CCCBDB List of Species with completed calculations

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List of which calculations are completed at ROHF /TZVP

Jump to calculations not yet done

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
6	He⁺	Helium atom cation	²S	K_h
7	HeH⁺	Helium hydride cation	¹Σ	C_∞v
8	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
9	Li	Lithium atom	²S	K_h
10	Na	Sodium atom	²S	K_h
11	K	Potassium atom	²S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	NaH⁺	sodium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
16	Be⁺	Beryllium atom cation	²S	K_h
17	Mg⁺	Magnesium atom cation	²S	K_h
18	BeH	beryllium monohydride	²Σ	C_∞v
19	MgH	magnesium monohydride	²Σ	C_∞v
20	CaH	Calcium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
23	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
24	BeH₂⁺	Beryllium dihydride cation
25	B	Boron atom	²P	K_h
26	B	Boron atom	⁴P	K_h
27	B⁺	Boron atom cation	¹S	K_h
28	Al	Aluminum atom	²P	K_h
29	Al^-	Aluminum atom anion	³P	K_h
30	Al⁺	Aluminum atom cation	¹S	K_h
31	Sc	Scandium atom	²D	K_h
32	Sc⁺	Scandium cation	³D	K_h
33	Ga	Gallium atom	²P
34	Ga^-	Gallium atom anion	³P	O_h
35	Ga⁺	Gallium atom cation	¹S
36	BH	Boron monohydride	³Π	C_∞v
37	BH^-	boron monohydride anion	⁴Σ	C_∞v
38	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₂^-	boron dihydride anion	³B₁	C_2v
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃^-	aluminum trihydride anion		C_3v
44	BH₄	borohydride	²B₂	C_2v
45	BH₄^-	borohydride anion	¹A₁	T_d
46	C	Carbon atom	³P₀	K_h
47	C^-	Carbon atom anion	²D	K_h
48	C⁺	Carbon atom cation	²P	K_h
49	Si	Silicon atom	³P	K_h
50	Si^-	Silicon atom anion	⁴S	K_h
51	Si⁺	Silicon atom cation	²P	K_h
52	Ge	Germanium atom	³P	K_h
53	Ge^-	Germanium anion	⁴S	K_h
54	Ge⁺	Germanium cation	²P	K_h
55	CH	Methylidyne	²Π_1/2	C_∞v
56	SiH	Silylidyne	²Π	C_∞v
57	SiH^-	silicon monohydride anion	³Σ	C_∞v
58	GeH	germylidene	²Π	C_∞v
59	CH₂	Methylene	³B₁	C_2v
60	CH₂	Methylene	³Σ_G	D_∞h
61	CH₂^-	methylene anion	²B₁	C_2v
62	CH₂⁺	methylene cation	²A₁	C_2v
63	CH₂⁺	methylene cation	²Π	D_∞h
64	SiH₂	silicon dihydride	³B₁	C_2v
65	GeH₂^-	germylene anion	²B₁	C_2v
66	CH₃	Methyl radical	²A₁	D_3h
67	CH₃^-	methyl anion	¹A₁	C_3v
68	CH₃⁺	methyl cation	¹A₁^'	D_3h
69	SiH₃	Silyl radical	²A₁	C_3v
70	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
71	GeH₃	Germyl radical	²A₁	C_3v
72	GeH₃⁺	germyl cation	¹A₁^'	D_3h
73	N	Nitrogen atom	⁴S	K_h
74	N	Nitrogen atom	²D	K_h
75	N⁺	Nitrogen atom cation	³P	K_h
76	P	Phosphorus atom	⁴S	K_h
77	V	Vanadium atom	⁴F	K_h
78	V⁺	Vanadium atom cation	⁵D	K_h
79	As	Arsenic atomic	⁴S	K_h
80	As^-	Arsenic anion	³P	K_h
81	As⁺	Arsenic cation	³P	K_h
82	PH	phosphorus monohydride	³Σ^-	C_∞v
83	AsH	Arsenic monohydride	³Σ	C_∞v
84	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
85	NH₂	Amino radical	²B₁	C_2v
86	NH₂⁺	Amino cation	³B₁	C_2v
87	NH₃^-	Ammonia anion	²A₁	C_3v
88	NH₃⁺	ammonia cation	²A₂^"	D_3h
89	PH₃⁺	Phosphine cation	²A₁	C_3v
90	AsH₃⁺	Arsine cation	²A₁	C_3v
91	NH₄	Ammonium radical
92	PH₄	Phosphoranyl radical
93	O	Oxygen atom	³S	K_h
94	O⁺	Oxygen atom cation	⁴S	K_h
95	S	Sulfur atom	³P	K_h
96	S^-	Sulfur atom anion	²P	K_h
97	S⁺	Sulfur atom cation	⁴S	K_h
98	Se	Selenium atom	³P	K_h
99	Se^-	Selenium atom anion	²P	K_h
100	Se⁺	Selenium atom cation	⁴S	K_h
101	OH	Hydroxyl radical	²Π	C_∞v
102	OH⁺	hydoxyl cation	³Σ	C_∞v
103	HS	Mercapto radical	²Π	C_∞v
104	HS^-	mercapto anion	¹Σ	C_∞v
105	HS⁺	sulfur monohydride cation	³Σ	C_∞v
106	CrH	Chromium hydride	⁶Σ	C_∞v
107	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
108	HSe	Selenium monohydride	²Π	C_∞v
109	HSe⁺	selenium monohydride cation	³Σ	C_∞v
110	H₂O^-	water anion	²A₁	C_2v
111	H₂O^-	water anion	²A^'	C_s
112	H₂O⁺	water cation	²B₁	C_2v
113	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
114	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
115	H₂Se	Hydrogen selenide	¹A₁	C_2v
116	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
117	H₃S⁺	Sulfonium cation	¹A₁	C_3v
118	F	Fluorine atom	²P	K_h
119	F^-	Fluorine atom anion	¹S	K_h
120	F⁺	Fluorine atom cation	³S	K_h
121	F⁺	Fluorine atom cation	¹D	K_h
122	Cl	Chlorine atom	²P	K_h
123	Cl⁺	Chlorine atom cation	³P	K_h
124	Cl⁺	Chlorine atom cation	¹D	K_h
125	Br	Bromine atom	²P	K_h
126	Br^-	Bromine atom anion	¹S	K_h
127	Br⁺	Bromine atom cation	³P	K_h
128	HF^-	hydrogen fluoride anion	²Σ	C_∞v
129	HF⁺	hydrogen fluoride cation	²Π	C_∞v
130	HCl^-	hydrogen chloride anion	²Σ	C_∞v
131	HCl⁺	hydrogen chloride cation	²Π	C_∞v
132	HBr	hydrogen bromide	¹Σ	C_∞v
133	HBr^-	hydrogen bromide anion	²Σ	C_∞v
134	HBr⁺	hydrogen bromide cation	²Π	C_∞v
135	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
136	Ne	Neon atom
137	Ne⁺	Neon atom cation	²P	K_h
138	Kr⁺	Krypton cation	²P	K_h
139	NeH	neon hydrogen	²Σ	C_∞v
140	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
141	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
142	NaK⁺	Sodium Potassium diatomic cation		1
143	LiBe	Lithium Beryllium	²Σ	C_∞v
144	LiMg	Lithium magnesium	²Σ	C_∞v
145	NaBe	Sodium Beryllium	²Σ	C_∞v
146	NaMg	Sodium Magnesium	²Σ	C_∞v
147	Be₂	Beryllium diatomic	³Π_g	D_∞h
148	LiB	Lithium boride	³Π	C_∞v
149	BeB	Beryllium monoboride	²Π	C_∞v
150	B₂	Boron diatomic	³Σ_g	D_∞h
151	B₂⁺	Boron diatomic cation	²Π	D_∞h
152	BAl	Boron Aluminum	³Σ	C_∞v
153	BGa	Boron Gallium	³Σ	C_∞v
154	AlGa	Aluminum Gallium	³Σ	C_∞v
155	Ga₂	Gallium diatomic	³P_iu
156	HBBH	Diborane(2)	³Σ_G	D_∞h
157	B₂H₆⁺	Diborane cation
158	LiC	Lithium Carbide	⁴Σ	C_∞v
159	BeC	Beryllium Carbide	³Σ^-	C_∞v
160	BeC	Beryllium Carbide
161	CaC	Calcium monocarbide
162	BC	boron monocarbide	⁴Σ^-	C_∞v
163	AlC	Aluminum carbide	⁴Σ	C_∞v
164	BSi	Boron silicide	⁴Σ	C_∞v
165	BSi	Boron silicide	²Σ	C_∞v
166	C₂	Carbon diatomic	³Σ_g^-
167	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
168	SiC	silicon monocarbide	³Σ	C_∞v
169	GeC	Germanium monocarbide	¹Σ	C_∞v
170	SiGe	Silicon Germanium
171	Ge₂	Germanium diatomic	³Σ_g	D_∞h
172	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
173	C₂H	Ethynyl radical	²Σ	C_∞v
174	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
175	C₂H₂⁺	acetylene cation
176	CCH₂	vinylidene	³B₂	C_2v
177	H₂CC^-	vinylidene anion
178	HCCH^-	acetylene anion
179	HCCH^-	acetylene anion
180	CH₃Li	methyl lithium	¹A₁	C_3v
181	C₂H₃	vinyl	²A^'	C_s
182	C₂H₄^-	Ethylene anion	²A_g	C_2h
183	C₂H₄⁺	Ethylene cation	²B₃	D₂
184	C₂H₅	Ethyl radical	²A^'	C_s
185	C₂H₆⁺	ethane cation	²B_g	C_2h
186	C₂H₆⁺	ethane cation	²A_g	C_i
187	LiN	Lithium Nitride	³Σ	C_∞v
188	LiP	Lithium monophosphide
189	BeN	Beryllium mononitride	⁴Σ	C_∞v
190	BeN	Beryllium mononitride	²Π	C_∞v
191	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
192	MgN	Magnesium Nitride
193	MgN	Magnesium Nitride
194	BP	Boron monophosphide	³Π	C_∞v
195	AlP	Aluminum monophosphide	³Σ	C_∞v
196	AlP	Aluminum monophosphide	³Π	C_∞v
197	GaN	Gallium mononitride	³Π	C_∞v
198	GaP	Gallium monophosphide	³Σ	C_∞v
199	GaAs	Gallium arsenide	³Π
200	GaAs	Gallium arsenide	¹Σ
201	BN	boron nitride	³Π	C_∞v
202	CN	Cyano radical	²Σ	C_∞v
203	SiP	Silicon monophosphide	²Π	C_∞v
204	N₂	Nitrogen diatomic
205	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
206	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
207	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
208	HNC⁺	hydrogen isocyanide cation
209	HCP⁺	Phosphaethyne cation
210	CNH₂	Aminomethylidyne radical	²B₂	C_2v
211	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
212	HCNH	methyleneazane	²A^'	CS cis
213	HCNH	methyleneazane	²A^'	CS trans
214	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
215	CH₂NH⁺	Methanimine cation
216	CHNH₂⁺	Aminocarbene cation
217	N₂H₄⁺	hydrazine cation	²A_G	C_2h
218	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
219	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
220	LiO	lithium oxide	²Σ	C_∞v
221	LiS	Lithium monosulfide	²Π	C_∞v
222	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
223	NaO	sodium monoxide	²Σ	C_∞v
224	KO	Potassium monoxide	²Σ	C_∞v
225	KO⁺	Potassium monoxide cation	³Σ	C_∞v
226	NaS	Sodium sulfide	²Π	C_∞v
227	LiSe	Lithium monoselenide
228	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
229	BO	boron monoxide	²Σ	C_∞v
230	ScO	Scandium monoxide	²Σ	C_∞v
231	GaO	Gallium monoxide	²Σ	C_∞v
232	GaS	Gallium monosulfide
233	CO	Carbon monoxide	³Π	C_∞v
234	CO^-	carbon monoxide anion	²Π	C_∞v
235	CO⁺	carbon monoxide cation	²Σ	C_∞v
236	TiO	Titanium monoxide	³Δ	C_∞v
237	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
238	SiSe⁺	Silicon Monoselenide cation
239	NO	Nitric oxide	²Π	C_∞v
240	NO^-	nitric oxide anion	³Σ	C_∞v
241	NS	Mononitrogen monosulfide	²Π	C_∞v
242	NS^-	nitrogen sulfide anion	³Σ	C_∞v
243	PO	Phosphorus monoxide	²Π	C_∞v
244	PS	phosphorus sulfide	²Σ	C_∞v
245	VO	Vanadium monoxide	⁴Σ^-
246	NSe	Nitrogen monoselenide	²Π	C_∞v
247	AsS	Arsenic monosulfide	²Π	C_∞v
248	PSe	Phosphorus monoselenide	²Π	C_∞v
249	AsSe	Arsenic monoselenide	²Π	C_∞v
250	O₂^-	oxygen diatomic anion	²Π	D_∞h
251	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
252	SO	Sulfur monoxide	³Σ	C_∞v
253	SO	Sulfur monoxide	¹Σ	C_∞v
254	SO⁺	sulfur monoxide cation	²Π	C_∞v
255	S₂	Sulfur diatomic	³Σ_g	D_∞h
256	SeO	Selenium monoxide	³Σ	C_∞v
257	Se₂	Selenium diatomic	³Σ_g	D_∞h
258	BeOH	beryllium monohydroxide	²A^'	C_s
259	COH	Hydroxymethylidyne
260	HCO	Formyl radical	²A^'	C_s
261	HCO^-	formyl anion	¹A^'	C_s
262	HCO⁺	Formyl cation	¹Σ	C_∞v
263	HNO	Nitrosyl hydride	¹A^'	C_s
264	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
265	NOH	Hydroxyimidogen	³A^"	C_s
266	NOH⁺	O-protonated nitric oxide	²A^'	C_s
267	HO₂	Hydroperoxy radical	²A^"	C_s
268	HO₂⁺	Hydroperoxy cation	³A^"	C_s
269	SOH	Sulfur Hydroxide
270	SOH⁺	Sulfur Monoxide, protonated
271	HS₂	Thiosulfeno radical	²A^"	C_s
272	H₂CO^-	formaldehyde anion	²A^'	C_s
273	H₂CO^-	formaldehyde anion
274	H₂CO⁺	formaldehyde cation	²B₂	C_2v
275	H₂CS^-	thioformaldehyde anion
276	H₂CS^-	thioformaldehyde anion
277	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
278	H₂NO	nitroxide	²B₁	C_2v
279	H₂NO	nitroxide	²A^'	C_s
280	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
281	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
282	CH₂OH	Hydroxymethyl radical	²A	C₁
283	CH₃O⁺	Methoxy cation	³A₁	C_3v
284	NH₂OH⁺	Hydroxylamine cation
285	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
286	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
287	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
288	CH₃OH⁺	Methyl alcohol cation	²A	C₁
289	CH₃SH⁺	Methanethiol cation	²A^"	C_s
290	NH₂OH₂⁺	protonated hydroxylamine
291	NH₃OH⁺	N-protonated hydroxylamine
292	NaF⁺	sodium fluoride cation	²Σ	C_∞v
293	LiF⁺	lithium fluoride cation	²Π	C_∞v
294	TiCl	Titanium Monochloride	⁴Σ	C_∞v
295	ZnF	Zinc monofluoride	²Σ	C_∞v
296	CaBr	Calcium monobromide
297	GaF	Gallium monofluoride	¹Σ	C_∞v
298	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
299	GaCl	Gallium monochloride	¹Σ_G	C_∞v
300	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
301	CF	Fluoromethylidyne	²Π	C_∞v
302	SiF	silicon monofluoride	²Π	C_∞v
303	SiF^-	silicon monofluoride anion	³Σ	C_∞v
304	SiCl	Clorosilylidyne	²Π	C_∞v
305	CBr	Carbon monobromide	²Π	C_∞v
306	GeF	Germanium monofluoride	²Π	C_∞v
307	GeCl	Germanium monochloride	²Π	C_∞v
308	SiBr	Silicon monobromide	²Π	C_∞v
309	SiBr⁺	Silicon monobromide cation
310	NCl	nitrogen monochloride	³Σ	C_∞v
311	AsF	Arsenic monofluoride	³Σ	C_∞v
312	NBr	nitrogen monobromide	³Σ^-	C_∞v
313	AsCl	Arsenic monochloride	³Σ	C_∞v
314	PBr	Phosphorus monobromide
315	FO	Oxygen monofluoride	²Π	C_∞v
316	ClO	Monochlorine monoxide	²Π	C_∞v
317	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
318	SF	Monosulfur monofluoride	²Π	C_∞v
319	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
320	SCl	sulfur monochloride	²Π	C_∞v
321	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
322	BrO	Bromine monoxide	²Π	C_∞v
323	BrO⁺	Bromine monoxide cation
324	SeF	Selenium monofluoride	²Π	C_∞v
325	SBr	Sulfur monobromide radical
326	SBr⁺	Sulfur monobromide cation
327	SeCl	Selenium monochloride	²Π	C_∞v
328	SeBr	Selenium monobromide
329	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
330	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
331	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
332	ClF⁺	clorine monofluoride cation	²Π	C_∞v
333	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
334	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
335	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
336	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
337	HCF	Fluoromethylene	³A^"	C_s
338	HCCl	Chloromethylene	³A^"	C_s
339	CHBr	bromomethylene	³A^"	C_s
340	HOCl⁺	hypochlorous acid cation
341	HOBr⁺	Hypobromous acid cation	²A^"	C_s
342	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
343	CH₂Br	bromomethyl radical	²A^'	C_s
344	CH₂Br	bromomethyl radical
345	CH₂F	fluoromethyl radical	²A	C_s
346	CH₂Cl	chloromethyl radical	²A^'	C_s
347	CH₂Cl	chloromethyl radical	²B₁	C_2v
348	CH₃F⁺	methyl fluoride cation
349	CH₃Cl⁺	Methyl chloride cation
350	CH₃Br	methyl bromide	¹A₁	C_3v
351	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
352	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
353	Li₃	Lithium trimer	²B₂	C_2v
354	C₃	carbon trimer	¹A₁	C_2v
355	C₃H₃	cyclopropenyl radical	²A^'	C_s
356	C₃H₅	Allyl radical	²A₂	C_2v
357	C₃H₅	Allyl radical	²A^"	C_s
358	CH₃CHCH	1-propenyl radical	²A^'	C_s
359	C₃H₇	n-Propyl radical	²A^"	C₁
360	CH₃CHCH₃	Isopropyl radical	²A	C₂
361	LiCN	lithium cyanide	¹Σ	C*V LiCN
362	ZnCN	Zinc monocyanide	²Σ	C_∞v
363	ZnNC	Zinc isocyanide	²Σ	C_∞v
364	CNN	Diazocarbene
365	NCN	Cyanoimidogen	³Σ_g	D_∞h
366	N₃	azide radical	²Π_g	D_∞h
367	N₃⁺	azide cation	³Σ_g	D_∞h
368	N₃⁺	azide cation	³Σ	C_∞v
369	HCCN	cyanomethylene	³A^"	C_s
370	HCCN	cyanomethylene	³Σ	C_∞v
371	HCCN	cyanomethylene
372	HN₃	hydrogen azide	¹A^'	C_s
373	HN₃⁺	Hydrazoic acid cation
374	CH₃CN^-	acetonitrile anion	²E	C_3v
375	CH₃CN^-	acetonitrile anion	²A^'	C_s
376	HCNCH₂⁺	2H-Azirine cation
377	CH₂CHNH	vinylazine	²A^"	CS cis
378	CH₂CHNH	vinylazine	²A^"	CS trans
379	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
380	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
381	LiO₂	Lithium dioxide
382	NaO₂	Sodium superoxide
383	CCO	Dicarbon monoxide	³Σ	C_∞v
384	NCO	isocyanato radical	²Π	C_∞v
385	N₂O^-	Nitrous oxide anion	²A^'	C_s
386	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
387	CS₂^-	Carbon disulfide anion	²A₁	C_2v
388	NO₂	Nitrogen dioxide	²A₁	C_2v
389	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
390	NSO	sulfinyl amidogen
391	SNO	Nitrogen oxide sulfide
392	AsO₂	Aresenic dioxide	²A₁	C_2v
393	SO₂	Sulfur dioxide	¹A₁	C_2v
394	S₃^-	Sulfur trimer anion	²B₁	C_2v
395	S₃⁺	Sulfur trimer cation	²B₂	C_2v
396	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
397	HCCO	ketenyl radical	²Π	C_∞v
398	HCCO	ketenyl radical	²A^"	C_s
399	HCOO	formate neutral radical	²A^'	C_s
400	HOCO	Hydrocarboxyl radical	¹A^'	cis
401	HOCO	Hydrocarboxyl radical	¹A^'	trans
402	C₂H₄O⁺	ethylene oxide cation
403	CH₃CHO⁺	acetaldehyde cation
404	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
405	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
406	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
407	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
408	CH₃CH₂SH	ethanethiol	¹A^'	C_s
409	CH₃SCH₃⁺	dimethyl sulfide cation
410	CuF₂	Copper difluoride	²Π_g	D_∞h
411	FCO	Carbonyl fluoride	²A^'	C_s
412	ClCO	carbonyl monochloride	²Σ	C_∞v
413	BF₂	Boron difluoride radical	²A₁	C_2v
414	SiF₂	Silicon difluoride	³B₁	C_2v
415	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
416	CBr₂	dibromomethylene	³B₁	C_2v
417	FOO⁺	Fluorine dioxide cation
418	OClO	Chlorine dioxide	²B₁	D_∞h
419	OClO^-	Chlorine dioxide anion	¹A^'	C_s
420	ClSO	Sulfur chloride oxide	²A^"	C_s
421	BrOO	Bromine dioxide
422	OBrO	Bromine dioxide radical	²B₁	C_2v
423	PF₂	Phosphorus difluoride
424	SF₂^-	sulfur difluoride anion	²A^'	C_s
425	SF₂^-	sulfur difluoride anion	²Π	D_∞h
426	HFCO⁺	formyl fluoride cation	²A^'	C_s
427	CHCl₂	dichloromethyl radical	²B₁	C_2v
428	CHCl₂	dichloromethyl radical	²A^'	C_s
429	CHF₂	difluoromethyl radical	²A	C_s
430	CHFCl	Chlorofluoromethyl radical
431	CHBr₂	dibromomethyl radical
432	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
433	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
434	CHClCH₃	1-chloroethyl radical	²A	C₁
435	C₄	Carbon tetramer	³Σ_g	D_∞h
436	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
437	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
438	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
439	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
440	C₂H₂O₂	Ethanedial	¹A_g	C_2h
441	CH₃COCH₂	Acetonyl radical	²A^"	C_s
442	CH₃COCH₃^-	acetone anion	²A^'	C_s
443	CF₂O⁺	Carbonic difluoride cation
444	BF₃⁺	boron trifluoride cation	²B₂	C_2v
445	BF₃⁺	boron trifluoride cation
446	BCl₃⁺	Boron Trichloride cation
447	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
448	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
449	CF₂Cl	difluorochloromethyl radical
450	SiF₃	Silicon trifluoride radical	²A₁	C_3v
451	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
452	CFCl₂	dichlorofluoromethyl radical
453	CBr₃	tribromomethyl radical
454	NF₃	Nitrogen trifluoride	¹A₁	C_3v
455	SF₃	Sulfur trifluoride	²A^'	C_s
456	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
457	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
458	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
459	C₄H₄N	pyrrolide radical	²A₂	C_2v
460	CBr₄	Carbon tetrabromide	¹A₁	T_d
461	SF₅	Sulfur pentafluoride	²A₁	C_4v
462	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
463	PF₆	Hexafluorophosphate neutral	²B₂	C_2v

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

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Sodium atom

²S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Be⁺

Beryllium atom cation

²S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

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

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

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

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

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

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

NH₄

Ammonium radical

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

O⁺

Oxygen atom cation

⁴S

K_h

Sulfur atom

³P

K_h

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

100

Se⁺

Selenium atom cation

⁴S

K_h

101

Hydroxyl radical

²Π

C_∞v

102

OH⁺

hydoxyl cation

³Σ

C_∞v

103

Mercapto radical

²Π

C_∞v

104

HS^-

mercapto anion

¹Σ

C_∞v

105

HS⁺

sulfur monohydride cation

³Σ

C_∞v

106

CrH

Chromium hydride

⁶Σ

C_∞v

107

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

108

HSe

Selenium monohydride

²Π

C_∞v

109

HSe⁺

selenium monohydride cation

³Σ

C_∞v

110

H₂O^-

water anion

²A₁

C_2v

111

H₂O^-

water anion

²A^'

C_s

112

H₂O⁺

water cation

²B₁

C_2v

113

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

114

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

115

H₂Se

Hydrogen selenide

¹A₁

C_2v

116

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

117

H₃S⁺

Sulfonium cation

¹A₁

C_3v

118

Fluorine atom

²P

K_h

119

F^-

Fluorine atom anion

¹S

K_h

120

F⁺

Fluorine atom cation

³S

K_h

121

F⁺

Fluorine atom cation

¹D

K_h

122

Chlorine atom

²P

K_h

123

Cl⁺

Chlorine atom cation

³P

K_h

124

Cl⁺

Chlorine atom cation

¹D

K_h

125

Bromine atom

²P

K_h

126

Br^-

Bromine atom anion

¹S

K_h

127

Br⁺

Bromine atom cation

³P

K_h

128

HF^-

hydrogen fluoride anion

²Σ

C_∞v

129

HF⁺

hydrogen fluoride cation

²Π

C_∞v

130

HCl^-

hydrogen chloride anion

²Σ

C_∞v

131

HCl⁺

hydrogen chloride cation

²Π

C_∞v

132

HBr

hydrogen bromide

¹Σ

C_∞v

133

HBr^-

hydrogen bromide anion

²Σ

C_∞v

134

HBr⁺

hydrogen bromide cation

²Π

C_∞v

135

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

136

Neon atom

137

Ne⁺

Neon atom cation

²P

K_h

138

Kr⁺

Krypton cation

²P

K_h

139

NeH

neon hydrogen

²Σ

C_∞v

140

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

141

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

142

NaK⁺

Sodium Potassium diatomic cation

143

LiBe

Lithium Beryllium

²Σ

C_∞v

144

LiMg

Lithium magnesium

²Σ

C_∞v

145

NaBe

Sodium Beryllium

²Σ

C_∞v

146

NaMg

Sodium Magnesium

²Σ

C_∞v

147

Be₂

Beryllium diatomic

³Π_g

D_∞h

148

LiB

Lithium boride

³Π

C_∞v

149

BeB

Beryllium monoboride

²Π

C_∞v

150

B₂

Boron diatomic

³Σ_g

D_∞h

151

B₂⁺

Boron diatomic cation

²Π

D_∞h

152

BAl

Boron Aluminum

³Σ

C_∞v

153

BGa

Boron Gallium

³Σ

C_∞v

154

AlGa

Aluminum Gallium

³Σ

C_∞v

155

Ga₂

Gallium diatomic

³P_iu

156

HBBH

Diborane(2)

³Σ_G

D_∞h

157

B₂H₆⁺

Diborane cation

158

LiC

Lithium Carbide

⁴Σ

C_∞v

159

BeC

Beryllium Carbide

³Σ^-

C_∞v

160

BeC

Beryllium Carbide

161

CaC

Calcium monocarbide

162

boron monocarbide

⁴Σ^-

C_∞v

163

AlC

Aluminum carbide

⁴Σ

C_∞v

164

BSi

Boron silicide

⁴Σ

C_∞v

165

BSi

Boron silicide

²Σ

C_∞v

166

C₂

Carbon diatomic

³Σ_g^-

167

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

168

SiC

silicon monocarbide

³Σ

C_∞v

169

GeC

Germanium monocarbide

¹Σ

C_∞v

170

SiGe

Silicon Germanium

171

Ge₂

Germanium diatomic

³Σ_g

D_∞h

172

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

173

C₂H

Ethynyl radical

²Σ

C_∞v

174

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

175

C₂H₂⁺

acetylene cation

176

CCH₂

vinylidene

³B₂

C_2v

177

H₂CC^-

vinylidene anion

178

HCCH^-

acetylene anion

179

HCCH^-

acetylene anion

180

CH₃Li

methyl lithium

¹A₁

C_3v

181

C₂H₃

vinyl

²A^'

C_s

182

C₂H₄^-

Ethylene anion

²A_g

C_2h

183

C₂H₄⁺

Ethylene cation

²B₃

D₂

184

C₂H₅

Ethyl radical

²A^'

C_s

185

C₂H₆⁺

ethane cation

²B_g

C_2h

186

C₂H₆⁺

ethane cation

²A_g

C_i

187

LiN

Lithium Nitride

³Σ

C_∞v

188

LiP

Lithium monophosphide

189

BeN

Beryllium mononitride

⁴Σ

C_∞v

190

BeN

Beryllium mononitride

²Π

C_∞v

191

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

192

MgN

Magnesium Nitride

193

MgN

Magnesium Nitride

194

Boron monophosphide

³Π

C_∞v

195

AlP

Aluminum monophosphide

³Σ

C_∞v

196

AlP

Aluminum monophosphide

³Π

C_∞v

197

GaN

Gallium mononitride

³Π

C_∞v

198

GaP

Gallium monophosphide

³Σ

C_∞v

199

GaAs

Gallium arsenide

³Π

200

GaAs

Gallium arsenide

¹Σ

201

boron nitride

³Π

C_∞v

202

Cyano radical

²Σ

C_∞v

203

SiP

Silicon monophosphide

²Π

C_∞v

204

N₂

Nitrogen diatomic

205

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

206

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

207

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

208

HNC⁺

hydrogen isocyanide cation

209

HCP⁺

Phosphaethyne cation

210

CNH₂

Aminomethylidyne radical

²B₂

C_2v

211

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

212

HCNH

methyleneazane

²A^'

CS cis

213

HCNH

methyleneazane

²A^'

CS trans

214

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

215

CH₂NH⁺

Methanimine cation

216

CHNH₂⁺

Aminocarbene cation

217

N₂H₄⁺

hydrazine cation

²A_G

C_2h

218

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

219

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

220

LiO

lithium oxide

²Σ

C_∞v

221

LiS

Lithium monosulfide

²Π

C_∞v

222

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

223

NaO

sodium monoxide

²Σ

C_∞v

224

Potassium monoxide

²Σ

C_∞v

225

KO⁺

Potassium monoxide cation

³Σ

C_∞v

226

NaS

Sodium sulfide

²Π

C_∞v

227

LiSe

Lithium monoselenide

228

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

229

boron monoxide

²Σ

C_∞v

230

ScO

Scandium monoxide

²Σ

C_∞v

231

GaO

Gallium monoxide

²Σ

C_∞v

232

GaS

Gallium monosulfide

233

Carbon monoxide

³Π

C_∞v

234

CO^-

carbon monoxide anion

²Π

C_∞v

235

CO⁺

carbon monoxide cation

²Σ

C_∞v

236

TiO

Titanium monoxide

³Δ

C_∞v

237

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

238

SiSe⁺

Silicon Monoselenide cation

239

Nitric oxide

²Π

C_∞v

240

NO^-

nitric oxide anion

³Σ

C_∞v

241

Mononitrogen monosulfide

²Π

C_∞v

242

NS^-

nitrogen sulfide anion

³Σ

C_∞v

243

Phosphorus monoxide

²Π

C_∞v

244

phosphorus sulfide

²Σ

C_∞v

245

Vanadium monoxide

⁴Σ^-

246

NSe

Nitrogen monoselenide

²Π

C_∞v

247

AsS

Arsenic monosulfide

²Π

C_∞v

248

PSe

Phosphorus monoselenide

²Π

C_∞v

249

AsSe

Arsenic monoselenide

²Π

C_∞v

250

O₂^-

oxygen diatomic anion

²Π

D_∞h

251

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

252

Sulfur monoxide

³Σ

C_∞v

253

Sulfur monoxide

¹Σ

C_∞v

254

SO⁺

sulfur monoxide cation

²Π

C_∞v

255

S₂

Sulfur diatomic

³Σ_g

D_∞h

256

SeO

Selenium monoxide

³Σ

C_∞v

257

Se₂

Selenium diatomic

³Σ_g

D_∞h

258

BeOH

beryllium monohydroxide

²A^'

C_s

259

COH

Hydroxymethylidyne

260

HCO

Formyl radical

²A^'

C_s

261

HCO^-

formyl anion

¹A^'

C_s

262

HCO⁺

Formyl cation

¹Σ

C_∞v

263

HNO

Nitrosyl hydride

¹A^'

C_s

264

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

265

NOH

Hydroxyimidogen

³A^"

C_s

266

NOH⁺

O-protonated nitric oxide

²A^'

C_s

267

HO₂

Hydroperoxy radical

²A^"

C_s

268

HO₂⁺

Hydroperoxy cation

³A^"

C_s

269

SOH

Sulfur Hydroxide

270

SOH⁺

Sulfur Monoxide, protonated

271

HS₂

Thiosulfeno radical

²A^"

C_s

272

H₂CO^-

formaldehyde anion

²A^'

C_s

273

H₂CO^-

formaldehyde anion

274

H₂CO⁺

formaldehyde cation

²B₂

C_2v

275

H₂CS^-

thioformaldehyde anion

276

H₂CS^-

thioformaldehyde anion

277

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

278

H₂NO

nitroxide

²B₁

C_2v

279

H₂NO

nitroxide

²A^'

C_s

280

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

281

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

282

CH₂OH

Hydroxymethyl radical

²A

C₁

283

CH₃O⁺

Methoxy cation

³A₁

C_3v

284

NH₂OH⁺

Hydroxylamine cation

285

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

286

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

287

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

288

CH₃OH⁺

Methyl alcohol cation

²A

C₁

289

CH₃SH⁺

Methanethiol cation

²A^"

C_s

290

NH₂OH₂⁺

protonated hydroxylamine

291

NH₃OH⁺

N-protonated hydroxylamine

292

NaF⁺

sodium fluoride cation

²Σ

C_∞v

293

LiF⁺

lithium fluoride cation

²Π

C_∞v

294

TiCl

Titanium Monochloride

⁴Σ

C_∞v

295

ZnF

Zinc monofluoride

²Σ

C_∞v

296

CaBr

Calcium monobromide

297

GaF

Gallium monofluoride

¹Σ

C_∞v

298

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

299

GaCl

Gallium monochloride

¹Σ_G

C_∞v

300

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

301

Fluoromethylidyne

²Π

C_∞v

302

SiF

silicon monofluoride

²Π

C_∞v

303

SiF^-

silicon monofluoride anion

³Σ

C_∞v

304

SiCl

Clorosilylidyne

²Π

C_∞v

305

CBr

Carbon monobromide

²Π

C_∞v

306

GeF

Germanium monofluoride

²Π

C_∞v

307

GeCl

Germanium monochloride

²Π

C_∞v

308

SiBr

Silicon monobromide

²Π

C_∞v

309

SiBr⁺

Silicon monobromide cation

310

NCl

nitrogen monochloride

³Σ

C_∞v

311

AsF

Arsenic monofluoride

³Σ

C_∞v

312

NBr

nitrogen monobromide

³Σ^-

C_∞v

313

AsCl

Arsenic monochloride

³Σ

C_∞v

314

PBr

Phosphorus monobromide

315

Oxygen monofluoride

²Π

C_∞v

316

ClO

Monochlorine monoxide

²Π

C_∞v

317

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

318

Monosulfur monofluoride

²Π

C_∞v

319

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

320

SCl

sulfur monochloride

²Π

C_∞v

321

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

322

BrO

Bromine monoxide

²Π

C_∞v

323

BrO⁺

Bromine monoxide cation

324

SeF

Selenium monofluoride

²Π

C_∞v

325

SBr

Sulfur monobromide radical

326

SBr⁺

Sulfur monobromide cation

327

SeCl

Selenium monochloride

²Π

C_∞v

328

SeBr

Selenium monobromide

329

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

330

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

331

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

332

ClF⁺

clorine monofluoride cation

²Π

C_∞v

333

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

334

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

335

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

336

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

337

HCF

Fluoromethylene

³A^"

C_s

338

HCCl

Chloromethylene

³A^"

C_s

339

CHBr

bromomethylene

³A^"

C_s

340

HOCl⁺

hypochlorous acid cation

341

HOBr⁺

Hypobromous acid cation

²A^"

C_s

342

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

343

CH₂Br

bromomethyl radical

²A^'

C_s

344

CH₂Br

bromomethyl radical

345

CH₂F

fluoromethyl radical

²A

C_s

346

CH₂Cl

chloromethyl radical

²A^'

C_s

347

CH₂Cl

chloromethyl radical

²B₁

C_2v

348

CH₃F⁺

methyl fluoride cation

349

CH₃Cl⁺

Methyl chloride cation

350

CH₃Br

methyl bromide

¹A₁

C_3v

351

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

352

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

353

Li₃

Lithium trimer

²B₂

C_2v

354

C₃

carbon trimer

¹A₁

C_2v

355

C₃H₃

cyclopropenyl radical

²A^'

C_s

356

C₃H₅

Allyl radical

²A₂

C_2v

357

C₃H₅

Allyl radical

²A^"

C_s

358

CH₃CHCH

1-propenyl radical

²A^'

C_s

359

C₃H₇

n-Propyl radical

²A^"

C₁

360

CH₃CHCH₃

Isopropyl radical

²A

C₂

361

LiCN

lithium cyanide

¹Σ

C*V LiCN

362

ZnCN

Zinc monocyanide

²Σ

C_∞v

363

ZnNC

Zinc isocyanide

²Σ

C_∞v

364

CNN

Diazocarbene

365

NCN

Cyanoimidogen

³Σ_g

D_∞h

366

N₃

azide radical

²Π_g

D_∞h

367

N₃⁺

azide cation

³Σ_g

D_∞h

368

N₃⁺

azide cation

³Σ

C_∞v

369

HCCN

cyanomethylene

³A^"

C_s

370

HCCN

cyanomethylene

³Σ

C_∞v

371

HCCN

cyanomethylene

372

HN₃

hydrogen azide

¹A^'

C_s

373

HN₃⁺

Hydrazoic acid cation

374

CH₃CN^-

acetonitrile anion

²E

C_3v

375

CH₃CN^-

acetonitrile anion

²A^'

C_s

376

HCNCH₂⁺

2H-Azirine cation

377

CH₂CHNH

vinylazine

²A^"

CS cis

378

CH₂CHNH

vinylazine

²A^"

CS trans

379

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

380

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

381

LiO₂

Lithium dioxide

382

NaO₂

Sodium superoxide

383

CCO

Dicarbon monoxide

³Σ

C_∞v

384

NCO

isocyanato radical

²Π

C_∞v

385

N₂O^-

Nitrous oxide anion

²A^'

C_s

386

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

387

CS₂^-

Carbon disulfide anion

²A₁

C_2v

388

NO₂

Nitrogen dioxide

²A₁

C_2v

389

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

390

NSO

sulfinyl amidogen

391

SNO

Nitrogen oxide sulfide

392

AsO₂

Aresenic dioxide

²A₁

C_2v

393

SO₂

Sulfur dioxide

¹A₁

C_2v

394

S₃^-

Sulfur trimer anion

²B₁

C_2v

395

S₃⁺

Sulfur trimer cation

²B₂

C_2v

396

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

397

HCCO

ketenyl radical

²Π

C_∞v

398

HCCO

ketenyl radical

²A^"

C_s

399

HCOO

formate neutral radical

²A^'

C_s

400

HOCO

Hydrocarboxyl radical

¹A^'

cis

401

HOCO

Hydrocarboxyl radical

¹A^'

trans

402

C₂H₄O⁺

ethylene oxide cation

403

CH₃CHO⁺

acetaldehyde cation

404

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

405

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

406

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

407

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

408

CH₃CH₂SH

ethanethiol

¹A^'

C_s

409

CH₃SCH₃⁺

dimethyl sulfide cation

410

CuF₂

Copper difluoride

²Π_g

D_∞h

411

FCO

Carbonyl fluoride

²A^'

C_s

412

ClCO

carbonyl monochloride

²Σ

C_∞v

413

BF₂

Boron difluoride radical

²A₁

C_2v

414

SiF₂

Silicon difluoride

³B₁

C_2v

415

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

416

CBr₂

dibromomethylene

³B₁

C_2v

417

FOO⁺

Fluorine dioxide cation

418

OClO

Chlorine dioxide

²B₁

D_∞h

419

OClO^-

Chlorine dioxide anion

¹A^'

C_s

420

ClSO

Sulfur chloride oxide

²A^"

C_s

421

BrOO

Bromine dioxide

422

OBrO

Bromine dioxide radical

²B₁

C_2v

423

PF₂

Phosphorus difluoride

424

SF₂^-

sulfur difluoride anion

²A^'

C_s

425

SF₂^-

sulfur difluoride anion

²Π

D_∞h

426

HFCO⁺

formyl fluoride cation

²A^'

C_s

427

CHCl₂

dichloromethyl radical

²B₁

C_2v

428

CHCl₂

dichloromethyl radical

²A^'

C_s

429

CHF₂

difluoromethyl radical

²A

C_s

430

CHFCl

Chlorofluoromethyl radical

431

CHBr₂

dibromomethyl radical

432

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

433

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

434

CHClCH₃

1-chloroethyl radical

²A

C₁

435

C₄

Carbon tetramer

³Σ_g

D_∞h

436

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

437

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

438

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

439

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

440

C₂H₂O₂

Ethanedial

¹A_g

C_2h

441

CH₃COCH₂

Acetonyl radical

²A^"

C_s

442

CH₃COCH₃^-

acetone anion

²A^'

C_s

443

CF₂O⁺

Carbonic difluoride cation

444

BF₃⁺

boron trifluoride cation

²B₂

C_2v

445

BF₃⁺

boron trifluoride cation

446

BCl₃⁺

Boron Trichloride cation

447

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

448

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

449

CF₂Cl

difluorochloromethyl radical

450

SiF₃

Silicon trifluoride radical

²A₁

C_3v

451

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

452

CFCl₂

dichlorofluoromethyl radical

453

CBr₃

tribromomethyl radical

454

NF₃

Nitrogen trifluoride

¹A₁

C_3v

455

SF₃

Sulfur trifluoride

²A^'

C_s

456

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

457

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

458

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

459

C₄H₄N

pyrrolide radical

²A₂

C_2v

460

CBr₄

Carbon tetrabromide

¹A₁

T_d

461

SF₅

Sulfur pentafluoride

²A₁

C_4v

462

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

463

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

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	he
10	He^-	Helium atom anion	he-
11	HeH	Helium hydride	heh
12	Li^-	Lithium atom anion	li-
13	Li⁺	Lithium atom cation	li+
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Mg	Magnesium atom	mg
29	Mg^-	Magnesium atom anion	mg-
30	Ca	Calcium atom	ca
31	Ca^-	Calcium atom anion	ca-
32	Ca⁺	Calcium atom cation	ca+
33	Zn	Zinc atom	zn
34	Zn^-	Zinc atom anion	zn-
35	Zn⁺	Zinc atom cation	zn+
36	BeH^-	berylium monohydride anion	beh-
37	BeH⁺	beryllium monohydride cation	beh+
38	MgH^-	magnesium monohydride anion	mgh-
39	MgH⁺	magnesium monohydride cation	mgh+
40	CaH⁺	Calcium monohydride cation	cah+
41	ZnH	Zinc monohydride	znh
42	ZnH⁺	Zinc, protonated	znh+
43	BeH₂	beryllium dihydride	beh2
44	MgH₂	magnesium dihydride	mgh2
45	CaH₂	Calcium Hydride	cah2
46	ZnH₂	Zinc hydride	znh2
47	B^-	Boron atom anion	b-
48	BH	Boron monohydride	bh
49	BH^-	boron monohydride anion	bh-
50	BH⁺	boron monohydride cation	bh+
51	AlH	aluminum monohydride	alh
52	AlH^-	aluminum monohydride anion	alh-
53	AlH⁺	aluminum monohydride cation	alh+
54	ScH	Scandium monohydride	sch
55	GaH	Gallium monohydride	gah
56	BH₂	boron dihydride	bh2
57	BH₂⁺	Boron dihydride cation	bh2+
58	AlH₂	aluminum dihydride	alh2
59	AlH₂^-	aluminum dihydride anion	alh2-
60	AlH₂⁺	aluminum dihydride cation	alh2+
61	BH₃	boron trihydride	bh3
62	BH₃^-	boron trihydride anion	bh3-
63	AlH₃	aluminum trihydride	alh3
64	AlH₃⁺	aluminum trihydride cation	alh3+
65	ScH₃	Scandium trihydride	sch3
66	GaH₃	Gallium trihydride	gah3
67	AlH₄^-	Aluminum tetrahydride anion	alh4-
68	C^-	Carbon atom anion	c-
69	Ti	Titanium atom	ti
70	Ti^-	Titanium atom anion	ti-
71	Ti⁺	Titanium atom cation	ti+
72	Sn	Tin atom	sn
73	Sn⁺	Tin cation	sn+
74	CH^-	methylidyne anion	ch-
75	CH⁺	Methylidyne cation	ch+
76	SiH⁺	silicon monohydride cation	sih+
77	GeH⁺	Germaniun monohyrdide cation	geh+
78	SiH₂^-	silicon dihydride anion	sih2-
79	SiH₂⁺	silicon dihydride cation	sih2+
80	GeH₂	germylene	geh2
81	SiH₃^-	Silyl anion	sih3-
82	CD₄	methane-d4	cd4
83	CH₂D₂	methane-d2	ch2d2
84	CH₃D	methane-d	ch3d
85	CH₄	Methane	ch4
86	CH₄^-	Methane anion	ch4-
87	CH₄⁺	Methane cation	ch4+
88	CHD₃	methane-d3	chd3
89	SiH₂D₂	silane-d2	sih2d2
90	SiH₄	Silane	sih4
91	SiH₄⁺	Silane cation	sih4+
92	GeH₄	Germane	geh4
93	SnH₄	Stannane	snh4
94	SiH₅⁺	Silane, protonated	sih5+
95	N^-	Nitrogen atom anion	n-
96	P^-	Phosphorus atom anion	p-
97	P⁺	Phosphorus atom cation	p+
98	Sb	Antimony atom	sb
99	NH	Imidogen	nh
100	NH^-	Imidogen anion	nh-
101	NH⁺	imidogen cation	nh+
102	PH^-	phosphorus monohydride anion	ph-
103	PH⁺	phosphorus monohydride cation	ph+
104	SbH	Antimony monohydride	sbh
105	ND₂	Amidogen-d2	nd2
106	NH₂^-	amino anion	nh2-
107	PH₂	Phosphino radical	ph2
108	PH₂^-	Phosphino anion	ph2-
109	PH₂⁺	Phosphino cation	ph2+
110	AsH₂	Arsenic dihydride	ash2
111	AsH₂⁺	Arsenic dihydride cation	ash2+
112	ND₃	Ammonia-d3	nd3
113	NH₃	Ammonia	nh3
114	PH₃	Phosphine	ph3
115	AsH₃	Arsine	ash3
116	SbH₃	Stibine	sbh3
117	AsH₄⁺	Arsonium	ash4+
118	NH₄⁺	ammonium cation	nh4+
119	PH₄⁺	phosphonium cation	ph4+
120	O^-	Oxygen atom anion	o-
121	Cr	Chromium atom	cr
122	Te	Tellurium atom	te
123	Te⁺	Tellurium atom cation	te+
124	DO	Hydroxyl-d	od
125	OH^-	hydroxide anion	oh-
126	DS	Mercapto-d	ds
127	HSe^-	selenium monohydride anion	hse-
128	TeH	Telluryl radical	teh
129	D₂O	Deuterium oxide	d2o
130	H₂O	Water	h2o
131	HDO	Water-d1	hdo
132	D₂S	Hydrogen sulfide-d2	d2s
133	H₂S	Hydrogen sulfide	h2s
134	H₂Te	Hydrogen Telluride	h2te
135	H₃O⁺	hydronium cation	h3o+
136	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
137	Cl^-	Chlorine atom anion	cl-
138	Mn	Manganese atom	mn
139	I	Iodine atom	iodine
140	I^-	Iodine atom anion	iodine-
141	I⁺	Iodine atom cation	iodine+
142	DF	Hydrofluoric acid-d	df
143	HF	Hydrogen fluoride	hf
144	DCl	Hydrochloric acid-d	dcl
145	HCl	Hydrogen chloride	hcl
146	HI	Hydrogen iodide	hi
147	HI⁺	Hydrogen iodide cation	hi+
148	H₂F⁺	dihydrogen fluoride cation	h2f+
149	H₂Br⁺	protonated hydrogen bromide	h2br+
150	H₂I⁺	Iodonium	h2i+
151	Ne	Neon atom	ne
152	Ne^-	Neon atom anion	ne-
153	Ar	Argon atom	ar
154	Ar^-	Argon atom anion	ar-
155	Ar⁺	Argon atom cation	ar+
156	Fe	Iron atom	fe
157	Kr	Krypton atom	kr
158	Xe	Xenon atom	xe
159	HeLi⁺	Helium Lithium cation	heli+
160	NeH⁺	neon hydrogen cation	neh+
161	ArH⁺	Argon hydride cation	arh+
162	KrH⁺	Protonated Krypton	krh+
163	XeH⁺	Xenon, protonated	xeh+
164	H₂Ar	H2 Ar dimer	h2ar
165	Co	Cobalt atom	cobalt
166	Ni	Nickel atom	ni
167	Li₂	Lithium diatomic	li2
168	Li₂^-	lithium diatomic anion	li2-
169	NaLi	lithium sodium	lina
170	NaLi^-	lithium sodium anion	lina-
171	NaLi⁺	lithium sodium cation	lina+
172	LiK	Lithium Potassium	lik
173	Na₂	Sodium diatomic	na2
174	NaK	Sodium Potassium	nak
175	K₂	Potassium diatomic	k2
176	Cu₂	Copper diatomic	cu2
177	Be₂	Beryllium diatomic	be2
178	Be₂^-	Beryllium diatomic anion	be2-
179	Be₂⁺	Beryllium diatomic cation	be2+
180	BeMg	Beryllium Magnesium	bemg
181	Mg₂	Magnesium diatomic	mg2
182	Mg₂^-	magnesium diatomic anion	mg2-
183	Mg₂⁺	magnesium diatomic cation	mg2+
184	Ca₂	Calcium diatomic	ca2
185	LiAl	Lithium Aluminum	lial
186	NaAl	Sodium aluminum	naal
187	B₂^-	Boron diatomic anion	b2-
188	Al₂	Aluminum diatomic	al2
189	Al₂^-	aluminum diatomic anion	al2-
190	Al₂⁺	aluminum diatomic cation	al2+
191	LiBH₄	Lithium borohydride	libh4
192	B₂H₄	Diborane(4) D2d	b2h4
193	HBHHBH	Diborane(4) C2V	hbhhbh
194	B₂H₆	Diborane	b2h6
195	Al₂H₆	dialane	al2h6
196	Ga₂H₆	digallane	ga2h6
197	BC^-	boron monocarbide anion	bc-
198	BC⁺	boron monocarbide cation	bc+
199	C₂	Carbon diatomic	c2
200	C₂^-	carbon diatomic anion	c2-
201	SiC^-	silicon monocarbide anion	sic-
202	SiC⁺	silicon monocarbide cation	sic+
203	Si₂	Silicon diatomic	si2
204	Si₂^-	silcon diatomic anion	si2-
205	Si₂⁺	silcon diatomic cation	si2+
206	C₂H^-	Ethynyl anion	c2h-
207	C₂H⁺	Ethynyl cation	c2h+
208	ZnCH₂	Zinc methylene	znch2
209	C₂H₂	Acetylene	c2h2
210	CCH₂	vinylidene	vinylidene
211	Si₂H₂	disilyne	si2h2
212	CuCH₃	monomethyl copper	cuch3
213	ZnCH₃	Zinc monomethyl	znch3
214	CH₂BH	methyleneborane	ch2bh
215	C₂H₃^-	vinyl anion	c2h3-
216	C₂H₃⁺	vinyl cation	c2h3+
217	C₂H₄	Ethylene	c2h4
218	CH₃CH	methylmethylene	ch3ch
219	CH₂SiH₂	silaethylene	ch2sih2
220	Si₂H₄	Disilene	si2h4
221	CH₃BH₂	methylborane	ch3bh2
222	C₂H₅^-	Ethyl anion	c2h5-
223	C₂H₅⁺	Ethyl cation	c2h5+
224	C₂H₆	Ethane	c2h6
225	CH₃SiH₃	methyl silane	ch3sih3
226	Si₂H₆	disilane	si2h6
227	GeH₃CH₃	methyl germane	geh3ch3
228	C₂H₇⁺	Ethane, protonated	c2h7+
229	LiN⁺	Lithium Nitride cation	lin+
230	BeN^-	Beryllium mononitride anion	ben-
231	BeN⁺	Beryllium mononitride cation	ben+
232	BN^-	boron nitride anion	bn-
233	AlN^-	aluminum mononitride anion	aln-
234	AlN⁺	aluminum mononitride cation	aln+
235	BN⁺	boron nitride cation	bn+
236	AlN	Aluminum nitride	aln
237	CN^-	cyanide anion	cn-
238	CN⁺	Cyano cation	cn+
239	CP	Carbon monophosphide	cp
240	CP^-	carbon monophosphide anion	cp-
241	CP⁺	carbon monophosphide cation	cp+
242	SiN	Silicon nitride	sin
243	SiN^-	silicon mononitride anion	sin-
244	SiN⁺	silicon mononitride cation	sin+
245	SiP^-	Silicon monophosphide anion	sip-
246	SiP⁺	Silicon monophosphide cation	sip+
247	TiN	Titanium mononitride	tin
248	N₂	Nitrogen diatomic	n2
249	PN	Phosphorus mononitride	pn
250	PN^-	phosphorus nitride anion	pn-
251	PN⁺	phosphorus nitride cation	pn+
252	P₂	Phosphorus diatomic	p2
253	P₂^-	phosphorus diatomic anion	p2-
254	P₂⁺	phosphorus diatomic cation	p2+
255	AsN	Arsenic mononitride	asn
256	AsP	Arsenic monophosphide	asp
257	SbN	Antimony nitride	sbn
258	As₂	Arsenic diatomic	as2
259	HNB	hydrogen nitrogen boron	hnb
260	HNC	hydrogen isocyanide	hnc
261	HCN	Hydrogen cyanide	hcn
262	HCN^-	Hydrogen cyanide anion	hcn-
263	HCP	Phosphaethyne	hcp
264	NNH	Dinitrogen monohydride	nnh
265	NNH⁺	Dinitrogen monohydride cation	nnh+
266	HPO	Hydrogen phosphorus oxide	hpo
267	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
268	LiNH₂	lithium amide	linh2
269	HBNH	Boranimine	hbnh
270	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
271	H₂CN⁺	hydrocyanonium cation	h2cn+
272	HCNH⁺	N-protonated HCN	hcnh+
273	H₂NN	Isodiazene	h2nn
274	N₂H₂	(E)-diazene	n2h2
275	N₂H₂	(Z)-Diazene	n2h2z
276	CH₂NH	Methanimine	ch3n
277	CHNH₂	aminomethylene	chnh2
278	CH₂PH	Phosphaethene	ch3p
279	BH₂NH₂	Boranamine	bh2nh2
280	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
281	N₂H₄	Hydrazine	n2h4
282	P₂H₄	Diphosphine	p2h4
283	CH₃NH₂	methyl amine	ch3nh2
284	CH₃PH₂	Methyl phosphine	ch3ph2
285	SiH₃NH₂	Silane, amino	sih3nh2
286	N₂H₅⁺	protonated hydrazine	n2h5+
287	BH₃PH₃	borane phosphine	bh3ph3
288	BH₃NH₃	borane ammonia	bh3nh3
289	CH₃NH₃⁺	protonated methylamine	ch3nh3+
290	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
291	NH₃NH₃	Ammonia Dimer	nh3nh3
292	N₂H₇⁺	ammonia ammonium dimer	n2h7+
293	LiO^-	lithium oxide anion	lio-
294	LiO⁺	lithium oxide cation	lio+
295	NaO^-	sodium oxide anion	nao-
296	NaO⁺	sodium oxide cation	nao+
297	CuO	Copper Monoxide	cuo
298	BeO	beryllium oxide	beo
299	BeO^-	Beryllium monoxide anion	beo-
300	BeS	beryllium sulfide	bes
301	MgO	magnesium oxide	mgo
302	MgO^-	magnesium oxide anion	mgo-
303	MgO⁺	magnesium oxide cation	mgo+
304	CaO	Calcium monoxide	cao
305	MgS	magnesium sulfide	mgs
306	MgS^-	magnesium sulfide anion	mgs-
307	MgS⁺	magnesium sulfide cation	mgs+
308	CaS	Calcium sulfide	cas
309	ZnO	zinc monoxide	zno
310	ZnS	Zinc sulfide	zns
311	BeS^-	Beryllium monosulfide anion	bes-
312	BeS⁺	Beryllium monosulfide cation	bes+
313	BO^-	boron monoxide anion	bo-
314	AlO	Aluminum monoxide	alo
315	AlO^-	Aluminum monoxide anion	alo-
316	AlO⁺	aluminum monoxide cation	alo+
317	BS	boron sulfide	bs
318	BS^-	boron monosulfide anion	bs-
319	BS⁺	boron monosulfide cation	bs+
320	AlS	Aluminum sulfide	als
321	AlS^-	aluminum monosulfide anion	als-
322	AlS⁺	aluminum monosulfide cation	als+
323	BO⁺	boron monoxide cation	bo+
324	CO	Carbon monoxide	co
325	CS	carbon monosulfide	cs
326	CS^-	carbon monosulfide anion	cs-
327	CS⁺	carbon monosulfide cation	cs+
328	SiO	Silicon monoxide	sio
329	SiO^-	silicon monoxide anion	sio-
330	SiO⁺	silicon monoxide cation	sio+
331	SiS	silicon monosulfide	sis
332	SiS^-	silicon monosulfide anion	sis-
333	SiS⁺	silicon monosulfide cation	sis+
334	CSe	Carbon monoselenide	cse
335	CSe^-	Carbon monoselenide anion	cse-
336	CSe⁺	Carbon monoselenide cation	cse+
337	GeO	Germanium monoxide	geo
338	GeS	Germanium monosulfide	ges
339	SiSe	Silicon Monoselenide	sise
340	GeSe	Germanium monoselenide	gese
341	NO⁺	nitric oxide cation	no+
342	NS⁺	nitrogen sulfide cation	ns+
343	PO^-	phosphorus monoxide anion	po-
344	PO⁺	phosphorus monoxide cation	po+
345	PS^-	phosphorus monosulfide anion	ps-
346	PS⁺	phosphorus monosulfide cation	ps+
347	AsO	Arsenic monoxide	aso
348	O₂	Oxygen diatomic	o2
349	O₂^--	dioxygen dianion	o2--
350	SO^-	sulfur monoxide anion	so-
351	S₂^-	sulfur diatomic anion	s2-
352	S₂⁺	sulfur diatomic cation	s2+
353	SeO^-	selenium monoxide anion	seo-
354	SeO⁺	selenium monoxide cation	seo+
355	SeS	Selenium monosulfide	ses
356	SeS^-	selenium monosulfide anion	ses-
357	SeS⁺	selenium monosulfide cation	ses+
358	TeO	Tellurium monoxide	teo
359	Se₂^-	selenium diatomic anion	se2-
360	Se₂⁺	selenium diatomic cation	se2+
361	Te₂	Tellurium diatomic	te2
362	LiOH	lithium hydroxide	lioh
363	NaOH	sodium hydroxide	naoh
364	KOH	Potassium hydroxide	koh
365	MgOH	magnesium hydroxide	mgoh
366	CaOH	Calcium monohydroxide	caoh
367	HBO	Boron hydride oxide	hbo
368	HBS	hydrogen boron sulfide	hbs
369	COH⁺	Carbon Monoxide, protonated	coh+
370	HCS	Thioformyl radical	hcs
371	HCS^-	Thioformyl anion	hcs-
372	HCS⁺	Thioformyl cation	hcs+
373	HNO^-	Nitrosyl hydride anion	hno-
374	HNS	Sulfur imide	hns
375	HNS^-	Sulfur imide anion	hns-
376	HO₂^-	Hydroperoxy anion	ho2-
377	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
378	H₂CO	Formaldehyde	h2co
379	HOCH	hydroxycarbene	hoch
380	H₂CS	Thioformaldehyde	h2cs
381	H₂CSe	Selenoformaldehyde	h2cse
382	H₂O₂	Hydrogen peroxide	h2o2
383	H₂OO	water oxide	h2oo
384	HOSH	hydrogen thioperoxide	hosh
385	H₂S₂	Disulfane	h2s2
386	H₂Se₂	hydrogen diselenide	h2se2
387	CH₂OH⁺	hydroxymethyl cation	ch2oh+
388	CH₃O	Methoxy radical	ch3o
389	CH₃O^-	methoxy anion	ch3o-
390	CH₃S	thiomethoxy	ch3s
391	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
392	NH₂OH	hydroxylamine	nh2oh
393	NH₃O	Ammonia Oxide	nh3o
394	H₂POH	Phosphinous acid	h2poh
395	H₃PO	Phosphine oxide	h3po
396	NH₂SH	Thiohydroxylamine	nh2sh
397	NH₃S	sulfidoazane	nh3s
398	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
399	CH₃OH	Methyl alcohol	ch3oh
400	CH₃SH	Methanethiol	ch3sh
401	SiH₃OH	silanol	sih3oh
402	CH₃SeH	Methane selenol	ch3seh
403	H₂OH₂O	water dimer	h2oh2o
404	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
405	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
406	H₂ONH₃	Water Ammonia Dimer	h2onh3
407	H₅O₂⁺	Dihydroxonium ion	h5o2+
408	LiF	lithium fluoride	lif
409	LiCl	lithium chloride	licl
410	LiCl^-	lithium chloride anion	licl-
411	LiCl⁺	lithium chloride cation	licl+
412	NaF	sodium fluoride	naf
413	NaF^-	sodium fluoride anion	naf-
414	KF	Potassium Fluoride	kf
415	NaCl	Sodium Chloride	nacl
416	NaCl^-	sodium chloride anion	nacl-
417	NaCl⁺	sodium chloride cation	nacl+
418	KCl	Potassium Chloride	kcl
419	CuF	Copper monofluoride	cuf
420	LiBr	Lithium Bromide	libr
421	LiBr^-	lithium bromide anion	libr-
422	LiBr⁺	lithium bromide cation	libr+
423	CuCl	Copper monochloride	cucl
424	NaBr	Sodium Bromide	nabr
425	NaBr^-	sodium bromide anion	nabr-
426	NaBr⁺	sodium bromide cation	nabr+
427	KBr	Potassium Bromide	kbr
428	LiI	Lithium Iodide	lii
429	NaI	Sodium Iodide	nai
430	KI	Potassium Iodide	ki
431	LiF^-	lithium fluoride anion	lif-
432	BeF	Beryllium monofluoride	bef
433	BeF^-	Beryllium monofluoride anion	bef-
434	BeF⁺	Beryllium monofluoride cation	bef+
435	BeCl	beryllium monochloride	becl
436	MgF	Magnesium monofluoride	mgf
437	MgF^-	magnesium fluoride anion	mgf-
438	MgF⁺	magnesium fluoride cation	mgf+
439	CaF	Calcium monofluoride	caf
440	MgCl	magnesium monochloride	mgcl
441	MgCl^-	magnesium monochloride anion	mgcl-
442	MgCl⁺	magnesium monochloride cation	mgcl+
443	CaCl	calcium monochloride	cacl
444	ZnF^-	Zinc monofluoride anion	znf-
445	ZnF⁺	Zinc monofluoride cation	znf+
446	ZnCl	Zinc monochloride	zncl
447	BeCl^-	beryllium monochloride anion	becl-
448	BeCl⁺	beryllium monochloride cation	becl+
449	BF	Boron monofluoride	bf
450	BF^-	Boron monofluoride anion	bf-
451	BF⁺	Boron monofluoride cation	bf+
452	AlF	Aluminum monofluoride	alf
453	AlF^-	Aluminum monofluoride anion	alf-
454	AlF⁺	Aluminum monofluoride cation	alf+
455	BCl	boron monochloride	bcl
456	BCl^-	boron monochloride anion	bcl-
457	BCl⁺	boron monochloride cation	bcl+
458	AlCl	Aluminum monochloride	alcl
459	AlCl^-	aluminum monochloride anion	alcl-
460	AlCl⁺	aluminum monochloride cation	alcl+
461	ScF	Scandium monofluoride	scf
462	BBr	Boron monobromide	bbr
463	AlBr	Aluminum monobromide	albr
464	AlI	Aluminum monoiodide	ali
465	GaBr	Gallium monobromide	gabr
466	CF^-	carbon monofluoride anion	cf-
467	CF⁺	carbon monofluoride cation	cf+
468	CCl	carbon monochloride	ccl
469	CCl^-	carbon monochloride anion	ccl-
470	CCl⁺	carbon monochloride cation	ccl+
471	SiF⁺	silicon monofluoride cation	sif+
472	SiCl^-	silicon monochloride anion	sicl-
473	SiCl⁺	silicon monochloride cation	sicl+
474	GeF⁺	Germanium monofluoride cation	gef+
475	GeCl⁺	Germanium monochloride cation	gecl+
476	NF	nitrogen fluoride	nf
477	NF^-	nitrogen monofluorine anion	nf-
478	NF⁺	nitrogen monofluoirde cation	nf+
479	NCl^-	nitrogen monochloride anion	ncl-
480	NCl⁺	nitrogen monochloride cation	ncl+
481	PF	phosphorus monofluoride	pf
482	PF^-	phosphorus monofluoride anion	pf-
483	PF⁺	phosphorus monofluoride cation	pf+
484	PCl	phosphorus chloride	pcl
485	PCl^-	phosphorus monochloride anion	pcl-
486	PCl⁺	phosphorus monochloride cation	pcl+
487	SbF	Antimony monofluoride	sbf
488	SbCl	Antimony monochloride	sbcl
489	FO^-	flourine oxide anion	fo-
490	FO⁺	fluorine monoxide cation	fo+
491	ClO^-	chlorine monoxide anion	clo-
492	SF^-	sulfur monofluoride anion	sf-
493	SCl^-	sulfur monochloride anion	scl-
494	BrO^-	Bromine monoxide anion	bro-
495	IO	Iodine monoxide	io
496	BrCl	Bromine monochloride	brcl
497	F₂	Fluorine diatomic	f2
498	ClF^-	clorine monofluoride anion	clf-
499	Cl₂	Chlorine diatomic	cl2
500	BrF	Bromine monofluoride	brf

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+

Helium atom

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li^-

Lithium atom anion

li-

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

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-

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Magnesium atom

Mg^-

Magnesium atom anion

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^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

ZnH⁺

Zinc, protonated

znh+

BeH₂

beryllium dihydride

beh2

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

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

GaH

Gallium monohydride

gah

BH₂

boron dihydride

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

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 cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂

germylene

geh2

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄

Methane

ch4

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₂D₂

silane-d2

sih2d2

SiH₄

Silane

sih4

SiH₄⁺

Silane cation

sih4+

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

100

NH^-

Imidogen anion

nh-

101

NH⁺

imidogen cation

nh+

102

PH^-

phosphorus monohydride anion

ph-

103

PH⁺

phosphorus monohydride cation

ph+

104

SbH

Antimony monohydride

sbh

105

ND₂

Amidogen-d2

nd2

106

NH₂^-

amino anion

nh2-

107

PH₂

Phosphino radical

ph2

108

PH₂^-

Phosphino anion

ph2-

109

PH₂⁺

Phosphino cation

ph2+

110

AsH₂

Arsenic dihydride

ash2

111

AsH₂⁺

Arsenic dihydride cation

ash2+

112

ND₃

Ammonia-d3

nd3

113

NH₃

Ammonia

nh3

114

PH₃

Phosphine

ph3

115

AsH₃

Arsine

ash3

116

SbH₃

Stibine

sbh3

117

AsH₄⁺

Arsonium

ash4+

118

NH₄⁺

ammonium cation

nh4+

119

PH₄⁺

phosphonium cation

ph4+

120

O^-

Oxygen atom anion

121

Chromium atom

122

Tellurium atom

123

Te⁺

Tellurium atom cation

te+

124

Hydroxyl-d

125

OH^-

hydroxide anion

oh-

126

Mercapto-d

127

HSe^-

selenium monohydride anion

hse-

128

TeH

Telluryl radical

teh

129

D₂O

Deuterium oxide

d2o

130

H₂O

Water

h2o

131

HDO

Water-d1

hdo

132

D₂S

Hydrogen sulfide-d2

d2s

133

H₂S

Hydrogen sulfide

h2s

134

H₂Te

Hydrogen Telluride

h2te

135

H₃O⁺

hydronium cation

h3o+

136

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

137

Cl^-

Chlorine atom anion

cl-

138

Manganese atom

139

Iodine atom

iodine

140

I^-

Iodine atom anion

iodine-

141

I⁺

Iodine atom cation

iodine+

142

Hydrofluoric acid-d

143

Hydrogen fluoride

144

DCl

Hydrochloric acid-d

dcl

145

HCl

Hydrogen chloride

hcl

146

Hydrogen iodide

147

HI⁺

Hydrogen iodide cation

hi+

148

H₂F⁺

dihydrogen fluoride cation

h2f+

149

H₂Br⁺

protonated hydrogen bromide

h2br+

150

H₂I⁺

Iodonium

h2i+

151

Neon atom

152

Ne^-

Neon atom anion

ne-

153

Argon atom

154

Ar^-

Argon atom anion

ar-

155

Ar⁺

Argon atom cation

ar+

156

Iron atom

157

Krypton atom

158

Xenon atom

159

HeLi⁺

Helium Lithium cation

heli+

160

NeH⁺

neon hydrogen cation

neh+

161

ArH⁺

Argon hydride cation

arh+

162

KrH⁺

Protonated Krypton

krh+

163

XeH⁺

Xenon, protonated

xeh+

164

H₂Ar

H2 Ar dimer

h2ar

165

Cobalt atom

cobalt

166

Nickel atom

167

Li₂

Lithium diatomic

li2

168

Li₂^-

lithium diatomic anion

li2-

169

NaLi

lithium sodium

lina

170

NaLi^-

lithium sodium anion

lina-

171

NaLi⁺

lithium sodium cation

lina+

172

LiK

Lithium Potassium

lik

173

Na₂

Sodium diatomic

na2

174

NaK

Sodium Potassium

nak

175

K₂

Potassium diatomic

176

Cu₂

Copper diatomic

cu2

177

Be₂

Beryllium diatomic

be2

178

Be₂^-

Beryllium diatomic anion

be2-

179

Be₂⁺

Beryllium diatomic cation

be2+

180

BeMg

Beryllium Magnesium

bemg

181

Mg₂

Magnesium diatomic

mg2

182

Mg₂^-

magnesium diatomic anion

mg2-

183

Mg₂⁺

magnesium diatomic cation

mg2+

184

Ca₂

Calcium diatomic

ca2

185

LiAl

Lithium Aluminum

lial

186

NaAl

Sodium aluminum

naal

187

B₂^-

Boron diatomic anion

b2-

188

Al₂

Aluminum diatomic

al2

189

Al₂^-

aluminum diatomic anion

al2-

190

Al₂⁺

aluminum diatomic cation

al2+

191

LiBH₄

Lithium borohydride

libh4

192

B₂H₄

Diborane(4) D2d

b2h4

193

HBHHBH

Diborane(4) C2V

hbhhbh

194

B₂H₆

Diborane

b2h6

195

Al₂H₆

dialane

al2h6

196

Ga₂H₆

digallane

ga2h6

197

BC^-

boron monocarbide anion

bc-

198

BC⁺

boron monocarbide cation

bc+

199

C₂

Carbon diatomic

200

C₂^-

carbon diatomic anion

c2-

201

SiC^-

silicon monocarbide anion

sic-

202

SiC⁺

silicon monocarbide cation

sic+

203

Si₂

Silicon diatomic

si2

204

Si₂^-

silcon diatomic anion

si2-

205

Si₂⁺

silcon diatomic cation

si2+

206

C₂H^-

Ethynyl anion

c2h-

207

C₂H⁺

Ethynyl cation

c2h+

208

ZnCH₂

Zinc methylene

znch2

209

C₂H₂

Acetylene

c2h2

210

CCH₂

vinylidene

211

Si₂H₂

disilyne

si2h2

212

CuCH₃

monomethyl copper

cuch3

213

ZnCH₃

Zinc monomethyl

znch3

214

CH₂BH

methyleneborane

ch2bh

215

C₂H₃^-

vinyl anion

c2h3-

216

C₂H₃⁺

vinyl cation

c2h3+

217

C₂H₄

Ethylene

c2h4

218

CH₃CH

methylmethylene

ch3ch

219

CH₂SiH₂

silaethylene

ch2sih2

220

Si₂H₄

Disilene

si2h4

221

CH₃BH₂

methylborane

ch3bh2

222

C₂H₅^-

Ethyl anion

c2h5-

223

C₂H₅⁺

Ethyl cation

c2h5+

224

C₂H₆

Ethane

c2h6

225

CH₃SiH₃

methyl silane

ch3sih3

226

Si₂H₆

disilane

si2h6

227

GeH₃CH₃

methyl germane

geh3ch3

228

C₂H₇⁺

Ethane, protonated

c2h7+

229

LiN⁺

Lithium Nitride cation

lin+

230

BeN^-

Beryllium mononitride anion

ben-

231

BeN⁺

Beryllium mononitride cation

ben+

232

BN^-

boron nitride anion

bn-

233

AlN^-

aluminum mononitride anion

aln-

234

AlN⁺

aluminum mononitride cation

aln+

235

BN⁺

boron nitride cation

bn+

236

AlN

Aluminum nitride

aln

237

CN^-

cyanide anion

cn-

238

CN⁺

Cyano cation

cn+

239

Carbon monophosphide

240

CP^-

carbon monophosphide anion

cp-

241

CP⁺

carbon monophosphide cation

cp+

242

SiN

Silicon nitride

sin

243

SiN^-

silicon mononitride anion

sin-

244

SiN⁺

silicon mononitride cation

sin+

245

SiP^-

Silicon monophosphide anion

sip-

246

SiP⁺

Silicon monophosphide cation

sip+

247

TiN

Titanium mononitride

tin

248

N₂

Nitrogen diatomic

249

Phosphorus mononitride

250

PN^-

phosphorus nitride anion

pn-

251

PN⁺

phosphorus nitride cation

pn+

252

P₂

Phosphorus diatomic

253

P₂^-

phosphorus diatomic anion

p2-

254

P₂⁺

phosphorus diatomic cation

p2+

255

AsN

Arsenic mononitride

asn

256

AsP

Arsenic monophosphide

asp

257

SbN

Antimony nitride

sbn

258

As₂

Arsenic diatomic

as2

259

HNB

hydrogen nitrogen boron

hnb

260

HNC

hydrogen isocyanide

hnc

261

HCN

Hydrogen cyanide

hcn

262

HCN^-

Hydrogen cyanide anion

hcn-

263

HCP

Phosphaethyne

hcp

264

NNH

Dinitrogen monohydride

nnh

265

NNH⁺

Dinitrogen monohydride cation

nnh+

266

HPO

Hydrogen phosphorus oxide

hpo

267

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

268

LiNH₂

lithium amide

linh2

269

HBNH

Boranimine

hbnh

270

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

271

H₂CN⁺

hydrocyanonium cation

h2cn+

272

HCNH⁺

N-protonated HCN

hcnh+

273

H₂NN

Isodiazene

h2nn

274

N₂H₂

(E)-diazene

n2h2

275

N₂H₂

(Z)-Diazene

n2h2z

276

CH₂NH

Methanimine

ch3n

277

CHNH₂

aminomethylene

chnh2

278

CH₂PH

Phosphaethene

ch3p

279

BH₂NH₂

Boranamine

bh2nh2

280

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

281

N₂H₄

Hydrazine

n2h4

282

P₂H₄

Diphosphine

p2h4

283

CH₃NH₂

methyl amine

ch3nh2

284

CH₃PH₂

Methyl phosphine

ch3ph2

285

SiH₃NH₂

Silane, amino

sih3nh2

286

N₂H₅⁺

protonated hydrazine

n2h5+

287

BH₃PH₃

borane phosphine

bh3ph3

288

BH₃NH₃

borane ammonia

bh3nh3

289

CH₃NH₃⁺

protonated methylamine

ch3nh3+

290

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

291

NH₃NH₃

Ammonia Dimer

nh3nh3

292

N₂H₇⁺

ammonia ammonium dimer

n2h7+

293

LiO^-

lithium oxide anion

lio-

294

LiO⁺

lithium oxide cation

lio+

295

NaO^-

sodium oxide anion

nao-

296

NaO⁺

sodium oxide cation

nao+

297

CuO

Copper Monoxide

cuo

298

BeO

beryllium oxide

beo

299

BeO^-

Beryllium monoxide anion

beo-

300

BeS

beryllium sulfide

bes

301

MgO

magnesium oxide

mgo

302

MgO^-

magnesium oxide anion

mgo-

303

MgO⁺

magnesium oxide cation

mgo+

304

CaO

Calcium monoxide

cao

305

MgS

magnesium sulfide

mgs

306

MgS^-

magnesium sulfide anion

mgs-

307

MgS⁺

magnesium sulfide cation

mgs+

308

CaS

Calcium sulfide

cas

309

ZnO

zinc monoxide

zno

310

ZnS

Zinc sulfide

zns

311

BeS^-

Beryllium monosulfide anion

bes-

312

BeS⁺

Beryllium monosulfide cation

bes+

313

BO^-

boron monoxide anion

bo-

314

AlO

Aluminum monoxide

alo

315

AlO^-

Aluminum monoxide anion

alo-

316

AlO⁺

aluminum monoxide cation

alo+

317

boron sulfide

318

BS^-

boron monosulfide anion

bs-

319

BS⁺

boron monosulfide cation

bs+

320

AlS

Aluminum sulfide

als

321

AlS^-

aluminum monosulfide anion

als-

322

AlS⁺

aluminum monosulfide cation

als+

323

BO⁺

boron monoxide cation

bo+

324

Carbon monoxide

325

carbon monosulfide

326

CS^-

carbon monosulfide anion

cs-

327

CS⁺

carbon monosulfide cation

cs+

328

SiO

Silicon monoxide

sio

329

SiO^-

silicon monoxide anion

sio-

330

SiO⁺

silicon monoxide cation

sio+

331

SiS

silicon monosulfide

sis

332

SiS^-

silicon monosulfide anion

sis-

333

SiS⁺

silicon monosulfide cation

sis+

334

CSe

Carbon monoselenide

cse

335

CSe^-

Carbon monoselenide anion

cse-

336

CSe⁺

Carbon monoselenide cation

cse+

337

GeO

Germanium monoxide

geo

338

GeS

Germanium monosulfide

ges

339

SiSe

Silicon Monoselenide

sise

340

GeSe

Germanium monoselenide

gese

341

NO⁺

nitric oxide cation

no+

342

NS⁺

nitrogen sulfide cation

ns+

343

PO^-

phosphorus monoxide anion

po-

344

PO⁺

phosphorus monoxide cation

po+

345

PS^-

phosphorus monosulfide anion

ps-

346

PS⁺

phosphorus monosulfide cation

ps+

347

AsO

Arsenic monoxide

aso

348

O₂

Oxygen diatomic

349

O₂^--

dioxygen dianion

o2--

350

SO^-

sulfur monoxide anion

so-

351

S₂^-

sulfur diatomic anion

s2-

352

S₂⁺

sulfur diatomic cation

s2+

353

SeO^-

selenium monoxide anion

seo-

354

SeO⁺

selenium monoxide cation

seo+

355

SeS

Selenium monosulfide

ses

356

SeS^-

selenium monosulfide anion

ses-

357

SeS⁺

selenium monosulfide cation

ses+

358

TeO

Tellurium monoxide

teo

359

Se₂^-

selenium diatomic anion

se2-

360

Se₂⁺

selenium diatomic cation

se2+

361

Te₂

Tellurium diatomic

te2

362

LiOH

lithium hydroxide

lioh

363

NaOH

sodium hydroxide

naoh

364

KOH

Potassium hydroxide

koh

365

MgOH

magnesium hydroxide

mgoh

366

CaOH

Calcium monohydroxide

caoh

367

HBO

Boron hydride oxide

hbo

368

HBS

hydrogen boron sulfide

hbs

369

COH⁺

Carbon Monoxide, protonated

coh+

370

HCS

Thioformyl radical

hcs

371

HCS^-

Thioformyl anion

hcs-

372

HCS⁺

Thioformyl cation

hcs+

373

HNO^-

Nitrosyl hydride anion

hno-

374

HNS

Sulfur imide

hns

375

HNS^-

Sulfur imide anion

hns-

376

HO₂^-

Hydroperoxy anion

ho2-

377

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

378

H₂CO

Formaldehyde

h2co

379

HOCH

hydroxycarbene

hoch

380

H₂CS

Thioformaldehyde

h2cs

381

H₂CSe

Selenoformaldehyde

h2cse

382

H₂O₂

Hydrogen peroxide

h2o2

383

H₂OO

water oxide

h2oo

384

HOSH

hydrogen thioperoxide

hosh

385

H₂S₂

Disulfane

h2s2

386

H₂Se₂

hydrogen diselenide

h2se2

387

CH₂OH⁺

hydroxymethyl cation

ch2oh+

388

CH₃O

Methoxy radical

ch3o

389

CH₃O^-

methoxy anion

ch3o-

390

CH₃S

thiomethoxy

ch3s

391

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

392

NH₂OH

hydroxylamine

nh2oh

393

NH₃O

Ammonia Oxide

nh3o

394

H₂POH

Phosphinous acid

h2poh

395

H₃PO

Phosphine oxide

h3po

396

NH₂SH

Thiohydroxylamine

nh2sh

397

NH₃S

sulfidoazane

nh3s

398

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

399

CH₃OH

Methyl alcohol

ch3oh

400

CH₃SH

Methanethiol

ch3sh

401

SiH₃OH

silanol

sih3oh

402

CH₃SeH

Methane selenol

ch3seh

403

H₂OH₂O

water dimer

h2oh2o

404

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

405

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

406

H₂ONH₃

Water Ammonia Dimer

h2onh3

407

H₅O₂⁺

Dihydroxonium ion

h5o2+

408

LiF

lithium fluoride

lif

409

LiCl

lithium chloride

licl

410

LiCl^-

lithium chloride anion

licl-

411

LiCl⁺

lithium chloride cation

licl+

412

NaF

sodium fluoride

naf

413

NaF^-

sodium fluoride anion

naf-

414

Potassium Fluoride

415

NaCl

Sodium Chloride

nacl

416

NaCl^-

sodium chloride anion

nacl-

417

NaCl⁺

sodium chloride cation

nacl+

418

KCl

Potassium Chloride

kcl

419

CuF

Copper monofluoride

cuf

420

LiBr

Lithium Bromide

libr

421

LiBr^-

lithium bromide anion

libr-

422

LiBr⁺

lithium bromide cation

libr+

423

CuCl

Copper monochloride

cucl

424

NaBr

Sodium Bromide

nabr

425

NaBr^-

sodium bromide anion

nabr-

426

NaBr⁺

sodium bromide cation

nabr+

427

KBr

Potassium Bromide

kbr

428

LiI

Lithium Iodide

lii

429

NaI

Sodium Iodide

nai

430

Potassium Iodide

431

LiF^-

lithium fluoride anion

lif-

432

BeF

Beryllium monofluoride

bef

433

BeF^-

Beryllium monofluoride anion

bef-

434

BeF⁺

Beryllium monofluoride cation

bef+

435

BeCl

beryllium monochloride

becl

436

MgF

Magnesium monofluoride

mgf

437

MgF^-

magnesium fluoride anion

mgf-

438

MgF⁺

magnesium fluoride cation

mgf+

439

CaF

Calcium monofluoride

caf

440

MgCl

magnesium monochloride

mgcl

441

MgCl^-

magnesium monochloride anion

mgcl-

442

MgCl⁺

magnesium monochloride cation

mgcl+

443

CaCl

calcium monochloride

cacl

444

ZnF^-

Zinc monofluoride anion

znf-

445

ZnF⁺

Zinc monofluoride cation

znf+

446

ZnCl

Zinc monochloride

zncl

447

BeCl^-

beryllium monochloride anion

becl-

448

BeCl⁺

beryllium monochloride cation

becl+

449

Boron monofluoride

450

BF^-

Boron monofluoride anion

bf-

451

BF⁺

Boron monofluoride cation

bf+

452

AlF

Aluminum monofluoride

alf

453

AlF^-

Aluminum monofluoride anion

alf-

454

AlF⁺

Aluminum monofluoride cation

alf+

455

BCl

boron monochloride

bcl

456

BCl^-

boron monochloride anion

bcl-

457

BCl⁺

boron monochloride cation

bcl+

458

AlCl

Aluminum monochloride

alcl

459

AlCl^-

aluminum monochloride anion

alcl-

460

AlCl⁺

aluminum monochloride cation

alcl+

461

ScF

Scandium monofluoride

scf

462

BBr

Boron monobromide

bbr

463

AlBr

Aluminum monobromide

albr

464

AlI

Aluminum monoiodide

ali

465

GaBr

Gallium monobromide

gabr

466

CF^-

carbon monofluoride anion

cf-

467

CF⁺

carbon monofluoride cation

cf+

468

CCl

carbon monochloride

ccl

469

CCl^-

carbon monochloride anion

ccl-

470

CCl⁺

carbon monochloride cation

ccl+

471

SiF⁺

silicon monofluoride cation

sif+

472

SiCl^-

silicon monochloride anion

sicl-

473

SiCl⁺

silicon monochloride cation

sicl+

474

GeF⁺

Germanium monofluoride cation

gef+

475

GeCl⁺

Germanium monochloride cation

gecl+

476

nitrogen fluoride

477

NF^-

nitrogen monofluorine anion

nf-

478

NF⁺

nitrogen monofluoirde cation

nf+

479

NCl^-

nitrogen monochloride anion

ncl-

480

NCl⁺

nitrogen monochloride cation

ncl+

481

phosphorus monofluoride

482

PF^-

phosphorus monofluoride anion

pf-

483

PF⁺

phosphorus monofluoride cation

pf+

484

PCl

phosphorus chloride

pcl

485

PCl^-

phosphorus monochloride anion

pcl-

486

PCl⁺

phosphorus monochloride cation

pcl+

487

SbF

Antimony monofluoride

sbf

488

SbCl

Antimony monochloride

sbcl

489

FO^-

flourine oxide anion

fo-

490

FO⁺

fluorine monoxide cation

fo+

491

ClO^-

chlorine monoxide anion

clo-

492

SF^-

sulfur monofluoride anion

sf-

493

SCl^-

sulfur monochloride anion

scl-

494

BrO^-

Bromine monoxide anion

bro-

495

Iodine monoxide

496

BrCl

Bromine monochloride

brcl

497

F₂

Fluorine diatomic

498

ClF^-

clorine monofluoride anion

clf-

499

Cl₂

Chlorine diatomic

cl2

500

BrF

Bromine monofluoride

brf

501

BrF^-

bromine fluoride anion

brf-

502

BrF⁺

bromine fluoride cation

brf+

503

BrCl^-

bromine chloride anion

brcl-

504

BrCl⁺

bromine chloride cation

brcl+

505

Iodine monofluoride

506

Br₂

Bromine diatomic

br2

507

ICl

Iodine monochloride

icl

508

IBr

Iodine monobromide

ibr

509

I₂

Iodine diatomic

510

I₂⁺

Iodine diatomic cation

i2+

511

HCF

Fluoromethylene

hcf

512

HCCl

Chloromethylene

hccl

513

HSiF

fluorosilylene

hsif

514

HSiCl

Chlorosilylene

hsicl

515

HSiBr

monobromosilylene

hsibr

516

CHBr

bromomethylene

chbr

517

HOF

Hypofluorous acid

hfo

518

DOCl

Hypochlorous acid-d

docl

519

HOCl

hypochlorous acid

hocl

520

HOBr

Hypobromous acid

hobr

521

HOI

Hypoiodous acid

hoi

522

F₂H⁺

Fluorine, protonated

f2h+

523

FHF

Hydrogen difluoride

fhf

524

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

525

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

526

Cl₂H⁺

Chlorine, protonated

cl2h+

527

CH₂F⁺

fluoromethyl cation

ch2f+

528

CH₂Cl⁺

chloromethyl cation

ch2cl+

529

NH₂F

monofluoroamine

nh2f

530

NH₂Cl

chloramine

nh2cl

531

H₂F₂

Hydrogen fluoride dimer

h2f2

532

CD₃F

methylfluoride-d3

cd3f

533

CH₃F

Methyl fluoride

ch3f

534

CD₃Cl

methyl chloride d3

cd3cl

535

CH₃Cl

Methyl chloride

ch3cl

536

SiH₃F

monofluorosilane

sih3f

537

SiH₃Cl

chlorosilane

sih3cl

538

GeH₃F

monofluorogermane

geh3f

539

GeH₃Cl

monochlorogermane

geh3cl

540

SiH₃Br

bromosilane

sih3br

541

CH₃I

methyl iodide

ch3i

542

SiH₃I

Silyl Iodide

sih3i

543

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

544

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

545

NH₄Cl

Ammonium chloride

nh4cl

546

LiNe⁺

Lithium Neon cation

line+

547

Ne₂

Neon diatomic

ne2

548

Ar₂

Argon diatomic

ar2

549

Li₃⁺

Lithium trimer cation

li3+

550

C₃⁺

carbon trimer cation

c3+

551

SiC₂

Silicon dicarbide

sic2

552

C₃H₃

Propargyl radical

propargyl

553

C₃H₃^-

Propargyl anion

c3h3-

554

C₃H₃⁺

cyclopropenyl cation

cpr+

555

C₃H₃⁺

Propargyl cation

c3h3+

556

C₃H₄

cyclopropene

cprop

557

CH₂CCH₂

allene

558

CH₃CCH

propyne

559

C₃H₅⁺

Allyl cation

allyl+

560

Zn(CH₃)₂

dimethyl zinc

dmz

561

C₃H₆

Cyclopropane

c3h6

562

CH₂CHCH₃

Propene

propene

563

C₃H₇⁺

cyclopropane, protonated

c3h7+

564

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

565

C₃H₈

Propane

propane

566

SiH₂(CH₃)₂

dimethylsilane

dms

567

Si₃H₈

trisilane

si3h8

568

NaCN

Sodium Cyanide

nacn

569

KCN

Potassium cyanide

kcn

570

CuCN

Copper cyanide

cucn

571

AlCN

Aluminum monocyanide

alcn

572

AlNC

Aluminum isocyanide

alnc

573

CN₂

3H-Diazirin-3-ylidene

cn2

574

N₃^-

azide anion

n3-

575

HCNN

diazomethyl radical

hcnn

576

HNCNH

diiminomethane

hncnh

577

CH₂N₂

diazirine

ch2n2

578

CH₂NN

diazomethane

ch2nn

579

NH₂CN

cyanamide

580

HNNNH⁺

1,2-Triazadienium

n2h3+

581

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

582

CH₃CN

Acetonitrile

ch3cn

583

CH₃CN⁺

Acetonitrile cation

ch3cn+

584

CH₃NC

methyl isocyanide

ch3nc

585

CHNCH₂

2H-Azirine

c157164

586

CHNHCH

1H-Azirine

chnhch

587

H₂CCNH

Ethenimine

ch2cnh

588

H₂CNCH

methyleneaminomethylene

ch2nch

589

HCCNH₂

Ethynamine

hccnh2

590

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

591

NCNH₃⁺

Cyanamide, protonated

ncnh3+

592

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

593

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

594

NHCHNH₂

aminomethanimine

cn2h4

595

C₂H₅N

Aziridine

c2h5n

596

CH₂CHNH₂

aminoethene

597

CH₂NCH₃

N-methylmethanimine

nmm

598

CH₃CHNH

ethanimine

599

NH₂BHNH₂

diaminoborane

nh2bhnh2

600

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

601

C₂H₆N⁺

aziridine, protonated

c2h6n+

602

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

603

CH₃CH₂NH₂

Ethylamine

etam

604

CH₃NHCH₃

Dimethylamine

ch3nhch3

605

CH₃PHCH₃

dimethylphosphine

ch3phch3

606

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

607

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

608

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

609

Li₂O

dilithium oxide

li2o

610

Li₂S

dilithium sulfide

li2s

611

Na₂O

disodium monoxide

na2o

612

Na₂S

Sodium sulfide

na2s

613

CNO^-

fulminate

cno-

614

NCO^-

cyanate

nco-

615

SCN

thiocyanato radical

scn

616

SCN^-

thiocyanide anion

scn-

617

BO₂

Boron dioxide

bo2

618

BO₂^-

Boron dioxide anion

bo2-

619

BO₂⁺

Boron dioxide cation

bo2+

620

N₂O

Nitrous oxide

n2o

621

N₂O⁺

Nitrous oxide cation

n2o+

622

NNS

Nitrogen sulfide

nns

623

PPO

Phosphorus oxide phosphide

ppo

624

CO₂

Carbon dioxide

co2

625

CO₂^-

Carbon dioxide anion

co2-

626

OCS

Carbonyl sulfide

cos

627

OCS⁺

Carbonyl sulfide cation

cos+

628

SiO₂

silicon dioxide

sio2

629

CS₂

Carbon disulfide

cs2

630

CS₂⁺

Carbon disulfide cation

cs2+

631

TiO₂

Titanium dioxide

tio2

632

SiS₂

Silicon disulfide

sis2

633

GeO₂

Germanium dioxide

geo2

634

OCSe

Carbonyl selenide

ocse

635

SCSe

Carbon sulfide selenide

scse

636

GeS₂

Germanium disulfide

ges2

637

CSe₂

Carbon diselenide

cse2

638

SCTe

Carbon sulfide Telluride

scte

639

NO₂^-

Nitrogen dioxide anion

no2-

640

PO₂

Phosphorus dioxide

po2

641

PO₂^-

Phosphorus dioxide anion

po2-

642

PO₂⁺

Phosphorus dioxide cation

po2+

643

O₃

Ozone

644

O₃^-

Ozone anion

o3-

645

O₃⁺

Ozone cation

o3+

646

SO₂^-

Sulfur dioxide anion

so2-

647

SO₂⁺

Sulfur dioxide cation

so2+

648

SSO

Disulfur monoxide

sso

649

S₃

Sulfur trimer

650

SeO₂

Selenium dioxide

seo2

651

TeO₂

Tellurium Dioxide

teo2

652

CS₂H⁺

Carbon disulfide, protonated

cs2h+

653

HCNO

fulminic acid

hcno

654

HNCO

Isocyanic acid

hnco

655

HOCN

cyanic acid

hocn

656

HNCS

Isothiocyanic acid

hncs

657

HSCN

thiocyanic acid

hscn

658

HCO₂^-

formate anion

hco2-

659

HNNO

nitrosoazane

hnno

660

HNNO⁺

Nitrous oxide, N-protonated

hnno+

661

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

662

HOCO⁺

Hydrocarboxyl cation

hoco+

663

HNO₂

Nitrous acid

hno2

664

HNO₂⁺

nitrous acid cation

hno2+

665

O₃H⁺

protonated ozone

o3h+

666

SO₂H⁺

protonated sulfur dioxide

so2h+

667

C₂H₂O

Oxirene

oxirene

668

CH₂CO

Ketene

ch2co

669

CH₂CO⁺

Ketene cation

ch2co+

670

HCCOH

ethynol

hccoh

671

CH₂CS

Thioketene

ch2cs

672

Be(OH)₂

Beryllium hydroxide

beo2h2

673

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

674

NH₂NO

Nitrosamide

nh2no

675

CH₂O₂

Dioxirane

diox

676

H₂COO

Dioxymethyl radical

h2coo

677

H₂COO⁺

dioxymethyl cation

h2coo+

678

HCOOH

Formic acid

ch2o2

679

H₂O₃

Hydrogen trioxide

h2o3

680

HSSSH

trisulfane

hsssh

681

NaOCH₃

Sodium methoxide

naoch3

682

CH₂BOH

hydroxy(methylene)borane

ch2boh

683

BH₃CO

Borane carbonyl

bh3co

684

CH₃BO

Borane, methyloxo-

ch3bo

685

CH₂CHO

Vinyloxy radical

ch2cho

686

CH₂COH⁺

ketene, protonated

ch2coh+

687

CH₃CO

Acetyl radical

ch3co

688

CH₃CO^-

Acetyl anion

ch3co-

689

CH₃CO⁺

acetyl cation

ch3co+

690

CH₂NOH

formaldoxime

ch2noh

691

CH₃NO

nitrosomethane

ch3no

692

CHONH₂

formamide

693

CNOH₃

1,2-oxaziridine

cnoh3

694

HOCHNH

hydroxymethylimine

hochnh

695

CHSNH₂

thioformamide

chsnh2

696

NHCHSH

Methanimidothioic acid

nhchsh

697

CH₂OOH

CH2OOH radical

ch2ooh

698

CH₃OO

methylperoxy radical

ch3oo

699

CH₃OO^-

methylperoxy anion

ch3oo-

700

CH₃OO⁺

methylperoxy cation

ch3oo+

701

C₂H₄O

Ethylene oxide

c2h4o

702

CH₂CHOH

ethenol

ch2choh

703

CH₃CHO

Acetaldehyde

ch3cho

704

C₂H₄S

Thiirane

thiirane

705

CH₂CHSH

Ethenethiol

ch2chsh

706

CH₃CHS

Thioacetaldehyde

ch3chs

707

H₂CONH₂⁺

protonated formamide

h2conh2+

708

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

709

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

710

CH₂(OH)₂

methanediol

ch2o2h2

711

CH₃OOH

Methyl peroxide

ch3ooh

712

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

713

HSCH₂SH

Methanedithiol

ch4s2

714

H₂OH₂CO

water formaldehyde dimer

h2oh2co

715

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

716

CH₃CH₂O

Ethoxy radical

ethoxy

717

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

718

CH₃OCH₂

methoxymethyl radical

ch3och2

719

NH₂CH₂OH

aminomethanol

nh2ch2oh

720

CH₃CH₂OH

Ethanol

etoh

721

CH₃OCH₃

Dimethyl ether

meome

722

CH₃SCH₃

Dimethyl sulfide

mesme

723

CH₃SeCH₃

dimethylselenide

dmse

724

CH₃OHH₂O

methanol water dimer

ch3ohh2o

725

H₂OCH₃OH

water methanol dimer

h2och3oh

726

ZnF₂

Zinc difluoride

znf2

727

CNF

iso cyanogen fluoride

cnf

728

FCN

Cyanogen fluoride

fcn

729

ClCN

chlorocyanogen

clcn

730

BrCN

Cyanogen bromide

brcn

731

ICN

Cyanogen iodide

icn

732

FBO

Boron monofluoride monoxide

fbo

733

BeF₂

Beryllium fluoride

bef2

734

MgF₂

Magnesium fluoride

mgf2

735

BeCl₂

Beryllium chloride

becl2

736

MgCl₂

Magnesium dichloride

mgcl2

737

CaCl₂

Calcium Chloride

cacl2

738

ZnCl₂

Zinc dichloride

zncl2

739

BeBr₂

Beryllium bromide

bebr2

740

CaBr₂

Calcium dibromide

cabr2

741

CaF₂

Calcium difluoride

caf2

742

FCO⁺

Carbonyl fluoride cation

fco+

743

FNO

Nitrosyl fluoride

fno

744

ClNO

Nitrosyl chloride

clno

745

FNS

Thionitrosyl fluoride

fns

746

FSN

Thiazyl fluoride

fsn

747

OPCl

Phosphorus oxychloride

opcl

748

BrNO

Nitrosyl bromide

brno

749

INO

Nitrosyl iodide

ino

750

CF₂

Difluoromethylene

cf2

751

CF₂^-

Difluoromethylene anion

cf2-

752

CF₂⁺

Difluoromethylene cation

cf2+

753

CFCl

chlorofluoromethylene

cfcl

754

SiF₂

Silicon difluoride

sif2

755

CCl₂

dichloromethylene

ccl2

756

CCl₂^-

dichloromethylene anion

ccl2-

757

CCl₂⁺

dichloromethylene cation

ccl2+

758

SiCl₂

Dichlorosilylene

sicl2

759

GeF₂

Germanium difluoride

gef2

760

GeCl₂

Germanium dichloride

gecl2

761

CBr₂

dibromomethylene

cbr2

762

FOO

Dioxygen monofluoride radical

foo

763

ClOO

chloroperoxy radical

cloo

764

ClOO⁺

chloroperoxy cation

cloo+

765

OClO⁺

Chlorine dioxide cation

oclo+

766

ClS₂

Sulfur chloride

cls2

767

NF₂

Difluoroamino radical

nf2

768

NF₂⁺

Difluoroamino cation

nf2+

769

PF₂⁺

Phosphorus difluoride cation

pf2+

770

FClO

chlorosyl fluoride

fclo

771

F₂O

Difluorine monoxide

f2o

772

ClOF

Chlorine hypofluorite

clof

773

SF₂

sulfur difluoride

sf2

774

SF₂⁺

sulfur difluoride cation

sf2+

775

Cl₂O

Dichlorine monoxide

cl2o

776

SCl₂

Sulfur dichloride

scl2

777

SeF₂

Selenium difluoride

sef2

778

BrOCl

Bromine hypochlorite

brocl

779

SeCl₂

Selenium Dichloride

secl2

780

SBr₂

Sulfur dibromide

sbr2

781

SeBr₂

Selenium dibromide

sebr2

782

BrOBr

Bromine oxide

brobr

783

F₃^-

trifluoride anion

f3-

784

Cl₃^-

trichloride anion

cl3-

785

Br₃^-

tribromide anion

br3-

786

I₃^-

triiodide

i3-

787

SFCl

Sulfur chloride fluoride

sfcl

788

HCCF

Fluoroacetylene

hccf

789

HCCF⁺

fluoroacetylene cation

hccf+

790

HCCCl

Chloroacetylene

hcccl

791

HCCBr

bromoacetylene

hccbr

792

HFCO

formyl fluoride

hfco

793

COHCl

Formyl chloride

cohcl

794

COHBr

Formyl bromide

cohbr

795

BHF₂

Difluoroborane

bhf2

796

BHCl₂

Borane, dichloro-

bhcl2

797

CHF₂⁺

difluoromethyl cation

chf2+

798

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

799

CHCl₂⁺

dichloromethyl cation

chcl2+

800

HOClO

Chlorous acid

hoclo

801

NHF₂

difluoramine

nhf2

802

NHCl₂

dichloroamine

nhcl2

803

CH₂F₂

Methane, difluoro-

ch2f2

804

CH₂FCl

fluorochloromethane

ch2fcl

805

SiH₂F₂

difluorosilane

sih2f2

806

CH₂Cl₂

Methylene chloride

ch2cl2

807

CH₂BrF

Methane, bromofluoro-

ch2fbr

808

CH₂BrCl

Methane, bromochloro-

ch2clbr

809

CH₂FI

fluoroiodomethane

ch2fi

810

CH₂Br₂

dibromomethane

ch2br2

811

CH₂ClI

chloroiodomethane

ch2cli

812

CH₂BrI

bromoiodomethane

ch2bri

813

CH₂I₂

Diiodomethane

ch2i2

814

SiH₂Cl₂

dichlorosilane

sih2cl2

815

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

816

CH₂CHF⁺

fluoroethene cation

ch2chf+

817

C₂H₃Cl

Ethene, chloro-

ch2chcl

818

C₂H₃Br

vinyl bromide

c2h3br

819

C₂H₃I

Vinyl iodide

c2h3i

820

CH₂FOH

fluoromethanol

ch2foh

821

CH₃OCl

methyl hypochlorite

ch3ocl

822

C₂H₅F

fluoroethane

c2h5f

823

CH₃CH₂Cl

Ethyl chloride

c2h5cl

824

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

825

C₂H₅Br

Ethyl bromide

etbr

826

C₂H₅I

Ethyl iodide

c2h5i

827

KrF₂

Krypton difluoride

krf2

828

XeF₂

Xenon difluoride

xef2

829

B₄H₁₀

Tetraborane(10)

b4h10

830

C₄⁺

Carbon tetramer cation

c4+

831

C₄H₂

Diacetylene

c4h2

832

C₂H₃CCH

1-Buten-3-yne

c2h3cch

833

C₄H₄

cyclobutadiene

cbd

834

C₄H₄

Tetrahedrane

c4h4

835

H₂CCCCH₂

Butatriene

h2cccch2

836

C₄H₆

1-Methylcyclopropene

c3100047

837

C₄H₆

Cyclobutene

c822355

838

C₄H₆

Methylenecyclopropane

c6142730

839

CH₂CCHCH₃

1,2-Butadiene

butad12

840

CH₂CHCHCH₂

1,3-Butadiene

c106990

841

CH₃CCCH₃

2-Butyne

c503173

842

CHCCH₂CH₃

1-Butyne

c107006

843

C₄H₈

methylcyclopropane

mcp

844

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

845

CH₂CHCH₂CH₃

1-Butene

bute1

846

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

847

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

848

B(CH₃)₃

trimethylborane

bme3

849

Al(CH₃)₃

trimethyl aluminum

tma

850

C(CH₃)₃

Tert-butyl radical

tbutyl

851

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

852

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

853

CH₃CH(CH₃)CH₃

Isobutane

isobutane

854

CH₃CH₂CH₂CH₃

Butane

butane

855

SiH(CH₃)₃

trimethylsilane

trimsi

856

Li₃N

trilithium nitride

li3n

857

C₂N₂

Cyanogen

c2n2

858

C₂N₂⁺

Cyanogen cation

c2n2+

859

P₄

Phosphorus tetramer

860

As₄

Arsenic tetramer

as4

861

HCCCN

Cyanoacetylene

hcccn

862

H₂CNCN

cyanamide, methylene

ch2ncn

863

HNCCNH

Ethenediimine

hnccnh

864

C₃H₃N

acrylonitrile

ch2chcn

865

CH₃N₃

methyl azide

ch3n3

866

NH₂CCNH₂

Diaminoacetylene

daa

867

NH₂CH₂CN

Aminoacetonitrile

aan

868

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

869

C₂H₅CN

ethyl cyanide

c2h5cn

870

CH₅N₃

Guanidine

guanidine

871

C₄H₆

Bicyclo[1.1.0]butane

c157335

872

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

873

H₂NCHCHNH₂

diaminoethylene

dae

874

CH₆N₃⁺

guanidinium

ch6n3+

875

C₃H₇N

Cyclopropylamine

cpram

876

CH₇N₃

triaminomethane

tam

877

C₃H₇N

Azetidine

azet

878

C₄H₈

cyclobutane

cbutane

879

C₂H₈N₂

Ethylenediamine

ethdiam

880

CH₃NHNHCH₃

dimethyl hydrazine

dmh

881

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

882

N(CH₃)₃

Trimethylamine

trimeam

883

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

884

P(CH₃)₃

trimethylphosphine

tmp

885

N(SiH₃)₃

trisilylamine

tsa

886

As(CH₃)₃

trimethyl arsine

tmas

887

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

888

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

889

Li₂O₂

dilithium dioxide

li2o2

890

Na₂O₂

disodium dioxide

na2o2

891

K₂O₂

dipotassium dioxide

k2o2

892

C₃O

Tricarbon monoxide

c3o

893

B₂O₂

Diboron dioxide

b2o2

894

ONNO

NO dimer

onno

895

S₂N₂

Disulfur dinitride

s2n2

896

CO₃

Carbon trioxide

co3

897

CO₃^--

carbonate

co3--

898

CS₃^--

Carbonotrithioate

cs3--

899

NO₃

Nitrogen trioxide

no3

900

NO₃^-

nitrate anion

no3-

901

NO₃⁺

nitrogen trioxide cation

no3+

902

SO₃

Sulfur trioxide

so3

903

SO₃^-

Sulfur trioxide anion

so3-

904

SO₃^--

Sulfate dianion

so3--

905

SO₃⁺

Sulfur trioxide cation

so3+

906

SeO₃

selenium trioxide

seo3

907

S₄

Sulfur tetramer

908

TeO₃

Tellurium trioxide

teo3

909

HCO₃^-

bicarbonate anion

hco3-

910

HNO₃

Nitric acid

hno3

911

HSO₃

Hydroxysulfonyl radical

hso3

912

NH₂NO₂

nitramide

nh2no2

913

C₂H₂CO

cyclopropenone

c2h2co

914

C₃H₂O

Propadienal

c3h2o

915

HCCCHO

2-propynal

hcccho

916

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

917

H₂CO₃

Carbonic acid

h2co3

918

H₂CS₃

thiocarbonic acid

h2cs3

919

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

920

H₂SO₃

Sulfurous acid

h2so3

921

C₂H₃NO

Nitrosoethylene

c2h3no

922

CH₃NCO

methylisocyante

ch3nco

923

HOCH₂CN

cyanomethanol

hoch2cn

924

CH₃COO^-

acetate anion

ch3coo-

925

CH₃NO₂

Methane, nitro-

ch3no2

926

CH₃ONO

Methyl nitrite

ch3ono

927

NH₂COOH

Carbamic acid

nh2cooh

928

H₃BO₃

Boric acid

h3bo3

929

H₃AlO₃

Aluminum hydroxide

h3alo3

930

H₃CO₃⁺

carbonic acid, protonated

h3co3+

931

C₃H₄O

2-Propyn-1-ol

c107197

932

C₃H₄O

allenol

c9000071

933

C₃H₄O

Cyclopropanone

cpone

934

C₃H₄O

Methylketene

c6004440

935

CH₂CHCHO

Acrolein

c3h4o

936

NH₂CONH₂

Urea

urea

937

NH₂CONH₂⁺

Urea cation

urea+

938

NH₂CSNH₂

Thiourea

thiourea

939

C₂H₄O₂

1,3-dioxetane

c2h4o2

940

CH₃COOH

Acetic acid

ch3cooh

941

CH₃OCHO

methyl formate

ch3ocho

942

CHOCH₂OH

hydroxy acetaldehyde

haa

943

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

944

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

945

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

946

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

947

HCOOHH₂O

Formic acid water dimer

hcoohh2o

948

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

949

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

950

CH₃C(OH)=NH

Ethaninidic acid

eia

951

CH₃CHNOH

Acetaldoxime

acetaldoxime

952

CH₃CONH₂

Acetamide

acetamide

953

HCONHCH₃

N-methylformamide

nmfa

954

CH₃CSNH₂

Ethanethioamide

ch3csnh2

955

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

956

H₂NCOHNH₂⁺

urea, protonated

ureah+

957

C₂H₅OO

ethylperoxy radical

c2h5oo

958

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

959

C₃H₅OH

Cyclopropanol

cproh

960

C₃H₆O

2-Propen-1-ol

c107186

961

C₃H₆O

Acetone enol

enol

962

C₃H₆O

Oxetane

oxetane

963

C₃H₆O

Propylene oxide

prox

964

CH₃CH₂CHO

Propanal

propanal

965

CH₃COCH₃

Acetone

acetone

966

C₃H₆S

Thietane

thietane

967

C₃H₆S

Thiirane, methyl-

methiirane

968

CH₃CSCH₃

Thioacetone

ch3csch3

969

C₂H₆O₂

1,2-Ethanediol

ethdiol

970

CH₃OOCH₃

dimethylperoxide

dmp

971

CH₃SOCH₃

Dimethyl sulfoxide

dmso

972

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

973

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

974

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

975

HOCH₂CH₂NH₂

monoethanolamine

mea

976

C₃H₇OH

1-Propanol

proh

977

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

978

CH₃OC₂H₅

Ethane, methoxy-

etome

979

C₃H₇SH

1-Propanethiol

prsh

980

CH₃CHSHCH₃

2-Propanethiol

isoprsh

981

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

982

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

983

Li₂F₂

Lithium fluoride dimer

li2f2

984

Na₂F₂

Sodium Fluoride Dimer

na2f2

985

Na₂Cl₂

Disodium dichloride

na2cl2

986

C₂F₂

difluoroacetylene

c2f2

987

C₂Cl₂

dichloroacetylene

c2cl2

988

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

989

FNO₂

Nitryl fluoride

fno2

990

FONO

Nitrosyl hypofluorite

fono

991

ClNO₂

Nitryl chloride

clno2

992

ClONO

chlorine nitrite

clono

993

BrONO

Bromine nitrite

brono

994

N₂F₂

(Z)-Difluorodiazene

n2f2_z

995

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

996

CF₂O

Carbonic difluoride

f2co

997

COFCl

Carbonic chloride fluoride

cofcl

998

CCl₂O

Phosgene

cl2co

999

Cl₂CS

Thiophosgene

cl2cs

1000

COBr₂

Carbonic dibromide

cobr2

1001

BF₃

Borane, trifluoro-

bf3

1002

BF₃^-

Borane, trifluoro- anion

bf3-

1003

AlF₃

Aluminum trifluoride

alf3

1004

BClF₂

Chlorodifluoroborane

bclf2

1005

AlF₂Cl

Aluminum chloride difluoride

alclf2

1006

ScF₃

Scandium trifluoride

ScF3

1007

AlFCl₂

Aluminum dichloride fluoride

alcl2f

1008

BCl₃

Borane, trichloro-

bcl3

1009

GaF₃

Gallium trifluoride

gaf3

1010

AlCl₃

Aluminum trichloride

alcl3

1011

GaCl₃

Gallium trichloride

gacl3

1012

BBr₃

Boron tribromide

bbr3

1013

AlBr₃

Aluminum Bromide

albr3

1014

ClO₃

Chlorine trioxide

clo3

1015

ClO₃^-

chlorate anion

clo3-

1016

BrO₃^-

Bromate anion

bro3-

1017

CF₃

Trifluoromethyl radical

cf3

1018

CCl₃

Trichloromethyl radical

ccl3

1019

CCl₃^-

Trichloromethyl anion

ccl3-

1020

CCl₃⁺

Trichloromethyl cation

ccl3+

1021

SiCl₃

trichlorosilyl radical

sicl3

1022

SiCl₃⁺

trichlorosilyl cation

sicl3+

1023

FOOF

Perfluoroperoxide

foof

1024

ClO₂F

Chloryl fluoride

clo2f

1025

F₂SO

Thionyl Fluoride

f2so

1026

ClOOCl

Dichlorine dioxide

cloocl

1027

FSSF

Difluorodisulfane

fssf

1028

S₂F₂

Thio-thionyl fluoride

s2f2

1029

SOCl₂

thionyl chloride

socl2

1030

SSCl₂

Thiothionyl chloride

sscl2

1031

SeOCl₂

selenium oxychloride

seocl2

1032

NF₃^-

Nitrogen trifluoride anion

nf3-

1033

NF₃⁺

Nitrogen trifluoride cation

nf3+

1034

PF₃

Phosphorus trifluoride

pf3

1035

NCl₃

nitrogen trichloride

ncl3

1036

AsF₃

Arsenic trifluoride

asf3

1037

PCl₃

Phosphorus trichloride

pcl3

1038

SbF₃

Antimony Trifluoride

sbf3

1039

AsCl₃

Arsenous trichloride

ascl3

1040

SbCl₃

Antimony Trichloride

sbcl3

1041

NBr₃

Nitrogen Tribromide

nbr3

1042

PBr₃

Phosphorus tribromide

pbr3

1043

AsBr₃

Arsenic tribromide

asbr3

1044

NI₃

Nitrogen triiodide

ni3

1045

PI₃

Phosphorus triiodide

pi3

1046

ClSSCl

Disulfur dichloride

s2cl2

1047

ClF₃

Chlorine trifluoride

clf3

1048

BrF₃

Bromine trifluoride

brf3

1049

IF₃

iodone trifluoride

if3

1050

HClO₃

Chloric Acid

hclo3

1051

CHF₃

Methane, trifluoro-

chf3

1052

CHF₂Cl

difluorochloromethane

chf2cl

1053

SiHF₃

trifluorosilane

sihf3

1054

CHFCl₂

fluorodichloromethane

chfcl2

1055

CDCl₃

trichloromethane-d

cdcl3

1056

CHCl₃

Chloroform

chcl3

1057

CHBrF₂

Methane, bromodifluoro-

chbrf2

1058

SiHCl₃

Trichlorosilane

sihcl3

1059

CHFClBr

fluorochlorobromomethane

chfclbr

1060

CHF₂I

difluoroiodomethane

chf2i

1061

CHBr₂F

dibromofluoromethane

chbr2f

1062

CHFClI

fluorochloroiodomethane

chfcli

1063

CHCl₂I

dichloroiodomethane

chcl2i

1064

CHClBr₂

Methane, dibromochloro-

chclbr2

1065

CHBr₃

bromoform

chbr3

1066

CHI₃

Iodoform

chi3

1067

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

1068

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

1069

C₂H₂F₂

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

c2h2f2e

1070

C₂H₂F₂

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

c2h2f2z

1071

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

1072

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

1073

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

1074

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

1075

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

1076

CHClCHCl

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

chclchcle

1077

CHClCHCl

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

chclchclz

1078

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

1079

CHBrCHBr

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

chbrchbre

1080

CHBrCHBr

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

chbrchbrz

1081

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

1082

CH₃COF

Acetyl fluoride

ch3cof

1083

CH₂ClCHO

chloroacetaldehyde

ch2clcho

1084

CH₃COCl

Acetyl Chloride

ch3cocl

1085

C₂H₄F₂

1,2-difluoroethane

c2h4f2

1086

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

1087

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

1088

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

1089

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

1090

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

1091

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

1092

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

1093

CH₂CFCH₃

2-fluoropropene

2fpro

1094

CH₂CHCH₂F

Allyl Fluoride

allylf

1095

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

1096

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

1097

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

1098

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

1099

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

1100

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

1101

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

1102

CH₂FCH₂CH₃

1-Fluoropropane

prf1

1103

CH₃CHFCH₃

2-Fluoropropane

prf2

1104

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

1105

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

1106

CH₃CH₂CH₂Br

n-propyl bromide

prbr

1107

CH₃CHBrCH₃

i-propyl bromide

iprbr

1108

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

1109

B₅H₉

pentaborane9

b5h9

1110

C₅H₄

pentatetraene

ptrene

1111

C₅H₅^-

cylopentadienyl anion

c5h5-

1112

C₅H₆

1,3-Cyclopentadiene

c542927

1113

C₅H₆

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

c78808

1114

C₅H₆

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

c2004695

1115

C₅H₆

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

c1574409

1116

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

1117

C₅H₆

Cyclopropylacetylene

c6746947

1118

C₅H₆

Propellane

propellane

1119

C₅H₇

1,3-pentadienyl radical

pdyl

1120

C₅H₇

cyclopentenyl radical

cpyl

1121

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

1122

C₅H₈

1,2-Pentadiene

c591957

1123

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

1124

C₅H₈

1,3-Pentadiene, (E)-

c2004708

1125

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

1126

C₅H₈

1,4-Pentadiene

c591935

1127

C₅H₈

1-pentyne

a1pentyne

1128

C₅H₈

2,3-Pentadiene

c591968

1129

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1130

C₅H₈

Cyclobutane, methylene-

c1120565

1131

C₅H₈

Cyclopentene

c142290

1132

C₅H₈

Ethenylcyclopropane

c693867

1133

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1134

C₅H₁₀

1-Butene, 2-methyl-

c563462

1135

C₅H₁₀

2-Butene, 2-methyl-

c513359

1136

C₅H₁₀

2-Pentene, (E)-

c646048

1137

C₅H₁₀

2-Pentene, (Z)-

c627203

1138

C₅H₁₀

Cyclopentane

c287923

1139

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1140

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1141

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1142

C₅H₁₂

Butane, 2-methyl-

buta2

1143

C₅H₁₂

Pentane

pentane

1144

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1145

Si(CH₃)₄

tetramethylsilane

tms

1146

N₂O₃

Dinitrogen trioxide

n2o3

1147

C₃H₂N₂

Malononitrile

c3h2n2

1148

CH₂N₄

1H-Tetrazole

1htz

1149

C₃H₃N₂^-

imidizolyl anion

im-

1150

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1151

C₄H₄N^-

pyrrolide anion

c4h4n-

1152

C₃H₄N₂

1H-Imidazole

1himidaz

1153

C₃H₄N₂

1H-Pyrazole

1hpyraz

1154

C₃H₄N₂

2H-Imidazole

imid2h

1155

C₃H₄N₂

4H-Imidazole

imid4h

1156

C₄H₅N

(E)-2-Butenenitrile

c627269

1157

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1158

C₄H₅N

2H-pyrrole

pyrrole2

1159

C₄H₅N

3H-pyrrole

pyrrole3

1160

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1161

C₄H₅N

Pyrrole

pyrrole

1162

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1163

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1164

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1165

C₄H₆N⁺

pyrrole, protonated

ppyr

1166

C₃H₆N₂

3-Aminopropionitrile

c151188

1167

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1168

CH₃CH₂CH₂CN

Butanenitrile

c109740

1169

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1170

C₅H₈

Spiropentane

c157404

1171

C₄H₉N

Cyclobutylamine

cbam

1172

C₄H₉N

Pyrrolidine

pyrrolidine

1173

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1174

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1175

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1176

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1177

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1178

NH(C₂H₅)₂

diethylamine

dea

1179

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1180

C₃O₂

Carbon suboxide

c3o2

1181

C₃O₂⁺

Carbon suboxide cation

c3o2+

1182

B₂O₃

diboron trioxide

b2o3

1183

MgCO₃

Magnesium Carbonate

mgco3

1184

BeCO₃

Beryllium Carbonate

beco3

1185

CaCO₃

Calcium Carbonate

caco3

1186

ONONO

Nitrosyl nitrite

onono

1187

PO₄^---

phosphate

po4---

1188

SO₄^--

sulfate

so4--

1189

HOONO₂

peroxy nitric acid

hoono2

1190

HSO₄^-

bisulfate anion

hso4-

1191

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1192

C₃H₂O₂

Propiolic acid

c3h2o2

1193

CHOCOOH

oxo acetic acid

oaa

1194

CHOOCHO

diformyl ether

choocho

1195

H₂SO₄

Sulfuric acid

h2so4

1196

H₂SeO₄

Selenic acid

h2seo4

1197

C₃H₃NO

Isoxazole

isox

1198

C₃H₃NO

Oxazole

oxazole

1199

C₃H₃NS

Thiazole

thiazole

1200

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1201

CH₃NO₃

Methyl nitrate

ch3no3

1202

H₃PO₄

Phosphoric Acid

h3po4

1203

C₄H₄O

Furan

furan

1204

C₄H₄O⁺

Furan cation

furan+

1205

CH₃COCCH

3-butyn-2-one

c1423605

1206

C₄H₄S

Thiophene

furans

1207

C₄H₄Se

selenophene

c4h4se

1208

C₃H₄O₂

β–Propiolactone

beta

1209

C₃H₄O₂

2-Propenoic acid

propenoic2

1210

C₃H₄O₂

Methyl glyoxal

megly

1211

C₃H₄O₂

propanedial

1212

C₃H₄O₂

propenalol

1213

HOCHCCHOH

allenediol

aldiol

1214

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1215

C₂H₄O₃

trioxolane124

triox

1216

HOCH₂COOH

Hydroxyacetic acid

hac

1217

CH₂CHCONH₂

Acrylamide

c79061

1218

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1219

CH₅N₃S

Hydrazinecarbothioamide

c79196

1220

H₂NCH₂COOH

Glycine

glycine

1221

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1222

C₄H₆O

cis-2-butenal

butenal2c

1223

C₄H₆O

Cyclobutanone

cbutone

1224

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1225

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1226

CH₂CHOCHCH₂

Vinyl ether

vinylether

1227

CHOCHCHCH₃

2-Butenal

butenal2

1228

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1229

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1230

CH₂CHSCHCH₂

Divinyl sulfide

divis

1231

C₂H₆N₂O

Urea, methyl-

c598505

1232

C₃H₆O₂

1,3-Dioxolane

dioxolane

1233

CH₃CH₂COOH

Propanoic Acid

propanoic

1234

CH₃COOCH₃

methyl acetate

aame

1235

HCOOC₂H₅

Ethyl formate

faee

1236

C₂H₆O₂S

Dimethyl sulfone

c67710

1237

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1238

C₃H₇NO

dimethylformamide

dmf

1239

C₃H₇NO

Propanamide

propanam

1240

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1241

C₄H₈O

Cyclobutanol

c2919235

1242

C₄H₈O

Furan, tetrahydro-

thf

1243

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1244

CH₃COCH₂CH₃

2-Butanone

buta2one

1245

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1246

CHOCH₂CH₂CH₃

Butanal

butanal

1247

C₄H₈S

Thiophene, tetrahydro-

tht

1248

C₃H₈O₂

1,3-Propanediol

c504632

1249

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1250

C₃H₈O₂

Methane, dimethoxy-

c109875

1251

C₃H₈O₂

Propylene glycol

c57556

1252

C₃H₈S₂

1,3-Propanedithiol

c109808

1253

C₄H₁₀O

1-Butanol

butanol1

1254

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1255

C₄H₁₀O

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

butanol2

1256

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1257

C₄H₁₀O

Ethoxy ethane

etoet

1258

C₄H₁₀O

Methyl propyl ether

meopr

1259

C₄H₁₀O

Propane, 2-methoxy-

c598538

1260

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1261

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1262

C₂H₅SC₂H₅

Diethyl sulfide

etset

1263

C₄H₉SH

1-Butanethiol

bush

1264

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1265

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1266

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1267

FNO₃

Fluorine nitrate

fno3

1268

ClONO₂

Chlorine nitrate

clono2

1269

BrONO₂

Bromine nitrate

brono2

1270

TiCl₄

Titanium tetrachloride

ticl4

1271

ClO₄^-

perchlorate anion

clo4-

1272

BF₄^-

tetrafluoroboron anion

bf4-

1273

ClFO₃

Perchloryl fluoride

clfo3

1274

SO₂F₂

Sulfuryl fluoride

so2f2

1275

SO₂Cl₂

Sulfuryl chloride

so2cl2

1276

F₃NO

Nitrogen trifluoride oxide

f3no

1277

F₃PO

Phosphoryl fluoride

pf3o

1278

Cl₃PO

Phosphoryl chloride

pcl3o

1279

CF₄

Carbon tetrafluoride

cf4

1280

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1281

SiF₄

Silicon tetrafluoride

sif4

1282

CF₂Cl₂

difluorodichloromethane

cf2cl2

1283

TiF₄

Titanium tetrafluoride

tif4

1284

CFCl₃

Trichloromonofluoromethane

cfcl3

1285

CF₃Br

Bromotrifluoromethane

cf3br

1286

GeF₄

Germanium tetrafluoride

gef4

1287

CCl₄

Carbon tetrachloride

ccl4

1288

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1289

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1290

SiCl₄

Silane, tetrachloro-

sicl4

1291

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1292

CF₃I

trifluoroiodomethane

cf3i

1293

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1294

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1295

GeCl₄

Germanium Tetrachloride

gecl4

1296

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1297

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1298

CCl₃I

trichloroiodomethane

ccl3i

1299

CFBr₃

fluorotribromomethane

cfbr3

1300

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1301

CBr₃Cl

tribromochloromethane

cbr3cl

1302

CF₂I₂

difluorodiiodomethane

cf2i2

1303

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1304

SiBr₄

Silicon tetrabromide

sibr4

1305

CBr₃I

tribromoiododmethane

cbr3i

1306

GeBr₄

Germanium tetrabromide

gebr4

1307

CI₄

tetraiodomethane

ci4

1308

SiI₄

silicon tetraiodide

sii4

1309

ClOF₃

Chlorine trifluoride oxide

clof3

1310

SF₄

Sulfur tetrafluoride

sf4

1311

SeF₄

Selenium tetrafluoride

sef4

1312

SCl₄

Sulfur tetrachloride

scl4

1313

C₂HF₃

Trifluoroethylene

c2hf3

1314

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1315

CHClCCl₂

Trichloroethylene

chclccl2

1316

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1317

HClO₄

perchloric acid

hclo4

1318

HSO₃F

Fluorosulfonic acid

hso3f

1319

CF₃OH

trifluoromethanol

cf3oh

1320

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1321

CHClCCHCl

1,3-dichloroallene

chclcchcl

1322

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1323

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1324

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1325

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1326

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1327

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1328

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1329

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1330

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1331

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1332

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1333

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1334

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1335

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1336

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1337

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1338

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1339

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1340

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1341

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1342

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1343

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1344

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1345

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1346

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1347

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1348

CH₃CClCHCH₃

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

bute2cl2e

1349

CH₃CClCHCH₃

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

bute2cl2z

1350

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1351

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1352

C₄H₉F

1-fluorobutane

butaf1

1353

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1354

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1355

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1356

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1357

XeF₄

Xenon tetrafluoride

xef4

1358

C₂H₂N₂O

Furazan

furazan

1359

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1360

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1361

C₆H₂

hexatriyne

c6h2

1362

C₆H₄

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

c6h4e

1363

C₆H₄

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

c6h4z

1364

C₆H₄

Benzyne

benzyne

1365

C₆H₅

phenyl

1366

C₆H₅^-

phenyl anion

phenyl-

1367

C₆H₆

Prismane

prismane

1368

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1369

C₆H₆

2,4-Hexadiyne

hexadiyne

1370

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1371

C₆H₆

Benzene

benzene

1372

C₆H₆

Benzvalene

1373

C₆H₆

Dewar Benzene

dewar

1374

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1375

C₆H₆

Trimethylenecycopropane

tmcp

1376

C₆H₆⁺

Benzene cation

c6h6+

1377

C₆H₇⁺

benzene, protonated

c6h7+

1378

C₆H₈

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

c821078

1379

C₆H₈

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

c59660650

1380

C₆H₈

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

hexatri135

1381

C₆H₈

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

hetr234c

1382

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1383

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1384

C₆H₈

3-Methylenecyclopentene

c930267

1385

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1386

C₆H₈

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

c30830207

1387

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1388

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1389

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1390

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1391

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1392

C₆H₁₀

1,5-Hexadiene

c592427

1393

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1394

C₆H₁₀

1-Hexyne

hexyne1

1395

C₆H₁₀

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

hexdi24ee

1396

C₆H₁₀

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

hexdi24ez

1397

C₆H₁₀

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

hexdi24zz

1398

C₆H₁₀

2-Hexyne

c764352

1399

C₆H₁₀

3-Hexyne

hexyne3

1400

C₆H₁₀

cyclohexene

1401

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1402

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1403

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1404

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1405

C₆H₁₂

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

dmcb12t

1406

C₆H₁₂

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

dmcb13t

1407

C₆H₁₂

(E)-2-Hexene

e2hexene

1408

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1409

C₆H₁₂

(E)-hex-3-ene

e3hexene

1410

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1411

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1412

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1413

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1414

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1415

C₆H₁₂

3-methylenepentane

c760214

1416

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1417

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1418

C₆H₁₂

Cyclohexane

cyclohexane

1419

C₆H₁₂

Cyclopentane, methyl-

c96377

1420

C₆H₁₂

Ethylcyclobutane

c4806615

1421

C₆H₁₂

hex-1-ene

hexene1

1422

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1423

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1424

C₆H₁₄

Hexane

hexane

1425

C₆H₁₄

Pentane, 2-methyl-

penta2

1426

C₆H₁₄

Pentane, 3-methyl-

penta3

1427

C₄N₂

2-Butynedinitrile

c4n2

1428

N₃P₃

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

n3p3

1429

C₄H₂N₂

Fumaronitrile

c4h2n2

1430

C₂H₂N₄

sym-tetrazine

ttz

1431

C₃H₃N₃

1,3,5-Triazine

triazine135

1432

CH₃N₅

5-Aminotetrazole

c4418615

1433

C₄H₄N₂

1,3-Diazine

diazine13

1434

C₄H₄N₂

Pyrazine

pyrazine

1435

C₄H₄N₂

Pyridazine

pyridazine

1436

C₄H₄N₂

Succinonitrile

c110612

1437

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1438

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1439

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1440

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1441

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1442

C₅H₅N

Pyridine

pyridine

1443

B₃N₃H₆

borazine

1444

C₆H₆

Fulvene

fulvene

1445

C₅H₆N⁺

Pyridinium

c5h6n

1446

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1447

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1448

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1449

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1450

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1451

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1452

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1453

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1454

C₅H₉N

Pentanenitrile

c110598

1455

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1456

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1457

C₅H₁₁N

Cyclopentanamine

cypentam

1458

C₅H₁₁N

Piperidine

piper

1459

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1460

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1461

Li₂CO₃

Lithium Carbonate

li2co3

1462

Na₂CO₃

Sodium Carbonate

na2co3

1463

C₂O₄^--

oxalate anion

c2o4

1464

MgSO₄

Magnesium Sulfate

mgso4

1465

N₂O₄

Dinitrogen tetroxide

n2o4

1466

C₃H₂O₃

vinylene carbonate

vica

1467

C₂H₂O₄

Oxalic Acid

oxalic

1468

C₂H₃NO₃

Oxamic acid

oxamic

1469

C₄H₄O₂

2(5H)-Furanone

furanone

1470

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1471

C₂H₄N₂O₂

Oxalamide

oxalamide

1472

C₂H₄N₂S₂

Ethanedithioamide

c79403

1473

C₂H₄CO₃

Ethylene carbonate

etco3

1474

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1475

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1476

C₂H₄O₄

Formic acid dimer

fadimer

1477

C₄H₅NO

3-Methylisoxazole

isox3m

1478

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1479

C₄H₅NS

4-Methylthiazole

c693958

1480

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1481

C₅H₆O

2H-Pyran

pyran2

1482

C₅H₆O

2-methylfuran

furan2m

1483

C₅H₆O

3-Methylfuran

furan3m

1484

C₅H₆O

Pentadienal

pdal

1485

C₅H₆S

Thiophene, 2-methyl-

c554143

1486

C₅H₆S

Thiophene, 3-methyl-

c616444

1487

C₄H₆O₂

γ–Butyrolactone

c96480

1488

C₄H₆O₂

2,3-Butanedione

c431038

1489

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1490

C₄H₆O₂

Crotonic Acid

crot

1491

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1492

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1493

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1494

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1495

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1496

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1497

C₄H₆OS

Vinyl sulfoxide

c1115157

1498

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1499

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1500

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1501

C₃H₆O₃

1,3,5-Trioxane

trioxane

1502

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1503

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1504

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1505

C₄H₇NO

2-Pyrrolidinone

c616455

1506

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1507

C₄H₇NO

Methacrylamide

c79390

1508

C₄H₇NO

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

c1120645

1509

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1510

C₃H₇ONO

Propyl nitrite

prono

1511

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1512

CH₃CH(NH₂)COOH

Alanine

alanine

1513

CH₃NHCH₂COOH

Sarcosine

sarcosine

1514

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1515

NH₂COOC₂H₅

Urethane

urethane

1516

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1517

C₅H₈O

Cyclopentanone

c120923

1518

C₅H₈O

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

c1487156

1519

C₅H₈O

Methyl cyclopropyl ketone

c765435

1520

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1521

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1522

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1523

C₄H₈O₂

1,3-Dioxane

dioxan13

1524

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1525

C₄H₈O₂

1,4-Dioxane

dioxan14

1526

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1527

C₄H₈O₂

Ethyl acetate

c141786

1528

C₄H₈OS

s-Ethyl thioacetate

c625605

1529

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1530

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1531

C₄H₉NO

Butanamide

c541355

1532

C₄H₉NO

Propanamide, 2-methyl-

c563837

1533

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1534

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1535

C₅H₁₀O

2-methylbutyraldehyde

2meba

1536

C₅H₁₀O

2-Pentanone

mpk

1537

C₅H₁₀O

3-Pentanone

dek

1538

C₅H₁₀O

Cyclopentanol

c96413

1539

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1540

C₅H₁₀O

Pentanal

pal

1541

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1542

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1543

C₅H₁₀S

Cyclopentanethiol

c1679078

1544

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1545

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1546

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1547

C₄H₁₀O₂

1,3-Butanediol

budiol13

1548

C₄H₁₀O₂

1,4-Butanediol

budiol14

1549

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1550

C₄H₁₀OS

Diethyl sulfoxide

c70291

1551

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1552

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1553

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1554

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1555

C₅H₁₂O

1-Pentanol

pentanol1

1556

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1557

C₅H₁₂O

2-Pentanol

peol2

1558

C₅H₁₂O

3-Pentanol

pentan3ol

1559

C₅H₁₂O

Butane, 1-methoxy-

meobu

1560

C₅H₁₂O

Propane, 1-ethoxy-

proet

1561

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1562

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1563

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1564

C₅H₁₂S

1-Pentanethiol

c110667

1565

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1566

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1567

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1568

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1569

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1570

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1571

C₅H₁₂S

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

c6163640

1572

C₄F₂

difluorobutadiyne

c4f2

1573

ClCOClCO

Oxalyl chloride

oxcl

1574

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1575

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1576

B₂F₄

Diboron tetrafluoride

b2f4

1577

B₂Cl₄

Diboron tetrachloride

b2cl4

1578

C₂F₄

Tetrafluoroethylene

c2f4

1579

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1580

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1581

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1582

CFClCClF

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

cfclcclf

1583

CFClCFCl

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

cfclcfcl

1584

C₂FCl₃

fluorotrichloroethene

c2fcl3

1585

C₂Cl₄

Tetrachloroethylene

c2cl4

1586

C₂Br₄

tetrabromoethene

c2br4

1587

CF₃OF

Trifluoromethylhypofluorite

cf3of

1588

SiF₅^-

silicon pentafluoride anion

sif5-

1589

SOF₄

Sulfur tetrafluoride oxide

sof4

1590

PF₅

Phosphorus pentafluoride

pf5

1591

AsF₅

Arsenic pentafluoride

asf5

1592

PCl₅

Phosphorus pentachloride

pcl5

1593

SF₅⁺

pentafluoro sulfur cation

sf5+

1594

SbCl₅

Antimony pentachloride

sbcl5

1595

BrF₅

bromine pentafluoride

brf5

1596

ClF₅

chlorinepentafluoride

clf5

1597

IF₅

pentafluoroiodine

if5

1598

CF₃CHO

trifluoroacetaldehyde

cf3cho

1599

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1600

CHFClCHClF

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

chfclchclf

1601

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1602

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1603

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1604

CHFClCHFCl

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

chfclchfcl

1605

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1606

CHCl₂CHCl₂

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

chcl2chcl2

1607

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1608

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1609

CF₃COOH

trifluoroacetic acid

cf3cooh

1610

C₄H₃ClO

Furan, 2-chloro

fur2cl

1611

C₄H₃ClO

Furan,3-chloro

fur3cl

1612

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1613

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1614

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1615

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1616

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1617

C₄H₈Cl₂

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

c2211678

1618

C₄H₈Cl₂

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

c4028562

1619

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1620

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1621

C₄H₈O₂

Butanoic acid

bua

1622

C₆H₅CH₂

benzyl radical

benzyl

1623

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1624

C₆H₅CH₃

toluene

1625

C₇H₈

cycloheptatriene

cht

1626

C₇H₈

Norbornadiene

norbor

1627

C₇H₈

Quadricyclane

qucy

1628

C₇H₁₂

Norbornane

nor

1629

C₇H₁₄

cycloheptane

c7h14

1630

C₇H₁₆

2-methylhexane

2mhex

1631

C₇H₁₆

3-methylhexane

hex3m

1632

C₇H₁₆

heptane

1633

CH(CN)₃

tricyanomethane

mecn3

1634

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1635

C₆H₇N

2-Methylpyridine

1636

C₆H₅NH₂

aniline

1637

C₆H₁₃N

2-Methylpiperidine

pip2m

1638

C₆H₁₃N

cyclohexanamine

cham

1639

C₆H₁₅N

triethylamine

tea

1640

N₂O₅

Dinitrogen pentoxide

n2o5

1641

C₄H₂O₃

Maleic Anhydride

malan

1642

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1643

C₅H₄O₂

furfural

1644

C₆H₅O

phenoxy radical

phenoxy

1645

C₅H₅NO

2(1H)-Pyridinone

c72762006

1646

C₅H₅NO

2(3H)-Pyridinone

c9000048

1647

C₅H₅NO

2(5H)-Pyridinone

c9000037

1648

C₅H₅NO

2-Pyridinol

c109104

1649

C₅H₅NO

3(2H)-Pyridinone

c9000004

1650

C₅H₅NO

3(4H)-Pyridinone

c9000026

1651

C₅H₅NO

3(6H)-Pyridinone

c9000015

1652

C₅H₅NO

3-Pyridinol

c109002

1653

C₅H₅NO

4(1H)-Pryidinone

c9000060

1654

C₅H₅NO

4(3H)-Pryidinone

c9000059

1655

C₅H₅NO

4-Pyridinol

c626642

1656

C₆H₅OH

phenol

1657

C₆H₆O

2,4-Cyclohexadienone

c24599573

1658

C₆H₆O

2,5-Cyclohexadienone

c5664335

1659

C₆H₅SH

Benzenethiol

phsh

1660

HO₂CCHNH₂CH₂OH

Serine

serine

1661

C₅H₈O₂

Acetylacetone

acac

1662

C₄H₈O₂S

Sulfolane

sulfolane

1663

C₇H₁₀

Norbornene

norbornene

1664

CH(C₂H₃)₃

trivinyl methane

tvm

1665

C₆H₁₀O

cyclohexanone

chexo

1666

C₆H₁₂O

hexanal

c6h12o

1667

C₆H₁₂O

Oxepane

oxepane

1668

C₃H₇OC₃H₇

di-n-propyl ether

propr

1669

F₂CCCF₂

tetrafluoroallene

pfa

1670

CF₃COO^-

trifluoro acetate anion

cf3coo-

1671

CF₃COF

trifluoroacetyl fluoride

cf3cof

1672

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1673

PF₆^-

Hexafluorophosphate ion

pf6-

1674

SF₆

Sulfur Hexafluoride

sf6

1675

SeF₆

Selenium hexafluoride

sef6

1676

SF₅Cl

sulfur chloropentafluoride

sf5cl

1677

CF₃CHF₂

pentafluoroethane

cf3chf2

1678

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1679

CF₃CHCl₂

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

cf3chcl2

1680

CHCl₂CClF₂

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

chcl2cclf2

1681

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1682

C₆H₅F

Fluorobenzene

bzf

1683

C₆H₅Cl

chlorobenzene

bzcl

1684

C₆H₅Br

bromobenzene

bzbr

1685

C₈H₆

Calicene

calicene

1686

C₆H₅CCH

phenylacetylene

phac

1687

C₈H₆

benzocyclobutadiene

bcbd

1688

C₈H₆

Pentalene

pentalene

1689

C₆H₅CHCH₂

Styrene

styrene

1690

C₈H₈

cubane

1691

C₈H₈

cyclooctatetraene

cot

1692

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1693

CH₃C₆H₄CH₃

meta-xylene

mxylene

1694

CH₃C₆H₄CH₃

paraxylene

pxylene

1695

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1696

C₈H₁₆

cyclooctane

cyclooct

1697

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1698

C₈H₁₈

Octane

c8h18

1699

C₆H₅CN

phenyl cyanide

phcn

1700

C₆H₁₂N₂

Triethylenediamine

ted

1701

C₄O₄^--

squarate dianion

c4o4--

1702

S₄N₄

Tetrasulfur tetranitride

s4n4

1703

S₈

Octasulfur

1704

C₆H₄O₂

parabenzoquinone

pbq

1705

C₄H₄N₂O₂

Uracil

uracil

1706

C₆H₅CHO

benzaldehyde

benzal

1707

C₆H₅OCH₃

Anisole

anisole

1708

C₅H₉NO₂

Proline

proline

1709

C₆H₁₂O₂

Methyl pivalate

c598981

1710

C₆H₁₂O₂

Hexanoic acid

hexa

1711

C₄F₄

tetrafluorcyclobutadiene

c4f4

1712

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1713

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1714

CF₂ClCF₂Cl

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

cf2clcf2cl

1715

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1716

CF₂ClCFCl₂

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

cf2clcfcl2

1717

CF₃CCl₃

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

cf3ccl3

1718

C₂F₆

hexafluoroethane

c2f6

1719

C₂Cl₆

hexachloroethane

c2cl6

1720

IF₇

Iodine heptafluoride

if7

1721

C₆H₄F₂

metadifluorobenzene

mdfb

1722

C₆H₄F₂

orthodifluorobenzene

odfb

1723

C₆H₄F₂

1,4-difluorobenzene

pdfb

1724

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1725

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1726

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1727

C₆H₅NO

nitrosobenzene

bzno

1728

C₉H₈

Indene

indene

1729

C₉H₈

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

snt

1730

C₉H₁₂

n-propyl benzene

prbz

1731

C₉H₂₀

Nonane

nonane

1732

C(CN)₄

tetracyanomethane

c5n4

1733

C₅H₄N₄

purine

1734

C₈H₇N

Indole

indole

1735

C₃H₃N₃O₃

cyanuric acid

cyanuric

1736

C₆H₅NO₂

Nitrobenzene

c6h5no2

1737

C₆H₅COOH

benzoic acid

benzo

1738

CH₃COC₆H₅

acetophenone

acph

1739

C₃Cl₃N₃

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

c3cl3n3

1740

C₃F₆

hexafluoropropene

c3f6

1741

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1742

C₈H₁₈O

1-Octanol

octanol

1743

C₁₀H₈

Azulene

azu

1744

C₁₀H₈

naphthalene

naph

1745

C₁₀H₁₀

bullvalene

bullv

1746

C₁₀H₁₆

adamantane

1747

C₆N₄

Tetracyanoethylene

tcne

1748

C₁₀H₂₂

Decane

decane

1749

C₄F₆

perfluorobutadiene

c4f6

1750

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1751

C₃F₈

perfluoropropane

c3f8

1752

Fe(CO)₅

Iron pentacarbonyl

ipc

1753

Fe(C₅H₅)₂

ferrocene

fecp2

1754

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1755

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1756

C₁₂H₈

Acenaphthylene

acenaph

1757

C₁₂H₈

biphenylene

biph

1758

C₁₂H₁₀

biphenyl

1759

C₁₂H₁₀

Heptalene

heptalene

1760

C₆H₁₂O₆

Inositol

inositol

1761

C₆F₆

hexafluorobenzene

c6f6

1762

S₂F₁₀

disulphur decafluoride

s2f10

1763

C₁₃H₁₀

Fluorene

fluorene

1764

C₁₄H₁₀

Anthracene

anth

1765

C₁₄H₁₀

Phenanthrene

phenanthrene

1766

C₁₄H₁₄

Bibenzyl

bibenzyl

1767

C₁₂H₁₀N₂

azobenzene

1768

C₆H₅COC₆H₅

benzophenone

1769

C₁₆H₁₀

Pyrene

pyrene

1770

C₁₈H₁₂

Tetracene

tetracene

1771

C₁₉H₁₆

Triphenylmethane

tpm

1772

C₂₄H₁₂

Coronene

coronene

1773

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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