CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /cc-pVQZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li^-	Lithium atom anion	¹S	K_h
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al	Aluminum atom	²P	K_h
17	Al^-	Aluminum atom anion	³P	K_h
18	Al⁺	Aluminum atom cation	¹S	K_h
19	Ga	Gallium atom	²P
20	Ga^-	Gallium atom anion	³P	O_h
21	Ga⁺	Gallium atom cation	¹S
22	GaH	Gallium monohydride	¹Σ	C_∞v
23	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
24	BH₃⁺	boron trihydride cation	²B₂	C_2v
25	BH₃⁺	boron trihydride cation		C_2v
26	AlH₃^-	aluminum trihydride anion		C_3v
27	BH₄	borohydride	²B₂	C_2v
28	BH₄^-	borohydride anion	¹A₁	T_d
29	C	Carbon atom	³P₀	K_h
30	Si^-	Silicon atom anion	⁴S	K_h
31	Ge	Germanium atom	³P	K_h
32	Ge^-	Germanium anion	⁴S	K_h
33	Ge⁺	Germanium cation	²P	K_h
34	CH	Methylidyne	²Π_1/2	C_∞v
35	SiH	Silylidyne	²Π	C_∞v
36	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
37	GeH	germylidene	²Π	C_∞v
38	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
39	CH₂^-	methylene anion	²B₁	C_2v
40	GeH₂	germylene	¹A₁	C_2v
41	CH₃	Methyl radical	²A₁	D_3h
42	SiH₃	Silyl radical	²A₁	C_3v
43	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
44	GeH₃	Germyl radical	²A₁	C_3v
45	GeH₃⁺	germyl cation	¹A₁^'	D_3h
46	CH₄	Methane	¹A₁	T_d
47	CH₄^-	Methane anion	²A₁	T_d
48	SiH₂D₂	silane-d2
49	SiH₄	Silane	¹A₁	T_d
50	GeH₄	Germane	¹A₁	T_d
51	SiH₅⁺	Silane, protonated
52	N	Nitrogen atom	⁴S	K_h
53	P	Phosphorus atom	⁴S	K_h
54	V⁺	Vanadium atom cation	⁵D	K_h
55	As	Arsenic atomic	⁴S	K_h
56	As^-	Arsenic anion	³P	K_h
57	As⁺	Arsenic cation	³P	K_h
58	PH	phosphorus monohydride	³Σ^-	C_∞v
59	AsH	Arsenic monohydride	³Σ	C_∞v
60	NH₂	Amino radical	²B₁	C_2v
61	NH₂⁺	Amino cation	³B₁	C_2v
62	NH₂⁺	Amino cation	¹A₁	C_2v
63	NH₃	Ammonia	¹A₁	C_3v
64	PH₃	Phosphine	¹A₁	C_3v
65	PH₃⁺	Phosphine cation	²A₁	C_3v
66	AsH₃	Arsine	¹A₁	C_3v
67	AsH₃⁺	Arsine cation	²A₁	C_3v
68	AsH₄⁺	Arsonium
69	NH₄	Ammonium radical
70	NH₄⁺	ammonium cation	¹A₁	T_d
71	PH₄	Phosphoranyl radical
72	PH₄⁺	phosphonium cation
73	O	Oxygen atom	³S	K_h
74	S	Sulfur atom	³P	K_h
75	S	Sulfur atom
76	S^-	Sulfur atom anion	²P	K_h
77	S⁺	Sulfur atom cation	⁴S	K_h
78	Se	Selenium atom	³P	K_h
79	Se^-	Selenium atom anion	²P	K_h
80	Se⁺	Selenium atom cation	⁴S	K_h
81	OH	Hydroxyl radical	²Π	C_∞v
82	OH^-	hydroxide anion	¹Σ	C_∞v
83	OH⁺	hydoxyl cation	³Σ	C_∞v
84	HS^-	mercapto anion	¹Σ	C_∞v
85	HS⁺	sulfur monohydride cation	³Σ	C_∞v
86	CrH	Chromium hydride	⁶Σ	C_∞v
87	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
88	HSe	Selenium monohydride	²Π	C_∞v
89	HSe^-	selenium monohydride anion	¹Σ	C_∞v
90	HSe⁺	selenium monohydride cation	³Σ	C_∞v
91	H₂O	Water	¹A₁	C_2v
92	H₂O^-	water anion	²A₁	C_2v
93	H₂O^-	water anion	²A^'	C_s
94	H₂O⁺	water cation	²B₁	C_2v
95	HDO	Water-d1	¹A₁	C_2v
96	H₂S	Hydrogen sulfide	¹A₁	C_2v
97	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
98	H₂Se	Hydrogen selenide	¹A₁	C_2v
99	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
100	H₃O⁺	hydronium cation	¹A₁	C_3v
101	H₃S⁺	Sulfonium cation	¹A₁	C_3v
102	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
103	F	Fluorine atom	²P	K_h
104	F^-	Fluorine atom anion	¹S	K_h
105	F⁺	Fluorine atom cation	³S	K_h
106	F⁺	Fluorine atom cation	¹D	K_h
107	Cl	Chlorine atom	²P	K_h
108	Cl^-	Chlorine atom anion	¹S	K_h
109	Cl⁺	Chlorine atom cation	³P	K_h
110	Cl⁺	Chlorine atom cation	¹D	K_h
111	Br	Bromine atom	²P	K_h
112	Br^-	Bromine atom anion	¹S	K_h
113	Br⁺	Bromine atom cation	³P	K_h
114	HF	Hydrogen fluoride	¹Σ	C_∞v
115	HF^-	hydrogen fluoride anion	²Σ	C_∞v
116	HF⁺	hydrogen fluoride cation	²Π	C_∞v
117	HCl	Hydrogen chloride	¹Σ	C_∞v
118	HCl^-	hydrogen chloride anion	²Σ	C_∞v
119	HCl⁺	hydrogen chloride cation	²Π	C_∞v
120	HBr	hydrogen bromide	¹Σ	C_∞v
121	HBr^-	hydrogen bromide anion	²Σ	C_∞v
122	HBr⁺	hydrogen bromide cation	²Π	C_∞v
123	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
124	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
125	Ne	Neon atom
126	Kr	Krypton atom	¹S	K_h
127	Kr⁺	Krypton cation	²P	K_h
128	HeLi⁺	Helium Lithium cation
129	ArH⁺	Argon hydride cation	¹Σ	C_∞v
130	KrH⁺	Protonated Krypton	¹Σ	C_∞v
131	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
132	NaLi	lithium sodium	¹Σ	C_∞v
133	Na₂	Sodium diatomic	¹Σ_g	D_∞h
134	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
135	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
136	LiAl	Lithium Aluminum
137	NaAl	Sodium aluminum	¹Σ	C_∞v
138	BGa	Boron Gallium	³Σ	C_∞v
139	AlGa	Aluminum Gallium	³Σ	C_∞v
140	AlGa	Aluminum Gallium	¹Σ	C_∞v
141	HBBH	Diborane(2)	³Σ_G	D_∞h
142	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
143	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
144	B₂H₆	Diborane	¹A_g	D_2h
145	B₂H₆⁺	Diborane cation
146	CaC	Calcium monocarbide
147	BSi	Boron silicide	⁴Σ	C_∞v
148	BSi	Boron silicide	²Σ	C_∞v
149	GeC	Germanium monocarbide	¹Σ	C_∞v
150	SiGe	Silicon Germanium
151	C₂H	Ethynyl radical	²Σ	C_∞v
152	C₂H^-	Ethynyl anion	¹Σ	C_∞v
153	C₂H₂	Acetylene	¹Σ_g	D_∞h
154	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
155	C₂H₂⁺	acetylene cation
156	H₂CC^-	vinylidene anion
157	HCCH^-	acetylene anion
158	HCCH^-	acetylene anion
159	Si₂H₂	disilyne
160	Si₂H₂	disilyne
161	Si₂H₂	disilyne
162	Si₂H₂	disilyne
163	CH₃Li	methyl lithium	¹A₁	C_3v
164	CH₂BH	methyleneborane	¹A₁	C_2v
165	C₂H₃	vinyl	²A^'	C_s
166	C₂H₃^-	vinyl anion	¹A^'	C_s
167	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
168	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
169	C₂H₄	Ethylene	¹A_g	D_2h
170	C₂H₄⁺	Ethylene cation	²B₃	D₂
171	Si₂H₄	Disilene
172	Si₂H₄	Disilene
173	Si₂H₄	Disilene
174	CH₃BH₂	methylborane	¹A^'	C_s
175	C₂H₅	Ethyl radical	²A^'	C_s
176	C₂H₆	Ethane	¹A_1g	D_3d
177	Si₂H₆	disilane	¹E_u	D_3d
178	LiN	Lithium Nitride	³Σ	C_∞v
179	LiP	Lithium monophosphide
180	LiP	Lithium monophosphide
181	MgN	Magnesium Nitride
182	MgN	Magnesium Nitride
183	BP	Boron monophosphide	³Π	C_∞v
184	BP	Boron monophosphide	¹Σ	C_∞v
185	GaP	Gallium monophosphide	³Σ	C_∞v
186	GaP	Gallium monophosphide	¹Σ	C_∞v
187	GaAs	Gallium arsenide	³Π
188	GaAs	Gallium arsenide	¹Σ
189	CN	Cyano radical	²Σ	C_∞v
190	SiP	Silicon monophosphide	²Π	C_∞v
191	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
192	N₂	Nitrogen diatomic
193	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
194	PN	Phosphorus mononitride	¹Σ	C_∞v
195	HCN	Hydrogen cyanide	¹Σ	C_∞v
196	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
197	HNC⁺	hydrogen isocyanide cation
198	HCP⁺	Phosphaethyne cation
199	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
200	LiNH₂	lithium amide
201	HBNH	Boranimine	¹Σ	C_∞v
202	H₂NN	Isodiazene
203	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
204	CH₂NH	Methanimine	¹A^'	C_s
205	CH₂NH⁺	Methanimine cation
206	CHNH₂	aminomethylene
207	CHNH₂⁺	Aminocarbene cation
208	BH₂NH₂	Boranamine
209	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
210	N₂H₄	Hydrazine	¹A	C₂
211	CH₃NH₂	methyl amine	¹A^'	C_s
212	SiH₃NH₂	Silane, amino
213	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
214	BH₃PH₃	borane phosphine
215	BH₃NH₃	borane ammonia	¹A₁	C_3v
216	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
217	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
218	N₂H₇⁺	ammonia ammonium dimer
219	LiSe	Lithium monoselenide
220	CaO	Calcium monoxide	¹Σ	C_∞v
221	BO	boron monoxide	²Σ	C_∞v
222	GaO	Gallium monoxide	²Σ	C_∞v
223	GaS	Gallium monosulfide
224	CO	Carbon monoxide	¹Σ	C_∞v
225	CO^-	carbon monoxide anion	²Π	C_∞v
226	CO⁺	carbon monoxide cation	²Σ	C_∞v
227	SiO	Silicon monoxide	¹Σ	C_∞v
228	SiS	silicon monosulfide	¹Σ	C_∞v
229	CSe	Carbon monoselenide	¹Σ	C_∞v
230	GeO	Germanium monoxide	¹Σ	C_∞v
231	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
232	GeS	Germanium monosulfide	¹Σ	C_∞v
233	SiSe	Silicon Monoselenide
234	SiSe⁺	Silicon Monoselenide cation
235	GeSe	Germanium monoselenide
236	NO	Nitric oxide	²Π	C_∞v
237	NO^-	nitric oxide anion	³Σ	C_∞v
238	NO⁺	nitric oxide cation	¹Σ	C_∞v
239	NS	Mononitrogen monosulfide	²Π	C_∞v
240	PO	Phosphorus monoxide	²Π	C_∞v
241	PS	phosphorus sulfide	²Σ	C_∞v
242	NSe	Nitrogen monoselenide	²Π	C_∞v
243	AsS	Arsenic monosulfide	²Π	C_∞v
244	PSe	Phosphorus monoselenide	²Π	C_∞v
245	AsSe	Arsenic monoselenide	²Π	C_∞v
246	O₂	Oxygen diatomic	³Σ_g	D_∞h
247	O₂^-	oxygen diatomic anion	²Π	D_∞h
248	O₂^--	dioxygen dianion
249	SO	Sulfur monoxide	³Σ	C_∞v
250	SO	Sulfur monoxide	¹Σ	C_∞v
251	SO⁺	sulfur monoxide cation	²Π	C_∞v
252	S₂	Sulfur diatomic	³Σ_g	D_∞h
253	SeO	Selenium monoxide	³Σ	C_∞v
254	Se₂	Selenium diatomic	³Σ_g	D_∞h
255	LiOH	lithium hydroxide	¹Σ	C_∞v
256	BeOH	beryllium monohydroxide	²A^'	C_s
257	HBO	Boron hydride oxide	¹Σ	C_∞v
258	HBS	hydrogen boron sulfide	¹Σ	C_∞v
259	COH	Hydroxymethylidyne
260	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
261	HCO	Formyl radical	²A^'	C_s
262	HCO^-	formyl anion	¹A^'	C_s
263	HCO⁺	Formyl cation	¹Σ	C_∞v
264	HNO	Nitrosyl hydride	¹A^'	C_s
265	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
266	NOH	Hydroxyimidogen	³A^"	C_s
267	NOH⁺	O-protonated nitric oxide	²A^'	C_s
268	HO₂⁺	Hydroperoxy cation	³A^"	C_s
269	HSO⁺	Sulfur Monoxide, S-protonated
270	SOH	Sulfur Hydroxide
271	SOH⁺	Sulfur Monoxide, protonated
272	H₂CO	Formaldehyde	¹A₁	C_2v
273	H₂CO^-	formaldehyde anion	²A^'	C_s
274	H₂CO^-	formaldehyde anion
275	H₂CO⁺	formaldehyde cation	²B₂	C_2v
276	H₂CS	Thioformaldehyde	¹A₁	C_2v
277	H₂CS^-	thioformaldehyde anion
278	H₂CS^-	thioformaldehyde anion
279	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
280	H₂CSe	Selenoformaldehyde
281	H₂O₂	Hydrogen peroxide	¹A	C₂
282	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
283	H₂OO	water oxide
284	HOSH	hydrogen thioperoxide
285	H₂S₂	Disulfane	¹A	C₂
286	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
287	H₂Se₂	hydrogen diselenide
288	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
289	CH₃O^-	methoxy anion	¹A₁	C_3v
290	CH₃O⁺	Methoxy cation	³A₁	C_3v
291	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
292	NH₂OH	hydroxylamine	¹A^'	C_s
293	NH₂OH⁺	Hydroxylamine cation
294	NH₂SH	Thiohydroxylamine
295	CH₃OH	Methyl alcohol	¹A^'	C_s
296	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
297	CH₃SH	Methanethiol	¹A^'	C_s
298	CH₃SH⁺	Methanethiol cation	²A^"	C_s
299	SiH₃OH	silanol
300	NH₂OH₂⁺	protonated hydroxylamine
301	NH₃OH⁺	N-protonated hydroxylamine
302	H₂OH₂O	water dimer	¹A^'	C_s
303	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
304	LiF	lithium fluoride	¹Σ	C_∞v
305	LiCl	lithium chloride	¹Σ	C_∞v
306	NaF⁺	sodium fluoride cation	²Σ	C_∞v
307	LiBr	Lithium Bromide	¹Σ	C_∞v
308	LiF⁺	lithium fluoride cation	²Π	C_∞v
309	ZnF	Zinc monofluoride	²Σ	C_∞v
310	CaBr	Calcium monobromide
311	BF	Boron monofluoride	¹Σ	C_∞v
312	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
313	GaF	Gallium monofluoride	¹Σ	C_∞v
314	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
315	AlBr	Aluminum monobromide
316	GaCl	Gallium monochloride	¹Σ_G	C_∞v
317	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
318	GaBr	Gallium monobromide
319	CF	Fluoromethylidyne	²Π	C_∞v
320	SiF	silicon monofluoride	²Π	C_∞v
321	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
322	SiCl	Clorosilylidyne	²Π	C_∞v
323	CBr	Carbon monobromide	²Π	C_∞v
324	GeF	Germanium monofluoride	²Π	C_∞v
325	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
326	GeCl	Germanium monochloride	²Π	C_∞v
327	GeCl⁺	Germanium monochloride cation
328	SiBr	Silicon monobromide	²Π	C_∞v
329	SiBr⁺	Silicon monobromide cation
330	NCl	nitrogen monochloride	³Σ	C_∞v
331	AsCl	Arsenic monochloride	³Σ	C_∞v
332	PBr	Phosphorus monobromide
333	ClO	Monochlorine monoxide	²Π	C_∞v
334	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
335	SF	Monosulfur monofluoride	²Π	C_∞v
336	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
337	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
338	BrO	Bromine monoxide	²Π	C_∞v
339	BrO⁺	Bromine monoxide cation
340	SBr	Sulfur monobromide radical
341	SBr⁺	Sulfur monobromide cation
342	SeCl	Selenium monochloride	²Π	C_∞v
343	SeBr	Selenium monobromide
344	BrCl	Bromine monochloride	¹Σ	C_∞v
345	F₂	Fluorine diatomic	¹Σ_g	D_∞h
346	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
347	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
348	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
349	ClF⁺	clorine monofluoride cation	²Π	C_∞v
350	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
351	BrF	Bromine monofluoride	¹Σ	C_∞v
352	Br₂	Bromine diatomic	¹Σ_g	D_∞h
353	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
354	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
355	HCF	Fluoromethylene	¹A^'	C_s
356	HCF	Fluoromethylene	³A^"	C_s
357	HSiF	fluorosilylene
358	HSiCl	Chlorosilylene
359	HSiBr	monobromosilylene
360	HOF	Hypofluorous acid	¹A^'	C_s
361	HOCl	hypochlorous acid	¹A^'	C_s
362	HOCl⁺	hypochlorous acid cation
363	F₂H⁺	Fluorine, protonated	¹A^'	C_s
364	ClFH⁺	Chlorine fluoride, F-protonated
365	FClH⁺	Chlorine fluoride, Cl-protonated
366	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
367	CH₂Br	bromomethyl radical
368	CH₂F	fluoromethyl radical	²A	C_s
369	CH₂F⁺	fluoromethyl cation
370	CH₂Cl⁺	chloromethyl cation
371	CH₂Cl	chloromethyl radical	²A^'	C_s
372	CH₂Cl	chloromethyl radical	²B₁	C_2v
373	NH₂Cl	chloramine	¹A^'	C_s
374	CH₃F⁺	methyl fluoride cation
375	CH₃F	Methyl fluoride	¹A₁	C_3v
376	CH₃Cl	Methyl chloride	¹A₁	C_3v
377	CH₃Cl⁺	Methyl chloride cation
378	SiH₃F	monofluorosilane	¹A₁	C_3v
379	SiH₃Cl	chlorosilane	¹A₁	C₁
380	CH₃Br	methyl bromide	¹A₁	C_3v
381	GeH₃F	monofluorogermane
382	GeH₃Cl	monochlorogermane
383	NH₃Cl⁺	protonated monochloroammonia
384	CH₃ClH⁺	methyl chloride, protonated
385	NH₄Cl	Ammonium chloride
386	LiNe⁺	Lithium Neon cation
387	Ar₂	Argon diatomic	¹S_g	D_∞h
388	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
389	C₃	carbon trimer	¹Σ_g	D_∞h
390	C₃	carbon trimer	¹A₁	C_2v
391	SiC₂	Silicon dicarbide
392	C₃H₄	cyclopropene	¹A₁	C_2v
393	CH₂CCH₂	allene	¹A₁	D_2d
394	CH₃CCH	propyne	¹A^'	C_3v
395	C₃H₆	Cyclopropane	¹A₁^'	D_3h
396	CH₂CHCH₃	Propene	¹A^'	C_s
397	C₃H₇	n-Propyl radical	²A^"	C₁
398	C₃H₇⁺	cyclopropane, protonated
399	CH₃CHCH₃	Isopropyl radical	²A	C₂
400	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
401	C₃H₈	Propane	¹A₁	C_2v
402	Si₃H₈	trisilane
403	LiCN	lithium cyanide	¹Σ	C*V LiCN
404	ZnCN	Zinc monocyanide	²Σ	C_∞v
405	ZnNC	Zinc isocyanide	²Σ	C_∞v
406	AlCN	Aluminum monocyanide
407	AlNC	Aluminum isocyanide
408	CNN	Diazocarbene
409	N₃	azide radical	²Π_g	D_∞h
410	N₃⁺	azide cation	³Σ	C_∞v
411	HN₃	hydrogen azide	¹A^'	C_s
412	HN₃⁺	Hydrazoic acid cation
413	HNCNH	diiminomethane	¹A	C₂
414	HNNNH⁺	1,2-Triazadienium
415	NH₂NN⁺	hydrazoic acid, protonated
416	CH₃CN	Acetonitrile	¹A₁	C_3v
417	HCNCH₂⁺	2H-Azirine cation
418	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
419	NH₂CNH⁺	cyanamide, cn protonated
420	NH₃CN⁺	cyanamide, amine protonated
421	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
422	CH₃CH₂NH₂	Ethylamine
423	Li₂O	dilithium oxide	¹Σ_g	D_∞h
424	Na₂O	disodium monoxide	¹Σ_g	Linear
425	Na₂O	disodium monoxide	¹A₁	C_2v
426	Na₂S	Sodium sulfide
427	Na₂S	Sodium sulfide
428	LiO₂	Lithium dioxide
429	NaO₂	Sodium superoxide
430	NCO	isocyanato radical	²Π	C_∞v
431	N₂O	Nitrous oxide	¹Σ	C_∞v
432	CO₂	Carbon dioxide	¹Σ_g	D_∞h
433	OCS	Carbonyl sulfide	¹Σ	C_∞v
434	CS₂	Carbon disulfide	¹Σ_g	D_∞h
435	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
436	OCSe	Carbonyl selenide	¹Σ	C_∞v
437	SCSe	Carbon sulfide selenide
438	NO₂	Nitrogen dioxide	²A₁	C_2v
439	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
440	NSO	sulfinyl amidogen
441	SNO	Nitrogen oxide sulfide
442	O₃	Ozone	¹A₁	C_s
443	SO₂	Sulfur dioxide	¹A₁	C_2v
444	SSO	Disulfur monoxide	¹A^'	C_s
445	S₃	Sulfur trimer	¹A₁	C_2v
446	S₃	Sulfur trimer
447	SeO₂	Selenium dioxide	¹A₁	C_2v
448	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
449	HCCO	ketenyl radical	²Π	C_∞v
450	HCCO	ketenyl radical	²A^"	C_s
451	HCNO	fulminic acid	¹Σ	C_∞v
452	HOCO	Hydrocarboxyl radical	¹A^'	cis
453	HOCO	Hydrocarboxyl radical	¹A^'	trans
454	O₃H⁺	protonated ozone	¹A^'	C_s
455	O₃H⁺	protonated ozone
456	C₂H₂O	Oxirene	¹A₁	C_2v
457	CH₂CO	Ketene	¹A₁	C_2v
458	CH₂CS	Thioketene
459	Be(OH)₂	Beryllium hydroxide
460	H₂COO	Dioxymethyl radical	²A^'	C_s
461	H₂COO⁺	dioxymethyl cation	²A^'	C_s
462	HCOOH	Formic acid	¹A^'	C_s
463	HCOOH	Formic acid
464	BH₃CO	Borane carbonyl	¹A₁	C_3v
465	CH₂COH⁺	ketene, protonated
466	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
467	NHCHSH	Methanimidothioic acid
468	C₂H₄O	Ethylene oxide	¹A₁	C_2v
469	C₂H₄O⁺	ethylene oxide cation
470	CH₃CHO	Acetaldehyde	¹A^'	C_s
471	CH₃CHO⁺	acetaldehyde cation
472	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
473	C₂H₄S	Thiirane	¹A₁	C_2v
474	CH₂CHSH	Ethenethiol
475	NH₂CHOH⁺	Formamide, O-protonated
476	CH₃SSH	Hydrogen methyl disulfide
477	HSCH₂SH	Methanedithiol
478	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
479	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
480	CH₃CH₂OH	Ethanol	¹A^'	C_s
481	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
482	CH₃CH₂SH	ethanethiol	¹A^'	C_s
483	CH₃CH₂SH	ethanethiol	¹A	C₁
484	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
485	CH₃SCH₃⁺	dimethyl sulfide cation
486	CNF	iso cyanogen fluoride	¹Σ	C_∞v
487	BrCN	Cyanogen bromide	¹Σ	C_∞v
488	FBO	Boron monofluoride monoxide
489	BeBr₂	Beryllium bromide
490	BF₂	Boron difluoride radical	²A₁	C_2v
491	FNO	Nitrosyl fluoride	¹A^'	C_s
492	ClNO	Nitrosyl chloride	¹A^'	C_s
493	FNS	Thionitrosyl fluoride	¹A^'	C_s
494	FSN	Thiazyl fluoride	¹A^'	C_s
495	OPCl	Phosphorus oxychloride
496	CF₂	Difluoromethylene	¹A₁	D_∞h
497	CFCl	chlorofluoromethylene	¹A^'	C_s
498	SiF₂	Silicon difluoride	¹A₁	C_2v
499	GeCl₂	Germanium dichloride	¹A₁	C_2v
500	FOO⁺	Fluorine dioxide cation

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

H₂O⁺

water cation

²B₁

C_2v

HDO

Water-d1

¹A₁

C_2v

H₂S

Hydrogen sulfide

¹A₁

C_2v

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

100

H₃O⁺

hydronium cation

¹A₁

C_3v

101

H₃S⁺

Sulfonium cation

¹A₁

C_3v

102

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

103

Fluorine atom

²P

K_h

104

F^-

Fluorine atom anion

¹S

K_h

105

F⁺

Fluorine atom cation

³S

K_h

106

F⁺

Fluorine atom cation

¹D

K_h

107

Chlorine atom

²P

K_h

108

Cl^-

Chlorine atom anion

¹S

K_h

109

Cl⁺

Chlorine atom cation

³P

K_h

110

Cl⁺

Chlorine atom cation

¹D

K_h

111

Bromine atom

²P

K_h

112

Br^-

Bromine atom anion

¹S

K_h

113

Br⁺

Bromine atom cation

³P

K_h

114

Hydrogen fluoride

¹Σ

C_∞v

115

HF^-

hydrogen fluoride anion

²Σ

C_∞v

116

HF⁺

hydrogen fluoride cation

²Π

C_∞v

117

HCl

Hydrogen chloride

¹Σ

C_∞v

118

HCl^-

hydrogen chloride anion

²Σ

C_∞v

119

HCl⁺

hydrogen chloride cation

²Π

C_∞v

120

HBr

hydrogen bromide

¹Σ

C_∞v

121

HBr^-

hydrogen bromide anion

²Σ

C_∞v

122

HBr⁺

hydrogen bromide cation

²Π

C_∞v

123

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

124

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

125

Neon atom

126

Krypton atom

¹S

K_h

127

Kr⁺

Krypton cation

²P

K_h

128

HeLi⁺

Helium Lithium cation

129

ArH⁺

Argon hydride cation

¹Σ

C_∞v

130

KrH⁺

Protonated Krypton

¹Σ

C_∞v

131

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

132

NaLi

lithium sodium

¹Σ

C_∞v

133

Na₂

Sodium diatomic

¹Σ_g

D_∞h

134

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

135

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

136

LiAl

Lithium Aluminum

137

NaAl

Sodium aluminum

¹Σ

C_∞v

138

BGa

Boron Gallium

³Σ

C_∞v

139

AlGa

Aluminum Gallium

³Σ

C_∞v

140

AlGa

Aluminum Gallium

¹Σ

C_∞v

141

HBBH

Diborane(2)

³Σ_G

D_∞h

142

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

143

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

144

B₂H₆

Diborane

¹A_g

D_2h

145

B₂H₆⁺

Diborane cation

146

CaC

Calcium monocarbide

147

BSi

Boron silicide

⁴Σ

C_∞v

148

BSi

Boron silicide

²Σ

C_∞v

149

GeC

Germanium monocarbide

¹Σ

C_∞v

150

SiGe

Silicon Germanium

151

C₂H

Ethynyl radical

²Σ

C_∞v

152

C₂H^-

Ethynyl anion

¹Σ

C_∞v

153

C₂H₂

Acetylene

¹Σ_g

D_∞h

154

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

155

C₂H₂⁺

acetylene cation

156

H₂CC^-

vinylidene anion

157

HCCH^-

acetylene anion

158

HCCH^-

acetylene anion

159

Si₂H₂

disilyne

160

Si₂H₂

disilyne

161

Si₂H₂

disilyne

162

Si₂H₂

disilyne

163

CH₃Li

methyl lithium

¹A₁

C_3v

164

CH₂BH

methyleneborane

¹A₁

C_2v

165

C₂H₃

vinyl

²A^'

C_s

166

C₂H₃^-

vinyl anion

¹A^'

C_s

167

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

168

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

169

C₂H₄

Ethylene

¹A_g

D_2h

170

C₂H₄⁺

Ethylene cation

²B₃

D₂

171

Si₂H₄

Disilene

172

Si₂H₄

Disilene

173

Si₂H₄

Disilene

174

CH₃BH₂

methylborane

¹A^'

C_s

175

C₂H₅

Ethyl radical

²A^'

C_s

176

C₂H₆

Ethane

¹A_1g

D_3d

177

Si₂H₆

disilane

¹E_u

D_3d

178

LiN

Lithium Nitride

³Σ

C_∞v

179

LiP

Lithium monophosphide

180

LiP

Lithium monophosphide

181

MgN

Magnesium Nitride

182

MgN

Magnesium Nitride

183

Boron monophosphide

³Π

C_∞v

184

Boron monophosphide

¹Σ

C_∞v

185

GaP

Gallium monophosphide

³Σ

C_∞v

186

GaP

Gallium monophosphide

¹Σ

C_∞v

187

GaAs

Gallium arsenide

³Π

188

GaAs

Gallium arsenide

¹Σ

189

Cyano radical

²Σ

C_∞v

190

SiP

Silicon monophosphide

²Π

C_∞v

191

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

192

N₂

Nitrogen diatomic

193

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

194

Phosphorus mononitride

¹Σ

C_∞v

195

HCN

Hydrogen cyanide

¹Σ

C_∞v

196

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

197

HNC⁺

hydrogen isocyanide cation

198

HCP⁺

Phosphaethyne cation

199

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

200

LiNH₂

lithium amide

201

HBNH

Boranimine

¹Σ

C_∞v

202

H₂NN

Isodiazene

203

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

204

CH₂NH

Methanimine

¹A^'

C_s

205

CH₂NH⁺

Methanimine cation

206

CHNH₂

aminomethylene

207

CHNH₂⁺

Aminocarbene cation

208

BH₂NH₂

Boranamine

209

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

210

N₂H₄

Hydrazine

¹A

C₂

211

CH₃NH₂

methyl amine

¹A^'

C_s

212

SiH₃NH₂

Silane, amino

213

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

214

BH₃PH₃

borane phosphine

215

BH₃NH₃

borane ammonia

¹A₁

C_3v

216

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

217

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

218

N₂H₇⁺

ammonia ammonium dimer

219

LiSe

Lithium monoselenide

220

CaO

Calcium monoxide

¹Σ

C_∞v

221

boron monoxide

²Σ

C_∞v

222

GaO

Gallium monoxide

²Σ

C_∞v

223

GaS

Gallium monosulfide

224

Carbon monoxide

¹Σ

C_∞v

225

CO^-

carbon monoxide anion

²Π

C_∞v

226

CO⁺

carbon monoxide cation

²Σ

C_∞v

227

SiO

Silicon monoxide

¹Σ

C_∞v

228

SiS

silicon monosulfide

¹Σ

C_∞v

229

CSe

Carbon monoselenide

¹Σ

C_∞v

230

GeO

Germanium monoxide

¹Σ

C_∞v

231

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

232

GeS

Germanium monosulfide

¹Σ

C_∞v

233

SiSe

Silicon Monoselenide

234

SiSe⁺

Silicon Monoselenide cation

235

GeSe

Germanium monoselenide

236

Nitric oxide

²Π

C_∞v

237

NO^-

nitric oxide anion

³Σ

C_∞v

238

NO⁺

nitric oxide cation

¹Σ

C_∞v

239

Mononitrogen monosulfide

²Π

C_∞v

240

Phosphorus monoxide

²Π

C_∞v

241

phosphorus sulfide

²Σ

C_∞v

242

NSe

Nitrogen monoselenide

²Π

C_∞v

243

AsS

Arsenic monosulfide

²Π

C_∞v

244

PSe

Phosphorus monoselenide

²Π

C_∞v

245

AsSe

Arsenic monoselenide

²Π

C_∞v

246

O₂

Oxygen diatomic

³Σ_g

D_∞h

247

O₂^-

oxygen diatomic anion

²Π

D_∞h

248

O₂^--

dioxygen dianion

249

Sulfur monoxide

³Σ

C_∞v

250

Sulfur monoxide

¹Σ

C_∞v

251

SO⁺

sulfur monoxide cation

²Π

C_∞v

252

S₂

Sulfur diatomic

³Σ_g

D_∞h

253

SeO

Selenium monoxide

³Σ

C_∞v

254

Se₂

Selenium diatomic

³Σ_g

D_∞h

255

LiOH

lithium hydroxide

¹Σ

C_∞v

256

BeOH

beryllium monohydroxide

²A^'

C_s

257

HBO

Boron hydride oxide

¹Σ

C_∞v

258

HBS

hydrogen boron sulfide

¹Σ

C_∞v

259

COH

Hydroxymethylidyne

260

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

261

HCO

Formyl radical

²A^'

C_s

262

HCO^-

formyl anion

¹A^'

C_s

263

HCO⁺

Formyl cation

¹Σ

C_∞v

264

HNO

Nitrosyl hydride

¹A^'

C_s

265

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

266

NOH

Hydroxyimidogen

³A^"

C_s

267

NOH⁺

O-protonated nitric oxide

²A^'

C_s

268

HO₂⁺

Hydroperoxy cation

³A^"

C_s

269

HSO⁺

Sulfur Monoxide, S-protonated

270

SOH

Sulfur Hydroxide

271

SOH⁺

Sulfur Monoxide, protonated

272

H₂CO

Formaldehyde

¹A₁

C_2v

273

H₂CO^-

formaldehyde anion

²A^'

C_s

274

H₂CO^-

formaldehyde anion

275

H₂CO⁺

formaldehyde cation

²B₂

C_2v

276

H₂CS

Thioformaldehyde

¹A₁

C_2v

277

H₂CS^-

thioformaldehyde anion

278

H₂CS^-

thioformaldehyde anion

279

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

280

H₂CSe

Selenoformaldehyde

281

H₂O₂

Hydrogen peroxide

¹A

C₂

282

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

283

H₂OO

water oxide

284

HOSH

hydrogen thioperoxide

285

H₂S₂

Disulfane

¹A

C₂

286

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

287

H₂Se₂

hydrogen diselenide

288

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

289

CH₃O^-

methoxy anion

¹A₁

C_3v

290

CH₃O⁺

Methoxy cation

³A₁

C_3v

291

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

292

NH₂OH

hydroxylamine

¹A^'

C_s

293

NH₂OH⁺

Hydroxylamine cation

294

NH₂SH

Thiohydroxylamine

295

CH₃OH

Methyl alcohol

¹A^'

C_s

296

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

297

CH₃SH

Methanethiol

¹A^'

C_s

298

CH₃SH⁺

Methanethiol cation

²A^"

C_s

299

SiH₃OH

silanol

300

NH₂OH₂⁺

protonated hydroxylamine

301

NH₃OH⁺

N-protonated hydroxylamine

302

H₂OH₂O

water dimer

¹A^'

C_s

303

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

304

LiF

lithium fluoride

¹Σ

C_∞v

305

LiCl

lithium chloride

¹Σ

C_∞v

306

NaF⁺

sodium fluoride cation

²Σ

C_∞v

307

LiBr

Lithium Bromide

¹Σ

C_∞v

308

LiF⁺

lithium fluoride cation

²Π

C_∞v

309

ZnF

Zinc monofluoride

²Σ

C_∞v

310

CaBr

Calcium monobromide

311

Boron monofluoride

¹Σ

C_∞v

312

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

313

GaF

Gallium monofluoride

¹Σ

C_∞v

314

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

315

AlBr

Aluminum monobromide

316

GaCl

Gallium monochloride

¹Σ_G

C_∞v

317

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

318

GaBr

Gallium monobromide

319

Fluoromethylidyne

²Π

C_∞v

320

SiF

silicon monofluoride

²Π

C_∞v

321

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

322

SiCl

Clorosilylidyne

²Π

C_∞v

323

CBr

Carbon monobromide

²Π

C_∞v

324

GeF

Germanium monofluoride

²Π

C_∞v

325

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

326

GeCl

Germanium monochloride

²Π

C_∞v

327

GeCl⁺

Germanium monochloride cation

328

SiBr

Silicon monobromide

²Π

C_∞v

329

SiBr⁺

Silicon monobromide cation

330

NCl

nitrogen monochloride

³Σ

C_∞v

331

AsCl

Arsenic monochloride

³Σ

C_∞v

332

PBr

Phosphorus monobromide

333

ClO

Monochlorine monoxide

²Π

C_∞v

334

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

335

Monosulfur monofluoride

²Π

C_∞v

336

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

337

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

338

BrO

Bromine monoxide

²Π

C_∞v

339

BrO⁺

Bromine monoxide cation

340

SBr

Sulfur monobromide radical

341

SBr⁺

Sulfur monobromide cation

342

SeCl

Selenium monochloride

²Π

C_∞v

343

SeBr

Selenium monobromide

344

BrCl

Bromine monochloride

¹Σ

C_∞v

345

F₂

Fluorine diatomic

¹Σ_g

D_∞h

346

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

347

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

348

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

349

ClF⁺

clorine monofluoride cation

²Π

C_∞v

350

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

351

BrF

Bromine monofluoride

¹Σ

C_∞v

352

Br₂

Bromine diatomic

¹Σ_g

D_∞h

353

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

354

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

355

HCF

Fluoromethylene

¹A^'

C_s

356

HCF

Fluoromethylene

³A^"

C_s

357

HSiF

fluorosilylene

358

HSiCl

Chlorosilylene

359

HSiBr

monobromosilylene

360

HOF

Hypofluorous acid

¹A^'

C_s

361

HOCl

hypochlorous acid

¹A^'

C_s

362

HOCl⁺

hypochlorous acid cation

363

F₂H⁺

Fluorine, protonated

¹A^'

C_s

364

ClFH⁺

Chlorine fluoride, F-protonated

365

FClH⁺

Chlorine fluoride, Cl-protonated

366

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

367

CH₂Br

bromomethyl radical

368

CH₂F

fluoromethyl radical

²A

C_s

369

CH₂F⁺

fluoromethyl cation

370

CH₂Cl⁺

chloromethyl cation

371

CH₂Cl

chloromethyl radical

²A^'

C_s

372

CH₂Cl

chloromethyl radical

²B₁

C_2v

373

NH₂Cl

chloramine

¹A^'

C_s

374

CH₃F⁺

methyl fluoride cation

375

CH₃F

Methyl fluoride

¹A₁

C_3v

376

CH₃Cl

Methyl chloride

¹A₁

C_3v

377

CH₃Cl⁺

Methyl chloride cation

378

SiH₃F

monofluorosilane

¹A₁

C_3v

379

SiH₃Cl

chlorosilane

¹A₁

C₁

380

CH₃Br

methyl bromide

¹A₁

C_3v

381

GeH₃F

monofluorogermane

382

GeH₃Cl

monochlorogermane

383

NH₃Cl⁺

protonated monochloroammonia

384

CH₃ClH⁺

methyl chloride, protonated

385

NH₄Cl

Ammonium chloride

386

LiNe⁺

Lithium Neon cation

387

Ar₂

Argon diatomic

¹S_g

D_∞h

388

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

389

C₃

carbon trimer

¹Σ_g

D_∞h

390

C₃

carbon trimer

¹A₁

C_2v

391

SiC₂

Silicon dicarbide

392

C₃H₄

cyclopropene

¹A₁

C_2v

393

CH₂CCH₂

allene

¹A₁

D_2d

394

CH₃CCH

propyne

¹A^'

C_3v

395

C₃H₆

Cyclopropane

¹A₁^'

D_3h

396

CH₂CHCH₃

Propene

¹A^'

C_s

397

C₃H₇

n-Propyl radical

²A^"

C₁

398

C₃H₇⁺

cyclopropane, protonated

399

CH₃CHCH₃

Isopropyl radical

²A

C₂

400

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

401

C₃H₈

Propane

¹A₁

C_2v

402

Si₃H₈

trisilane

403

LiCN

lithium cyanide

¹Σ

C*V LiCN

404

ZnCN

Zinc monocyanide

²Σ

C_∞v

405

ZnNC

Zinc isocyanide

²Σ

C_∞v

406

AlCN

Aluminum monocyanide

407

AlNC

Aluminum isocyanide

408

CNN

Diazocarbene

409

N₃

azide radical

²Π_g

D_∞h

410

N₃⁺

azide cation

³Σ

C_∞v

411

HN₃

hydrogen azide

¹A^'

C_s

412

HN₃⁺

Hydrazoic acid cation

413

HNCNH

diiminomethane

¹A

C₂

414

HNNNH⁺

1,2-Triazadienium

415

NH₂NN⁺

hydrazoic acid, protonated

416

CH₃CN

Acetonitrile

¹A₁

C_3v

417

HCNCH₂⁺

2H-Azirine cation

418

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

419

NH₂CNH⁺

cyanamide, cn protonated

420

NH₃CN⁺

cyanamide, amine protonated

421

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

422

CH₃CH₂NH₂

Ethylamine

423

Li₂O

dilithium oxide

¹Σ_g

D_∞h

424

Na₂O

disodium monoxide

¹Σ_g

Linear

425

Na₂O

disodium monoxide

¹A₁

C_2v

426

Na₂S

Sodium sulfide

427

Na₂S

Sodium sulfide

428

LiO₂

Lithium dioxide

429

NaO₂

Sodium superoxide

430

NCO

isocyanato radical

²Π

C_∞v

431

N₂O

Nitrous oxide

¹Σ

C_∞v

432

CO₂

Carbon dioxide

¹Σ_g

D_∞h

433

OCS

Carbonyl sulfide

¹Σ

C_∞v

434

CS₂

Carbon disulfide

¹Σ_g

D_∞h

435

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

436

OCSe

Carbonyl selenide

¹Σ

C_∞v

437

SCSe

Carbon sulfide selenide

438

NO₂

Nitrogen dioxide

²A₁

C_2v

439

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

440

NSO

sulfinyl amidogen

441

SNO

Nitrogen oxide sulfide

442

O₃

Ozone

¹A₁

C_s

443

SO₂

Sulfur dioxide

¹A₁

C_2v

444

SSO

Disulfur monoxide

¹A^'

C_s

445

S₃

Sulfur trimer

¹A₁

C_2v

446

S₃

Sulfur trimer

447

SeO₂

Selenium dioxide

¹A₁

C_2v

448

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

449

HCCO

ketenyl radical

²Π

C_∞v

450

HCCO

ketenyl radical

²A^"

C_s

451

HCNO

fulminic acid

¹Σ

C_∞v

452

HOCO

Hydrocarboxyl radical

¹A^'

cis

453

HOCO

Hydrocarboxyl radical

¹A^'

trans

454

O₃H⁺

protonated ozone

¹A^'

C_s

455

O₃H⁺

protonated ozone

456

C₂H₂O

Oxirene

¹A₁

C_2v

457

CH₂CO

Ketene

¹A₁

C_2v

458

CH₂CS

Thioketene

459

Be(OH)₂

Beryllium hydroxide

460

H₂COO

Dioxymethyl radical

²A^'

C_s

461

H₂COO⁺

dioxymethyl cation

²A^'

C_s

462

HCOOH

Formic acid

¹A^'

C_s

463

HCOOH

Formic acid

464

BH₃CO

Borane carbonyl

¹A₁

C_3v

465

CH₂COH⁺

ketene, protonated

466

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

467

NHCHSH

Methanimidothioic acid

468

C₂H₄O

Ethylene oxide

¹A₁

C_2v

469

C₂H₄O⁺

ethylene oxide cation

470

CH₃CHO

Acetaldehyde

¹A^'

C_s

471

CH₃CHO⁺

acetaldehyde cation

472

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

473

C₂H₄S

Thiirane

¹A₁

C_2v

474

CH₂CHSH

Ethenethiol

475

NH₂CHOH⁺

Formamide, O-protonated

476

CH₃SSH

Hydrogen methyl disulfide

477

HSCH₂SH

Methanedithiol

478

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

479

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

480

CH₃CH₂OH

Ethanol

¹A^'

C_s

481

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

482

CH₃CH₂SH

ethanethiol

¹A^'

C_s

483

CH₃CH₂SH

ethanethiol

¹A

C₁

484

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

485

CH₃SCH₃⁺

dimethyl sulfide cation

486

CNF

iso cyanogen fluoride

¹Σ

C_∞v

487

BrCN

Cyanogen bromide

¹Σ

C_∞v

488

FBO

Boron monofluoride monoxide

489

BeBr₂

Beryllium bromide

490

BF₂

Boron difluoride radical

²A₁

C_2v

491

FNO

Nitrosyl fluoride

¹A^'

C_s

492

ClNO

Nitrosyl chloride

¹A^'

C_s

493

FNS

Thionitrosyl fluoride

¹A^'

C_s

494

FSN

Thiazyl fluoride

¹A^'

C_s

495

OPCl

Phosphorus oxychloride

496

CF₂

Difluoromethylene

¹A₁

D_∞h

497

CFCl

chlorofluoromethylene

¹A^'

C_s

498

SiF₂

Silicon difluoride

¹A₁

C_2v

499

GeCl₂

Germanium dichloride

¹A₁

C_2v

500

FOO⁺

Fluorine dioxide cation

501

OClO

Chlorine dioxide

²B₁

D_∞h

502

OClO^-

Chlorine dioxide anion

¹A^'

C_s

503

ClSO

Sulfur chloride oxide

²A^"

C_s

504

BrOO

Bromine dioxide

505

OBrO

Bromine dioxide radical

²B₁

C_2v

506

PF₂

Phosphorus difluoride

507

PF₂⁺

Phosphorus difluoride cation

508

FClO

chlorosyl fluoride

¹A^'

C_s

509

ClOF

Chlorine hypofluorite

¹A^'

C_s

510

SF₂

sulfur difluoride

¹A₁

C_2v

511

SeF₂

Selenium difluoride

512

SeCl₂

Selenium Dichloride

513

SBr₂

Sulfur dibromide

514

SeBr₂

Selenium dibromide

515

Br₃^-

tribromide anion

516

SFCl

Sulfur chloride fluoride

517

HCCF

Fluoroacetylene

¹Σ

C_∞v

518

CHF₂

difluoromethyl radical

²A

C_s

519

CHF₂⁺

difluoromethyl cation

520

CHFCl

Chlorofluoromethyl radical

521

CHFCl⁺

Chlorofluoromethyl cation

522

CHCl₂⁺

dichloromethyl cation

523

NHF₂

difluoramine

524

NHCl₂

dichloroamine

525

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

526

SiH₂F₂

difluorosilane

527

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

528

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

529

CH₂Br₂

dibromomethane

¹A₁

C_2v

530

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

531

CH₃MgBr

Methyl Magnesium Bromide

532

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

533

CH₂FOH

fluoromethanol

534

C₂H₅Br

Ethyl bromide

¹A^'

C_s

535

C₄

Carbon tetramer

³Σ_g

D_∞h

536

C₄

Carbon tetramer

537

C₄H₄

Tetrahedrane

538

C₄H₆

1-Methylcyclopropene

¹A

C₁

539

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

540

C₂N₂

Cyanogen

¹Σ_g

D_∞h

541

As₄

Arsenic tetramer

¹A₁

T_d

542

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

543

H₂CNCN

cyanamide, methylene

544

HNCCNH

Ethenediimine

545

C₂H₅CN

ethyl cyanide

¹A^'

C_s

546

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

547

CH₇N₃

triaminomethane

548

N(SiH₃)₃

trisilylamine

549

C₃O

Tricarbon monoxide

¹Σ

C_∞v

550

ONNO

NO dimer

¹A_g

trans C2H

551

ONNO

NO dimer

¹A₁

cis C2V

552

S₂N₂

Disulfur dinitride

¹A_G

D_2h

553

SO₃

Sulfur trioxide

¹A₁^'

D_3h

554

SO₃^--

Sulfate dianion

555

S₄

Sulfur tetramer

556

S₄

Sulfur tetramer

557

S₄

Sulfur tetramer

558

HNO₃

Nitric acid

¹A^'

C_s

559

C₃H₂O

Propadienal

560

C₃H₂O

Propadienal

561

C₂H₂O₂

Ethanedial

¹A_g

C_2h

562

C₂H₃NO

Nitrosoethylene

563

CH₃NCO

methylisocyante

564

CH₃NO₂

Methane, nitro-

¹A^'

C_s

565

H₃AlO₃

Aluminum hydroxide

566

CH₂CHCHO

Acrolein

¹A^'

C_s

567

CH₂CHCHO

Acrolein

568

CH₃CH₂CHO

Propanal

¹A^'

C_s

569

CH₃COCH₃

Acetone

¹A₁

C_2v

570

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

571

C₃H₇OH

1-Propanol

572

Li₂F₂

Lithium fluoride dimer

573

CF₂O

Carbonic difluoride

¹A₁

C_2v

574

CF₂O⁺

Carbonic difluoride cation

575

BF₃⁺

boron trifluoride cation

576

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

577

BCl₃⁺

Boron Trichloride cation

578

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

579

CF₂Cl

difluorochloromethyl radical

580

CFCl₂

dichlorofluoromethyl radical

581

ClO₂F

Chloryl fluoride

¹A^'

C_s

582

SSCl₂

Thiothionyl chloride

583

NF₃

Nitrogen trifluoride

¹A₁

C_3v

584

NCl₃

nitrogen trichloride

¹A₁

C_3v

585

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

586

HClO₃

Chloric Acid

¹A^'

C_s

587

HClO₃

Chloric Acid

¹A

C₁

588

CHF₃

Methane, trifluoro-

¹A₁

C_3v

589

SiHF₃

trifluorosilane

590

CHCl₃

Chloroform

¹A₁

C_3v

591

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

592

CHFClBr

fluorochlorobromomethane

¹A

C₁

593

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

594

AsF₃H⁺

Arsenic trifluoride, protonated

595

CHBrCHBr

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

596

CHBrCHBr

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

597

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

598

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

599

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

600

CH₂CHCH₂F

Allyl Fluoride

601

CH₂CHCH₂F

Allyl Fluoride

602

CH₃CHCHF

trans-1-Fluoro-1-propene

603

CH₂FCH₂OH

2-fluoroethanol

604

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

605

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

606

B₅H₉

pentaborane9

607

C₅H₄

pentatetraene

608

C₅H₈

Bicyclo[1.1.1]pentane

609

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

610

B₂O₃

diboron trioxide

611

B₂O₃

diboron trioxide

612

C₃H₃NO

Isoxazole

¹A^'

C_s

613

C₄H₄O

Furan

¹A₁

C₂

614

CH₂CHSCHCH₂

Divinyl sulfide

615

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

616

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

617

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

618

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

619

GeF₄

Germanium tetrafluoride

¹A₁

T_d

620

CCl₄

Carbon tetrachloride

¹A₁

T_d

621

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

622

CH₂ClCCCl

1,3-dichloropropyne

623

CHCl₂CCH

3,3-dichloropropyne

624

C₂H₂N₂O

Furazan

625

C₆H₆

Benzene

¹A_1g

D_6h

626

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

627

C₃H₂O₃

vinylene carbonate

628

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

629

C₅H₆O

2H-Pyran

630

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

631

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

632

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

633

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

634

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

635

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

636

C₅H₄O₂

furfural

¹A^'

OCCO cis

637

C₅H₄O₂

furfural

¹A^'

OCCO trans

638

C₆H₁₂O

Oxepane

639

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

640

C₈H₈

cubane

¹A_1G

O_h

641

C₆H₅CHO

benzaldehyde

¹A^'

C_s

642

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

643

C₁₃H₁₀

Fluorene

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K	Potassium atom	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH	Potassium hydride	kh
28	KH⁺	Potassium hydrogen cation	kh+
29	CuH	Copper monohydride	cuh
30	Be	Beryllium atom	be
31	Be^-	Beryllium atom anion	be-
32	Be⁺	Beryllium atom cation	be+
33	Mg	Magnesium atom	mg
34	Mg^-	Magnesium atom anion	mg-
35	Mg⁺	Magnesium atom cation	mg+
36	Ca	Calcium atom	ca
37	Ca^-	Calcium atom anion	ca-
38	Ca⁺	Calcium atom cation	ca+
39	Zn	Zinc atom	zn
40	Zn^-	Zinc atom anion	zn-
41	Zn⁺	Zinc atom cation	zn+
42	BeH	beryllium monohydride	beh
43	BeH^-	berylium monohydride anion	beh-
44	BeH⁺	beryllium monohydride cation	beh+
45	MgH^-	magnesium monohydride anion	mgh-
46	MgH⁺	magnesium monohydride cation	mgh+
47	CaH	Calcium monohydride	cah
48	CaH⁺	Calcium monohydride cation	cah+
49	TiH	Titanium monohydride	tih
50	ZnH	Zinc monohydride	znh
51	BeH₂	beryllium dihydride	beh2
52	CaH₂	Calcium Hydride	cah2
53	ZnH₂	Zinc hydride	znh2
54	B	Boron atom	b
55	B^-	Boron atom anion	b-
56	B⁺	Boron atom cation	b+
57	Sc	Scandium atom	sc
58	Sc⁺	Scandium cation	sc+
59	BH	Boron monohydride	bh
60	BH^-	boron monohydride anion	bh-
61	BH⁺	boron monohydride cation	bh+
62	AlH	aluminum monohydride	alh
63	AlH^-	aluminum monohydride anion	alh-
64	AlH⁺	aluminum monohydride cation	alh+
65	ScH	Scandium monohydride	sch
66	ScH⁺	Scandium monohydride cation	sch+
67	BH₂	boron dihydride	bh2
68	BH₂^-	boron dihydride anion	bh2-
69	BH₂⁺	Boron dihydride cation	bh2+
70	AlH₂	aluminum dihydride	alh2
71	AlH₂^-	aluminum dihydride anion	alh2-
72	AlH₂⁺	aluminum dihydride cation	alh2+
73	BH₃	boron trihydride	bh3
74	BH₃^-	boron trihydride anion	bh3-
75	AlH₃	aluminum trihydride	alh3
76	AlH₃⁺	aluminum trihydride cation	alh3+
77	ScH₃	Scandium trihydride	sch3
78	GaH₃	Gallium trihydride	gah3
79	AlH₄^-	Aluminum tetrahydride anion	alh4-
80	C^-	Carbon atom anion	c-
81	C⁺	Carbon atom cation	c+
82	Si	Silicon atom	si
83	Si⁺	Silicon atom cation	si+
84	Ti	Titanium atom	ti
85	Ti^-	Titanium atom anion	ti-
86	Ti⁺	Titanium atom cation	ti+
87	Sn	Tin atom	sn
88	Sn⁺	Tin cation	sn+
89	CH^-	methylidyne anion	ch-
90	CH⁺	Methylidyne cation	ch+
91	SiH^-	silicon monohydride anion	sih-
92	CH₂	Methylene	ch2
93	CH₂⁺	methylene cation	ch2+
94	SiH₂	silicon dihydride	sih2
95	SiH₂^-	silicon dihydride anion	sih2-
96	SiH₂⁺	silicon dihydride cation	sih2+
97	GeH₂^-	germylene anion	geh2-
98	CH₃^-	methyl anion	ch3-
99	CH₃⁺	methyl cation	ch3+
100	SiH₃^-	Silyl anion	sih3-
101	CD₄	methane-d4	cd4
102	CH₂D₂	methane-d2	ch2d2
103	CH₃D	methane-d	ch3d
104	CH₄⁺	Methane cation	ch4+
105	CHD₃	methane-d3	chd3
106	SiH₄⁺	Silane cation	sih4+
107	SnH₄	Stannane	snh4
108	N^-	Nitrogen atom anion	n-
109	N⁺	Nitrogen atom cation	n+
110	P^-	Phosphorus atom anion	p-
111	P⁺	Phosphorus atom cation	p+
112	V	Vanadium atom	v
113	Sb	Antimony atom	sb
114	NH	Imidogen	nh
115	NH^-	Imidogen anion	nh-
116	NH⁺	imidogen cation	nh+
117	PH^-	phosphorus monohydride anion	ph-
118	PH⁺	phosphorus monohydride cation	ph+
119	AsH⁺	Arsenic monohydride cation	ash+
120	SbH	Antimony monohydride	sbh
121	ND₂	Amidogen-d2	nd2
122	NH₂^-	amino anion	nh2-
123	PH₂	Phosphino radical	ph2
124	PH₂^-	Phosphino anion	ph2-
125	PH₂⁺	Phosphino cation	ph2+
126	AsH₂	Arsenic dihydride	ash2
127	AsH₂⁺	Arsenic dihydride cation	ash2+
128	ND₃	Ammonia-d3	nd3
129	NH₃^-	Ammonia anion	nh3-
130	NH₃⁺	ammonia cation	nh3+
131	SbH₃	Stibine	sbh3
132	O^-	Oxygen atom anion	o-
133	O⁺	Oxygen atom cation	o+
134	Cr	Chromium atom	cr
135	Te	Tellurium atom	te
136	Te⁺	Tellurium atom cation	te+
137	DO	Hydroxyl-d	od
138	DS	Mercapto-d	ds
139	HS	Mercapto radical	hs
140	TeH	Telluryl radical	teh
141	D₂O	Deuterium oxide	d2o
142	D₂S	Hydrogen sulfide-d2	d2s
143	H₂S^-	Hydrogen sulfide anion	h2s-
144	H₂Te	Hydrogen Telluride	h2te
145	Mn	Manganese atom	mn
146	I	Iodine atom	iodine
147	I^-	Iodine atom anion	iodine-
148	I⁺	Iodine atom cation	iodine+
149	DF	Hydrofluoric acid-d	df
150	DCl	Hydrochloric acid-d	dcl
151	HI	Hydrogen iodide	hi
152	HI⁺	Hydrogen iodide cation	hi+
153	H₂F⁺	dihydrogen fluoride cation	h2f+
154	H₂I⁺	Iodonium	h2i+
155	Ne	Neon atom	ne
156	Ne^-	Neon atom anion	ne-
157	Ne⁺	Neon atom cation	ne+
158	Ar	Argon atom	ar
159	Ar^-	Argon atom anion	ar-
160	Ar⁺	Argon atom cation	ar+
161	Fe	Iron atom	fe
162	Xe	Xenon atom	xe
163	NeH	neon hydrogen	neh
164	NeH⁺	neon hydrogen cation	neh+
165	XeH⁺	Xenon, protonated	xeh+
166	Co	Cobalt atom	cobalt
167	Ni	Nickel atom	ni
168	Li₂	Lithium diatomic	li2
169	Li₂^-	lithium diatomic anion	li2-
170	Li₂⁺	lithium diatomic cation	li2+
171	NaLi^-	lithium sodium anion	lina-
172	NaLi⁺	lithium sodium cation	lina+
173	LiK	Lithium Potassium	lik
174	NaK	Sodium Potassium	nak
175	NaK⁺	Sodium Potassium diatomic cation	nak+
176	K₂	Potassium diatomic	k2
177	Cu₂	Copper diatomic	cu2
178	LiBe	Lithium Beryllium	libe
179	LiMg	Lithium magnesium	limg
180	NaBe	Sodium Beryllium	nabe
181	NaMg	Sodium Magnesium	namg
182	Be₂	Beryllium diatomic	be2
183	Be₂^-	Beryllium diatomic anion	be2-
184	Be₂⁺	Beryllium diatomic cation	be2+
185	BeMg	Beryllium Magnesium	bemg
186	Mg₂	Magnesium diatomic	mg2
187	Mg₂^-	magnesium diatomic anion	mg2-
188	Mg₂⁺	magnesium diatomic cation	mg2+
189	Ca₂	Calcium diatomic	ca2
190	LiB	Lithium boride	lib
191	BeB	Beryllium monoboride	beb
192	B₂	Boron diatomic	b2
193	B₂^-	Boron diatomic anion	b2-
194	B₂⁺	Boron diatomic cation	b2+
195	BAl	Boron Aluminum	bal
196	Al₂	Aluminum diatomic	al2
197	Al₂^-	aluminum diatomic anion	al2-
198	Al₂⁺	aluminum diatomic cation	al2+
199	Ga₂	Gallium diatomic	ga2
200	LiBH₄	Lithium borohydride	libh4
201	Al₂H₆	dialane	al2h6
202	Ga₂H₆	digallane	ga2h6
203	LiC	Lithium Carbide	lic
204	BeC	Beryllium Carbide	bec
205	BC	boron monocarbide	bc
206	BC^-	boron monocarbide anion	bc-
207	BC⁺	boron monocarbide cation	bc+
208	AlC	Aluminum carbide	alc
209	C₂	Carbon diatomic	c2
210	C₂^-	carbon diatomic anion	c2-
211	C₂⁺	carbon diatomic cation	c2+
212	SiC	silicon monocarbide	sic
213	SiC^-	silicon monocarbide anion	sic-
214	SiC⁺	silicon monocarbide cation	sic+
215	Si₂	Silicon diatomic	si2
216	Si₂^-	silcon diatomic anion	si2-
217	Si₂⁺	silcon diatomic cation	si2+
218	Ge₂	Germanium diatomic	ge2
219	C₂H⁺	Ethynyl cation	c2h+
220	ZnCH₂	Zinc methylene	znch2
221	CCH₂	vinylidene	vinylidene
222	CuCH₃	monomethyl copper	cuch3
223	ZnCH₃	Zinc monomethyl	znch3
224	C₂H₄^-	Ethylene anion	c2h4-
225	CH₃CH	methylmethylene	ch3ch
226	CH₂SiH₂	silaethylene	ch2sih2
227	C₂H₅^-	Ethyl anion	c2h5-
228	C₂H₅⁺	Ethyl cation	c2h5+
229	C₂H₆⁺	ethane cation	c2h6+
230	CH₃SiH₃	methyl silane	ch3sih3
231	GeH₃CH₃	methyl germane	geh3ch3
232	C₂H₇⁺	Ethane, protonated	c2h7+
233	LiN⁺	Lithium Nitride cation	lin+
234	BeN	Beryllium mononitride	ben
235	BeN^-	Beryllium mononitride anion	ben-
236	BeN⁺	Beryllium mononitride cation	ben+
237	BN^-	boron nitride anion	bn-
238	AlN^-	aluminum mononitride anion	aln-
239	AlN⁺	aluminum mononitride cation	aln+
240	AlP	Aluminum monophosphide	alp
241	GaN	Gallium mononitride	gan
242	BN	boron nitride	bn
243	BN⁺	boron nitride cation	bn+
244	AlN	Aluminum nitride	aln
245	CN^-	cyanide anion	cn-
246	CN⁺	Cyano cation	cn+
247	CP	Carbon monophosphide	cp
248	CP^-	carbon monophosphide anion	cp-
249	CP⁺	carbon monophosphide cation	cp+
250	SiN	Silicon nitride	sin
251	SiN^-	silicon mononitride anion	sin-
252	SiN⁺	silicon mononitride cation	sin+
253	SiP^-	Silicon monophosphide anion	sip-
254	SiP⁺	Silicon monophosphide cation	sip+
255	TiN	Titanium mononitride	tin
256	N₂⁺	diatomic nitrogen cation	n2+
257	PN^-	phosphorus nitride anion	pn-
258	PN⁺	phosphorus nitride cation	pn+
259	P₂	Phosphorus diatomic	p2
260	P₂^-	phosphorus diatomic anion	p2-
261	P₂⁺	phosphorus diatomic cation	p2+
262	AsN	Arsenic mononitride	asn
263	AsP	Arsenic monophosphide	asp
264	SbN	Antimony nitride	sbn
265	As₂	Arsenic diatomic	as2
266	HNB	hydrogen nitrogen boron	hnb
267	HNC	hydrogen isocyanide	hnc
268	HCN^-	Hydrogen cyanide anion	hcn-
269	HCP	Phosphaethyne	hcp
270	NNH	Dinitrogen monohydride	nnh
271	HPO	Hydrogen phosphorus oxide	hpo
272	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
273	CNH₂	Aminomethylidyne radical	cnh2
274	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
275	H₂CN	Dihydrogen cyanide radical	h2cn
276	H₂CN⁺	hydrocyanonium cation	h2cn+
277	HCNH	methyleneazane	hcnh
278	HCNH⁺	N-protonated HCN	hcnh+
279	N₂H₂	(E)-diazene	n2h2
280	N₂H₂	(Z)-Diazene	n2h2z
281	CH₂PH	Phosphaethene	ch3p
282	N₂H₄⁺	hydrazine cation	n2h4+
283	P₂H₄	Diphosphine	p2h4
284	CH₃NH₂⁺	methyl amine cation	ch3nh2+
285	CH₃PH₂	Methyl phosphine	ch3ph2
286	CH₃NH₃⁺	protonated methylamine	ch3nh3+
287	NH₃NH₃	Ammonia Dimer	nh3nh3
288	LiO	lithium oxide	lio
289	LiO^-	lithium oxide anion	lio-
290	LiO⁺	lithium oxide cation	lio+
291	LiS	Lithium monosulfide	lis
292	LiS⁺	Lithium sulfide cation	lis+
293	NaO	sodium monoxide	nao
294	NaO^-	sodium oxide anion	nao-
295	NaO⁺	sodium oxide cation	nao+
296	KO	Potassium monoxide	ko
297	KO⁺	Potassium monoxide cation	ko+
298	NaS	Sodium sulfide	nas
299	CuO	Copper Monoxide	cuo
300	BeO	beryllium oxide	beo
301	BeO^-	Beryllium monoxide anion	beo-
302	BeO⁺	Beryllium monoxide cation	beo+
303	BeS	beryllium sulfide	bes
304	MgO	magnesium oxide	mgo
305	MgO^-	magnesium oxide anion	mgo-
306	MgO⁺	magnesium oxide cation	mgo+
307	MgS	magnesium sulfide	mgs
308	MgS^-	magnesium sulfide anion	mgs-
309	MgS⁺	magnesium sulfide cation	mgs+
310	CaS	Calcium sulfide	cas
311	ZnO	zinc monoxide	zno
312	ZnS	Zinc sulfide	zns
313	BeS^-	Beryllium monosulfide anion	bes-
314	BeS⁺	Beryllium monosulfide cation	bes+
315	BO^-	boron monoxide anion	bo-
316	AlO	Aluminum monoxide	alo
317	AlO^-	Aluminum monoxide anion	alo-
318	AlO⁺	aluminum monoxide cation	alo+
319	BS	boron sulfide	bs
320	BS^-	boron monosulfide anion	bs-
321	BS⁺	boron monosulfide cation	bs+
322	AlS	Aluminum sulfide	als
323	AlS^-	aluminum monosulfide anion	als-
324	AlS⁺	aluminum monosulfide cation	als+
325	ScO	Scandium monoxide	sco
326	BO⁺	boron monoxide cation	bo+
327	CS	carbon monosulfide	cs
328	CS^-	carbon monosulfide anion	cs-
329	CS⁺	carbon monosulfide cation	cs+
330	SiO^-	silicon monoxide anion	sio-
331	SiO⁺	silicon monoxide cation	sio+
332	SiS^-	silicon monosulfide anion	sis-
333	SiS⁺	silicon monosulfide cation	sis+
334	TiO	Titanium monoxide	tio
335	CSe^-	Carbon monoselenide anion	cse-
336	CSe⁺	Carbon monoselenide cation	cse+
337	NS^-	nitrogen sulfide anion	ns-
338	NS⁺	nitrogen sulfide cation	ns+
339	PO^-	phosphorus monoxide anion	po-
340	PO⁺	phosphorus monoxide cation	po+
341	PS^-	phosphorus monosulfide anion	ps-
342	PS⁺	phosphorus monosulfide cation	ps+
343	VO	Vanadium monoxide	vo
344	AsO	Arsenic monoxide	aso
345	O₂⁺	diatomic oxygen cation	o2+
346	SO^-	sulfur monoxide anion	so-
347	S₂^-	sulfur diatomic anion	s2-
348	S₂⁺	sulfur diatomic cation	s2+
349	SeO^-	selenium monoxide anion	seo-
350	SeO⁺	selenium monoxide cation	seo+
351	SeS	Selenium monosulfide	ses
352	SeS^-	selenium monosulfide anion	ses-
353	SeS⁺	selenium monosulfide cation	ses+
354	TeO	Tellurium monoxide	teo
355	Se₂^-	selenium diatomic anion	se2-
356	Se₂⁺	selenium diatomic cation	se2+
357	Te₂	Tellurium diatomic	te2
358	NaOH	sodium hydroxide	naoh
359	KOH	Potassium hydroxide	koh
360	MgOH	magnesium hydroxide	mgoh
361	CaOH	Calcium monohydroxide	caoh
362	HCS	Thioformyl radical	hcs
363	HCS^-	Thioformyl anion	hcs-
364	HCS⁺	Thioformyl cation	hcs+
365	HNO^-	Nitrosyl hydride anion	hno-
366	HNS	Sulfur imide	hns
367	HNS^-	Sulfur imide anion	hns-
368	HO₂	Hydroperoxy radical	ho2
369	HO₂^-	Hydroperoxy anion	ho2-
370	HS₂	Thiosulfeno radical	hs2
371	HOCH	hydroxycarbene	hoch
372	H₂NO	nitroxide	h2no
373	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
374	CH₂OH	Hydroxymethyl radical	ch2oh
375	CH₃O	Methoxy radical	ch3o
376	CH₃S	thiomethoxy	ch3s
377	NH₃O	Ammonia Oxide	nh3o
378	H₂POH	Phosphinous acid	h2poh
379	H₃PO	Phosphine oxide	h3po
380	NH₃S	sulfidoazane	nh3s
381	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
382	CH₃OH^-	Methyl alcohol anion	ch3oh-
383	CH₃SeH	Methane selenol	ch3seh
384	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
385	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
386	H₂ONH₃	Water Ammonia Dimer	h2onh3
387	LiCl^-	lithium chloride anion	licl-
388	LiCl⁺	lithium chloride cation	licl+
389	NaF	sodium fluoride	naf
390	NaF^-	sodium fluoride anion	naf-
391	KF	Potassium Fluoride	kf
392	NaCl	Sodium Chloride	nacl
393	NaCl^-	sodium chloride anion	nacl-
394	NaCl⁺	sodium chloride cation	nacl+
395	KCl	Potassium Chloride	kcl
396	CuF	Copper monofluoride	cuf
397	LiBr^-	lithium bromide anion	libr-
398	LiBr⁺	lithium bromide cation	libr+
399	CuCl	Copper monochloride	cucl
400	NaBr	Sodium Bromide	nabr
401	NaBr^-	sodium bromide anion	nabr-
402	NaBr⁺	sodium bromide cation	nabr+
403	KBr	Potassium Bromide	kbr
404	LiI	Lithium Iodide	lii
405	NaI	Sodium Iodide	nai
406	KI	Potassium Iodide	ki
407	LiF^-	lithium fluoride anion	lif-
408	BeF	Beryllium monofluoride	bef
409	BeF^-	Beryllium monofluoride anion	bef-
410	BeF⁺	Beryllium monofluoride cation	bef+
411	BeCl	beryllium monochloride	becl
412	MgF	Magnesium monofluoride	mgf
413	MgF^-	magnesium fluoride anion	mgf-
414	MgF⁺	magnesium fluoride cation	mgf+
415	CaF	Calcium monofluoride	caf
416	MgCl	magnesium monochloride	mgcl
417	MgCl^-	magnesium monochloride anion	mgcl-
418	MgCl⁺	magnesium monochloride cation	mgcl+
419	CaCl	calcium monochloride	cacl
420	TiCl	Titanium Monochloride	ticl
421	ZnF^-	Zinc monofluoride anion	znf-
422	ZnF⁺	Zinc monofluoride cation	znf+
423	ZnCl	Zinc monochloride	zncl
424	BeCl^-	beryllium monochloride anion	becl-
425	BeCl⁺	beryllium monochloride cation	becl+
426	BF^-	Boron monofluoride anion	bf-
427	BF⁺	Boron monofluoride cation	bf+
428	AlF^-	Aluminum monofluoride anion	alf-
429	AlF⁺	Aluminum monofluoride cation	alf+
430	BCl	boron monochloride	bcl
431	BCl^-	boron monochloride anion	bcl-
432	BCl⁺	boron monochloride cation	bcl+
433	AlCl	Aluminum monochloride	alcl
434	AlCl^-	aluminum monochloride anion	alcl-
435	AlCl⁺	aluminum monochloride cation	alcl+
436	ScF	Scandium monofluoride	scf
437	BBr	Boron monobromide	bbr
438	AlI	Aluminum monoiodide	ali
439	CF^-	carbon monofluoride anion	cf-
440	CF⁺	carbon monofluoride cation	cf+
441	CCl	carbon monochloride	ccl
442	CCl^-	carbon monochloride anion	ccl-
443	CCl⁺	carbon monochloride cation	ccl+
444	SiF^-	silicon monofluoride anion	sif-
445	SiCl^-	silicon monochloride anion	sicl-
446	SiCl⁺	silicon monochloride cation	sicl+
447	NF	nitrogen fluoride	nf
448	NF^-	nitrogen monofluorine anion	nf-
449	NF⁺	nitrogen monofluoirde cation	nf+
450	NCl^-	nitrogen monochloride anion	ncl-
451	NCl⁺	nitrogen monochloride cation	ncl+
452	PF	phosphorus monofluoride	pf
453	PF^-	phosphorus monofluoride anion	pf-
454	PF⁺	phosphorus monofluoride cation	pf+
455	PCl	phosphorus chloride	pcl
456	PCl^-	phosphorus monochloride anion	pcl-
457	PCl⁺	phosphorus monochloride cation	pcl+
458	AsF	Arsenic monofluoride	asf
459	NBr	nitrogen monobromide	nbr
460	SbF	Antimony monofluoride	sbf
461	SbCl	Antimony monochloride	sbcl
462	FO	Oxygen monofluoride	fo
463	FO^-	flourine oxide anion	fo-
464	FO⁺	fluorine monoxide cation	fo+
465	ClO^-	chlorine monoxide anion	clo-
466	SF^-	sulfur monofluoride anion	sf-
467	SCl	sulfur monochloride	scl
468	SCl^-	sulfur monochloride anion	scl-
469	BrO^-	Bromine monoxide anion	bro-
470	SeF	Selenium monofluoride	sef
471	IO	Iodine monoxide	io
472	ClF^-	clorine monofluoride anion	clf-
473	Cl₂	Chlorine diatomic	cl2
474	Cl₂^-	chlorine diatomic anion	cl2-
475	BrF^-	bromine fluoride anion	brf-
476	BrF⁺	bromine fluoride cation	brf+
477	BrCl^-	bromine chloride anion	brcl-
478	BrCl⁺	bromine chloride cation	brcl+
479	IF	Iodine monofluoride	if
480	ICl	Iodine monochloride	icl
481	IBr	Iodine monobromide	ibr
482	I₂	Iodine diatomic	i2
483	I₂⁺	Iodine diatomic cation	i2+
484	HCCl	Chloromethylene	hccl
485	CHBr	bromomethylene	chbr
486	DOCl	Hypochlorous acid-d	docl
487	HOBr	Hypobromous acid	hobr
488	HOBr⁺	Hypobromous acid cation	hobr+
489	HOI	Hypoiodous acid	hoi
490	FHF	Hydrogen difluoride	fhf
491	FHF^-	Hydrogen difluoride anion	fhf-
492	NH₂F	monofluoroamine	nh2f
493	H₂F₂	Hydrogen fluoride dimer	h2f2
494	CD₃F	methylfluoride-d3	cd3f
495	CD₃Cl	methyl chloride d3	cd3cl
496	SiH₃Br	bromosilane	sih3br
497	CH₃I	methyl iodide	ch3i
498	SiH₃I	Silyl Iodide	sih3i
499	Ne₂	Neon diatomic	ne2
500	Ne₂⁺	Neon diatomic cation	ne2+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

100

SiH₃^-

Silyl anion

sih3-

101

CD₄

methane-d4

cd4

102

CH₂D₂

methane-d2

ch2d2

103

CH₃D

methane-d

ch3d

104

CH₄⁺

Methane cation

ch4+

105

CHD₃

methane-d3

chd3

106

SiH₄⁺

Silane cation

sih4+

107

SnH₄

Stannane

snh4

108

N^-

Nitrogen atom anion

109

N⁺

Nitrogen atom cation

110

P^-

Phosphorus atom anion

111

P⁺

Phosphorus atom cation

112

Vanadium atom

113

Antimony atom

114

Imidogen

115

NH^-

Imidogen anion

nh-

116

NH⁺

imidogen cation

nh+

117

PH^-

phosphorus monohydride anion

ph-

118

PH⁺

phosphorus monohydride cation

ph+

119

AsH⁺

Arsenic monohydride cation

ash+

120

SbH

Antimony monohydride

sbh

121

ND₂

Amidogen-d2

nd2

122

NH₂^-

amino anion

nh2-

123

PH₂

Phosphino radical

ph2

124

PH₂^-

Phosphino anion

ph2-

125

PH₂⁺

Phosphino cation

ph2+

126

AsH₂

Arsenic dihydride

ash2

127

AsH₂⁺

Arsenic dihydride cation

ash2+

128

ND₃

Ammonia-d3

nd3

129

NH₃^-

Ammonia anion

nh3-

130

NH₃⁺

ammonia cation

nh3+

131

SbH₃

Stibine

sbh3

132

O^-

Oxygen atom anion

133

O⁺

Oxygen atom cation

134

Chromium atom

135

Tellurium atom

136

Te⁺

Tellurium atom cation

te+

137

Hydroxyl-d

138

Mercapto-d

139

Mercapto radical

140

TeH

Telluryl radical

teh

141

D₂O

Deuterium oxide

d2o

142

D₂S

Hydrogen sulfide-d2

d2s

143

H₂S^-

Hydrogen sulfide anion

h2s-

144

H₂Te

Hydrogen Telluride

h2te

145

Manganese atom

146

Iodine atom

iodine

147

I^-

Iodine atom anion

iodine-

148

I⁺

Iodine atom cation

iodine+

149

Hydrofluoric acid-d

150

DCl

Hydrochloric acid-d

dcl

151

Hydrogen iodide

152

HI⁺

Hydrogen iodide cation

hi+

153

H₂F⁺

dihydrogen fluoride cation

h2f+

154

H₂I⁺

Iodonium

h2i+

155

Neon atom

156

Ne^-

Neon atom anion

ne-

157

Ne⁺

Neon atom cation

ne+

158

Argon atom

159

Ar^-

Argon atom anion

ar-

160

Ar⁺

Argon atom cation

ar+

161

Iron atom

162

Xenon atom

163

NeH

neon hydrogen

neh

164

NeH⁺

neon hydrogen cation

neh+

165

XeH⁺

Xenon, protonated

xeh+

166

Cobalt atom

cobalt

167

Nickel atom

168

Li₂

Lithium diatomic

li2

169

Li₂^-

lithium diatomic anion

li2-

170

Li₂⁺

lithium diatomic cation

li2+

171

NaLi^-

lithium sodium anion

lina-

172

NaLi⁺

lithium sodium cation

lina+

173

LiK

Lithium Potassium

lik

174

NaK

Sodium Potassium

nak

175

NaK⁺

Sodium Potassium diatomic cation

nak+

176

K₂

Potassium diatomic

177

Cu₂

Copper diatomic

cu2

178

LiBe

Lithium Beryllium

libe

179

LiMg

Lithium magnesium

limg

180

NaBe

Sodium Beryllium

nabe

181

NaMg

Sodium Magnesium

namg

182

Be₂

Beryllium diatomic

be2

183

Be₂^-

Beryllium diatomic anion

be2-

184

Be₂⁺

Beryllium diatomic cation

be2+

185

BeMg

Beryllium Magnesium

bemg

186

Mg₂

Magnesium diatomic

mg2

187

Mg₂^-

magnesium diatomic anion

mg2-

188

Mg₂⁺

magnesium diatomic cation

mg2+

189

Ca₂

Calcium diatomic

ca2

190

LiB

Lithium boride

lib

191

BeB

Beryllium monoboride

beb

192

B₂

Boron diatomic

193

B₂^-

Boron diatomic anion

b2-

194

B₂⁺

Boron diatomic cation

b2+

195

BAl

Boron Aluminum

bal

196

Al₂

Aluminum diatomic

al2

197

Al₂^-

aluminum diatomic anion

al2-

198

Al₂⁺

aluminum diatomic cation

al2+

199

Ga₂

Gallium diatomic

ga2

200

LiBH₄

Lithium borohydride

libh4

201

Al₂H₆

dialane

al2h6

202

Ga₂H₆

digallane

ga2h6

203

LiC

Lithium Carbide

lic

204

BeC

Beryllium Carbide

bec

205

boron monocarbide

206

BC^-

boron monocarbide anion

bc-

207

BC⁺

boron monocarbide cation

bc+

208

AlC

Aluminum carbide

alc

209

C₂

Carbon diatomic

210

C₂^-

carbon diatomic anion

c2-

211

C₂⁺

carbon diatomic cation

c2+

212

SiC

silicon monocarbide

sic

213

SiC^-

silicon monocarbide anion

sic-

214

SiC⁺

silicon monocarbide cation

sic+

215

Si₂

Silicon diatomic

si2

216

Si₂^-

silcon diatomic anion

si2-

217

Si₂⁺

silcon diatomic cation

si2+

218

Ge₂

Germanium diatomic

ge2

219

C₂H⁺

Ethynyl cation

c2h+

220

ZnCH₂

Zinc methylene

znch2

221

CCH₂

vinylidene

222

CuCH₃

monomethyl copper

cuch3

223

ZnCH₃

Zinc monomethyl

znch3

224

C₂H₄^-

Ethylene anion

c2h4-

225

CH₃CH

methylmethylene

ch3ch

226

CH₂SiH₂

silaethylene

ch2sih2

227

C₂H₅^-

Ethyl anion

c2h5-

228

C₂H₅⁺

Ethyl cation

c2h5+

229

C₂H₆⁺

ethane cation

c2h6+

230

CH₃SiH₃

methyl silane

ch3sih3

231

GeH₃CH₃

methyl germane

geh3ch3

232

C₂H₇⁺

Ethane, protonated

c2h7+

233

LiN⁺

Lithium Nitride cation

lin+

234

BeN

Beryllium mononitride

ben

235

BeN^-

Beryllium mononitride anion

ben-

236

BeN⁺

Beryllium mononitride cation

ben+

237

BN^-

boron nitride anion

bn-

238

AlN^-

aluminum mononitride anion

aln-

239

AlN⁺

aluminum mononitride cation

aln+

240

AlP

Aluminum monophosphide

alp

241

GaN

Gallium mononitride

gan

242

boron nitride

243

BN⁺

boron nitride cation

bn+

244

AlN

Aluminum nitride

aln

245

CN^-

cyanide anion

cn-

246

CN⁺

Cyano cation

cn+

247

Carbon monophosphide

248

CP^-

carbon monophosphide anion

cp-

249

CP⁺

carbon monophosphide cation

cp+

250

SiN

Silicon nitride

sin

251

SiN^-

silicon mononitride anion

sin-

252

SiN⁺

silicon mononitride cation

sin+

253

SiP^-

Silicon monophosphide anion

sip-

254

SiP⁺

Silicon monophosphide cation

sip+

255

TiN

Titanium mononitride

tin

256

N₂⁺

diatomic nitrogen cation

n2+

257

PN^-

phosphorus nitride anion

pn-

258

PN⁺

phosphorus nitride cation

pn+

259

P₂

Phosphorus diatomic

260

P₂^-

phosphorus diatomic anion

p2-

261

P₂⁺

phosphorus diatomic cation

p2+

262

AsN

Arsenic mononitride

asn

263

AsP

Arsenic monophosphide

asp

264

SbN

Antimony nitride

sbn

265

As₂

Arsenic diatomic

as2

266

HNB

hydrogen nitrogen boron

hnb

267

HNC

hydrogen isocyanide

hnc

268

HCN^-

Hydrogen cyanide anion

hcn-

269

HCP

Phosphaethyne

hcp

270

NNH

Dinitrogen monohydride

nnh

271

HPO

Hydrogen phosphorus oxide

hpo

272

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

273

CNH₂

Aminomethylidyne radical

cnh2

274

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

275

H₂CN

Dihydrogen cyanide radical

h2cn

276

H₂CN⁺

hydrocyanonium cation

h2cn+

277

HCNH

methyleneazane

hcnh

278

HCNH⁺

N-protonated HCN

hcnh+

279

N₂H₂

(E)-diazene

n2h2

280

N₂H₂

(Z)-Diazene

n2h2z

281

CH₂PH

Phosphaethene

ch3p

282

N₂H₄⁺

hydrazine cation

n2h4+

283

P₂H₄

Diphosphine

p2h4

284

CH₃NH₂⁺

methyl amine cation

ch3nh2+

285

CH₃PH₂

Methyl phosphine

ch3ph2

286

CH₃NH₃⁺

protonated methylamine

ch3nh3+

287

NH₃NH₃

Ammonia Dimer

nh3nh3

288

LiO

lithium oxide

lio

289

LiO^-

lithium oxide anion

lio-

290

LiO⁺

lithium oxide cation

lio+

291

LiS

Lithium monosulfide

lis

292

LiS⁺

Lithium sulfide cation

lis+

293

NaO

sodium monoxide

nao

294

NaO^-

sodium oxide anion

nao-

295

NaO⁺

sodium oxide cation

nao+

296

Potassium monoxide

297

KO⁺

Potassium monoxide cation

ko+

298

NaS

Sodium sulfide

nas

299

CuO

Copper Monoxide

cuo

300

BeO

beryllium oxide

beo

301

BeO^-

Beryllium monoxide anion

beo-

302

BeO⁺

Beryllium monoxide cation

beo+

303

BeS

beryllium sulfide

bes

304

MgO

magnesium oxide

mgo

305

MgO^-

magnesium oxide anion

mgo-

306

MgO⁺

magnesium oxide cation

mgo+

307

MgS

magnesium sulfide

mgs

308

MgS^-

magnesium sulfide anion

mgs-

309

MgS⁺

magnesium sulfide cation

mgs+

310

CaS

Calcium sulfide

cas

311

ZnO

zinc monoxide

zno

312

ZnS

Zinc sulfide

zns

313

BeS^-

Beryllium monosulfide anion

bes-

314

BeS⁺

Beryllium monosulfide cation

bes+

315

BO^-

boron monoxide anion

bo-

316

AlO

Aluminum monoxide

alo

317

AlO^-

Aluminum monoxide anion

alo-

318

AlO⁺

aluminum monoxide cation

alo+

319

boron sulfide

320

BS^-

boron monosulfide anion

bs-

321

BS⁺

boron monosulfide cation

bs+

322

AlS

Aluminum sulfide

als

323

AlS^-

aluminum monosulfide anion

als-

324

AlS⁺

aluminum monosulfide cation

als+

325

ScO

Scandium monoxide

sco

326

BO⁺

boron monoxide cation

bo+

327

carbon monosulfide

328

CS^-

carbon monosulfide anion

cs-

329

CS⁺

carbon monosulfide cation

cs+

330

SiO^-

silicon monoxide anion

sio-

331

SiO⁺

silicon monoxide cation

sio+

332

SiS^-

silicon monosulfide anion

sis-

333

SiS⁺

silicon monosulfide cation

sis+

334

TiO

Titanium monoxide

tio

335

CSe^-

Carbon monoselenide anion

cse-

336

CSe⁺

Carbon monoselenide cation

cse+

337

NS^-

nitrogen sulfide anion

ns-

338

NS⁺

nitrogen sulfide cation

ns+

339

PO^-

phosphorus monoxide anion

po-

340

PO⁺

phosphorus monoxide cation

po+

341

PS^-

phosphorus monosulfide anion

ps-

342

PS⁺

phosphorus monosulfide cation

ps+

343

Vanadium monoxide

344

AsO

Arsenic monoxide

aso

345

O₂⁺

diatomic oxygen cation

o2+

346

SO^-

sulfur monoxide anion

so-

347

S₂^-

sulfur diatomic anion

s2-

348

S₂⁺

sulfur diatomic cation

s2+

349

SeO^-

selenium monoxide anion

seo-

350

SeO⁺

selenium monoxide cation

seo+

351

SeS

Selenium monosulfide

ses

352

SeS^-

selenium monosulfide anion

ses-

353

SeS⁺

selenium monosulfide cation

ses+

354

TeO

Tellurium monoxide

teo

355

Se₂^-

selenium diatomic anion

se2-

356

Se₂⁺

selenium diatomic cation

se2+

357

Te₂

Tellurium diatomic

te2

358

NaOH

sodium hydroxide

naoh

359

KOH

Potassium hydroxide

koh

360

MgOH

magnesium hydroxide

mgoh

361

CaOH

Calcium monohydroxide

caoh

362

HCS

Thioformyl radical

hcs

363

HCS^-

Thioformyl anion

hcs-

364

HCS⁺

Thioformyl cation

hcs+

365

HNO^-

Nitrosyl hydride anion

hno-

366

HNS

Sulfur imide

hns

367

HNS^-

Sulfur imide anion

hns-

368

HO₂

Hydroperoxy radical

ho2

369

HO₂^-

Hydroperoxy anion

ho2-

370

HS₂

Thiosulfeno radical

hs2

371

HOCH

hydroxycarbene

hoch

372

H₂NO

nitroxide

h2no

373

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

374

CH₂OH

Hydroxymethyl radical

ch2oh

375

CH₃O

Methoxy radical

ch3o

376

CH₃S

thiomethoxy

ch3s

377

NH₃O

Ammonia Oxide

nh3o

378

H₂POH

Phosphinous acid

h2poh

379

H₃PO

Phosphine oxide

h3po

380

NH₃S

sulfidoazane

nh3s

381

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

382

CH₃OH^-

Methyl alcohol anion

ch3oh-

383

CH₃SeH

Methane selenol

ch3seh

384

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

385

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

386

H₂ONH₃

Water Ammonia Dimer

h2onh3

387

LiCl^-

lithium chloride anion

licl-

388

LiCl⁺

lithium chloride cation

licl+

389

NaF

sodium fluoride

naf

390

NaF^-

sodium fluoride anion

naf-

391

Potassium Fluoride

392

NaCl

Sodium Chloride

nacl

393

NaCl^-

sodium chloride anion

nacl-

394

NaCl⁺

sodium chloride cation

nacl+

395

KCl

Potassium Chloride

kcl

396

CuF

Copper monofluoride

cuf

397

LiBr^-

lithium bromide anion

libr-

398

LiBr⁺

lithium bromide cation

libr+

399

CuCl

Copper monochloride

cucl

400

NaBr

Sodium Bromide

nabr

401

NaBr^-

sodium bromide anion

nabr-

402

NaBr⁺

sodium bromide cation

nabr+

403

KBr

Potassium Bromide

kbr

404

LiI

Lithium Iodide

lii

405

NaI

Sodium Iodide

nai

406

Potassium Iodide

407

LiF^-

lithium fluoride anion

lif-

408

BeF

Beryllium monofluoride

bef

409

BeF^-

Beryllium monofluoride anion

bef-

410

BeF⁺

Beryllium monofluoride cation

bef+

411

BeCl

beryllium monochloride

becl

412

MgF

Magnesium monofluoride

mgf

413

MgF^-

magnesium fluoride anion

mgf-

414

MgF⁺

magnesium fluoride cation

mgf+

415

CaF

Calcium monofluoride

caf

416

MgCl

magnesium monochloride

mgcl

417

MgCl^-

magnesium monochloride anion

mgcl-

418

MgCl⁺

magnesium monochloride cation

mgcl+

419

CaCl

calcium monochloride

cacl

420

TiCl

Titanium Monochloride

ticl

421

ZnF^-

Zinc monofluoride anion

znf-

422

ZnF⁺

Zinc monofluoride cation

znf+

423

ZnCl

Zinc monochloride

zncl

424

BeCl^-

beryllium monochloride anion

becl-

425

BeCl⁺

beryllium monochloride cation

becl+

426

BF^-

Boron monofluoride anion

bf-

427

BF⁺

Boron monofluoride cation

bf+

428

AlF^-

Aluminum monofluoride anion

alf-

429

AlF⁺

Aluminum monofluoride cation

alf+

430

BCl

boron monochloride

bcl

431

BCl^-

boron monochloride anion

bcl-

432

BCl⁺

boron monochloride cation

bcl+

433

AlCl

Aluminum monochloride

alcl

434

AlCl^-

aluminum monochloride anion

alcl-

435

AlCl⁺

aluminum monochloride cation

alcl+

436

ScF

Scandium monofluoride

scf

437

BBr

Boron monobromide

bbr

438

AlI

Aluminum monoiodide

ali

439

CF^-

carbon monofluoride anion

cf-

440

CF⁺

carbon monofluoride cation

cf+

441

CCl

carbon monochloride

ccl

442

CCl^-

carbon monochloride anion

ccl-

443

CCl⁺

carbon monochloride cation

ccl+

444

SiF^-

silicon monofluoride anion

sif-

445

SiCl^-

silicon monochloride anion

sicl-

446

SiCl⁺

silicon monochloride cation

sicl+

447

nitrogen fluoride

448

NF^-

nitrogen monofluorine anion

nf-

449

NF⁺

nitrogen monofluoirde cation

nf+

450

NCl^-

nitrogen monochloride anion

ncl-

451

NCl⁺

nitrogen monochloride cation

ncl+

452

phosphorus monofluoride

453

PF^-

phosphorus monofluoride anion

pf-

454

PF⁺

phosphorus monofluoride cation

pf+

455

PCl

phosphorus chloride

pcl

456

PCl^-

phosphorus monochloride anion

pcl-

457

PCl⁺

phosphorus monochloride cation

pcl+

458

AsF

Arsenic monofluoride

asf

459

NBr

nitrogen monobromide

nbr

460

SbF

Antimony monofluoride

sbf

461

SbCl

Antimony monochloride

sbcl

462

Oxygen monofluoride

463

FO^-

flourine oxide anion

fo-

464

FO⁺

fluorine monoxide cation

fo+

465

ClO^-

chlorine monoxide anion

clo-

466

SF^-

sulfur monofluoride anion

sf-

467

SCl

sulfur monochloride

scl

468

SCl^-

sulfur monochloride anion

scl-

469

BrO^-

Bromine monoxide anion

bro-

470

SeF

Selenium monofluoride

sef

471

Iodine monoxide

472

ClF^-

clorine monofluoride anion

clf-

473

Cl₂

Chlorine diatomic

cl2

474

Cl₂^-

chlorine diatomic anion

cl2-

475

BrF^-

bromine fluoride anion

brf-

476

BrF⁺

bromine fluoride cation

brf+

477

BrCl^-

bromine chloride anion

brcl-

478

BrCl⁺

bromine chloride cation

brcl+

479

Iodine monofluoride

480

ICl

Iodine monochloride

icl

481

IBr

Iodine monobromide

ibr

482

I₂

Iodine diatomic

483

I₂⁺

Iodine diatomic cation

i2+

484

HCCl

Chloromethylene

hccl

485

CHBr

bromomethylene

chbr

486

DOCl

Hypochlorous acid-d

docl

487

HOBr

Hypobromous acid

hobr

488

HOBr⁺

Hypobromous acid cation

hobr+

489

HOI

Hypoiodous acid

hoi

490

FHF

Hydrogen difluoride

fhf

491

FHF^-

Hydrogen difluoride anion

fhf-

492

NH₂F

monofluoroamine

nh2f

493

H₂F₂

Hydrogen fluoride dimer

h2f2

494

CD₃F

methylfluoride-d3

cd3f

495

CD₃Cl

methyl chloride d3

cd3cl

496

SiH₃Br

bromosilane

sih3br

497

CH₃I

methyl iodide

ch3i

498

SiH₃I

Silyl Iodide

sih3i

499

Ne₂

Neon diatomic

ne2

500

Ne₂⁺

Neon diatomic cation

ne2+

501

Li₃

Lithium trimer

li3

502

Li₃⁺

Lithium trimer cation

li3+

503

C₃⁺

carbon trimer cation

c3+

504

C₃H₃

cyclopropenyl radical

cpr

505

C₃H₃

Propargyl radical

propargyl

506

C₃H₃^-

Propargyl anion

c3h3-

507

C₃H₃⁺

cyclopropenyl cation

cpr+

508

C₃H₃⁺

Propargyl cation

c3h3+

509

C₃H₅

Allyl radical

allyl

510

C₃H₅⁺

Allyl cation

allyl+

511

CH₃CHCH

1-propenyl radical

ch3chch

512

Zn(CH₃)₂

dimethyl zinc

dmz

513

SiH₂(CH₃)₂

dimethylsilane

dms

514

NaCN

Sodium Cyanide

nacn

515

KCN

Potassium cyanide

kcn

516

CuCN

Copper cyanide

cucn

517

CN₂

3H-Diazirin-3-ylidene

cn2

518

NCN

Cyanoimidogen

ncn

519

N₃^-

azide anion

n3-

520

HCCN

cyanomethylene

hccn

521

HCNN

diazomethyl radical

hcnn

522

CH₂N₂

diazirine

ch2n2

523

CH₂NN

diazomethane

ch2nn

524

NH₂CN

cyanamide

525

CH₃CN^-

acetonitrile anion

ch3cn-

526

CH₃CN⁺

Acetonitrile cation

ch3cn+

527

CH₃NC

methyl isocyanide

ch3nc

528

CHNCH₂

2H-Azirine

c157164

529

CHNHCH

1H-Azirine

chnhch

530

H₂CCNH

Ethenimine

ch2cnh

531

H₂CNCH

methyleneaminomethylene

ch2nch

532

HCCNH₂

Ethynamine

hccnh2

533

NCNH₃⁺

Cyanamide, protonated

ncnh3+

534

CH₂CHNH

vinylazine

ch2chnh

535

CH₃CHN

methylmethaniminyl radical

ch3chn

536

NHCHNH₂

aminomethanimine

cn2h4

537

C₂H₅N

Aziridine

c2h5n

538

CH₂CHNH₂

aminoethene

539

CH₂NCH₃

N-methylmethanimine

nmm

540

CH₃CHNH

ethanimine

541

NH₂BHNH₂

diaminoborane

nh2bhnh2

542

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

543

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

544

CH₃NHCH₃

Dimethylamine

ch3nhch3

545

CH₃PHCH₃

dimethylphosphine

ch3phch3

546

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

547

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

548

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

549

Li₂O⁺

dilithium oxide cation

li2o+

550

Li₂S

dilithium sulfide

li2s

551

CCO

Dicarbon monoxide

cco

552

CNO^-

fulminate

cno-

553

NCO^-

cyanate

nco-

554

SCN

thiocyanato radical

scn

555

SCN^-

thiocyanide anion

scn-

556

BO₂

Boron dioxide

bo2

557

BO₂^-

Boron dioxide anion

bo2-

558

BO₂⁺

Boron dioxide cation

bo2+

559

N₂O^-

Nitrous oxide anion

n2o-

560

N₂O⁺

Nitrous oxide cation

n2o+

561

NNS

Nitrogen sulfide

nns

562

PPO

Phosphorus oxide phosphide

ppo

563

CO₂^-

Carbon dioxide anion

co2-

564

CO₂⁺

Carbon dioxide cation

co2+

565

OCS⁺

Carbonyl sulfide cation

cos+

566

SiO₂

silicon dioxide

sio2

567

CS₂^-

Carbon disulfide anion

cs2-

568

CS₂⁺

Carbon disulfide cation

cs2+

569

TiO₂

Titanium dioxide

tio2

570

SiS₂

Silicon disulfide

sis2

571

GeS₂

Germanium disulfide

ges2

572

CSe₂

Carbon diselenide

cse2

573

SCTe

Carbon sulfide Telluride

scte

574

NO₂^-

Nitrogen dioxide anion

no2-

575

PO₂

Phosphorus dioxide

po2

576

PO₂^-

Phosphorus dioxide anion

po2-

577

PO₂⁺

Phosphorus dioxide cation

po2+

578

AsO₂

Aresenic dioxide

aso2

579

O₃^-

Ozone anion

o3-

580

O₃⁺

Ozone cation

o3+

581

SO₂^-

Sulfur dioxide anion

so2-

582

SO₂⁺

Sulfur dioxide cation

so2+

583

S₃^-

Sulfur trimer anion

s3-

584

S₃⁺

Sulfur trimer cation

s3+

585

TeO₂

Tellurium Dioxide

teo2

586

CS₂H⁺

Carbon disulfide, protonated

cs2h+

587

HNCO

Isocyanic acid

hnco

588

HOCN

cyanic acid

hocn

589

HNCS

Isothiocyanic acid

hncs

590

HSCN

thiocyanic acid

hscn

591

HCO₂^-

formate anion

hco2-

592

HNNO

nitrosoazane

hnno

593

HNNO⁺

Nitrous oxide, N-protonated

hnno+

594

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

595

HCOO

formate neutral radical

hcoo

596

HOCO⁺

Hydrocarboxyl cation

hoco+

597

HNO₂

Nitrous acid

hno2

598

HNO₂⁺

nitrous acid cation

hno2+

599

SO₂H⁺

protonated sulfur dioxide

so2h+

600

CH₂CO⁺

Ketene cation

ch2co+

601

HCCOH

ethynol

hccoh

602

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

603

NH₂NO

Nitrosamide

nh2no

604

CH₂O₂

Dioxirane

diox

605

H₂O₃

Hydrogen trioxide

h2o3

606

HSSSH

trisulfane

hsssh

607

NaOCH₃

Sodium methoxide

naoch3

608

CH₂BOH

hydroxy(methylene)borane

ch2boh

609

CH₃BO

Borane, methyloxo-

ch3bo

610

CH₂CHO

Vinyloxy radical

ch2cho

611

CH₃CO

Acetyl radical

ch3co

612

CH₃CO^-

Acetyl anion

ch3co-

613

CH₃CO⁺

acetyl cation

ch3co+

614

CH₂NOH

formaldoxime

ch2noh

615

CH₃NO

nitrosomethane

ch3no

616

CHONH₂

formamide

617

CNOH₃

1,2-oxaziridine

cnoh3

618

CHSNH₂

thioformamide

chsnh2

619

CH₂OOH

CH2OOH radical

ch2ooh

620

CH₃OO

methylperoxy radical

ch3oo

621

CH₃OO^-

methylperoxy anion

ch3oo-

622

CH₃OO⁺

methylperoxy cation

ch3oo+

623

CH₂CHOH

ethenol

ch2choh

624

CH₃CHS

Thioacetaldehyde

ch3chs

625

H₂CONH₂⁺

protonated formamide

h2conh2+

626

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

627

CH₂(OH)₂

methanediol

ch2o2h2

628

CH₃OOH

Methyl peroxide

ch3ooh

629

H₂OH₂CO

water formaldehyde dimer

h2oh2co

630

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

631

CH₃CH₂O

Ethoxy radical

ethoxy

632

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

633

CH₃OCH₂

methoxymethyl radical

ch3och2

634

NH₂CH₂OH

aminomethanol

nh2ch2oh

635

CH₃SeCH₃

dimethylselenide

dmse

636

CH₃OHH₂O

methanol water dimer

ch3ohh2o

637

H₂OCH₃OH

water methanol dimer

h2och3oh

638

CuF₂

Copper difluoride

cuf2

639

ZnF₂

Zinc difluoride

znf2

640

FCN

Cyanogen fluoride

fcn

641

ClCN

chlorocyanogen

clcn

642

ICN

Cyanogen iodide

icn

643

BeF₂

Beryllium fluoride

bef2

644

MgF₂

Magnesium fluoride

mgf2

645

BeCl₂

Beryllium chloride

becl2

646

MgCl₂

Magnesium dichloride

mgcl2

647

CaCl₂

Calcium Chloride

cacl2

648

ZnCl₂

Zinc dichloride

zncl2

649

CaBr₂

Calcium dibromide

cabr2

650

CaF₂

Calcium difluoride

caf2

651

FCO

Carbonyl fluoride

fco

652

FCO⁺

Carbonyl fluoride cation

fco+

653

ClCO

carbonyl monochloride

clco

654

BrNO

Nitrosyl bromide

brno

655

INO

Nitrosyl iodide

ino

656

CF₂^-

Difluoromethylene anion

cf2-

657

CF₂⁺

Difluoromethylene cation

cf2+

658

SiF₂⁺

Silicon difluoride cation

sif2+

659

CCl₂

dichloromethylene

ccl2

660

CCl₂^-

dichloromethylene anion

ccl2-

661

CCl₂⁺

dichloromethylene cation

ccl2+

662

SiCl₂

Dichlorosilylene

sicl2

663

GeF₂

Germanium difluoride

gef2

664

CBr₂

dibromomethylene

cbr2

665

FOO

Dioxygen monofluoride radical

foo

666

ClOO

chloroperoxy radical

cloo

667

ClOO⁺

chloroperoxy cation

cloo+

668

OClO⁺

Chlorine dioxide cation

oclo+

669

ClS₂

Sulfur chloride

cls2

670

NF₂

Difluoroamino radical

nf2

671

NF₂⁺

Difluoroamino cation

nf2+

672

F₂O

Difluorine monoxide

f2o

673

SF₂^-

sulfur difluoride anion

sf2-

674

SF₂⁺

sulfur difluoride cation

sf2+

675

Cl₂O

Dichlorine monoxide

cl2o

676

SCl₂

Sulfur dichloride

scl2

677

BrOCl

Bromine hypochlorite

brocl

678

BrOBr

Bromine oxide

brobr

679

F₃^-

trifluoride anion

f3-

680

Cl₃^-

trichloride anion

cl3-

681

I₃^-

triiodide

i3-

682

HCCF⁺

fluoroacetylene cation

hccf+

683

HCCCl

Chloroacetylene

hcccl

684

HCCBr

bromoacetylene

hccbr

685

HFCO

formyl fluoride

hfco

686

HFCO⁺

formyl fluoride cation

hfco+

687

COHCl

Formyl chloride

cohcl

688

COHBr

Formyl bromide

cohbr

689

BHF₂

Difluoroborane

bhf2

690

BHCl₂

Borane, dichloro-

bhcl2

691

CHCl₂

dichloromethyl radical

chcl2

692

CHBr₂

dibromomethyl radical

chbr2

693

HOClO

Chlorous acid

hoclo

694

CH₂FCl

fluorochloromethane

ch2fcl

695

CH₂BrF

Methane, bromofluoro-

ch2fbr

696

CH₂FI

fluoroiodomethane

ch2fi

697

CH₂ClI

chloroiodomethane

ch2cli

698

CH₂BrI

bromoiodomethane

ch2bri

699

CH₂I₂

Diiodomethane

ch2i2

700

CH₂CHF⁺

fluoroethene cation

ch2chf+

701

C₂H₃Cl

Ethene, chloro-

ch2chcl

702

C₂H₃Br

vinyl bromide

c2h3br

703

C₂H₃I

Vinyl iodide

c2h3i

704

CH₃OCl

methyl hypochlorite

ch3ocl

705

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

706

CHClCH₃

1-chloroethyl radical

chclch3

707

C₂H₅F

fluoroethane

c2h5f

708

CH₃CH₂Cl

Ethyl chloride

c2h5cl

709

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

710

C₂H₅I

Ethyl iodide

c2h5i

711

KrF₂

Krypton difluoride

krf2

712

XeF₂

Xenon difluoride

xef2

713

B₄H₁₀

Tetraborane(10)

b4h10

714

C₄⁺

Carbon tetramer cation

c4+

715

C₄H₂

Diacetylene

c4h2

716

C₄H₂⁺

diacetlyene cation

c4h2+

717

C₂H₃CCH

1-Buten-3-yne

c2h3cch

718

C₄H₄

cyclobutadiene

cbd

719

H₂CCCCH₂

Butatriene

h2cccch2

720

C₄H₆

Cyclobutene

c822355

721

C₄H₆

Methylenecyclopropane

c6142730

722

CH₂CCHCH₃

1,2-Butadiene

butad12

723

CH₂CHCHCH₂

1,3-Butadiene

c106990

724

CH₃CCCH₃

2-Butyne

c503173

725

CHCCH₂CH₃

1-Butyne

c107006

726

CH₃CHCHCH₂

methylallyl radical

c4h7

727

C₄H₈

methylcyclopropane

mcp

728

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

729

CH₂CHCH₂CH₃

1-Butene

bute1

730

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

731

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

732

B(CH₃)₃

trimethylborane

bme3

733

Al(CH₃)₃

trimethyl aluminum

tma

734

C(CH₃)₃

Tert-butyl radical

tbutyl

735

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

736

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

737

CH₃CH(CH₃)CH₃

Isobutane

isobutane

738

SiH(CH₃)₃

trimethylsilane

trimsi

739

Li₃N

trilithium nitride

li3n

740

C₂N₂⁺

Cyanogen cation

c2n2+

741

P₄

Phosphorus tetramer

742

HCCCN

Cyanoacetylene

hcccn

743

C₃H₃N

acrylonitrile

ch2chcn

744

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

745

CH₃N₃

methyl azide

ch3n3

746

NH₂CCNH₂

Diaminoacetylene

daa

747

NH₂CH₂CN

Aminoacetonitrile

aan

748

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

749

CH₅N₃

Guanidine

guanidine

750

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

751

H₂NCHCHNH₂

diaminoethylene

dae

752

CH₆N₃⁺

guanidinium

ch6n3+

753

C₃H₇N

Cyclopropylamine

cpram

754

C₃H₇N

Azetidine

azet

755

C₄H₈

cyclobutane

cbutane

756

C₂H₈N₂

Ethylenediamine

ethdiam

757

CH₃NHNHCH₃

dimethyl hydrazine

dmh

758

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

759

N(CH₃)₃

Trimethylamine

trimeam

760

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

761

P(CH₃)₃

trimethylphosphine

tmp

762

As(CH₃)₃

trimethyl arsine

tmas

763

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

764

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

765

Li₂O₂

dilithium dioxide

li2o2

766

K₂O₂

dipotassium dioxide

k2o2

767

B₂O₂

Diboron dioxide

b2o2

768

CO₃

Carbon trioxide

co3

769

CO₃^--

carbonate

co3--

770

CS₃^--

Carbonotrithioate

cs3--

771

NO₃

Nitrogen trioxide

no3

772

NO₃^-

nitrate anion

no3-

773

NO₃⁺

nitrogen trioxide cation

no3+

774

SO₃^-

Sulfur trioxide anion

so3-

775

SO₃⁺

Sulfur trioxide cation

so3+

776

SeO₃

selenium trioxide

seo3

777

TeO₃

Tellurium trioxide

teo3

778

HCO₃^-

bicarbonate anion

hco3-

779

HSO₃

Hydroxysulfonyl radical

hso3

780

NH₂NO₂

nitramide

nh2no2

781

C₂H₂CO

cyclopropenone

c2h2co

782

HCCCHO

2-propynal

hcccho

783

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

784

H₂CO₃

Carbonic acid

h2co3

785

H₂CS₃

thiocarbonic acid

h2cs3

786

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

787

H₂SO₃

Sulfurous acid

h2so3

788

HOCH₂CN

cyanomethanol

hoch2cn

789

CH₃COO^-

acetate anion

ch3coo-

790

CH₃ONO

Methyl nitrite

ch3ono

791

NH₂COOH

Carbamic acid

nh2cooh

792

H₃BO₃

Boric acid

h3bo3

793

H₃CO₃⁺

carbonic acid, protonated

h3co3+

794

C₃H₄O

2-Propyn-1-ol

c107197

795

C₃H₄O

allenol

c9000071

796

C₃H₄O

Cyclopropanone

cpone

797

C₃H₄O

Methylketene

c6004440

798

NH₂CONH₂

Urea

urea

799

NH₂CONH₂⁺

Urea cation

urea+

800

NH₂CSNH₂

Thiourea

thiourea

801

C₂H₄O₂

1,3-dioxetane

c2h4o2

802

CH₃COOH

Acetic acid

ch3cooh

803

CH₃OCHO

methyl formate

ch3ocho

804

CHOCH₂OH

hydroxy acetaldehyde

haa

805

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

806

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

807

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

808

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

809

HCOOHH₂O

Formic acid water dimer

hcoohh2o

810

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

811

CH₃COCH₂

Acetonyl radical

ch3coch2

812

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

813

CH₃C(OH)=NH

Ethaninidic acid

eia

814

CH₃CHNOH

Acetaldoxime

acetaldoxime

815

CH₃CONH₂

Acetamide

acetamide

816

HCONHCH₃

N-methylformamide

nmfa

817

CH₃CSNH₂

Ethanethioamide

ch3csnh2

818

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

819

H₂NCOHNH₂⁺

urea, protonated

ureah+

820

C₂H₅OO

ethylperoxy radical

c2h5oo

821

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

822

C₃H₅OH

Cyclopropanol

cproh

823

C₃H₆O

2-Propen-1-ol

c107186

824

C₃H₆O

Acetone enol

enol

825

C₃H₆O

Oxetane

oxetane

826

C₃H₆O

Propylene oxide

prox

827

CH₃COCH₃^-

acetone anion

ch3coch3-

828

C₃H₆S

Thietane

thietane

829

C₃H₆S

Thiirane, methyl-

methiirane

830

CH₃CSCH₃

Thioacetone

ch3csch3

831

C₂H₆O₂

1,2-Ethanediol

ethdiol

832

CH₃OOCH₃

dimethylperoxide

dmp

833

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

834

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

835

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

836

HOCH₂CH₂NH₂

monoethanolamine

mea

837

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

838

CH₃OC₂H₅

Ethane, methoxy-

etome

839

C₃H₇SH

1-Propanethiol

prsh

840

CH₃CHSHCH₃

2-Propanethiol

isoprsh

841

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

842

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

843

Na₂F₂

Sodium Fluoride Dimer

na2f2

844

Na₂Cl₂

Disodium dichloride

na2cl2

845

C₂F₂

difluoroacetylene

c2f2

846

C₂Cl₂

dichloroacetylene

c2cl2

847

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

848

FNO₂

Nitryl fluoride

fno2

849

FONO

Nitrosyl hypofluorite

fono

850

ClNO₂

Nitryl chloride

clno2

851

ClONO

chlorine nitrite

clono

852

BrONO

Bromine nitrite

brono

853

N₂F₂

(Z)-Difluorodiazene

n2f2_z

854

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

855

COFCl

Carbonic chloride fluoride

cofcl

856

CCl₂O

Phosgene

cl2co

857

Cl₂CS

Thiophosgene

cl2cs

858

COBr₂

Carbonic dibromide

cobr2

859

BF₃

Borane, trifluoro-

bf3

860

BF₃^-

Borane, trifluoro- anion

bf3-

861

AlF₃

Aluminum trifluoride

alf3

862

BClF₂

Chlorodifluoroborane

bclf2

863

AlF₂Cl

Aluminum chloride difluoride

alclf2

864

ScF₃

Scandium trifluoride

ScF3

865

AlFCl₂

Aluminum dichloride fluoride

alcl2f

866

AlCl₃

Aluminum trichloride

alcl3

867

GaCl₃

Gallium trichloride

gacl3

868

BBr₃

Boron tribromide

bbr3

869

AlBr₃

Aluminum Bromide

albr3

870

ClO₃

Chlorine trioxide

clo3

871

ClO₃^-

chlorate anion

clo3-

872

BrO₃^-

Bromate anion

bro3-

873

CF₃

Trifluoromethyl radical

cf3

874

CF₃^-

Trifluoromethyl anion

cf3-

875

CF₃⁺

Trifluoromethyl cation

cf3+

876

SiF₃

Silicon trifluoride radical

sif3

877

SiF₃⁺

Silicon trifluoride cation

sif3+

878

CCl₃

Trichloromethyl radical

ccl3

879

CCl₃^-

Trichloromethyl anion

ccl3-

880

CCl₃⁺

Trichloromethyl cation

ccl3+

881

SiCl₃

trichlorosilyl radical

sicl3

882

SiCl₃⁺

trichlorosilyl cation

sicl3+

883

CBr₃

tribromomethyl radical

cbr3

884

FOOF

Perfluoroperoxide

foof

885

F₂SO

Thionyl Fluoride

f2so

886

ClOOCl

Dichlorine dioxide

cloocl

887

FSSF

Difluorodisulfane

fssf

888

S₂F₂

Thio-thionyl fluoride

s2f2

889

SOCl₂

thionyl chloride

socl2

890

SeOCl₂

selenium oxychloride

seocl2

891

NF₃^-

Nitrogen trifluoride anion

nf3-

892

NF₃⁺

Nitrogen trifluoride cation

nf3+

893

PF₃

Phosphorus trifluoride

pf3

894

AsF₃

Arsenic trifluoride

asf3

895

PCl₃

Phosphorus trichloride

pcl3

896

SbF₃

Antimony Trifluoride

sbf3

897

AsCl₃

Arsenous trichloride

ascl3

898

SbCl₃

Antimony Trichloride

sbcl3

899

PBr₃

Phosphorus tribromide

pbr3

900

AsBr₃

Arsenic tribromide

asbr3

901

NI₃

Nitrogen triiodide

ni3

902

PI₃

Phosphorus triiodide

pi3

903

ClSSCl

Disulfur dichloride

s2cl2

904

SF₃

Sulfur trifluoride

sf3

905

ClF₃

Chlorine trifluoride

clf3

906

BrF₃

Bromine trifluoride

brf3

907

IF₃

iodone trifluoride

if3

908

CHF₂Cl

difluorochloromethane

chf2cl

909

CHFCl₂

fluorodichloromethane

chfcl2

910

CDCl₃

trichloromethane-d

cdcl3

911

SiHCl₃

Trichlorosilane

sihcl3

912

CHF₂I

difluoroiodomethane

chf2i

913

CHBr₂F

dibromofluoromethane

chbr2f

914

CHFClI

fluorochloroiodomethane

chfcli

915

CHCl₂I

dichloroiodomethane

chcl2i

916

CHClBr₂

Methane, dibromochloro-

chclbr2

917

CHBr₃

bromoform

chbr3

918

CHI₃

Iodoform

chi3

919

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

920

C₂H₂F₂

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

c2h2f2e

921

C₂H₂F₂

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

c2h2f2z

922

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

923

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

924

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

925

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

926

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

927

CHClCHCl

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

chclchcle

928

CHClCHCl

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

chclchclz

929

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

930

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

931

CH₃COF

Acetyl fluoride

ch3cof

932

CH₂ClCHO

chloroacetaldehyde

ch2clcho

933

CH₃COCl

Acetyl Chloride

ch3cocl

934

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

935

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

936

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

937

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

938

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

939

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

940

CH₂CFCH₃

2-fluoropropene

2fpro

941

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

942

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

943

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

944

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

945

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

946

CH₂FCH₂CH₃

1-Fluoropropane

prf1

947

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

948

CH₃CH₂CH₂Br

n-propyl bromide

prbr

949

CH₃CHBrCH₃

i-propyl bromide

iprbr

950

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

951

C₅H₅

cyclopentadienyl radical

c5h5

952

C₅H₅^-

cylopentadienyl anion

c5h5-

953

C₅H₆

1,3-Cyclopentadiene

c542927

954

C₅H₆

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

c78808

955

C₅H₆

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

c2004695

956

C₅H₆

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

c1574409

957

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

958

C₅H₆

Cyclopropylacetylene

c6746947

959

C₅H₆

Propellane

propellane

960

C₅H₇

1,3-pentadienyl radical

pdyl

961

C₅H₇

cyclopentenyl radical

cpyl

962

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

963

C₅H₈

1,2-Pentadiene

c591957

964

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

965

C₅H₈

1,3-Pentadiene, (E)-

c2004708

966

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

967

C₅H₈

1,4-Pentadiene

c591935

968

C₅H₈

1-pentyne

a1pentyne

969

C₅H₈

2,3-Pentadiene

c591968

970

C₅H₈

Cyclobutane, methylene-

c1120565

971

C₅H₈

Cyclopentene

c142290

972

C₅H₈

Ethenylcyclopropane

c693867

973

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

974

C₅H₁₀

1-Butene, 2-methyl-

c563462

975

C₅H₁₀

2-Butene, 2-methyl-

c513359

976

C₅H₁₀

2-Pentene, (E)-

c646048

977

C₅H₁₀

2-Pentene, (Z)-

c627203

978

C₅H₁₀

Cyclopentane

c287923

979

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

980

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

981

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

982

C₅H₁₂

Butane, 2-methyl-

buta2

983

C₅H₁₂

Pentane

pentane

984

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

985

Si(CH₃)₄

tetramethylsilane

tms

986

N₂O₃

Dinitrogen trioxide

n2o3

987

C₃H₂N₂

Malononitrile

c3h2n2

988

CH₂N₄

1H-Tetrazole

1htz

989

C₃H₃N₂

imidazolyl radical

990

C₃H₃N₂^-

imidizolyl anion

im-

991

C₂H₃N₃

1H-1,2,4-Triazole

c288880

992

C₄H₄N

pyrrolide radical

c4h4n

993

C₄H₄N^-

pyrrolide anion

c4h4n-

994

C₃H₄N₂

1H-Imidazole

1himidaz

995

C₃H₄N₂

1H-Pyrazole

1hpyraz

996

C₃H₄N₂

2H-Imidazole

imid2h

997

C₃H₄N₂

4H-Imidazole

imid4h

998

C₄H₅N

(E)-2-Butenenitrile

c627269

999

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1000

C₄H₅N

2H-pyrrole

pyrrole2

1001

C₄H₅N

3H-pyrrole

pyrrole3

1002

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1003

C₄H₅N

Pyrrole

pyrrole

1004

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1005

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1006

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1007

C₄H₆N⁺

pyrrole, protonated

ppyr

1008

C₃H₆N₂

3-Aminopropionitrile

c151188

1009

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1010

CH₃CH₂CH₂CN

Butanenitrile

c109740

1011

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1012

C₅H₈

Spiropentane

c157404

1013

C₄H₉N

Cyclobutylamine

cbam

1014

C₄H₉N

Pyrrolidine

pyrrolidine

1015

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1016

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1017

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1018

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1019

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1020

NH(C₂H₅)₂

diethylamine

dea

1021

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1022

C₃O₂⁺

Carbon suboxide cation

c3o2+

1023

MgCO₃

Magnesium Carbonate

mgco3

1024

BeCO₃

Beryllium Carbonate

beco3

1025

CaCO₃

Calcium Carbonate

caco3

1026

ONONO

Nitrosyl nitrite

onono

1027

PO₄^---

phosphate

po4---

1028

SO₄^--

sulfate

so4--

1029

HOONO₂

peroxy nitric acid

hoono2

1030

HSO₄^-

bisulfate anion

hso4-

1031

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1032

C₃H₂O₂

Propiolic acid

c3h2o2

1033

CHOCOOH

oxo acetic acid

oaa

1034

CHOOCHO

diformyl ether

choocho

1035

H₂SO₄

Sulfuric acid

h2so4

1036

H₂SeO₄

Selenic acid

h2seo4

1037

C₃H₃NO

Oxazole

oxazole

1038

C₃H₃NS

Thiazole

thiazole

1039

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1040

CH₃NO₃

Methyl nitrate

ch3no3

1041

H₃PO₄

Phosphoric Acid

h3po4

1042

C₄H₄O⁺

Furan cation

furan+

1043

CH₃COCCH

3-butyn-2-one

c1423605

1044

C₄H₄S

Thiophene

furans

1045

C₄H₄Se

selenophene

c4h4se

1046

C₃H₄O₂

β–Propiolactone

beta

1047

C₃H₄O₂

2-Propenoic acid

propenoic2

1048

C₃H₄O₂

Methyl glyoxal

megly

1049

C₃H₄O₂

propanedial

1050

C₃H₄O₂

propenalol

1051

HOCHCCHOH

allenediol

aldiol

1052

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1053

C₂H₄O₃

trioxolane124

triox

1054

HOCH₂COOH

Hydroxyacetic acid

hac

1055

CH₂CHCONH₂

Acrylamide

c79061

1056

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1057

CH₅N₃S

Hydrazinecarbothioamide

c79196

1058

H₂NCH₂COOH

Glycine

glycine

1059

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1060

C₄H₆O

cis-2-butenal

butenal2c

1061

C₄H₆O

Cyclobutanone

cbutone

1062

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1063

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1064

CH₂CHOCHCH₂

Vinyl ether

vinylether

1065

CHOCHCHCH₃

2-Butenal

butenal2

1066

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1067

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1068

C₂H₆N₂O

Urea, methyl-

c598505

1069

C₃H₆O₂

1,3-Dioxolane

dioxolane

1070

CH₃CH₂COOH

Propanoic Acid

propanoic

1071

CH₃COOCH₃

methyl acetate

aame

1072

HCOOC₂H₅

Ethyl formate

faee

1073

C₂H₆O₂S

Dimethyl sulfone

c67710

1074

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1075

C₃H₇NO

dimethylformamide

dmf

1076

C₃H₇NO

Propanamide

propanam

1077

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1078

C₄H₈O

Cyclobutanol

c2919235

1079

C₄H₈O

Furan, tetrahydro-

thf

1080

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1081

CH₃COCH₂CH₃

2-Butanone

buta2one

1082

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1083

CHOCH₂CH₂CH₃

Butanal

butanal

1084

C₄H₈S

Thiophene, tetrahydro-

tht

1085

C₃H₈O₂

1,3-Propanediol

c504632

1086

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1087

C₃H₈O₂

Methane, dimethoxy-

c109875

1088

C₃H₈O₂

Propylene glycol

c57556

1089

C₃H₈S₂

1,3-Propanedithiol

c109808

1090

C₄H₁₀O

1-Butanol

butanol1

1091

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1092

C₄H₁₀O

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

butanol2

1093

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1094

C₄H₁₀O

Methyl propyl ether

meopr

1095

C₄H₁₀O

Propane, 2-methoxy-

c598538

1096

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1097

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1098

C₂H₅SC₂H₅

Diethyl sulfide

etset

1099

C₄H₉SH

1-Butanethiol

bush

1100

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1101

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1102

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1103

FNO₃

Fluorine nitrate

fno3

1104

ClONO₂

Chlorine nitrate

clono2

1105

BrONO₂

Bromine nitrate

brono2

1106

TiCl₄

Titanium tetrachloride

ticl4

1107

ClO₄^-

perchlorate anion

clo4-

1108

BF₄^-

tetrafluoroboron anion

bf4-

1109

ClFO₃

Perchloryl fluoride

clfo3

1110

SO₂F₂

Sulfuryl fluoride

so2f2

1111

SO₂Cl₂

Sulfuryl chloride

so2cl2

1112

F₃NO

Nitrogen trifluoride oxide

f3no

1113

F₃PO

Phosphoryl fluoride

pf3o

1114

Cl₃PO

Phosphoryl chloride

pcl3o

1115

CF₄

Carbon tetrafluoride

cf4

1116

SiF₄

Silicon tetrafluoride

sif4

1117

TiF₄

Titanium tetrafluoride

tif4

1118

CFCl₃

Trichloromonofluoromethane

cfcl3

1119

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1120

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1121

SiCl₄

Silane, tetrachloro-

sicl4

1122

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1123

CF₃I

trifluoroiodomethane

cf3i

1124

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1125

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1126

GeCl₄

Germanium Tetrachloride

gecl4

1127

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1128

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1129

CCl₃I

trichloroiodomethane

ccl3i

1130

CFBr₃

fluorotribromomethane

cfbr3

1131

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1132

CBr₃Cl

tribromochloromethane

cbr3cl

1133

CF₂I₂

difluorodiiodomethane

cf2i2

1134

CBr₄

Carbon tetrabromide

cbr4

1135

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1136

SiBr₄

Silicon tetrabromide

sibr4

1137

CBr₃I

tribromoiododmethane

cbr3i

1138

GeBr₄

Germanium tetrabromide

gebr4

1139

CI₄

tetraiodomethane

ci4

1140

SiI₄

silicon tetraiodide

sii4

1141

ClOF₃

Chlorine trifluoride oxide

clof3

1142

SeF₄

Selenium tetrafluoride

sef4

1143

SCl₄

Sulfur tetrachloride

scl4

1144

C₂HF₃

Trifluoroethylene

c2hf3

1145

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1146

CHClCCl₂

Trichloroethylene

chclccl2

1147

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1148

HClO₄

perchloric acid

hclo4

1149

HSO₃F

Fluorosulfonic acid

hso3f

1150

CF₃OH

trifluoromethanol

cf3oh

1151

CHClCCHCl

1,3-dichloroallene

chclcchcl

1152

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1153

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1154

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1155

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1156

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1157

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1158

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1159

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1160

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1161

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1162

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1163

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1164

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1165

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1166

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1167

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1168

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1169

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1170

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1171

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1172

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1173

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1174

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1175

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1176

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1177

CH₃CClCHCH₃

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

bute2cl2e

1178

CH₃CClCHCH₃

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

bute2cl2z

1179

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1180

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1181

C₄H₉F

1-fluorobutane

butaf1

1182

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1183

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1184

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1185

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1186

XeF₄

Xenon tetrafluoride

xef4

1187

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1188

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1189

C₆H₂

hexatriyne

c6h2

1190

C₆H₄

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

c6h4e

1191

C₆H₄

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

c6h4z

1192

C₆H₄

Benzyne

benzyne

1193

C₆H₅

phenyl

1194

C₆H₅^-

phenyl anion

phenyl-

1195

C₆H₆

Prismane

prismane

1196

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1197

C₆H₆

2,4-Hexadiyne

hexadiyne

1198

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1199

C₆H₆

Benzvalene

1200

C₆H₆

Dewar Benzene

dewar

1201

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1202

C₆H₆

Trimethylenecycopropane

tmcp

1203

C₆H₆⁺

Benzene cation

c6h6+

1204

C₆H₇⁺

benzene, protonated

c6h7+

1205

C₆H₈

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

c821078

1206

C₆H₈

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

c59660650

1207

C₆H₈

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

hexatri135

1208

C₆H₈

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

hetr234c

1209

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1210

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1211

C₆H₈

3-Methylenecyclopentene

c930267

1212

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1213

C₆H₈

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

c30830207

1214

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1215

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1216

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1217

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1218

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1219

C₆H₁₀

1,5-Hexadiene

c592427

1220

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1221

C₆H₁₀

1-Hexyne

hexyne1

1222

C₆H₁₀

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

hexdi24ee

1223

C₆H₁₀

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

hexdi24ez

1224

C₆H₁₀

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

hexdi24zz

1225

C₆H₁₀

2-Hexyne

c764352

1226

C₆H₁₀

3-Hexyne

hexyne3

1227

C₆H₁₀

cyclohexene

1228

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1229

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1230

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1231

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1232

C₆H₁₂

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

dmcb12t

1233

C₆H₁₂

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

dmcb13t

1234

C₆H₁₂

(E)-2-Hexene

e2hexene

1235

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1236

C₆H₁₂

(E)-hex-3-ene

e3hexene

1237

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1238

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1239

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1240

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1241

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1242

C₆H₁₂

3-methylenepentane

c760214

1243

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1244

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1245

C₆H₁₂

Cyclohexane

cyclohexane

1246

C₆H₁₂

Cyclopentane, methyl-

c96377

1247

C₆H₁₂

Ethylcyclobutane

c4806615

1248

C₆H₁₂

hex-1-ene

hexene1

1249

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1250

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1251

C₆H₁₄

Hexane

hexane

1252

C₆H₁₄

Pentane, 2-methyl-

penta2

1253

C₆H₁₄

Pentane, 3-methyl-

penta3

1254

C₄N₂

2-Butynedinitrile

c4n2

1255

N₃P₃

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

n3p3

1256

C₄H₂N₂

Fumaronitrile

c4h2n2

1257

C₂H₂N₄

sym-tetrazine

ttz

1258

C₃H₃N₃

1,3,5-Triazine

triazine135

1259

CH₃N₅

5-Aminotetrazole

c4418615

1260

C₄H₄N₂

1,3-Diazine

diazine13

1261

C₄H₄N₂

Pyrazine

pyrazine

1262

C₄H₄N₂

Pyridazine

pyridazine

1263

C₄H₄N₂

Succinonitrile

c110612

1264

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1265

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1266

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1267

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1268

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1269

C₅H₅N

Pyridine

pyridine

1270

B₃N₃H₆

borazine

1271

C₆H₆

Fulvene

fulvene

1272

C₅H₆N⁺

Pyridinium

c5h6n

1273

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1274

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1275

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1276

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1277

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1278

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1279

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1280

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1281

C₅H₉N

Pentanenitrile

c110598

1282

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1283

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1284

C₅H₁₁N

Cyclopentanamine

cypentam

1285

C₅H₁₁N

Piperidine

piper

1286

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1287

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1288

Li₂CO₃

Lithium Carbonate

li2co3

1289

Na₂CO₃

Sodium Carbonate

na2co3

1290

C₂O₄^--

oxalate anion

c2o4

1291

MgSO₄

Magnesium Sulfate

mgso4

1292

C₂H₂O₄

Oxalic Acid

oxalic

1293

C₂H₃NO₃

Oxamic acid

oxamic

1294

C₄H₄O₂

2(5H)-Furanone

furanone

1295

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1296

C₂H₄N₂O₂

Oxalamide

oxalamide

1297

C₂H₄N₂S₂

Ethanedithioamide

c79403

1298

C₂H₄CO₃

Ethylene carbonate

etco3

1299

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1300

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1301

C₄H₅NO

3-Methylisoxazole

isox3m

1302

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1303

C₄H₅NS

4-Methylthiazole

c693958

1304

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1305

C₅H₆O

2-methylfuran

furan2m

1306

C₅H₆O

3-Methylfuran

furan3m

1307

C₅H₆O

Pentadienal

pdal

1308

C₅H₆S

Thiophene, 2-methyl-

c554143

1309

C₅H₆S

Thiophene, 3-methyl-

c616444

1310

C₄H₆O₂

2,3-Butanedione

c431038

1311

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1312

C₄H₆O₂

Crotonic Acid

crot

1313

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1314

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1315

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1316

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1317

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1318

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1319

C₄H₆OS

Vinyl sulfoxide

c1115157

1320

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1321

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1322

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1323

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1324

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1325

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1326

C₄H₇NO

2-Pyrrolidinone

c616455

1327

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1328

C₄H₇NO

Methacrylamide

c79390

1329

C₄H₇NO

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

c1120645

1330

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1331

C₃H₇ONO

Propyl nitrite

prono

1332

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1333

CH₃CH(NH₂)COOH

Alanine

alanine

1334

CH₃NHCH₂COOH

Sarcosine

sarcosine

1335

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1336

NH₂COOC₂H₅

Urethane

urethane

1337

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1338

C₅H₈O

Cyclopentanone

c120923

1339

C₅H₈O

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

c1487156

1340

C₅H₈O

Methyl cyclopropyl ketone

c765435

1341

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1342

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1343

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1344

C₄H₈O₂

1,3-Dioxane

dioxan13

1345

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1346

C₄H₈O₂

1,4-Dioxane

dioxan14

1347

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1348

C₄H₈OS

s-Ethyl thioacetate

c625605

1349

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1350

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1351

C₄H₉NO

Butanamide

c541355

1352

C₄H₉NO

Propanamide, 2-methyl-

c563837

1353

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1354

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1355

C₅H₁₀O

2-methylbutyraldehyde

2meba

1356

C₅H₁₀O

2-Pentanone

mpk

1357

C₅H₁₀O

3-Pentanone

dek

1358

C₅H₁₀O

Cyclopentanol

c96413

1359

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1360

C₅H₁₀O

Pentanal

pal

1361

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1362

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1363

C₅H₁₀S

Cyclopentanethiol

c1679078

1364

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1365

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1366

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1367

C₄H₁₀O₂

1,3-Butanediol

budiol13

1368

C₄H₁₀O₂

1,4-Butanediol

budiol14

1369

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1370

C₄H₁₀OS

Diethyl sulfoxide

c70291

1371

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1372

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1373

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1374

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1375

C₅H₁₂O

1-Pentanol

pentanol1

1376

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1377

C₅H₁₂O

2-Pentanol

peol2

1378

C₅H₁₂O

3-Pentanol

pentan3ol

1379

C₅H₁₂O

Butane, 1-methoxy-

meobu

1380

C₅H₁₂O

Propane, 1-ethoxy-

proet

1381

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1382

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1383

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1384

C₅H₁₂S

1-Pentanethiol

c110667

1385

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1386

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1387

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1388

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1389

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1390

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1391

C₅H₁₂S

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

c6163640

1392

C₄F₂

difluorobutadiyne

c4f2

1393

ClCOClCO

Oxalyl chloride

oxcl

1394

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1395

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1396

B₂F₄

Diboron tetrafluoride

b2f4

1397

B₂Cl₄

Diboron tetrachloride

b2cl4

1398

C₂F₄

Tetrafluoroethylene

c2f4

1399

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1400

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1401

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1402

CFClCClF

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

cfclcclf

1403

CFClCFCl

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

cfclcfcl

1404

C₂FCl₃

fluorotrichloroethene

c2fcl3

1405

C₂Cl₄

Tetrachloroethylene

c2cl4

1406

C₂Br₄

tetrabromoethene

c2br4

1407

CF₃OF

Trifluoromethylhypofluorite

cf3of

1408

SiF₅^-

silicon pentafluoride anion

sif5-

1409

SOF₄

Sulfur tetrafluoride oxide

sof4

1410

AsF₅

Arsenic pentafluoride

asf5

1411

PCl₅

Phosphorus pentachloride

pcl5

1412

SF₅

Sulfur pentafluoride

sf5

1413

SF₅⁺

pentafluoro sulfur cation

sf5+

1414

SbCl₅

Antimony pentachloride

sbcl5

1415

BrF₅

bromine pentafluoride

brf5

1416

ClF₅

chlorinepentafluoride

clf5

1417

IF₅

pentafluoroiodine

if5

1418

CF₃CHO

trifluoroacetaldehyde

cf3cho

1419

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1420

CHFClCHClF

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

chfclchclf

1421

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1422

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1423

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1424

CHFClCHFCl

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

chfclchfcl

1425

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1426

CHCl₂CHCl₂

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

chcl2chcl2

1427

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1428

CF₃COOH

trifluoroacetic acid

cf3cooh

1429

C₄H₃ClO

Furan, 2-chloro

fur2cl

1430

C₄H₃ClO

Furan,3-chloro

fur3cl

1431

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1432

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1433

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1434

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1435

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1436

C₄H₈Cl₂

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

c2211678

1437

C₄H₈Cl₂

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

c4028562

1438

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1439

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1440

C₄H₈O₂

Butanoic acid

bua

1441

C₆H₅CH₂

benzyl radical

benzyl

1442

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1443

C₆H₅CH₃

toluene

1444

C₇H₈

cycloheptatriene

cht

1445

C₇H₈

Norbornadiene

norbor

1446

C₇H₈

Quadricyclane

qucy

1447

C₇H₁₂

Norbornane

nor

1448

C₇H₁₄

cycloheptane

c7h14

1449

C₇H₁₆

2-methylhexane

2mhex

1450

C₇H₁₆

3-methylhexane

hex3m

1451

C₇H₁₆

heptane

1452

CH(CN)₃

tricyanomethane

mecn3

1453

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1454

C₆H₇N

2-Methylpyridine

1455

C₆H₅NH₂

aniline

1456

C₆H₁₃N

2-Methylpiperidine

pip2m

1457

C₆H₁₃N

cyclohexanamine

cham

1458

C₆H₁₅N

triethylamine

tea

1459

N₂O₅

Dinitrogen pentoxide

n2o5

1460

C₄H₂O₃

Maleic Anhydride

malan

1461

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1462

C₆H₅O

phenoxy radical

phenoxy

1463

C₅H₅NO

2(1H)-Pyridinone

c72762006

1464

C₅H₅NO

2(3H)-Pyridinone

c9000048

1465

C₅H₅NO

2(5H)-Pyridinone

c9000037

1466

C₅H₅NO

2-Pyridinol

c109104

1467

C₅H₅NO

3(2H)-Pyridinone

c9000004

1468

C₅H₅NO

3(4H)-Pyridinone

c9000026

1469

C₅H₅NO

3(6H)-Pyridinone

c9000015

1470

C₅H₅NO

3-Pyridinol

c109002

1471

C₅H₅NO

4(1H)-Pryidinone

c9000060

1472

C₅H₅NO

4(3H)-Pryidinone

c9000059

1473

C₅H₅NO

4-Pyridinol

c626642

1474

C₆H₅OH

phenol

1475

C₆H₆O

2,4-Cyclohexadienone

c24599573

1476

C₆H₆O

2,5-Cyclohexadienone

c5664335

1477

C₆H₅SH

Benzenethiol

phsh

1478

HO₂CCHNH₂CH₂OH

Serine

serine

1479

C₅H₈O₂

Acetylacetone

acac

1480

C₄H₈O₂S

Sulfolane

sulfolane

1481

C₇H₁₀

Norbornene

norbornene

1482

CH(C₂H₃)₃

trivinyl methane

tvm

1483

C₆H₁₀O

cyclohexanone

chexo

1484

C₆H₁₂O

hexanal

c6h12o

1485

C₃H₇OC₃H₇

di-n-propyl ether

propr

1486

F₂CCCF₂

tetrafluoroallene

pfa

1487

CF₃COO^-

trifluoro acetate anion

cf3coo-

1488

CF₃COF

trifluoroacetyl fluoride

cf3cof

1489

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1490

PF₆

Hexafluorophosphate neutral

pf6

1491

PF₆^-

Hexafluorophosphate ion

pf6-

1492

SeF₆

Selenium hexafluoride

sef6

1493

SF₅Cl

sulfur chloropentafluoride

sf5cl

1494

CF₃CHF₂

pentafluoroethane

cf3chf2

1495

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1496

CF₃CHCl₂

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

cf3chcl2

1497

CHCl₂CClF₂

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

chcl2cclf2

1498

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1499

C₆H₅F

Fluorobenzene

bzf

1500

C₆H₅Cl

chlorobenzene

bzcl

1501

C₆H₅Br

bromobenzene

bzbr

1502

C₈H₆

Calicene

calicene

1503

C₆H₅CCH

phenylacetylene

phac

1504

C₈H₆

benzocyclobutadiene

bcbd

1505

C₈H₆

Pentalene

pentalene

1506

C₆H₅CHCH₂

Styrene

styrene

1507

C₈H₈

cyclooctatetraene

cot

1508

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1509

CH₃C₆H₄CH₃

meta-xylene

mxylene

1510

CH₃C₆H₄CH₃

paraxylene

pxylene

1511

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1512

C₈H₁₆

cyclooctane

cyclooct

1513

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1514

C₈H₁₈

Octane

c8h18

1515

C₆H₅CN

phenyl cyanide

phcn

1516

C₆H₁₂N₂

Triethylenediamine

ted

1517

C₄O₄^--

squarate dianion

c4o4--

1518

S₄N₄

Tetrasulfur tetranitride

s4n4

1519

S₈

Octasulfur

1520

C₆H₄O₂

parabenzoquinone

pbq

1521

C₄H₄N₂O₂

Uracil

uracil

1522

C₆H₅OCH₃

Anisole

anisole

1523

C₅H₉NO₂

Proline

proline

1524

C₆H₁₂O₂

Methyl pivalate

c598981

1525

C₆H₁₂O₂

Hexanoic acid

hexa

1526

C₄F₄

tetrafluorcyclobutadiene

c4f4

1527

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1528

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1529

CF₂ClCF₂Cl

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

cf2clcf2cl

1530

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1531

CF₂ClCFCl₂

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

cf2clcfcl2

1532

CF₃CCl₃

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

cf3ccl3

1533

C₂F₆

hexafluoroethane

c2f6

1534

C₂Cl₆

hexachloroethane

c2cl6

1535

IF₇

Iodine heptafluoride

if7

1536

C₆H₄F₂

metadifluorobenzene

mdfb

1537

C₆H₄F₂

orthodifluorobenzene

odfb

1538

C₆H₄F₂

1,4-difluorobenzene

pdfb

1539

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1540

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1541

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1542

C₆H₅NO

nitrosobenzene

bzno

1543

C₉H₈

Indene

indene

1544

C₉H₈

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

snt

1545

C₉H₁₂

n-propyl benzene

prbz

1546

C₉H₂₀

Nonane

nonane

1547

C(CN)₄

tetracyanomethane

c5n4

1548

C₅H₄N₄

purine

1549

C₈H₇N

Indole

indole

1550

C₃H₃N₃O₃

cyanuric acid

cyanuric

1551

C₆H₅NO₂

Nitrobenzene

c6h5no2

1552

C₆H₅COOH

benzoic acid

benzo

1553

CH₃COC₆H₅

acetophenone

acph

1554

C₃Cl₃N₃

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

c3cl3n3

1555

C₃F₆

hexafluoropropene

c3f6

1556

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1557

C₈H₁₈O

1-Octanol

octanol

1558

C₁₀H₈

Azulene

azu

1559

C₁₀H₈

naphthalene

naph

1560

C₁₀H₁₀

bullvalene

bullv

1561

C₁₀H₁₆

adamantane

1562

C₆N₄

Tetracyanoethylene

tcne

1563

C₆N₄^-

tetracyanoethylene anion

tcne-

1564

C₁₀H₂₂

Decane

decane

1565

C₄F₆

perfluorobutadiene

c4f6

1566

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1567

C₃F₈

perfluoropropane

c3f8

1568

Fe(CO)₅

Iron pentacarbonyl

ipc

1569

Fe(C₅H₅)₂

ferrocene

fecp2

1570

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1571

C₁₂H₈

Acenaphthylene

acenaph

1572

C₁₂H₈

biphenylene

biph

1573

C₁₂H₁₀

biphenyl

1574

C₁₂H₁₀

Heptalene

heptalene

1575

C₆H₁₂O₆

Inositol

inositol

1576

C₆F₆

hexafluorobenzene

c6f6

1577

S₂F₁₀

disulphur decafluoride

s2f10

1578

C₁₄H₁₀

Anthracene

anth

1579

C₁₄H₁₀

Phenanthrene

phenanthrene

1580

C₁₄H₁₄

Bibenzyl

bibenzyl

1581

C₁₂H₁₀N₂

azobenzene

1582

C₆H₅COC₆H₅

benzophenone

1583

C₁₆H₁₀

Pyrene

pyrene

1584

C₁₈H₁₂

Tetracene

tetracene

1585

C₁₉H₁₆

Triphenylmethane

tpm

1586

C₂₄H₁₂

Coronene

coronene

1587

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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