1165

C₅H₁₀O

Pentanal

pal

1166

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1167

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1168

C₅H₁₀S

Cyclopentanethiol

c1679078

1169

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1170

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1171

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1172

C₄H₁₀O₂

1,3-Butanediol

budiol13

1173

C₄H₁₀O₂

1,4-Butanediol

budiol14

1174

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1175

C₄H₁₀OS

Diethyl sulfoxide

c70291

1176

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1177

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1178

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1179

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1180

C₅H₁₂O

1-Pentanol

pentanol1

1181

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1182

C₅H₁₂O

2-Pentanol

peol2

1183

C₅H₁₂O

3-Pentanol

pentan3ol

1184

C₅H₁₂O

Butane, 1-methoxy-

meobu

1185

C₅H₁₂O

Propane, 1-ethoxy-

proet

1186

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1187

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1188

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1189

C₅H₁₂S

1-Pentanethiol

c110667

1190

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1191

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1192

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1193

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1194

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1195

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1196

C₅H₁₂S

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

c6163640

1197

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1198

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1199

B₂F₄

Diboron tetrafluoride

b2f4

1200

B₂Cl₄

Diboron tetrachloride

b2cl4

1201

C₂F₄

Tetrafluoroethylene

c2f4

1202

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1203

C₂FCl₃

fluorotrichloroethene

c2fcl3

1204

C₂Cl₄

Tetrachloroethylene

c2cl4

1205

CF₃OF

Trifluoromethylhypofluorite

cf3of

1206

AsF₅

Arsenic pentafluoride

asf5

1207

PCl₅

Phosphorus pentachloride

pcl5

1208

SF₅

Sulfur pentafluoride

sf5

1209

SbCl₅

Antimony pentachloride

sbcl5

1210

BrF₅

bromine pentafluoride

brf5

1211

ClF₅

chlorinepentafluoride

clf5

1212

IF₅

pentafluoroiodine

if5

1213

CF₃CHO

trifluoroacetaldehyde

cf3cho

1214

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1215

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1216

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1217

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1218

CF₃COOH

trifluoroacetic acid

cf3cooh

1219

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1220

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1221

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1222

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1223

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1224

C₄H₈Cl₂

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

c2211678

1225

C₄H₈Cl₂

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

c4028562

1226

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1227

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1228

C₆H₅CH₂

benzyl radical

benzyl

1229

C₆H₅CH₃

toluene

1230

C₇H₈

cycloheptatriene

cht

1231

C₇H₈

Norbornadiene

norbor

1232

C₇H₁₂

Norbornane

nor

1233

C₇H₁₄

cycloheptane

c7h14

1234

C₇H₁₆

2-methylhexane

2mhex

1235

C₇H₁₆

3-methylhexane

hex3m

1236

C₇H₁₆

heptane

1237

C₆H₇N

2-Methylpyridine

1238

C₆H₅NH₂

aniline

1239

C₆H₁₃N

2-Methylpiperidine

pip2m

1240

C₆H₁₃N

cyclohexanamine

cham

1241

C₆H₁₅N

triethylamine

tea

1242

N₂O₅

Dinitrogen pentoxide

n2o5

1243

C₄H₂O₃

Maleic Anhydride

malan

1244

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1245

C₆H₅O

phenoxy radical

phenoxy

1246

C₅H₅NO

2(1H)-Pyridinone

c72762006

1247

C₅H₅NO

2(3H)-Pyridinone

c9000048

1248

C₅H₅NO

2(5H)-Pyridinone

c9000037

1249

C₅H₅NO

2-Pyridinol

c109104

1250

C₅H₅NO

3(2H)-Pyridinone

c9000004

1251

C₅H₅NO

3(4H)-Pyridinone

c9000026

1252

C₅H₅NO

3(6H)-Pyridinone

c9000015

1253

C₅H₅NO

3-Pyridinol

c109002

1254

C₅H₅NO

4(1H)-Pryidinone

c9000060

1255

C₅H₅NO

4(3H)-Pryidinone

c9000059

1256

C₅H₅NO

4-Pyridinol

c626642

1257

C₆H₅OH

phenol

1258

C₆H₆O

2,4-Cyclohexadienone

c24599573

1259

C₆H₆O

2,5-Cyclohexadienone

c5664335

1260

C₆H₅SH

Benzenethiol

phsh

1261

HO₂CCHNH₂CH₂OH

Serine

serine

1262

C₅H₈O₂

Acetylacetone

acac

1263

C₄H₈O₂S

Sulfolane

sulfolane

1264

CH(C₂H₃)₃

trivinyl methane

tvm

1265

C₆H₁₀O

cyclohexanone

chexo

1266

C₆H₁₂O

hexanal

c6h12o

1267

C₃H₇OC₃H₇

di-n-propyl ether

propr

1268

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1269

PF₆^-

Hexafluorophosphate ion

pf6-

1270

SeF₆

Selenium hexafluoride

sef6

1271

SF₅Cl

sulfur chloropentafluoride

sf5cl

1272

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1273

CF₃CHCl₂

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

cf3chcl2

1274

CHCl₂CClF₂

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

chcl2cclf2

1275

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1276

C₆H₅F

Fluorobenzene

bzf

1277

C₆H₅Cl

chlorobenzene

bzcl

1278

C₆H₅Br

bromobenzene

bzbr

1279

C₈H₆

Calicene

calicene

1280

C₆H₅CCH

phenylacetylene

phac

1281

C₈H₆

benzocyclobutadiene

bcbd

1282

C₈H₆

Pentalene

pentalene

1283

C₆H₅CHCH₂

Styrene

styrene

1284

C₈H₈

cyclooctatetraene

cot

1285

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1286

CH₃C₆H₄CH₃

meta-xylene

mxylene

1287

CH₃C₆H₄CH₃

paraxylene

pxylene

1288

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1289

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1290

C₈H₁₈

Octane

c8h18

1291

C₆H₅CN

phenyl cyanide

phcn

1292

C₆H₁₂N₂

Triethylenediamine

ted

1293

C₄O₄^--

squarate dianion

c4o4--

1294

S₈

Octasulfur

1295

C₆H₄O₂

parabenzoquinone

pbq

1296

C₄H₄N₂O₂

Uracil

uracil

1297

C₆H₅OCH₃

Anisole

anisole

1298

C₅H₉NO₂

Proline

proline

1299

C₆H₁₂O₂

Methyl pivalate

c598981

1300

C₆H₁₂O₂

Hexanoic acid

hexa

1301

C₄F₄

tetrafluorcyclobutadiene

c4f4

1302

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1303

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1304

CF₂ClCF₂Cl

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

cf2clcf2cl

1305

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1306

CF₂ClCFCl₂

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

cf2clcfcl2

1307

CF₃CCl₃

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

cf3ccl3

1308

C₂F₆

hexafluoroethane

c2f6

1309

IF₇

Iodine heptafluoride

if7

1310

C₆H₄F₂

metadifluorobenzene

mdfb

1311

C₆H₄F₂

orthodifluorobenzene

odfb

1312

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1313

C₉H₈

Indene

indene

1314

C₉H₈

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

snt

1315

C₉H₁₂

n-propyl benzene

prbz

1316

C(CN)₄

tetracyanomethane

c5n4

1317

C₅H₄N₄

purine

1318

C₈H₇N

Indole

indole

1319

C₃H₃N₃O₃

cyanuric acid

cyanuric

1320

C₆H₅NO₂

Nitrobenzene

c6h5no2

1321

C₆H₅COOH

benzoic acid

benzo

1322

CH₃COC₆H₅

acetophenone

acph

1323

C₃Cl₃N₃

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

c3cl3n3

1324

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1325

C₁₀H₈

Azulene

azu

1326

C₁₀H₁₆

adamantane

1327

C₆N₄

Tetracyanoethylene

tcne

1328

C₆N₄^-

tetracyanoethylene anion

tcne-

1329

C₁₀H₂₂

Decane

decane

1330

C₄F₆

perfluorobutadiene

c4f6

1331

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1332

C₃F₈

perfluoropropane

c3f8

1333

Fe(CO)₅

Iron pentacarbonyl

ipc

1334

Fe(C₅H₅)₂

ferrocene

fecp2

1335

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1336

C₁₂H₈

Acenaphthylene

acenaph

1337

C₁₂H₁₀

Heptalene

heptalene

1338

C₆H₁₂O₆

Inositol

inositol

1339

C₆F₆

hexafluorobenzene

c6f6

1340

C₁₄H₁₀

Anthracene

anth

1341

C₁₄H₁₀

Phenanthrene

phenanthrene

1342

C₁₂H₁₀N₂

azobenzene

1343

C₁₆H₁₀

Pyrene

pyrene

1344

C₁₈H₁₂

Tetracene

tetracene

1345

C₂₄H₁₂

Coronene

coronene

1346

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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