CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom
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	Li⁺	Lithium atom cation	¹S	K_h
11	Na	Sodium atom	²S	K_h
12	Na^-	Sodium atom anion	¹S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	NaH⁺	sodium hydride cation	²Σ	C_∞v
15	Be⁺	Beryllium atom cation	²S	K_h
16	Mg^-	Magnesium atom anion	²P	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	TiH	Titanium monohydride	⁴Φ	C_∞v
21	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
22	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
23	BeH₂⁺	Beryllium dihydride cation
24	B	Boron atom	²P	K_h
25	B	Boron atom	⁴P	K_h
26	B⁺	Boron atom cation	¹S	K_h
27	Al	Aluminum atom	²P	K_h
28	Al^-	Aluminum atom anion	³P	K_h
29	Al⁺	Aluminum atom cation	¹S	K_h
30	Sc	Scandium atom	²D	K_h
31	Sc⁺	Scandium cation	³D	K_h
32	Ga	Gallium atom	²P
33	Ga^-	Gallium atom anion	³P	O_h
34	Ga⁺	Gallium atom cation	¹S
35	BH	Boron monohydride	³Π	C_∞v
36	BH^-	boron monohydride anion	⁴Σ	C_∞v
37	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
38	BH₂^-	boron dihydride anion	³B₁	C_2v
39	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
40	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
41	BH₃⁺	boron trihydride cation	²E^'	D_3h
42	BH₃⁺	boron trihydride cation	²B₂	C_2v
43	BH₃⁺	boron trihydride cation		C_2v
44	AlH₃^-	aluminum trihydride anion		C_3v
45	AlH₃⁺	aluminum trihydride cation	²E	D_3h
46	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
47	BH₄	borohydride	²B₂	C_2v
48	BH₄^-	borohydride anion	¹A₁	T_d
49	C	Carbon atom	³P₀	K_h
50	C^-	Carbon atom anion	²D	K_h
51	C⁺	Carbon atom cation	²P	K_h
52	Si	Silicon atom	³P	K_h
53	Si^-	Silicon atom anion	⁴S	K_h
54	Si⁺	Silicon atom cation	²P	K_h
55	Ge	Germanium atom	³P	K_h
56	Ge^-	Germanium anion	⁴S	K_h
57	Ge⁺	Germanium cation	²P	K_h
58	CH	Methylidyne	²Π_1/2	C_∞v
59	SiH	Silylidyne	²Π	C_∞v
60	SiH^-	silicon monohydride anion	³Σ	C_∞v
61	GeH	germylidene	²Π	C_∞v
62	CH₂	Methylene	³B₁	C_2v
63	CH₂	Methylene	³Σ_G	D_∞h
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	SiH₂	silicon dihydride	³B₁	C_2v
68	SiH₂^-	silicon dihydride anion	²B₁	C_2v
69	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
70	GeH₂	germylene	¹A₁	C_2v
71	GeH₂^-	germylene anion	²B₁	C_2v
72	CH₃	Methyl radical	²A₁	D_3h
73	CH₃^-	methyl anion	¹A₁	C_3v
74	CH₃⁺	methyl cation	¹A₁^'	D_3h
75	SiH₃	Silyl radical	²A₁	C_3v
76	SiH₃^-	Silyl anion	¹A₁	C_3v
77	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
78	GeH₃	Germyl radical	²A₁	C_3v
79	GeH₃⁺	germyl cation	¹A₁^'	D_3h
80	N	Nitrogen atom	⁴S	K_h
81	N	Nitrogen atom	²D	K_h
82	N^-	Nitrogen atom anion	³S	K_h
83	N⁺	Nitrogen atom cation	³P	K_h
84	P	Phosphorus atom	⁴S	K_h
85	P^-	Phosphorus atom anion	³P	K_h
86	P⁺	Phosphorus atom cation	³P	K_h
87	V	Vanadium atom	⁴F	K_h
88	V⁺	Vanadium atom cation	⁵D	K_h
89	As	Arsenic atomic	⁴S	K_h
90	As^-	Arsenic anion	³P	K_h
91	As⁺	Arsenic cation	³P	K_h
92	PH	phosphorus monohydride	³Σ^-	C_∞v
93	AsH	Arsenic monohydride	³Σ	C_∞v
94	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
95	NH₂	Amino radical	²B₁	C_2v
96	NH₂⁺	Amino cation	³B₁	C_2v
97	PH₂^-	Phosphino anion	¹A₁	C_2v
98	PH₂⁺	Phosphino cation	¹A₁	C_2v
99	AsH₂	Arsenic dihydride	²A₁	C_2v
100	NH₃^-	Ammonia anion	²A₁	C_3v
101	NH₃⁺	ammonia cation	²A₂^"	D_3h
102	PH₃⁺	Phosphine cation	²A₁	C_3v
103	AsH₃⁺	Arsine cation	²A₁	C_3v
104	NH₄	Ammonium radical
105	PH₄	Phosphoranyl radical
106	O	Oxygen atom	³S	K_h
107	O^-	Oxygen atom anion	²P	K_h
108	O⁺	Oxygen atom cation	⁴S	K_h
109	S	Sulfur atom	³P	K_h
110	S^-	Sulfur atom anion	²P	K_h
111	S⁺	Sulfur atom cation	⁴S	K_h
112	Se	Selenium atom	³P	K_h
113	Se^-	Selenium atom anion	²P	K_h
114	Se⁺	Selenium atom cation	⁴S	K_h
115	OH	Hydroxyl radical	²Π	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	HS	Mercapto radical	²Π	C_∞v
118	HS^-	mercapto anion	¹Σ	C_∞v
119	HS⁺	sulfur monohydride cation	³Σ	C_∞v
120	CrH	Chromium hydride	⁶Σ	C_∞v
121	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
122	HSe	Selenium monohydride	²Π	C_∞v
123	HSe⁺	selenium monohydride cation	³Σ	C_∞v
124	H₂O^-	water anion	²A₁	C_2v
125	H₂O^-	water anion	²A^'	C_s
126	H₂O⁺	water cation	²B₁	C_2v
127	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
128	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
129	H₂Se	Hydrogen selenide	¹A₁	C_2v
130	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
131	H₃S⁺	Sulfonium cation	¹A₁	C_3v
132	F	Fluorine atom	²P	K_h
133	F^-	Fluorine atom anion	¹S	K_h
134	F⁺	Fluorine atom cation	³S	K_h
135	F⁺	Fluorine atom cation	¹D	K_h
136	Cl	Chlorine atom	²P	K_h
137	Cl^-	Chlorine atom anion	¹S	K_h
138	Cl⁺	Chlorine atom cation	³P	K_h
139	Cl⁺	Chlorine atom cation	¹D	K_h
140	Br	Bromine atom	²P	K_h
141	Br^-	Bromine atom anion	¹S	K_h
142	Br⁺	Bromine atom cation	³P	K_h
143	HF^-	hydrogen fluoride anion	²Σ	C_∞v
144	HF⁺	hydrogen fluoride cation	²Π	C_∞v
145	HCl^-	hydrogen chloride anion	²Σ	C_∞v
146	HCl⁺	hydrogen chloride cation	²Π	C_∞v
147	HBr	hydrogen bromide	¹Σ	C_∞v
148	HBr^-	hydrogen bromide anion	²Σ	C_∞v
149	HBr⁺	hydrogen bromide cation	²Π	C_∞v
150	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
151	Ne	Neon atom
152	Ne^-	Neon atom anion	²S	K_h
153	Ne⁺	Neon atom cation	²P	K_h
154	Ar^-	Argon atom anion	²S	K_h
155	Ar⁺	Argon atom cation	²P	K_h
156	Kr⁺	Krypton cation	²P	K_h
157	NeH	neon hydrogen	²Σ	C_∞v
158	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
159	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
160	LiBe	Lithium Beryllium	²Σ	C_∞v
161	LiMg	Lithium magnesium	²Σ	C_∞v
162	NaBe	Sodium Beryllium	²Σ	C_∞v
163	NaMg	Sodium Magnesium	²Σ	C_∞v
164	Be₂	Beryllium diatomic	³Π_g	D_∞h
165	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
166	LiB	Lithium boride	³Π	C_∞v
167	BeB	Beryllium monoboride	²Π	C_∞v
168	B₂	Boron diatomic	³Σ_g	D_∞h
169	B₂⁺	Boron diatomic cation	²Π	D_∞h
170	BAl	Boron Aluminum	³Σ	C_∞v
171	BGa	Boron Gallium	³Σ	C_∞v
172	AlGa	Aluminum Gallium	³Σ	C_∞v
173	Ga₂	Gallium diatomic	³P_iu
174	HBBH	Diborane(2)	³Σ_G	D_∞h
175	B₂H₆⁺	Diborane cation
176	LiC	Lithium Carbide	⁴Σ	C_∞v
177	BeC	Beryllium Carbide	³Σ^-	C_∞v
178	BeC	Beryllium Carbide
179	BC	boron monocarbide	⁴Σ^-	C_∞v
180	BC^-	boron monocarbide anion	³Π_u	C_∞v
181	AlC	Aluminum carbide	⁴Σ	C_∞v
182	BSi	Boron silicide	⁴Σ	C_∞v
183	BSi	Boron silicide	²Σ	C_∞v
184	C₂	Carbon diatomic	³Σ_g^-
185	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
186	SiC	silicon monocarbide	³Σ	C_∞v
187	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
188	SiC⁺	silicon monocarbide cation	²Π	C_∞v
189	GeC	Germanium monocarbide	¹Σ	C_∞v
190	SiGe	Silicon Germanium
191	Ge₂	Germanium diatomic	³Σ_g	D_∞h
192	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
193	C₂H	Ethynyl radical	²Σ	C_∞v
194	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
195	C₂H₂⁺	acetylene cation
196	CCH₂	vinylidene	³B₂	C_2v
197	H₂CC^-	vinylidene anion
198	HCCH^-	acetylene anion
199	HCCH^-	acetylene anion
200	CH₃Li	methyl lithium	¹A₁	C_3v
201	C₂H₃	vinyl	²A^'	C_s
202	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
203	C₂H₄^-	Ethylene anion	²B_2g	D_2h
204	C₂H₄^-	Ethylene anion	²A_g	C_2h
205	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
206	C₂H₄⁺	Ethylene cation	²B₃	D₂
207	C₂H₅	Ethyl radical	²A^'	C_s
208	C₂H₆⁺	ethane cation	²B_g	C_2h
209	C₂H₆⁺	ethane cation	²A_g	C_i
210	LiN	Lithium Nitride	³Σ	C_∞v
211	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
212	LiP	Lithium monophosphide
213	BeN	Beryllium mononitride	⁴Σ	C_∞v
214	BeN	Beryllium mononitride	²Π	C_∞v
215	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
216	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
217	MgN	Magnesium Nitride
218	MgN	Magnesium Nitride
219	BP	Boron monophosphide	³Π	C_∞v
220	AlP	Aluminum monophosphide	³Σ	C_∞v
221	AlP	Aluminum monophosphide	³Π	C_∞v
222	GaN	Gallium mononitride	³Π	C_∞v
223	GaP	Gallium monophosphide	³Σ	C_∞v
224	GaAs	Gallium arsenide	³Π
225	GaAs	Gallium arsenide	¹Σ
226	BN	boron nitride	³Π	C_∞v
227	CN	Cyano radical	²Σ	C_∞v
228	SiP	Silicon monophosphide	²Π	C_∞v
229	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
230	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
231	N₂	Nitrogen diatomic
232	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
233	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
234	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
235	HNC⁺	hydrogen isocyanide cation
236	HCP⁺	Phosphaethyne cation
237	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
238	CNH₂	Aminomethylidyne radical	²B₂	C_2v
239	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
240	HCNH	methyleneazane	²A^'	CS cis
241	HCNH	methyleneazane	²A^'	CS trans
242	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
243	CH₂NH⁺	Methanimine cation
244	CHNH₂⁺	Aminocarbene cation
245	N₂H₄⁺	hydrazine cation	²A_G	C_2h
246	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
247	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
248	LiO	lithium oxide	²Σ	C_∞v
249	LiO^-	lithium oxide anion	¹Σ	C_∞v
250	LiO^-	lithium oxide anion	³Σ	C_∞v
251	LiO⁺	lithium oxide cation	³Σ	C_∞v
252	LiS	Lithium monosulfide	²Π	C_∞v
253	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
254	NaO	sodium monoxide	²Σ	C_∞v
255	NaS	Sodium sulfide	²Π	C_∞v
256	LiSe	Lithium monoselenide
257	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
258	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
259	BO	boron monoxide	²Σ	C_∞v
260	BO^-	boron monoxide anion	¹Σ	C_∞v
261	ScO	Scandium monoxide	²Σ	C_∞v
262	GaO	Gallium monoxide	²Σ	C_∞v
263	GaS	Gallium monosulfide
264	CO	Carbon monoxide	³Π	C_∞v
265	CO^-	carbon monoxide anion	²Π	C_∞v
266	CO⁺	carbon monoxide cation	²Σ	C_∞v
267	TiO	Titanium monoxide	³Δ	C_∞v
268	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
269	SiSe⁺	Silicon Monoselenide cation
270	NO	Nitric oxide	²Π	C_∞v
271	NO^-	nitric oxide anion	³Σ	C_∞v
272	NS	Mononitrogen monosulfide	²Π	C_∞v
273	NS^-	nitrogen sulfide anion	³Σ	C_∞v
274	PO	Phosphorus monoxide	²Π	C_∞v
275	PS	phosphorus sulfide	²Σ	C_∞v
276	VO	Vanadium monoxide	⁴Σ^-
277	NSe	Nitrogen monoselenide	²Π	C_∞v
278	AsS	Arsenic monosulfide	²Π	C_∞v
279	PSe	Phosphorus monoselenide	²Π	C_∞v
280	AsSe	Arsenic monoselenide	²Π	C_∞v
281	O₂	Oxygen diatomic	³Σ_g	D_∞h
282	O₂^-	oxygen diatomic anion	²Π	D_∞h
283	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
284	SO	Sulfur monoxide	³Σ	C_∞v
285	SO	Sulfur monoxide	¹Σ	C_∞v
286	SO⁺	sulfur monoxide cation	²Π	C_∞v
287	S₂	Sulfur diatomic	³Σ_g	D_∞h
288	SeO	Selenium monoxide	³Σ	C_∞v
289	Se₂	Selenium diatomic	³Σ_g	D_∞h
290	BeOH	beryllium monohydroxide	²A^'	C_s
291	COH	Hydroxymethylidyne
292	HCO	Formyl radical	²A^'	C_s
293	HCO^-	formyl anion	¹A^'	C_s
294	HCO⁺	Formyl cation	¹Σ	C_∞v
295	HCS⁺	Thioformyl cation	¹Σ	C_∞v
296	HNO	Nitrosyl hydride	¹A^'	C_s
297	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
298	NOH	Hydroxyimidogen	³A^"	C_s
299	NOH⁺	O-protonated nitric oxide	²A^'	C_s
300	HNS^-	Sulfur imide anion	²A	C_s
301	HO₂	Hydroperoxy radical	²A^"	C_s
302	HO₂^-	Hydroperoxy anion	¹A^'	C_s
303	HO₂⁺	Hydroperoxy cation	³A^"	C_s
304	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
305	SOH	Sulfur Hydroxide
306	SOH⁺	Sulfur Monoxide, protonated
307	HS₂	Thiosulfeno radical	²A^"	C_s
308	H₂CO^-	formaldehyde anion	²A^'	C_s
309	H₂CO^-	formaldehyde anion
310	H₂CO⁺	formaldehyde cation	²B₂	C_2v
311	H₂CS^-	thioformaldehyde anion
312	H₂CS^-	thioformaldehyde anion
313	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
314	H₂NO	nitroxide	²B₁	C_2v
315	H₂NO	nitroxide	²A^'	C_s
316	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
317	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
318	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
319	CH₂OH	Hydroxymethyl radical	²A	C₁
320	CH₃O⁺	Methoxy cation	³A₁	C_3v
321	NH₂OH⁺	Hydroxylamine cation
322	CH₃OH	Methyl alcohol	¹A^'	C_s
323	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
324	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
325	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
326	CH₃SH⁺	Methanethiol cation	²A^"	C_s
327	NH₂OH₂⁺	protonated hydroxylamine
328	NH₃OH⁺	N-protonated hydroxylamine
329	NaF⁺	sodium fluoride cation	²Σ	C_∞v
330	LiF^-	lithium fluoride anion	²Σ	C_∞v
331	LiF⁺	lithium fluoride cation	²Π	C_∞v
332	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
333	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
334	ZnF	Zinc monofluoride	²Σ	C_∞v
335	GaF	Gallium monofluoride	¹Σ	C_∞v
336	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
337	GaCl	Gallium monochloride	¹Σ_G	C_∞v
338	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
339	CF	Fluoromethylidyne	²Π	C_∞v
340	SiF	silicon monofluoride	²Π	C_∞v
341	SiF^-	silicon monofluoride anion	³Σ	C_∞v
342	SiCl	Clorosilylidyne	²Π	C_∞v
343	CBr	Carbon monobromide	²Π	C_∞v
344	GeF	Germanium monofluoride	²Π	C_∞v
345	GeCl	Germanium monochloride	²Π	C_∞v
346	SiBr	Silicon monobromide	²Π	C_∞v
347	SiBr⁺	Silicon monobromide cation
348	NCl	nitrogen monochloride	³Σ	C_∞v
349	NCl^-	nitrogen monochloride anion	²Π	C_∞v
350	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
351	AsF	Arsenic monofluoride	³Σ	C_∞v
352	NBr	nitrogen monobromide	³Σ^-	C_∞v
353	AsCl	Arsenic monochloride	³Σ	C_∞v
354	PBr	Phosphorus monobromide
355	FO	Oxygen monofluoride	²Π	C_∞v
356	ClO	Monochlorine monoxide	²Π	C_∞v
357	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
358	SF	Monosulfur monofluoride	²Π	C_∞v
359	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
360	SCl	sulfur monochloride	²Π	C_∞v
361	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
362	BrO	Bromine monoxide	²Π	C_∞v
363	BrO⁺	Bromine monoxide cation
364	SeF	Selenium monofluoride	²Π	C_∞v
365	SBr	Sulfur monobromide radical
366	SBr⁺	Sulfur monobromide cation
367	SeCl	Selenium monochloride	²Π	C_∞v
368	SeBr	Selenium monobromide
369	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
370	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
371	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
372	ClF⁺	clorine monofluoride cation	²Π	C_∞v
373	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
374	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
375	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
376	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
377	HCF	Fluoromethylene	³A^"	C_s
378	HCCl	Chloromethylene	³A^"	C_s
379	CHBr	bromomethylene	³A^"	C_s
380	HOCl⁺	hypochlorous acid cation
381	HOBr⁺	Hypobromous acid cation	²A^"	C_s
382	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
383	CH₂Br	bromomethyl radical
384	CH₂F	fluoromethyl radical	²A	C_s
385	CH₂Cl	chloromethyl radical	²A^'	C_s
386	CH₂Cl	chloromethyl radical	²B₁	C_2v
387	CH₃F⁺	methyl fluoride cation
388	CH₃Cl⁺	Methyl chloride cation
389	CH₃Br	methyl bromide	¹A₁	C_3v
390	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
391	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
392	Li₃	Lithium trimer	²B₂	C_2v
393	C₃	carbon trimer	¹A₁	C_2v
394	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
395	C₃H₃^-	Propargyl anion	¹A^'	C_s
396	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
397	C₃H₅	Allyl radical	²A₂	C_2v
398	CH₃CHCH	1-propenyl radical	²A^'	C_s
399	C₃H₇	n-Propyl radical	²A^"	C₁
400	CH₃CHCH₃	Isopropyl radical	²A	C₂
401	LiCN	lithium cyanide	¹Σ	C*V LiCN
402	ZnCN	Zinc monocyanide	²Σ	C_∞v
403	ZnNC	Zinc isocyanide	²Σ	C_∞v
404	CNN	Diazocarbene
405	NCN	Cyanoimidogen	³Σ_g	D_∞h
406	N₃	azide radical	²Π_g	D_∞h
407	N₃⁺	azide cation	³Σ_g	D_∞h
408	N₃⁺	azide cation	³Σ	C_∞v
409	HCCN	cyanomethylene	³Σ	C_∞v
410	HCCN	cyanomethylene
411	HN₃	hydrogen azide	¹A^'	C_s
412	HN₃⁺	Hydrazoic acid cation
413	CH₃CN^-	acetonitrile anion	²E	C_3v
414	HCNCH₂⁺	2H-Azirine cation
415	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
416	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
417	LiO₂	Lithium dioxide
418	NaO₂	Sodium superoxide
419	CCO	Dicarbon monoxide	³Σ	C_∞v
420	NCO	isocyanato radical	²Π	C_∞v
421	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
422	N₂O^-	Nitrous oxide anion	²A^'	C_s
423	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
424	CO₂^-	Carbon dioxide anion	²A₁	C_2v
425	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
426	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
427	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
428	CS₂^-	Carbon disulfide anion	²A₁	C_2v
429	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
430	NO₂	Nitrogen dioxide	²A₁	C_2v
431	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
432	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
433	NSO	sulfinyl amidogen
434	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
435	SNO	Nitrogen oxide sulfide
436	O₃^-	Ozone anion	²B₁	C_2v
437	O₃⁺	Ozone cation	²A₁	C_2v
438	SO₂	Sulfur dioxide	¹A₁	C_2v
439	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
440	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
441	S₃⁺	Sulfur trimer cation	²B₂	C_2v
442	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
443	HCCO	ketenyl radical	²Π	C_∞v
444	HCCO	ketenyl radical	²A^"	C_s
445	HCOO	formate neutral radical	²A^'	C_s
446	HOCO	Hydrocarboxyl radical	¹A^'	cis
447	HOCO	Hydrocarboxyl radical	¹A^'	trans
448	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
449	HNO₂⁺	nitrous acid cation	²A^'	C_s
450	CH₂CO⁺	Ketene cation	²B₁	C_2v
451	CH₂CHO	Vinyloxy radical	²A^"	C_s
452	C₂H₄O⁺	ethylene oxide cation
453	CH₃CHO⁺	acetaldehyde cation
454	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
455	CH₃CH₂O	Ethoxy radical	²A^'	C_s
456	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
457	CH₃CH₂SH	ethanethiol	¹A^'	C_s
458	CH₃SCH₃⁺	dimethyl sulfide cation
459	FCO	Carbonyl fluoride	²A^'	C_s
460	ClCO	carbonyl monochloride	²A^'	C_s
461	BF₂	Boron difluoride radical	²A₁	C_2v
462	BrNO	Nitrosyl bromide	¹A^'	C_s
463	CF₂^-	Difluoromethylene anion	²B₁	C_2v
464	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
465	SiF₂	Silicon difluoride	¹A₁	C_2v
466	SiF₂	Silicon difluoride	³B₁	C_2v
467	CCl₂^-	dichloromethylene anion	²B₁	C_2v
468	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
469	FOO⁺	Fluorine dioxide cation
470	ClOO⁺	chloroperoxy cation	¹A^'	C_s
471	OClO	Chlorine dioxide	²B₁	D_∞h
472	OClO^-	Chlorine dioxide anion	¹A^'	C_s
473	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
474	ClSO	Sulfur chloride oxide	²A^"	C_s
475	BrOO	Bromine dioxide
476	OBrO	Bromine dioxide radical	²B₁	C_2v
477	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
478	PF₂	Phosphorus difluoride
479	SF₂^-	sulfur difluoride anion	²Π	D_∞h
480	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
481	BrOCl	Bromine hypochlorite	¹A^'	C_s
482	BrOBr	Bromine oxide	¹A₁	C_2v
483	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
484	HFCO⁺	formyl fluoride cation	²A^'	C_s
485	COHCl	Formyl chloride	¹A^'	C_s
486	COHBr	Formyl bromide	¹A^'	C_s
487	CHF₂	difluoromethyl radical	²A	C_s
488	CHFCl	Chlorofluoromethyl radical
489	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
490	C₄	Carbon tetramer	³Σ_g	D_∞h
491	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
492	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
493	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
494	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
495	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
496	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
497	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
498	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
499	C₂H₂O₂	Ethanedial	¹A_g	C_2h
500	CH₃COCH₂	Acetonyl radical	²A^"	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

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

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Be⁺

Beryllium atom cation

²S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium 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

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

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

SiH₂^-

silicon dihydride anion

²B₁

C_2v

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

GeH₂

germylene

¹A₁

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 anion

¹A₁

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 anion

³S

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

P^-

Phosphorus atom anion

³P

K_h

P⁺

Phosphorus atom cation

³P

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

PH₂^-

Phosphino anion

¹A₁

C_2v

PH₂⁺

Phosphino cation

¹A₁

C_2v

AsH₂

Arsenic dihydride

²A₁

C_2v

100

NH₃^-

Ammonia anion

²A₁

C_3v

101

NH₃⁺

ammonia cation

²A₂^"

D_3h

102

PH₃⁺

Phosphine cation

²A₁

C_3v

103

AsH₃⁺

Arsine cation

²A₁

C_3v

104

NH₄

Ammonium radical

105

PH₄

Phosphoranyl radical

106

Oxygen atom

³S

K_h

107

O^-

Oxygen atom anion

²P

K_h

108

O⁺

Oxygen atom cation

⁴S

K_h

109

Sulfur atom

³P

K_h

110

S^-

Sulfur atom anion

²P

K_h

111

S⁺

Sulfur atom cation

⁴S

K_h

112

Selenium atom

³P

K_h

113

Se^-

Selenium atom anion

²P

K_h

114

Se⁺

Selenium atom cation

⁴S

K_h

115

Hydroxyl radical

²Π

C_∞v

116

OH⁺

hydoxyl cation

³Σ

C_∞v

117

Mercapto radical

²Π

C_∞v

118

HS^-

mercapto anion

¹Σ

C_∞v

119

HS⁺

sulfur monohydride cation

³Σ

C_∞v

120

CrH

Chromium hydride

⁶Σ

C_∞v

121

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

122

HSe

Selenium monohydride

²Π

C_∞v

123

HSe⁺

selenium monohydride cation

³Σ

C_∞v

124

H₂O^-

water anion

²A₁

C_2v

125

H₂O^-

water anion

²A^'

C_s

126

H₂O⁺

water cation

²B₁

C_2v

127

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

128

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

129

H₂Se

Hydrogen selenide

¹A₁

C_2v

130

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

131

H₃S⁺

Sulfonium cation

¹A₁

C_3v

132

Fluorine atom

²P

K_h

133

F^-

Fluorine atom anion

¹S

K_h

134

F⁺

Fluorine atom cation

³S

K_h

135

F⁺

Fluorine atom cation

¹D

K_h

136

Chlorine atom

²P

K_h

137

Cl^-

Chlorine atom anion

¹S

K_h

138

Cl⁺

Chlorine atom cation

³P

K_h

139

Cl⁺

Chlorine atom cation

¹D

K_h

140

Bromine atom

²P

K_h

141

Br^-

Bromine atom anion

¹S

K_h

142

Br⁺

Bromine atom cation

³P

K_h

143

HF^-

hydrogen fluoride anion

²Σ

C_∞v

144

HF⁺

hydrogen fluoride cation

²Π

C_∞v

145

HCl^-

hydrogen chloride anion

²Σ

C_∞v

146

HCl⁺

hydrogen chloride cation

²Π

C_∞v

147

HBr

hydrogen bromide

¹Σ

C_∞v

148

HBr^-

hydrogen bromide anion

²Σ

C_∞v

149

HBr⁺

hydrogen bromide cation

²Π

C_∞v

150

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

151

Neon atom

152

Ne^-

Neon atom anion

²S

K_h

153

Ne⁺

Neon atom cation

²P

K_h

154

Ar^-

Argon atom anion

²S

K_h

155

Ar⁺

Argon atom cation

²P

K_h

156

Kr⁺

Krypton cation

²P

K_h

157

NeH

neon hydrogen

²Σ

C_∞v

158

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

159

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

160

LiBe

Lithium Beryllium

²Σ

C_∞v

161

LiMg

Lithium magnesium

²Σ

C_∞v

162

NaBe

Sodium Beryllium

²Σ

C_∞v

163

NaMg

Sodium Magnesium

²Σ

C_∞v

164

Be₂

Beryllium diatomic

³Π_g

D_∞h

165

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

166

LiB

Lithium boride

³Π

C_∞v

167

BeB

Beryllium monoboride

²Π

C_∞v

168

B₂

Boron diatomic

³Σ_g

D_∞h

169

B₂⁺

Boron diatomic cation

²Π

D_∞h

170

BAl

Boron Aluminum

³Σ

C_∞v

171

BGa

Boron Gallium

³Σ

C_∞v

172

AlGa

Aluminum Gallium

³Σ

C_∞v

173

Ga₂

Gallium diatomic

³P_iu

174

HBBH

Diborane(2)

³Σ_G

D_∞h

175

B₂H₆⁺

Diborane cation

176

LiC

Lithium Carbide

⁴Σ

C_∞v

177

BeC

Beryllium Carbide

³Σ^-

C_∞v

178

BeC

Beryllium Carbide

179

boron monocarbide

⁴Σ^-

C_∞v

180

BC^-

boron monocarbide anion

³Π_u

C_∞v

181

AlC

Aluminum carbide

⁴Σ

C_∞v

182

BSi

Boron silicide

⁴Σ

C_∞v

183

BSi

Boron silicide

²Σ

C_∞v

184

C₂

Carbon diatomic

³Σ_g^-

185

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

186

SiC

silicon monocarbide

³Σ

C_∞v

187

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

188

SiC⁺

silicon monocarbide cation

²Π

C_∞v

189

GeC

Germanium monocarbide

¹Σ

C_∞v

190

SiGe

Silicon Germanium

191

Ge₂

Germanium diatomic

³Σ_g

D_∞h

192

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

193

C₂H

Ethynyl radical

²Σ

C_∞v

194

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

195

C₂H₂⁺

acetylene cation

196

CCH₂

vinylidene

³B₂

C_2v

197

H₂CC^-

vinylidene anion

198

HCCH^-

acetylene anion

199

HCCH^-

acetylene anion

200

CH₃Li

methyl lithium

¹A₁

C_3v

201

C₂H₃

vinyl

²A^'

C_s

202

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

203

C₂H₄^-

Ethylene anion

²B_2g

D_2h

204

C₂H₄^-

Ethylene anion

²A_g

C_2h

205

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

206

C₂H₄⁺

Ethylene cation

²B₃

D₂

207

C₂H₅

Ethyl radical

²A^'

C_s

208

C₂H₆⁺

ethane cation

²B_g

C_2h

209

C₂H₆⁺

ethane cation

²A_g

C_i

210

LiN

Lithium Nitride

³Σ

C_∞v

211

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

212

LiP

Lithium monophosphide

213

BeN

Beryllium mononitride

⁴Σ

C_∞v

214

BeN

Beryllium mononitride

²Π

C_∞v

215

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

216

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

217

MgN

Magnesium Nitride

218

MgN

Magnesium Nitride

219

Boron monophosphide

³Π

C_∞v

220

AlP

Aluminum monophosphide

³Σ

C_∞v

221

AlP

Aluminum monophosphide

³Π

C_∞v

222

GaN

Gallium mononitride

³Π

C_∞v

223

GaP

Gallium monophosphide

³Σ

C_∞v

224

GaAs

Gallium arsenide

³Π

225

GaAs

Gallium arsenide

¹Σ

226

boron nitride

³Π

C_∞v

227

Cyano radical

²Σ

C_∞v

228

SiP

Silicon monophosphide

²Π

C_∞v

229

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

230

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

231

N₂

Nitrogen diatomic

232

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

233

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

234

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

235

HNC⁺

hydrogen isocyanide cation

236

HCP⁺

Phosphaethyne cation

237

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

238

CNH₂

Aminomethylidyne radical

²B₂

C_2v

239

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

240

HCNH

methyleneazane

²A^'

CS cis

241

HCNH

methyleneazane

²A^'

CS trans

242

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

243

CH₂NH⁺

Methanimine cation

244

CHNH₂⁺

Aminocarbene cation

245

N₂H₄⁺

hydrazine cation

²A_G

C_2h

246

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

247

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

248

LiO

lithium oxide

²Σ

C_∞v

249

LiO^-

lithium oxide anion

¹Σ

C_∞v

250

LiO^-

lithium oxide anion

³Σ

C_∞v

251

LiO⁺

lithium oxide cation

³Σ

C_∞v

252

LiS

Lithium monosulfide

²Π

C_∞v

253

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

254

NaO

sodium monoxide

²Σ

C_∞v

255

NaS

Sodium sulfide

²Π

C_∞v

256

LiSe

Lithium monoselenide

257

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

258

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

259

boron monoxide

²Σ

C_∞v

260

BO^-

boron monoxide anion

¹Σ

C_∞v

261

ScO

Scandium monoxide

²Σ

C_∞v

262

GaO

Gallium monoxide

²Σ

C_∞v

263

GaS

Gallium monosulfide

264

Carbon monoxide

³Π

C_∞v

265

CO^-

carbon monoxide anion

²Π

C_∞v

266

CO⁺

carbon monoxide cation

²Σ

C_∞v

267

TiO

Titanium monoxide

³Δ

C_∞v

268

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

269

SiSe⁺

Silicon Monoselenide cation

270

Nitric oxide

²Π

C_∞v

271

NO^-

nitric oxide anion

³Σ

C_∞v

272

Mononitrogen monosulfide

²Π

C_∞v

273

NS^-

nitrogen sulfide anion

³Σ

C_∞v

274

Phosphorus monoxide

²Π

C_∞v

275

phosphorus sulfide

²Σ

C_∞v

276

Vanadium monoxide

⁴Σ^-

277

NSe

Nitrogen monoselenide

²Π

C_∞v

278

AsS

Arsenic monosulfide

²Π

C_∞v

279

PSe

Phosphorus monoselenide

²Π

C_∞v

280

AsSe

Arsenic monoselenide

²Π

C_∞v

281

O₂

Oxygen diatomic

³Σ_g

D_∞h

282

O₂^-

oxygen diatomic anion

²Π

D_∞h

283

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

284

Sulfur monoxide

³Σ

C_∞v

285

Sulfur monoxide

¹Σ

C_∞v

286

SO⁺

sulfur monoxide cation

²Π

C_∞v

287

S₂

Sulfur diatomic

³Σ_g

D_∞h

288

SeO

Selenium monoxide

³Σ

C_∞v

289

Se₂

Selenium diatomic

³Σ_g

D_∞h

290

BeOH

beryllium monohydroxide

²A^'

C_s

291

COH

Hydroxymethylidyne

292

HCO

Formyl radical

²A^'

C_s

293

HCO^-

formyl anion

¹A^'

C_s

294

HCO⁺

Formyl cation

¹Σ

C_∞v

295

HCS⁺

Thioformyl cation

¹Σ

C_∞v

296

HNO

Nitrosyl hydride

¹A^'

C_s

297

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

298

NOH

Hydroxyimidogen

³A^"

C_s

299

NOH⁺

O-protonated nitric oxide

²A^'

C_s

300

HNS^-

Sulfur imide anion

²A

C_s

301

HO₂

Hydroperoxy radical

²A^"

C_s

302

HO₂^-

Hydroperoxy anion

¹A^'

C_s

303

HO₂⁺

Hydroperoxy cation

³A^"

C_s

304

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

305

SOH

Sulfur Hydroxide

306

SOH⁺

Sulfur Monoxide, protonated

307

HS₂

Thiosulfeno radical

²A^"

C_s

308

H₂CO^-

formaldehyde anion

²A^'

C_s

309

H₂CO^-

formaldehyde anion

310

H₂CO⁺

formaldehyde cation

²B₂

C_2v

311

H₂CS^-

thioformaldehyde anion

312

H₂CS^-

thioformaldehyde anion

313

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

314

H₂NO

nitroxide

²B₁

C_2v

315

H₂NO

nitroxide

²A^'

C_s

316

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

317

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

318

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

319

CH₂OH

Hydroxymethyl radical

²A

C₁

320

CH₃O⁺

Methoxy cation

³A₁

C_3v

321

NH₂OH⁺

Hydroxylamine cation

322

CH₃OH

Methyl alcohol

¹A^'

C_s

323

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

324

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

325

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

326

CH₃SH⁺

Methanethiol cation

²A^"

C_s

327

NH₂OH₂⁺

protonated hydroxylamine

328

NH₃OH⁺

N-protonated hydroxylamine

329

NaF⁺

sodium fluoride cation

²Σ

C_∞v

330

LiF^-

lithium fluoride anion

²Σ

C_∞v

331

LiF⁺

lithium fluoride cation

²Π

C_∞v

332

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

333

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

334

ZnF

Zinc monofluoride

²Σ

C_∞v

335

GaF

Gallium monofluoride

¹Σ

C_∞v

336

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

337

GaCl

Gallium monochloride

¹Σ_G

C_∞v

338

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

339

Fluoromethylidyne

²Π

C_∞v

340

SiF

silicon monofluoride

²Π

C_∞v

341

SiF^-

silicon monofluoride anion

³Σ

C_∞v

342

SiCl

Clorosilylidyne

²Π

C_∞v

343

CBr

Carbon monobromide

²Π

C_∞v

344

GeF

Germanium monofluoride

²Π

C_∞v

345

GeCl

Germanium monochloride

²Π

C_∞v

346

SiBr

Silicon monobromide

²Π

C_∞v

347

SiBr⁺

Silicon monobromide cation

348

NCl

nitrogen monochloride

³Σ

C_∞v

349

NCl^-

nitrogen monochloride anion

²Π

C_∞v

350

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

351

AsF

Arsenic monofluoride

³Σ

C_∞v

352

NBr

nitrogen monobromide

³Σ^-

C_∞v

353

AsCl

Arsenic monochloride

³Σ

C_∞v

354

PBr

Phosphorus monobromide

355

Oxygen monofluoride

²Π

C_∞v

356

ClO

Monochlorine monoxide

²Π

C_∞v

357

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

358

Monosulfur monofluoride

²Π

C_∞v

359

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

360

SCl

sulfur monochloride

²Π

C_∞v

361

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

362

BrO

Bromine monoxide

²Π

C_∞v

363

BrO⁺

Bromine monoxide cation

364

SeF

Selenium monofluoride

²Π

C_∞v

365

SBr

Sulfur monobromide radical

366

SBr⁺

Sulfur monobromide cation

367

SeCl

Selenium monochloride

²Π

C_∞v

368

SeBr

Selenium monobromide

369

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

370

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

371

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

372

ClF⁺

clorine monofluoride cation

²Π

C_∞v

373

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

374

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

375

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

376

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

377

HCF

Fluoromethylene

³A^"

C_s

378

HCCl

Chloromethylene

³A^"

C_s

379

CHBr

bromomethylene

³A^"

C_s

380

HOCl⁺

hypochlorous acid cation

381

HOBr⁺

Hypobromous acid cation

²A^"

C_s

382

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

383

CH₂Br

bromomethyl radical

384

CH₂F

fluoromethyl radical

²A

C_s

385

CH₂Cl

chloromethyl radical

²A^'

C_s

386

CH₂Cl

chloromethyl radical

²B₁

C_2v

387

CH₃F⁺

methyl fluoride cation

388

CH₃Cl⁺

Methyl chloride cation

389

CH₃Br

methyl bromide

¹A₁

C_3v

390

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

391

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

392

Li₃

Lithium trimer

²B₂

C_2v

393

C₃

carbon trimer

¹A₁

C_2v

394

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

395

C₃H₃^-

Propargyl anion

¹A^'

C_s

396

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

397

C₃H₅

Allyl radical

²A₂

C_2v

398

CH₃CHCH

1-propenyl radical

²A^'

C_s

399

C₃H₇

n-Propyl radical

²A^"

C₁

400

CH₃CHCH₃

Isopropyl radical

²A

C₂

401

LiCN

lithium cyanide

¹Σ

C*V LiCN

402

ZnCN

Zinc monocyanide

²Σ

C_∞v

403

ZnNC

Zinc isocyanide

²Σ

C_∞v

404

CNN

Diazocarbene

405

NCN

Cyanoimidogen

³Σ_g

D_∞h

406

N₃

azide radical

²Π_g

D_∞h

407

N₃⁺

azide cation

³Σ_g

D_∞h

408

N₃⁺

azide cation

³Σ

C_∞v

409

HCCN

cyanomethylene

³Σ

C_∞v

410

HCCN

cyanomethylene

411

HN₃

hydrogen azide

¹A^'

C_s

412

HN₃⁺

Hydrazoic acid cation

413

CH₃CN^-

acetonitrile anion

²E

C_3v

414

HCNCH₂⁺

2H-Azirine cation

415

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

416

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

417

LiO₂

Lithium dioxide

418

NaO₂

Sodium superoxide

419

CCO

Dicarbon monoxide

³Σ

C_∞v

420

NCO

isocyanato radical

²Π

C_∞v

421

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

422

N₂O^-

Nitrous oxide anion

²A^'

C_s

423

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

424

CO₂^-

Carbon dioxide anion

²A₁

C_2v

425

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

426

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

427

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

428

CS₂^-

Carbon disulfide anion

²A₁

C_2v

429

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

430

NO₂

Nitrogen dioxide

²A₁

C_2v

431

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

432

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

433

NSO

sulfinyl amidogen

434

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

435

SNO

Nitrogen oxide sulfide

436

O₃^-

Ozone anion

²B₁

C_2v

437

O₃⁺

Ozone cation

²A₁

C_2v

438

SO₂

Sulfur dioxide

¹A₁

C_2v

439

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

440

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

441

S₃⁺

Sulfur trimer cation

²B₂

C_2v

442

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

443

HCCO

ketenyl radical

²Π

C_∞v

444

HCCO

ketenyl radical

²A^"

C_s

445

HCOO

formate neutral radical

²A^'

C_s

446

HOCO

Hydrocarboxyl radical

¹A^'

cis

447

HOCO

Hydrocarboxyl radical

¹A^'

trans

448

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

449

HNO₂⁺

nitrous acid cation

²A^'

C_s

450

CH₂CO⁺

Ketene cation

²B₁

C_2v

451

CH₂CHO

Vinyloxy radical

²A^"

C_s

452

C₂H₄O⁺

ethylene oxide cation

453

CH₃CHO⁺

acetaldehyde cation

454

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

455

CH₃CH₂O

Ethoxy radical

²A^'

C_s

456

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

457

CH₃CH₂SH

ethanethiol

¹A^'

C_s

458

CH₃SCH₃⁺

dimethyl sulfide cation

459

FCO

Carbonyl fluoride

²A^'

C_s

460

ClCO

carbonyl monochloride

²A^'

C_s

461

BF₂

Boron difluoride radical

²A₁

C_2v

462

BrNO

Nitrosyl bromide

¹A^'

C_s

463

CF₂^-

Difluoromethylene anion

²B₁

C_2v

464

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

465

SiF₂

Silicon difluoride

¹A₁

C_2v

466

SiF₂

Silicon difluoride

³B₁

C_2v

467

CCl₂^-

dichloromethylene anion

²B₁

C_2v

468

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

469

FOO⁺

Fluorine dioxide cation

470

ClOO⁺

chloroperoxy cation

¹A^'

C_s

471

OClO

Chlorine dioxide

²B₁

D_∞h

472

OClO^-

Chlorine dioxide anion

¹A^'

C_s

473

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

474

ClSO

Sulfur chloride oxide

²A^"

C_s

475

BrOO

Bromine dioxide

476

OBrO

Bromine dioxide radical

²B₁

C_2v

477

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

478

PF₂

Phosphorus difluoride

479

SF₂^-

sulfur difluoride anion

²Π

D_∞h

480

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

481

BrOCl

Bromine hypochlorite

¹A^'

C_s

482

BrOBr

Bromine oxide

¹A₁

C_2v

483

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

484

HFCO⁺

formyl fluoride cation

²A^'

C_s

485

COHCl

Formyl chloride

¹A^'

C_s

486

COHBr

Formyl bromide

¹A^'

C_s

487

CHF₂

difluoromethyl radical

²A

C_s

488

CHFCl

Chlorofluoromethyl radical

489

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

490

C₄

Carbon tetramer

³Σ_g

D_∞h

491

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

492

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

493

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

494

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

495

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

496

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

497

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

498

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

499

C₂H₂O₂

Ethanedial

¹A_g

C_2h

500

CH₃COCH₂

Acetonyl radical

²A^"

C_s

501

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

502

BrONO

Bromine nitrite

¹A^'

CS trans

503

CF₂O⁺

Carbonic difluoride cation

504

COFCl

Carbonic chloride fluoride

¹A^'

C_s

505

COBr₂

Carbonic dibromide

¹A₁

C_2v

506

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

507

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

508

BF₃⁺

boron trifluoride cation

509

BCl₃⁺

Boron Trichloride cation

510

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

511

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

512

CF₂Cl

difluorochloromethyl radical

513

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

514

CFCl₂

dichlorofluoromethyl radical

515

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

516

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

517

NF₃

Nitrogen trifluoride

¹A₁

C_3v

518

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

519

NF₃^-

Nitrogen trifluoride anion

²A

C_s

520

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

521

SF₃

Sulfur trifluoride

²A^'

C_s

522

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

523

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

524

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

525

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

526

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

527

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

528

SF₅

Sulfur pentafluoride

²A₁

C_4v

529

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

530

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

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	Na⁺	Sodium atom cation	na+
14	K	Potassium atom	k
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	KH	Potassium hydride	kh
25	KH⁺	Potassium hydrogen cation	kh+
26	CuH	Copper monohydride	cuh
27	Be	Beryllium atom	be
28	Be^-	Beryllium atom anion	be-
29	Mg	Magnesium atom	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	cah
41	CaH⁺	Calcium monohydride cation	cah+
42	ZnH	Zinc monohydride	znh
43	ZnH⁺	Zinc, protonated	znh+
44	BeH₂	beryllium dihydride	beh2
45	MgH₂	magnesium dihydride	mgh2
46	CaH₂	Calcium Hydride	cah2
47	ZnH₂	Zinc hydride	znh2
48	B^-	Boron atom anion	b-
49	BH	Boron monohydride	bh
50	BH^-	boron monohydride anion	bh-
51	BH⁺	boron monohydride cation	bh+
52	AlH	aluminum monohydride	alh
53	AlH^-	aluminum monohydride anion	alh-
54	AlH⁺	aluminum monohydride cation	alh+
55	ScH	Scandium monohydride	sch
56	ScH⁺	Scandium monohydride cation	sch+
57	GaH	Gallium monohydride	gah
58	BH₂	boron dihydride	bh2
59	BH₂⁺	Boron dihydride cation	bh2+
60	AlH₂	aluminum dihydride	alh2
61	BH₃	boron trihydride	bh3
62	BH₃^-	boron trihydride anion	bh3-
63	AlH₃	aluminum trihydride	alh3
64	ScH₃	Scandium trihydride	sch3
65	GaH₃	Gallium trihydride	gah3
66	AlH₄^-	Aluminum tetrahydride anion	alh4-
67	C^-	Carbon atom anion	c-
68	Ti	Titanium atom	ti
69	Ti^-	Titanium atom anion	ti-
70	Ti⁺	Titanium atom cation	ti+
71	Sn	Tin atom	sn
72	Sn⁺	Tin cation	sn+
73	CH^-	methylidyne anion	ch-
74	CH⁺	Methylidyne cation	ch+
75	SiH⁺	silicon monohydride cation	sih+
76	GeH⁺	Germaniun monohyrdide cation	geh+
77	CD₄	methane-d4	cd4
78	CH₂D₂	methane-d2	ch2d2
79	CH₃D	methane-d	ch3d
80	CH₄	Methane	ch4
81	CH₄^-	Methane anion	ch4-
82	CH₄⁺	Methane cation	ch4+
83	CHD₃	methane-d3	chd3
84	SiH₂D₂	silane-d2	sih2d2
85	SiH₄	Silane	sih4
86	GeH₄	Germane	geh4
87	SnH₄	Stannane	snh4
88	SiH₅⁺	Silane, protonated	sih5+
89	Sb	Antimony atom	sb
90	NH	Imidogen	nh
91	NH^-	Imidogen anion	nh-
92	NH⁺	imidogen cation	nh+
93	PH^-	phosphorus monohydride anion	ph-
94	PH⁺	phosphorus monohydride cation	ph+
95	SbH	Antimony monohydride	sbh
96	ND₂	Amidogen-d2	nd2
97	NH₂^-	amino anion	nh2-
98	PH₂	Phosphino radical	ph2
99	AsH₂⁺	Arsenic dihydride cation	ash2+
100	ND₃	Ammonia-d3	nd3
101	NH₃	Ammonia	nh3
102	PH₃	Phosphine	ph3
103	AsH₃	Arsine	ash3
104	SbH₃	Stibine	sbh3
105	AsH₄⁺	Arsonium	ash4+
106	NH₄⁺	ammonium cation	nh4+
107	PH₄⁺	phosphonium cation	ph4+
108	Cr	Chromium atom	cr
109	Te	Tellurium atom	te
110	Te⁺	Tellurium atom cation	te+
111	DO	Hydroxyl-d	od
112	OH^-	hydroxide anion	oh-
113	DS	Mercapto-d	ds
114	HSe^-	selenium monohydride anion	hse-
115	TeH	Telluryl radical	teh
116	D₂O	Deuterium oxide	d2o
117	H₂O	Water	h2o
118	HDO	Water-d1	hdo
119	D₂S	Hydrogen sulfide-d2	d2s
120	H₂S	Hydrogen sulfide	h2s
121	H₂Te	Hydrogen Telluride	h2te
122	H₃O⁺	hydronium cation	h3o+
123	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
124	Mn	Manganese atom	mn
125	I	Iodine atom	iodine
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	DF	Hydrofluoric acid-d	df
129	HF	Hydrogen fluoride	hf
130	DCl	Hydrochloric acid-d	dcl
131	HCl	Hydrogen chloride	hcl
132	HI	Hydrogen iodide	hi
133	HI⁺	Hydrogen iodide cation	hi+
134	H₂F⁺	dihydrogen fluoride cation	h2f+
135	H₂Br⁺	protonated hydrogen bromide	h2br+
136	H₂I⁺	Iodonium	h2i+
137	Ne	Neon atom	ne
138	Ar	Argon atom	ar
139	Fe	Iron atom	fe
140	Kr	Krypton atom	kr
141	Xe	Xenon atom	xe
142	HeLi⁺	Helium Lithium cation	heli+
143	NeH⁺	neon hydrogen cation	neh+
144	ArH⁺	Argon hydride cation	arh+
145	KrH⁺	Protonated Krypton	krh+
146	XeH⁺	Xenon, protonated	xeh+
147	H₂Ar	H2 Ar dimer	h2ar
148	Co	Cobalt atom	cobalt
149	Ni	Nickel atom	ni
150	Li₂	Lithium diatomic	li2
151	Li₂^-	lithium diatomic anion	li2-
152	NaLi	lithium sodium	lina
153	NaLi^-	lithium sodium anion	lina-
154	NaLi⁺	lithium sodium cation	lina+
155	LiK	Lithium Potassium	lik
156	Na₂	Sodium diatomic	na2
157	NaK	Sodium Potassium	nak
158	NaK⁺	Sodium Potassium diatomic cation	nak+
159	K₂	Potassium diatomic	k2
160	Cu₂	Copper diatomic	cu2
161	Be₂	Beryllium diatomic	be2
162	Be₂⁺	Beryllium diatomic cation	be2+
163	BeMg	Beryllium Magnesium	bemg
164	Mg₂	Magnesium diatomic	mg2
165	Mg₂^-	magnesium diatomic anion	mg2-
166	Mg₂⁺	magnesium diatomic cation	mg2+
167	Ca₂	Calcium diatomic	ca2
168	LiAl	Lithium Aluminum	lial
169	NaAl	Sodium aluminum	naal
170	B₂^-	Boron diatomic anion	b2-
171	Al₂	Aluminum diatomic	al2
172	Al₂^-	aluminum diatomic anion	al2-
173	Al₂⁺	aluminum diatomic cation	al2+
174	LiBH₄	Lithium borohydride	libh4
175	B₂H₄	Diborane(4) D2d	b2h4
176	HBHHBH	Diborane(4) C2V	hbhhbh
177	B₂H₆	Diborane	b2h6
178	Al₂H₆	dialane	al2h6
179	Ga₂H₆	digallane	ga2h6
180	CaC	Calcium monocarbide	cac
181	BC⁺	boron monocarbide cation	bc+
182	C₂	Carbon diatomic	c2
183	C₂^-	carbon diatomic anion	c2-
184	Si₂	Silicon diatomic	si2
185	Si₂^-	silcon diatomic anion	si2-
186	Si₂⁺	silcon diatomic cation	si2+
187	C₂H^-	Ethynyl anion	c2h-
188	C₂H⁺	Ethynyl cation	c2h+
189	ZnCH₂	Zinc methylene	znch2
190	C₂H₂	Acetylene	c2h2
191	CCH₂	vinylidene	vinylidene
192	Si₂H₂	disilyne	si2h2
193	CuCH₃	monomethyl copper	cuch3
194	ZnCH₃	Zinc monomethyl	znch3
195	CH₂BH	methyleneborane	ch2bh
196	C₂H₃^-	vinyl anion	c2h3-
197	C₂H₄	Ethylene	c2h4
198	CH₃CH	methylmethylene	ch3ch
199	CH₂SiH₂	silaethylene	ch2sih2
200	Si₂H₄	Disilene	si2h4
201	CH₃BH₂	methylborane	ch3bh2
202	C₂H₅^-	Ethyl anion	c2h5-
203	C₂H₅⁺	Ethyl cation	c2h5+
204	C₂H₆	Ethane	c2h6
205	CH₃SiH₃	methyl silane	ch3sih3
206	Si₂H₆	disilane	si2h6
207	GeH₃CH₃	methyl germane	geh3ch3
208	C₂H₇⁺	Ethane, protonated	c2h7+
209	BeN⁺	Beryllium mononitride cation	ben+
210	BN^-	boron nitride anion	bn-
211	AlN^-	aluminum mononitride anion	aln-
212	AlN⁺	aluminum mononitride cation	aln+
213	BN⁺	boron nitride cation	bn+
214	AlN	Aluminum nitride	aln
215	CN^-	cyanide anion	cn-
216	CN⁺	Cyano cation	cn+
217	CP	Carbon monophosphide	cp
218	CP^-	carbon monophosphide anion	cp-
219	CP⁺	carbon monophosphide cation	cp+
220	SiN	Silicon nitride	sin
221	SiN^-	silicon mononitride anion	sin-
222	SiN⁺	silicon mononitride cation	sin+
223	TiN	Titanium mononitride	tin
224	N₂	Nitrogen diatomic	n2
225	PN	Phosphorus mononitride	pn
226	PN^-	phosphorus nitride anion	pn-
227	PN⁺	phosphorus nitride cation	pn+
228	P₂	Phosphorus diatomic	p2
229	P₂^-	phosphorus diatomic anion	p2-
230	P₂⁺	phosphorus diatomic cation	p2+
231	AsN	Arsenic mononitride	asn
232	AsP	Arsenic monophosphide	asp
233	SbN	Antimony nitride	sbn
234	As₂	Arsenic diatomic	as2
235	HNB	hydrogen nitrogen boron	hnb
236	HNC	hydrogen isocyanide	hnc
237	HCN	Hydrogen cyanide	hcn
238	HCN^-	Hydrogen cyanide anion	hcn-
239	HCP	Phosphaethyne	hcp
240	NNH	Dinitrogen monohydride	nnh
241	NNH⁺	Dinitrogen monohydride cation	nnh+
242	HPO	Hydrogen phosphorus oxide	hpo
243	LiNH₂	lithium amide	linh2
244	HBNH	Boranimine	hbnh
245	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
246	H₂CN⁺	hydrocyanonium cation	h2cn+
247	HCNH⁺	N-protonated HCN	hcnh+
248	H₂NN	Isodiazene	h2nn
249	N₂H₂	(E)-diazene	n2h2
250	N₂H₂	(Z)-Diazene	n2h2z
251	CH₂NH	Methanimine	ch3n
252	CHNH₂	aminomethylene	chnh2
253	CH₂PH	Phosphaethene	ch3p
254	BH₂NH₂	Boranamine	bh2nh2
255	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
256	N₂H₄	Hydrazine	n2h4
257	P₂H₄	Diphosphine	p2h4
258	CH₃NH₂	methyl amine	ch3nh2
259	CH₃PH₂	Methyl phosphine	ch3ph2
260	SiH₃NH₂	Silane, amino	sih3nh2
261	N₂H₅⁺	protonated hydrazine	n2h5+
262	BH₃PH₃	borane phosphine	bh3ph3
263	BH₃NH₃	borane ammonia	bh3nh3
264	CH₃NH₃⁺	protonated methylamine	ch3nh3+
265	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
266	NH₃NH₃	Ammonia Dimer	nh3nh3
267	N₂H₇⁺	ammonia ammonium dimer	n2h7+
268	NaO^-	sodium oxide anion	nao-
269	NaO⁺	sodium oxide cation	nao+
270	KO	Potassium monoxide	ko
271	KO⁺	Potassium monoxide cation	ko+
272	CuO	Copper Monoxide	cuo
273	BeO	beryllium oxide	beo
274	BeS	beryllium sulfide	bes
275	MgO	magnesium oxide	mgo
276	MgO^-	magnesium oxide anion	mgo-
277	MgO⁺	magnesium oxide cation	mgo+
278	CaO	Calcium monoxide	cao
279	MgS	magnesium sulfide	mgs
280	MgS^-	magnesium sulfide anion	mgs-
281	MgS⁺	magnesium sulfide cation	mgs+
282	CaS	Calcium sulfide	cas
283	ZnO	zinc monoxide	zno
284	ZnS	Zinc sulfide	zns
285	BeS^-	Beryllium monosulfide anion	bes-
286	BeS⁺	Beryllium monosulfide cation	bes+
287	AlO	Aluminum monoxide	alo
288	AlO^-	Aluminum monoxide anion	alo-
289	AlO⁺	aluminum monoxide cation	alo+
290	BS	boron sulfide	bs
291	BS^-	boron monosulfide anion	bs-
292	BS⁺	boron monosulfide cation	bs+
293	AlS	Aluminum sulfide	als
294	AlS^-	aluminum monosulfide anion	als-
295	AlS⁺	aluminum monosulfide cation	als+
296	BO⁺	boron monoxide cation	bo+
297	CO	Carbon monoxide	co
298	CS	carbon monosulfide	cs
299	CS^-	carbon monosulfide anion	cs-
300	CS⁺	carbon monosulfide cation	cs+
301	SiO	Silicon monoxide	sio
302	SiO^-	silicon monoxide anion	sio-
303	SiO⁺	silicon monoxide cation	sio+
304	SiS	silicon monosulfide	sis
305	SiS^-	silicon monosulfide anion	sis-
306	SiS⁺	silicon monosulfide cation	sis+
307	CSe	Carbon monoselenide	cse
308	CSe^-	Carbon monoselenide anion	cse-
309	CSe⁺	Carbon monoselenide cation	cse+
310	GeO	Germanium monoxide	geo
311	GeS	Germanium monosulfide	ges
312	SiSe	Silicon Monoselenide	sise
313	GeSe	Germanium monoselenide	gese
314	NO⁺	nitric oxide cation	no+
315	NS⁺	nitrogen sulfide cation	ns+
316	PO^-	phosphorus monoxide anion	po-
317	PO⁺	phosphorus monoxide cation	po+
318	PS^-	phosphorus monosulfide anion	ps-
319	PS⁺	phosphorus monosulfide cation	ps+
320	AsO	Arsenic monoxide	aso
321	O₂^--	dioxygen dianion	o2--
322	SO^-	sulfur monoxide anion	so-
323	S₂^-	sulfur diatomic anion	s2-
324	S₂⁺	sulfur diatomic cation	s2+
325	SeO^-	selenium monoxide anion	seo-
326	SeO⁺	selenium monoxide cation	seo+
327	SeS	Selenium monosulfide	ses
328	SeS^-	selenium monosulfide anion	ses-
329	SeS⁺	selenium monosulfide cation	ses+
330	TeO	Tellurium monoxide	teo
331	Se₂^-	selenium diatomic anion	se2-
332	Se₂⁺	selenium diatomic cation	se2+
333	Te₂	Tellurium diatomic	te2
334	LiOH	lithium hydroxide	lioh
335	NaOH	sodium hydroxide	naoh
336	KOH	Potassium hydroxide	koh
337	MgOH	magnesium hydroxide	mgoh
338	CaOH	Calcium monohydroxide	caoh
339	HBO	Boron hydride oxide	hbo
340	HBS	hydrogen boron sulfide	hbs
341	COH⁺	Carbon Monoxide, protonated	coh+
342	HCS	Thioformyl radical	hcs
343	HCS^-	Thioformyl anion	hcs-
344	HNO^-	Nitrosyl hydride anion	hno-
345	HNS	Sulfur imide	hns
346	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
347	H₂CO	Formaldehyde	h2co
348	HOCH	hydroxycarbene	hoch
349	H₂CS	Thioformaldehyde	h2cs
350	H₂CSe	Selenoformaldehyde	h2cse
351	H₂O₂	Hydrogen peroxide	h2o2
352	H₂OO	water oxide	h2oo
353	HOSH	hydrogen thioperoxide	hosh
354	H₂S₂	Disulfane	h2s2
355	H₂Se₂	hydrogen diselenide	h2se2
356	CH₂OH⁺	hydroxymethyl cation	ch2oh+
357	CH₃O	Methoxy radical	ch3o
358	CH₃O^-	methoxy anion	ch3o-
359	CH₃S	thiomethoxy	ch3s
360	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
361	NH₂OH	hydroxylamine	nh2oh
362	NH₃O	Ammonia Oxide	nh3o
363	H₂POH	Phosphinous acid	h2poh
364	H₃PO	Phosphine oxide	h3po
365	NH₂SH	Thiohydroxylamine	nh2sh
366	NH₃S	sulfidoazane	nh3s
367	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
368	CH₃SH	Methanethiol	ch3sh
369	SiH₃OH	silanol	sih3oh
370	CH₃SeH	Methane selenol	ch3seh
371	H₂OH₂O	water dimer	h2oh2o
372	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
373	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
374	H₂ONH₃	Water Ammonia Dimer	h2onh3
375	H₅O₂⁺	Dihydroxonium ion	h5o2+
376	LiF	lithium fluoride	lif
377	LiCl	lithium chloride	licl
378	LiCl^-	lithium chloride anion	licl-
379	LiCl⁺	lithium chloride cation	licl+
380	NaF	sodium fluoride	naf
381	NaF^-	sodium fluoride anion	naf-
382	KF	Potassium Fluoride	kf
383	NaCl	Sodium Chloride	nacl
384	NaCl^-	sodium chloride anion	nacl-
385	NaCl⁺	sodium chloride cation	nacl+
386	KCl	Potassium Chloride	kcl
387	CuF	Copper monofluoride	cuf
388	LiBr	Lithium Bromide	libr
389	LiBr^-	lithium bromide anion	libr-
390	LiBr⁺	lithium bromide cation	libr+
391	CuCl	Copper monochloride	cucl
392	NaBr	Sodium Bromide	nabr
393	NaBr^-	sodium bromide anion	nabr-
394	NaBr⁺	sodium bromide cation	nabr+
395	KBr	Potassium Bromide	kbr
396	LiI	Lithium Iodide	lii
397	NaI	Sodium Iodide	nai
398	KI	Potassium Iodide	ki
399	BeF	Beryllium monofluoride	bef
400	BeCl	beryllium monochloride	becl
401	MgF	Magnesium monofluoride	mgf
402	MgF^-	magnesium fluoride anion	mgf-
403	MgF⁺	magnesium fluoride cation	mgf+
404	CaF	Calcium monofluoride	caf
405	MgCl	magnesium monochloride	mgcl
406	MgCl^-	magnesium monochloride anion	mgcl-
407	MgCl⁺	magnesium monochloride cation	mgcl+
408	CaCl	calcium monochloride	cacl
409	TiCl	Titanium Monochloride	ticl
410	ZnF^-	Zinc monofluoride anion	znf-
411	ZnF⁺	Zinc monofluoride cation	znf+
412	ZnCl	Zinc monochloride	zncl
413	CaBr	Calcium monobromide	cabr
414	BeCl^-	beryllium monochloride anion	becl-
415	BeCl⁺	beryllium monochloride cation	becl+
416	BF	Boron monofluoride	bf
417	BF^-	Boron monofluoride anion	bf-
418	BF⁺	Boron monofluoride cation	bf+
419	AlF	Aluminum monofluoride	alf
420	AlF^-	Aluminum monofluoride anion	alf-
421	AlF⁺	Aluminum monofluoride cation	alf+
422	BCl	boron monochloride	bcl
423	BCl^-	boron monochloride anion	bcl-
424	BCl⁺	boron monochloride cation	bcl+
425	AlCl	Aluminum monochloride	alcl
426	AlCl^-	aluminum monochloride anion	alcl-
427	AlCl⁺	aluminum monochloride cation	alcl+
428	ScF	Scandium monofluoride	scf
429	BBr	Boron monobromide	bbr
430	AlBr	Aluminum monobromide	albr
431	AlI	Aluminum monoiodide	ali
432	GaBr	Gallium monobromide	gabr
433	CF^-	carbon monofluoride anion	cf-
434	CF⁺	carbon monofluoride cation	cf+
435	CCl	carbon monochloride	ccl
436	CCl^-	carbon monochloride anion	ccl-
437	CCl⁺	carbon monochloride cation	ccl+
438	SiF⁺	silicon monofluoride cation	sif+
439	SiCl^-	silicon monochloride anion	sicl-
440	SiCl⁺	silicon monochloride cation	sicl+
441	GeF⁺	Germanium monofluoride cation	gef+
442	GeCl⁺	Germanium monochloride cation	gecl+
443	NF	nitrogen fluoride	nf
444	NF^-	nitrogen monofluorine anion	nf-
445	NF⁺	nitrogen monofluoirde cation	nf+
446	PF	phosphorus monofluoride	pf
447	PF^-	phosphorus monofluoride anion	pf-
448	PF⁺	phosphorus monofluoride cation	pf+
449	PCl	phosphorus chloride	pcl
450	PCl^-	phosphorus monochloride anion	pcl-
451	PCl⁺	phosphorus monochloride cation	pcl+
452	SbF	Antimony monofluoride	sbf
453	SbCl	Antimony monochloride	sbcl
454	FO^-	flourine oxide anion	fo-
455	FO⁺	fluorine monoxide cation	fo+
456	ClO^-	chlorine monoxide anion	clo-
457	SF^-	sulfur monofluoride anion	sf-
458	SCl^-	sulfur monochloride anion	scl-
459	BrO^-	Bromine monoxide anion	bro-
460	IO	Iodine monoxide	io
461	BrCl	Bromine monochloride	brcl
462	F₂	Fluorine diatomic	f2
463	ClF^-	clorine monofluoride anion	clf-
464	Cl₂	Chlorine diatomic	cl2
465	BrF	Bromine monofluoride	brf
466	BrF^-	bromine fluoride anion	brf-
467	BrF⁺	bromine fluoride cation	brf+
468	BrCl^-	bromine chloride anion	brcl-
469	BrCl⁺	bromine chloride cation	brcl+
470	IF	Iodine monofluoride	if
471	Br₂	Bromine diatomic	br2
472	ICl	Iodine monochloride	icl
473	IBr	Iodine monobromide	ibr
474	I₂	Iodine diatomic	i2
475	I₂⁺	Iodine diatomic cation	i2+
476	HCF	Fluoromethylene	hcf
477	HCCl	Chloromethylene	hccl
478	HSiF	fluorosilylene	hsif
479	HSiCl	Chlorosilylene	hsicl
480	HSiBr	monobromosilylene	hsibr
481	CHBr	bromomethylene	chbr
482	HOF	Hypofluorous acid	hfo
483	DOCl	Hypochlorous acid-d	docl
484	HOCl	hypochlorous acid	hocl
485	HOBr	Hypobromous acid	hobr
486	HOI	Hypoiodous acid	hoi
487	F₂H⁺	Fluorine, protonated	f2h+
488	FHF	Hydrogen difluoride	fhf
489	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
490	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
491	Cl₂H⁺	Chlorine, protonated	cl2h+
492	CH₂F⁺	fluoromethyl cation	ch2f+
493	CH₂Cl⁺	chloromethyl cation	ch2cl+
494	NH₂F	monofluoroamine	nh2f
495	NH₂Cl	chloramine	nh2cl
496	H₂F₂	Hydrogen fluoride dimer	h2f2
497	CD₃F	methylfluoride-d3	cd3f
498	CH₃F	Methyl fluoride	ch3f
499	CD₃Cl	methyl chloride d3	cd3cl
500	CH₃Cl	Methyl chloride	ch3cl

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-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Magnesium atom

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

cah

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

ScH⁺

Scandium monohydride cation

sch+

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

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+

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

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

AsH₂⁺

Arsenic dihydride cation

ash2+

100

ND₃

Ammonia-d3

nd3

101

NH₃

Ammonia

nh3

102

PH₃

Phosphine

ph3

103

AsH₃

Arsine

ash3

104

SbH₃

Stibine

sbh3

105

AsH₄⁺

Arsonium

ash4+

106

NH₄⁺

ammonium cation

nh4+

107

PH₄⁺

phosphonium cation

ph4+

108

Chromium atom

109

Tellurium atom

110

Te⁺

Tellurium atom cation

te+

111

Hydroxyl-d

112

OH^-

hydroxide anion

oh-

113

Mercapto-d

114

HSe^-

selenium monohydride anion

hse-

115

TeH

Telluryl radical

teh

116

D₂O

Deuterium oxide

d2o

117

H₂O

Water

h2o

118

HDO

Water-d1

hdo

119

D₂S

Hydrogen sulfide-d2

d2s

120

H₂S

Hydrogen sulfide

h2s

121

H₂Te

Hydrogen Telluride

h2te

122

H₃O⁺

hydronium cation

h3o+

123

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

124

Manganese atom

125

Iodine atom

iodine

126

I^-

Iodine atom anion

iodine-

127

I⁺

Iodine atom cation

iodine+

128

Hydrofluoric acid-d

129

Hydrogen fluoride

130

DCl

Hydrochloric acid-d

dcl

131

HCl

Hydrogen chloride

hcl

132

Hydrogen iodide

133

HI⁺

Hydrogen iodide cation

hi+

134

H₂F⁺

dihydrogen fluoride cation

h2f+

135

H₂Br⁺

protonated hydrogen bromide

h2br+

136

H₂I⁺

Iodonium

h2i+

137

Neon atom

138

Argon atom

139

Iron atom

140

Krypton atom

141

Xenon atom

142

HeLi⁺

Helium Lithium cation

heli+

143

NeH⁺

neon hydrogen cation

neh+

144

ArH⁺

Argon hydride cation

arh+

145

KrH⁺

Protonated Krypton

krh+

146

XeH⁺

Xenon, protonated

xeh+

147

H₂Ar

H2 Ar dimer

h2ar

148

Cobalt atom

cobalt

149

Nickel atom

150

Li₂

Lithium diatomic

li2

151

Li₂^-

lithium diatomic anion

li2-

152

NaLi

lithium sodium

lina

153

NaLi^-

lithium sodium anion

lina-

154

NaLi⁺

lithium sodium cation

lina+

155

LiK

Lithium Potassium

lik

156

Na₂

Sodium diatomic

na2

157

NaK

Sodium Potassium

nak

158

NaK⁺

Sodium Potassium diatomic cation

nak+

159

K₂

Potassium diatomic

160

Cu₂

Copper diatomic

cu2

161

Be₂

Beryllium diatomic

be2

162

Be₂⁺

Beryllium diatomic cation

be2+

163

BeMg

Beryllium Magnesium

bemg

164

Mg₂

Magnesium diatomic

mg2

165

Mg₂^-

magnesium diatomic anion

mg2-

166

Mg₂⁺

magnesium diatomic cation

mg2+

167

Ca₂

Calcium diatomic

ca2

168

LiAl

Lithium Aluminum

lial

169

NaAl

Sodium aluminum

naal

170

B₂^-

Boron diatomic anion

b2-

171

Al₂

Aluminum diatomic

al2

172

Al₂^-

aluminum diatomic anion

al2-

173

Al₂⁺

aluminum diatomic cation

al2+

174

LiBH₄

Lithium borohydride

libh4

175

B₂H₄

Diborane(4) D2d

b2h4

176

HBHHBH

Diborane(4) C2V

hbhhbh

177

B₂H₆

Diborane

b2h6

178

Al₂H₆

dialane

al2h6

179

Ga₂H₆

digallane

ga2h6

180

CaC

Calcium monocarbide

cac

181

BC⁺

boron monocarbide cation

bc+

182

C₂

Carbon diatomic

183

C₂^-

carbon diatomic anion

c2-

184

Si₂

Silicon diatomic

si2

185

Si₂^-

silcon diatomic anion

si2-

186

Si₂⁺

silcon diatomic cation

si2+

187

C₂H^-

Ethynyl anion

c2h-

188

C₂H⁺

Ethynyl cation

c2h+

189

ZnCH₂

Zinc methylene

znch2

190

C₂H₂

Acetylene

c2h2

191

CCH₂

vinylidene

192

Si₂H₂

disilyne

si2h2

193

CuCH₃

monomethyl copper

cuch3

194

ZnCH₃

Zinc monomethyl

znch3

195

CH₂BH

methyleneborane

ch2bh

196

C₂H₃^-

vinyl anion

c2h3-

197

C₂H₄

Ethylene

c2h4

198

CH₃CH

methylmethylene

ch3ch

199

CH₂SiH₂

silaethylene

ch2sih2

200

Si₂H₄

Disilene

si2h4

201

CH₃BH₂

methylborane

ch3bh2

202

C₂H₅^-

Ethyl anion

c2h5-

203

C₂H₅⁺

Ethyl cation

c2h5+

204

C₂H₆

Ethane

c2h6

205

CH₃SiH₃

methyl silane

ch3sih3

206

Si₂H₆

disilane

si2h6

207

GeH₃CH₃

methyl germane

geh3ch3

208

C₂H₇⁺

Ethane, protonated

c2h7+

209

BeN⁺

Beryllium mononitride cation

ben+

210

BN^-

boron nitride anion

bn-

211

AlN^-

aluminum mononitride anion

aln-

212

AlN⁺

aluminum mononitride cation

aln+

213

BN⁺

boron nitride cation

bn+

214

AlN

Aluminum nitride

aln

215

CN^-

cyanide anion

cn-

216

CN⁺

Cyano cation

cn+

217

Carbon monophosphide

218

CP^-

carbon monophosphide anion

cp-

219

CP⁺

carbon monophosphide cation

cp+

220

SiN

Silicon nitride

sin

221

SiN^-

silicon mononitride anion

sin-

222

SiN⁺

silicon mononitride cation

sin+

223

TiN

Titanium mononitride

tin

224

N₂

Nitrogen diatomic

225

Phosphorus mononitride

226

PN^-

phosphorus nitride anion

pn-

227

PN⁺

phosphorus nitride cation

pn+

228

P₂

Phosphorus diatomic

229

P₂^-

phosphorus diatomic anion

p2-

230

P₂⁺

phosphorus diatomic cation

p2+

231

AsN

Arsenic mononitride

asn

232

AsP

Arsenic monophosphide

asp

233

SbN

Antimony nitride

sbn

234

As₂

Arsenic diatomic

as2

235

HNB

hydrogen nitrogen boron

hnb

236

HNC

hydrogen isocyanide

hnc

237

HCN

Hydrogen cyanide

hcn

238

HCN^-

Hydrogen cyanide anion

hcn-

239

HCP

Phosphaethyne

hcp

240

NNH

Dinitrogen monohydride

nnh

241

NNH⁺

Dinitrogen monohydride cation

nnh+

242

HPO

Hydrogen phosphorus oxide

hpo

243

LiNH₂

lithium amide

linh2

244

HBNH

Boranimine

hbnh

245

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

246

H₂CN⁺

hydrocyanonium cation

h2cn+

247

HCNH⁺

N-protonated HCN

hcnh+

248

H₂NN

Isodiazene

h2nn

249

N₂H₂

(E)-diazene

n2h2

250

N₂H₂

(Z)-Diazene

n2h2z

251

CH₂NH

Methanimine

ch3n

252

CHNH₂

aminomethylene

chnh2

253

CH₂PH

Phosphaethene

ch3p

254

BH₂NH₂

Boranamine

bh2nh2

255

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

256

N₂H₄

Hydrazine

n2h4

257

P₂H₄

Diphosphine

p2h4

258

CH₃NH₂

methyl amine

ch3nh2

259

CH₃PH₂

Methyl phosphine

ch3ph2

260

SiH₃NH₂

Silane, amino

sih3nh2

261

N₂H₅⁺

protonated hydrazine

n2h5+

262

BH₃PH₃

borane phosphine

bh3ph3

263

BH₃NH₃

borane ammonia

bh3nh3

264

CH₃NH₃⁺

protonated methylamine

ch3nh3+

265

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

266

NH₃NH₃

Ammonia Dimer

nh3nh3

267

N₂H₇⁺

ammonia ammonium dimer

n2h7+

268

NaO^-

sodium oxide anion

nao-

269

NaO⁺

sodium oxide cation

nao+

270

Potassium monoxide

271

KO⁺

Potassium monoxide cation

ko+

272

CuO

Copper Monoxide

cuo

273

BeO

beryllium oxide

beo

274

BeS

beryllium sulfide

bes

275

MgO

magnesium oxide

mgo

276

MgO^-

magnesium oxide anion

mgo-

277

MgO⁺

magnesium oxide cation

mgo+

278

CaO

Calcium monoxide

cao

279

MgS

magnesium sulfide

mgs

280

MgS^-

magnesium sulfide anion

mgs-

281

MgS⁺

magnesium sulfide cation

mgs+

282

CaS

Calcium sulfide

cas

283

ZnO

zinc monoxide

zno

284

ZnS

Zinc sulfide

zns

285

BeS^-

Beryllium monosulfide anion

bes-

286

BeS⁺

Beryllium monosulfide cation

bes+

287

AlO

Aluminum monoxide

alo

288

AlO^-

Aluminum monoxide anion

alo-

289

AlO⁺

aluminum monoxide cation

alo+

290

boron sulfide

291

BS^-

boron monosulfide anion

bs-

292

BS⁺

boron monosulfide cation

bs+

293

AlS

Aluminum sulfide

als

294

AlS^-

aluminum monosulfide anion

als-

295

AlS⁺

aluminum monosulfide cation

als+

296

BO⁺

boron monoxide cation

bo+

297

Carbon monoxide

298

carbon monosulfide

299

CS^-

carbon monosulfide anion

cs-

300

CS⁺

carbon monosulfide cation

cs+

301

SiO

Silicon monoxide

sio

302

SiO^-

silicon monoxide anion

sio-

303

SiO⁺

silicon monoxide cation

sio+

304

SiS

silicon monosulfide

sis

305

SiS^-

silicon monosulfide anion

sis-

306

SiS⁺

silicon monosulfide cation

sis+

307

CSe

Carbon monoselenide

cse

308

CSe^-

Carbon monoselenide anion

cse-

309

CSe⁺

Carbon monoselenide cation

cse+

310

GeO

Germanium monoxide

geo

311

GeS

Germanium monosulfide

ges

312

SiSe

Silicon Monoselenide

sise

313

GeSe

Germanium monoselenide

gese

314

NO⁺

nitric oxide cation

no+

315

NS⁺

nitrogen sulfide cation

ns+

316

PO^-

phosphorus monoxide anion

po-

317

PO⁺

phosphorus monoxide cation

po+

318

PS^-

phosphorus monosulfide anion

ps-

319

PS⁺

phosphorus monosulfide cation

ps+

320

AsO

Arsenic monoxide

aso

321

O₂^--

dioxygen dianion

o2--

322

SO^-

sulfur monoxide anion

so-

323

S₂^-

sulfur diatomic anion

s2-

324

S₂⁺

sulfur diatomic cation

s2+

325

SeO^-

selenium monoxide anion

seo-

326

SeO⁺

selenium monoxide cation

seo+

327

SeS

Selenium monosulfide

ses

328

SeS^-

selenium monosulfide anion

ses-

329

SeS⁺

selenium monosulfide cation

ses+

330

TeO

Tellurium monoxide

teo

331

Se₂^-

selenium diatomic anion

se2-

332

Se₂⁺

selenium diatomic cation

se2+

333

Te₂

Tellurium diatomic

te2

334

LiOH

lithium hydroxide

lioh

335

NaOH

sodium hydroxide

naoh

336

KOH

Potassium hydroxide

koh

337

MgOH

magnesium hydroxide

mgoh

338

CaOH

Calcium monohydroxide

caoh

339

HBO

Boron hydride oxide

hbo

340

HBS

hydrogen boron sulfide

hbs

341

COH⁺

Carbon Monoxide, protonated

coh+

342

HCS

Thioformyl radical

hcs

343

HCS^-

Thioformyl anion

hcs-

344

HNO^-

Nitrosyl hydride anion

hno-

345

HNS

Sulfur imide

hns

346

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

347

H₂CO

Formaldehyde

h2co

348

HOCH

hydroxycarbene

hoch

349

H₂CS

Thioformaldehyde

h2cs

350

H₂CSe

Selenoformaldehyde

h2cse

351

H₂O₂

Hydrogen peroxide

h2o2

352

H₂OO

water oxide

h2oo

353

HOSH

hydrogen thioperoxide

hosh

354

H₂S₂

Disulfane

h2s2

355

H₂Se₂

hydrogen diselenide

h2se2

356

CH₂OH⁺

hydroxymethyl cation

ch2oh+

357

CH₃O

Methoxy radical

ch3o

358

CH₃O^-

methoxy anion

ch3o-

359

CH₃S

thiomethoxy

ch3s

360

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

361

NH₂OH

hydroxylamine

nh2oh

362

NH₃O

Ammonia Oxide

nh3o

363

H₂POH

Phosphinous acid

h2poh

364

H₃PO

Phosphine oxide

h3po

365

NH₂SH

Thiohydroxylamine

nh2sh

366

NH₃S

sulfidoazane

nh3s

367

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

368

CH₃SH

Methanethiol

ch3sh

369

SiH₃OH

silanol

sih3oh

370

CH₃SeH

Methane selenol

ch3seh

371

H₂OH₂O

water dimer

h2oh2o

372

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

373

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

374

H₂ONH₃

Water Ammonia Dimer

h2onh3

375

H₅O₂⁺

Dihydroxonium ion

h5o2+

376

LiF

lithium fluoride

lif

377

LiCl

lithium chloride

licl

378

LiCl^-

lithium chloride anion

licl-

379

LiCl⁺

lithium chloride cation

licl+

380

NaF

sodium fluoride

naf

381

NaF^-

sodium fluoride anion

naf-

382

Potassium Fluoride

383

NaCl

Sodium Chloride

nacl

384

NaCl^-

sodium chloride anion

nacl-

385

NaCl⁺

sodium chloride cation

nacl+

386

KCl

Potassium Chloride

kcl

387

CuF

Copper monofluoride

cuf

388

LiBr

Lithium Bromide

libr

389

LiBr^-

lithium bromide anion

libr-

390

LiBr⁺

lithium bromide cation

libr+

391

CuCl

Copper monochloride

cucl

392

NaBr

Sodium Bromide

nabr

393

NaBr^-

sodium bromide anion

nabr-

394

NaBr⁺

sodium bromide cation

nabr+

395

KBr

Potassium Bromide

kbr

396

LiI

Lithium Iodide

lii

397

NaI

Sodium Iodide

nai

398

Potassium Iodide

399

BeF

Beryllium monofluoride

bef

400

BeCl

beryllium monochloride

becl

401

MgF

Magnesium monofluoride

mgf

402

MgF^-

magnesium fluoride anion

mgf-

403

MgF⁺

magnesium fluoride cation

mgf+

404

CaF

Calcium monofluoride

caf

405

MgCl

magnesium monochloride

mgcl

406

MgCl^-

magnesium monochloride anion

mgcl-

407

MgCl⁺

magnesium monochloride cation

mgcl+

408

CaCl

calcium monochloride

cacl

409

TiCl

Titanium Monochloride

ticl

410

ZnF^-

Zinc monofluoride anion

znf-

411

ZnF⁺

Zinc monofluoride cation

znf+

412

ZnCl

Zinc monochloride

zncl

413

CaBr

Calcium monobromide

cabr

414

BeCl^-

beryllium monochloride anion

becl-

415

BeCl⁺

beryllium monochloride cation

becl+

416

Boron monofluoride

417

BF^-

Boron monofluoride anion

bf-

418

BF⁺

Boron monofluoride cation

bf+

419

AlF

Aluminum monofluoride

alf

420

AlF^-

Aluminum monofluoride anion

alf-

421

AlF⁺

Aluminum monofluoride cation

alf+

422

BCl

boron monochloride

bcl

423

BCl^-

boron monochloride anion

bcl-

424

BCl⁺

boron monochloride cation

bcl+

425

AlCl

Aluminum monochloride

alcl

426

AlCl^-

aluminum monochloride anion

alcl-

427

AlCl⁺

aluminum monochloride cation

alcl+

428

ScF

Scandium monofluoride

scf

429

BBr

Boron monobromide

bbr

430

AlBr

Aluminum monobromide

albr

431

AlI

Aluminum monoiodide

ali

432

GaBr

Gallium monobromide

gabr

433

CF^-

carbon monofluoride anion

cf-

434

CF⁺

carbon monofluoride cation

cf+

435

CCl

carbon monochloride

ccl

436

CCl^-

carbon monochloride anion

ccl-

437

CCl⁺

carbon monochloride cation

ccl+

438

SiF⁺

silicon monofluoride cation

sif+

439

SiCl^-

silicon monochloride anion

sicl-

440

SiCl⁺

silicon monochloride cation

sicl+

441

GeF⁺

Germanium monofluoride cation

gef+

442

GeCl⁺

Germanium monochloride cation

gecl+

443

nitrogen fluoride

444

NF^-

nitrogen monofluorine anion

nf-

445

NF⁺

nitrogen monofluoirde cation

nf+

446

phosphorus monofluoride

447

PF^-

phosphorus monofluoride anion

pf-

448

PF⁺

phosphorus monofluoride cation

pf+

449

PCl

phosphorus chloride

pcl

450

PCl^-

phosphorus monochloride anion

pcl-

451

PCl⁺

phosphorus monochloride cation

pcl+

452

SbF

Antimony monofluoride

sbf

453

SbCl

Antimony monochloride

sbcl

454

FO^-

flourine oxide anion

fo-

455

FO⁺

fluorine monoxide cation

fo+

456

ClO^-

chlorine monoxide anion

clo-

457

SF^-

sulfur monofluoride anion

sf-

458

SCl^-

sulfur monochloride anion

scl-

459

BrO^-

Bromine monoxide anion

bro-

460

Iodine monoxide

461

BrCl

Bromine monochloride

brcl

462

F₂

Fluorine diatomic

463

ClF^-

clorine monofluoride anion

clf-

464

Cl₂

Chlorine diatomic

cl2

465

BrF

Bromine monofluoride

brf

466

BrF^-

bromine fluoride anion

brf-

467

BrF⁺

bromine fluoride cation

brf+

468

BrCl^-

bromine chloride anion

brcl-

469

BrCl⁺

bromine chloride cation

brcl+

470

Iodine monofluoride

471

Br₂

Bromine diatomic

br2

472

ICl

Iodine monochloride

icl

473

IBr

Iodine monobromide

ibr

474

I₂

Iodine diatomic

475

I₂⁺

Iodine diatomic cation

i2+

476

HCF

Fluoromethylene

hcf

477

HCCl

Chloromethylene

hccl

478

HSiF

fluorosilylene

hsif

479

HSiCl

Chlorosilylene

hsicl

480

HSiBr

monobromosilylene

hsibr

481

CHBr

bromomethylene

chbr

482

HOF

Hypofluorous acid

hfo

483

DOCl

Hypochlorous acid-d

docl

484

HOCl

hypochlorous acid

hocl

485

HOBr

Hypobromous acid

hobr

486

HOI

Hypoiodous acid

hoi

487

F₂H⁺

Fluorine, protonated

f2h+

488

FHF

Hydrogen difluoride

fhf

489

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

490

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

491

Cl₂H⁺

Chlorine, protonated

cl2h+

492

CH₂F⁺

fluoromethyl cation

ch2f+

493

CH₂Cl⁺

chloromethyl cation

ch2cl+

494

NH₂F

monofluoroamine

nh2f

495

NH₂Cl

chloramine

nh2cl

496

H₂F₂

Hydrogen fluoride dimer

h2f2

497

CD₃F

methylfluoride-d3

cd3f

498

CH₃F

Methyl fluoride

ch3f

499

CD₃Cl

methyl chloride d3

cd3cl

500

CH₃Cl

Methyl chloride

ch3cl

501

SiH₃F

monofluorosilane

sih3f

502

SiH₃Cl

chlorosilane

sih3cl

503

GeH₃F

monofluorogermane

geh3f

504

GeH₃Cl

monochlorogermane

geh3cl

505

SiH₃Br

bromosilane

sih3br

506

CH₃I

methyl iodide

ch3i

507

SiH₃I

Silyl Iodide

sih3i

508

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

509

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

510

NH₄Cl

Ammonium chloride

nh4cl

511

LiNe⁺

Lithium Neon cation

line+

512

Ne₂

Neon diatomic

ne2

513

Ar₂

Argon diatomic

ar2

514

Li₃⁺

Lithium trimer cation

li3+

515

SiC₂

Silicon dicarbide

sic2

516

C₃H₃

cyclopropenyl radical

cpr

517

C₃H₃

Propargyl radical

propargyl

518

C₃H₃⁺

cyclopropenyl cation

cpr+

519

C₃H₄

cyclopropene

cprop

520

CH₂CCH₂

allene

521

CH₃CCH

propyne

522

C₃H₅⁺

Allyl cation

allyl+

523

Zn(CH₃)₂

dimethyl zinc

dmz

524

C₃H₆

Cyclopropane

c3h6

525

CH₂CHCH₃

Propene

propene

526

C₃H₇⁺

cyclopropane, protonated

c3h7+

527

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

528

C₃H₈

Propane

propane

529

SiH₂(CH₃)₂

dimethylsilane

dms

530

Si₃H₈

trisilane

si3h8

531

NaCN

Sodium Cyanide

nacn

532

KCN

Potassium cyanide

kcn

533

CuCN

Copper cyanide

cucn

534

AlCN

Aluminum monocyanide

alcn

535

AlNC

Aluminum isocyanide

alnc

536

CN₂

3H-Diazirin-3-ylidene

cn2

537

N₃^-

azide anion

n3-

538

HCNN

diazomethyl radical

hcnn

539

HNCNH

diiminomethane

hncnh

540

CH₂N₂

diazirine

ch2n2

541

CH₂NN

diazomethane

ch2nn

542

NH₂CN

cyanamide

543

HNNNH⁺

1,2-Triazadienium

n2h3+

544

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

545

CH₃CN

Acetonitrile

ch3cn

546

CH₃CN⁺

Acetonitrile cation

ch3cn+

547

CH₃NC

methyl isocyanide

ch3nc

548

CHNCH₂

2H-Azirine

c157164

549

CHNHCH

1H-Azirine

chnhch

550

H₂CCNH

Ethenimine

ch2cnh

551

H₂CNCH

methyleneaminomethylene

ch2nch

552

HCCNH₂

Ethynamine

hccnh2

553

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

554

NCNH₃⁺

Cyanamide, protonated

ncnh3+

555

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

556

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

557

CH₂CHNH

vinylazine

ch2chnh

558

NHCHNH₂

aminomethanimine

cn2h4

559

C₂H₅N

Aziridine

c2h5n

560

CH₂CHNH₂

aminoethene

561

CH₂NCH₃

N-methylmethanimine

nmm

562

CH₃CHNH

ethanimine

563

NH₂BHNH₂

diaminoborane

nh2bhnh2

564

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

565

C₂H₆N⁺

aziridine, protonated

c2h6n+

566

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

567

CH₃CH₂NH₂

Ethylamine

etam

568

CH₃NHCH₃

Dimethylamine

ch3nhch3

569

CH₃PHCH₃

dimethylphosphine

ch3phch3

570

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

571

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

572

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

573

Li₂O

dilithium oxide

li2o

574

Li₂S

dilithium sulfide

li2s

575

Na₂O

disodium monoxide

na2o

576

Na₂S

Sodium sulfide

na2s

577

CNO^-

fulminate

cno-

578

NCO^-

cyanate

nco-

579

SCN

thiocyanato radical

scn

580

SCN^-

thiocyanide anion

scn-

581

BO₂

Boron dioxide

bo2

582

BO₂^-

Boron dioxide anion

bo2-

583

N₂O

Nitrous oxide

n2o

584

NNS

Nitrogen sulfide

nns

585

PPO

Phosphorus oxide phosphide

ppo

586

CO₂

Carbon dioxide

co2

587

OCS

Carbonyl sulfide

cos

588

SiO₂

silicon dioxide

sio2

589

CS₂

Carbon disulfide

cs2

590

TiO₂

Titanium dioxide

tio2

591

SiS₂

Silicon disulfide

sis2

592

GeO₂

Germanium dioxide

geo2

593

OCSe

Carbonyl selenide

ocse

594

SCSe

Carbon sulfide selenide

scse

595

GeS₂

Germanium disulfide

ges2

596

CSe₂

Carbon diselenide

cse2

597

SCTe

Carbon sulfide Telluride

scte

598

PO₂

Phosphorus dioxide

po2

599

PO₂^-

Phosphorus dioxide anion

po2-

600

AsO₂

Aresenic dioxide

aso2

601

O₃

Ozone

602

SSO

Disulfur monoxide

sso

603

S₃

Sulfur trimer

604

S₃^-

Sulfur trimer anion

s3-

605

SeO₂

Selenium dioxide

seo2

606

TeO₂

Tellurium Dioxide

teo2

607

CS₂H⁺

Carbon disulfide, protonated

cs2h+

608

HCNO

fulminic acid

hcno

609

HNCO

Isocyanic acid

hnco

610

HOCN

cyanic acid

hocn

611

HNCS

Isothiocyanic acid

hncs

612

HSCN

thiocyanic acid

hscn

613

HCO₂^-

formate anion

hco2-

614

HNNO

nitrosoazane

hnno

615

HNNO⁺

Nitrous oxide, N-protonated

hnno+

616

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

617

HNO₂

Nitrous acid

hno2

618

O₃H⁺

protonated ozone

o3h+

619

SO₂H⁺

protonated sulfur dioxide

so2h+

620

C₂H₂O

Oxirene

oxirene

621

CH₂CO

Ketene

ch2co

622

HCCOH

ethynol

hccoh

623

CH₂CS

Thioketene

ch2cs

624

Be(OH)₂

Beryllium hydroxide

beo2h2

625

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

626

NH₂NO

Nitrosamide

nh2no

627

CH₂O₂

Dioxirane

diox

628

H₂COO

Dioxymethyl radical

h2coo

629

H₂COO⁺

dioxymethyl cation

h2coo+

630

HCOOH

Formic acid

ch2o2

631

H₂O₃

Hydrogen trioxide

h2o3

632

HSSSH

trisulfane

hsssh

633

NaOCH₃

Sodium methoxide

naoch3

634

CH₂BOH

hydroxy(methylene)borane

ch2boh

635

BH₃CO

Borane carbonyl

bh3co

636

CH₃BO

Borane, methyloxo-

ch3bo

637

CH₂COH⁺

ketene, protonated

ch2coh+

638

CH₃CO

Acetyl radical

ch3co

639

CH₃CO^-

Acetyl anion

ch3co-

640

CH₃CO⁺

acetyl cation

ch3co+

641

CH₂NOH

formaldoxime

ch2noh

642

CH₃NO

nitrosomethane

ch3no

643

CHONH₂

formamide

644

CNOH₃

1,2-oxaziridine

cnoh3

645

HOCHNH

hydroxymethylimine

hochnh

646

CHSNH₂

thioformamide

chsnh2

647

NHCHSH

Methanimidothioic acid

nhchsh

648

CH₂OOH

CH2OOH radical

ch2ooh

649

CH₃OO

methylperoxy radical

ch3oo

650

CH₃OO^-

methylperoxy anion

ch3oo-

651

CH₃OO⁺

methylperoxy cation

ch3oo+

652

C₂H₄O

Ethylene oxide

c2h4o

653

CH₂CHOH

ethenol

ch2choh

654

CH₃CHO

Acetaldehyde

ch3cho

655

C₂H₄S

Thiirane

thiirane

656

CH₂CHSH

Ethenethiol

ch2chsh

657

CH₃CHS

Thioacetaldehyde

ch3chs

658

H₂CONH₂⁺

protonated formamide

h2conh2+

659

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

660

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

661

CH₂(OH)₂

methanediol

ch2o2h2

662

CH₃OOH

Methyl peroxide

ch3ooh

663

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

664

HSCH₂SH

Methanedithiol

ch4s2

665

H₂OH₂CO

water formaldehyde dimer

h2oh2co

666

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

667

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

668

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

669

CH₃OCH₂

methoxymethyl radical

ch3och2

670

NH₂CH₂OH

aminomethanol

nh2ch2oh

671

CH₃CH₂OH

Ethanol

etoh

672

CH₃OCH₃

Dimethyl ether

meome

673

CH₃SCH₃

Dimethyl sulfide

mesme

674

CH₃SeCH₃

dimethylselenide

dmse

675

CH₃OHH₂O

methanol water dimer

ch3ohh2o

676

H₂OCH₃OH

water methanol dimer

h2och3oh

677

CuF₂

Copper difluoride

cuf2

678

ZnF₂

Zinc difluoride

znf2

679

CNF

iso cyanogen fluoride

cnf

680

FCN

Cyanogen fluoride

fcn

681

ClCN

chlorocyanogen

clcn

682

BrCN

Cyanogen bromide

brcn

683

ICN

Cyanogen iodide

icn

684

FBO

Boron monofluoride monoxide

fbo

685

BeF₂

Beryllium fluoride

bef2

686

MgF₂

Magnesium fluoride

mgf2

687

BeCl₂

Beryllium chloride

becl2

688

MgCl₂

Magnesium dichloride

mgcl2

689

CaCl₂

Calcium Chloride

cacl2

690

ZnCl₂

Zinc dichloride

zncl2

691

BeBr₂

Beryllium bromide

bebr2

692

CaBr₂

Calcium dibromide

cabr2

693

CaF₂

Calcium difluoride

caf2

694

FCO⁺

Carbonyl fluoride cation

fco+

695

FNO

Nitrosyl fluoride

fno

696

ClNO

Nitrosyl chloride

clno

697

FNS

Thionitrosyl fluoride

fns

698

FSN

Thiazyl fluoride

fsn

699

OPCl

Phosphorus oxychloride

opcl

700

INO

Nitrosyl iodide

ino

701

CF₂

Difluoromethylene

cf2

702

CFCl

chlorofluoromethylene

cfcl

703

SiF₂⁺

Silicon difluoride cation

sif2+

704

CCl₂

dichloromethylene

ccl2

705

SiCl₂

Dichlorosilylene

sicl2

706

GeF₂

Germanium difluoride

gef2

707

GeCl₂

Germanium dichloride

gecl2

708

CBr₂

dibromomethylene

cbr2

709

FOO

Dioxygen monofluoride radical

foo

710

ClOO

chloroperoxy radical

cloo

711

ClS₂

Sulfur chloride

cls2

712

NF₂

Difluoroamino radical

nf2

713

PF₂⁺

Phosphorus difluoride cation

pf2+

714

FClO

chlorosyl fluoride

fclo

715

F₂O

Difluorine monoxide

f2o

716

ClOF

Chlorine hypofluorite

clof

717

SF₂

sulfur difluoride

sf2

718

Cl₂O

Dichlorine monoxide

cl2o

719

SCl₂

Sulfur dichloride

scl2

720

SeF₂

Selenium difluoride

sef2

721

SeCl₂

Selenium Dichloride

secl2

722

SBr₂

Sulfur dibromide

sbr2

723

SeBr₂

Selenium dibromide

sebr2

724

F₃^-

trifluoride anion

f3-

725

Cl₃^-

trichloride anion

cl3-

726

Br₃^-

tribromide anion

br3-

727

I₃^-

triiodide

i3-

728

SFCl

Sulfur chloride fluoride

sfcl

729

HCCF

Fluoroacetylene

hccf

730

HCCCl

Chloroacetylene

hcccl

731

HCCBr

bromoacetylene

hccbr

732

HFCO

formyl fluoride

hfco

733

BHF₂

Difluoroborane

bhf2

734

BHCl₂

Borane, dichloro-

bhcl2

735

CHCl₂

dichloromethyl radical

chcl2

736

CHF₂⁺

difluoromethyl cation

chf2+

737

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

738

CHCl₂⁺

dichloromethyl cation

chcl2+

739

CHBr₂

dibromomethyl radical

chbr2

740

HOClO

Chlorous acid

hoclo

741

NHF₂

difluoramine

nhf2

742

NHCl₂

dichloroamine

nhcl2

743

CH₂F₂

Methane, difluoro-

ch2f2

744

CH₂FCl

fluorochloromethane

ch2fcl

745

SiH₂F₂

difluorosilane

sih2f2

746

CH₂Cl₂

Methylene chloride

ch2cl2

747

CH₂BrF

Methane, bromofluoro-

ch2fbr

748

CH₂BrCl

Methane, bromochloro-

ch2clbr

749

CH₂FI

fluoroiodomethane

ch2fi

750

CH₂Br₂

dibromomethane

ch2br2

751

CH₂ClI

chloroiodomethane

ch2cli

752

CH₂BrI

bromoiodomethane

ch2bri

753

CH₂I₂

Diiodomethane

ch2i2

754

SiH₂Cl₂

dichlorosilane

sih2cl2

755

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

756

CH₂CHF⁺

fluoroethene cation

ch2chf+

757

C₂H₃Cl

Ethene, chloro-

ch2chcl

758

C₂H₃Br

vinyl bromide

c2h3br

759

C₂H₃I

Vinyl iodide

c2h3i

760

CH₂FOH

fluoromethanol

ch2foh

761

CH₃OCl

methyl hypochlorite

ch3ocl

762

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

763

CHClCH₃

1-chloroethyl radical

chclch3

764

C₂H₅F

fluoroethane

c2h5f

765

CH₃CH₂Cl

Ethyl chloride

c2h5cl

766

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

767

C₂H₅Br

Ethyl bromide

etbr

768

C₂H₅I

Ethyl iodide

c2h5i

769

KrF₂

Krypton difluoride

krf2

770

XeF₂

Xenon difluoride

xef2

771

B₄H₁₀

Tetraborane(10)

b4h10

772

C₄⁺

Carbon tetramer cation

c4+

773

C₄H₂

Diacetylene

c4h2

774

C₂H₃CCH

1-Buten-3-yne

c2h3cch

775

C₄H₄

cyclobutadiene

cbd

776

C₄H₄

Tetrahedrane

c4h4

777

H₂CCCCH₂

Butatriene

h2cccch2

778

C₄H₆

1-Methylcyclopropene

c3100047

779

C₄H₆

Cyclobutene

c822355

780

C₄H₆

Methylenecyclopropane

c6142730

781

CH₂CCHCH₃

1,2-Butadiene

butad12

782

CH₂CHCHCH₂

1,3-Butadiene

c106990

783

CH₃CCCH₃

2-Butyne

c503173

784

CHCCH₂CH₃

1-Butyne

c107006

785

CH₃CHCHCH₂

methylallyl radical

c4h7

786

C₄H₈

methylcyclopropane

mcp

787

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

788

CH₂CHCH₂CH₃

1-Butene

bute1

789

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

790

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

791

B(CH₃)₃

trimethylborane

bme3

792

Al(CH₃)₃

trimethyl aluminum

tma

793

C(CH₃)₃

Tert-butyl radical

tbutyl

794

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

795

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

796

CH₃CH(CH₃)CH₃

Isobutane

isobutane

797

CH₃CH₂CH₂CH₃

Butane

butane

798

SiH(CH₃)₃

trimethylsilane

trimsi

799

Li₃N

trilithium nitride

li3n

800

C₂N₂

Cyanogen

c2n2

801

P₄

Phosphorus tetramer

802

As₄

Arsenic tetramer

as4

803

HCCCN

Cyanoacetylene

hcccn

804

H₂CNCN

cyanamide, methylene

ch2ncn

805

HNCCNH

Ethenediimine

hnccnh

806

C₃H₃N

acrylonitrile

ch2chcn

807

CH₃N₃

methyl azide

ch3n3

808

NH₂CCNH₂

Diaminoacetylene

daa

809

NH₂CH₂CN

Aminoacetonitrile

aan

810

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

811

C₂H₅CN

ethyl cyanide

c2h5cn

812

CH₅N₃

Guanidine

guanidine

813

C₄H₆

Bicyclo[1.1.0]butane

c157335

814

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

815

H₂NCHCHNH₂

diaminoethylene

dae

816

CH₆N₃⁺

guanidinium

ch6n3+

817

C₃H₇N

Cyclopropylamine

cpram

818

CH₇N₃

triaminomethane

tam

819

C₃H₇N

Azetidine

azet

820

C₄H₈

cyclobutane

cbutane

821

C₂H₈N₂

Ethylenediamine

ethdiam

822

CH₃NHNHCH₃

dimethyl hydrazine

dmh

823

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

824

N(CH₃)₃

Trimethylamine

trimeam

825

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

826

P(CH₃)₃

trimethylphosphine

tmp

827

N(SiH₃)₃

trisilylamine

tsa

828

As(CH₃)₃

trimethyl arsine

tmas

829

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

830

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

831

Li₂O₂

dilithium dioxide

li2o2

832

Na₂O₂

disodium dioxide

na2o2

833

K₂O₂

dipotassium dioxide

k2o2

834

C₃O

Tricarbon monoxide

c3o

835

B₂O₂

Diboron dioxide

b2o2

836

ONNO

NO dimer

onno

837

S₂N₂

Disulfur dinitride

s2n2

838

CO₃

Carbon trioxide

co3

839

CO₃^--

carbonate

co3--

840

CS₃^--

Carbonotrithioate

cs3--

841

NO₃

Nitrogen trioxide

no3

842

NO₃^-

nitrate anion

no3-

843

SO₃

Sulfur trioxide

so3

844

SO₃^--

Sulfate dianion

so3--

845

SeO₃

selenium trioxide

seo3

846

S₄

Sulfur tetramer

847

TeO₃

Tellurium trioxide

teo3

848

HCO₃^-

bicarbonate anion

hco3-

849

HNO₃

Nitric acid

hno3

850

HSO₃

Hydroxysulfonyl radical

hso3

851

NH₂NO₂

nitramide

nh2no2

852

C₂H₂CO

cyclopropenone

c2h2co

853

C₃H₂O

Propadienal

c3h2o

854

HCCCHO

2-propynal

hcccho

855

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

856

H₂CO₃

Carbonic acid

h2co3

857

H₂CS₃

thiocarbonic acid

h2cs3

858

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

859

H₂SO₃

Sulfurous acid

h2so3

860

C₂H₃NO

Nitrosoethylene

c2h3no

861

CH₃NCO

methylisocyante

ch3nco

862

HOCH₂CN

cyanomethanol

hoch2cn

863

CH₃COO^-

acetate anion

ch3coo-

864

CH₃NO₂

Methane, nitro-

ch3no2

865

CH₃ONO

Methyl nitrite

ch3ono

866

NH₂COOH

Carbamic acid

nh2cooh

867

H₃BO₃

Boric acid

h3bo3

868

H₃AlO₃

Aluminum hydroxide

h3alo3

869

H₃CO₃⁺

carbonic acid, protonated

h3co3+

870

C₃H₄O

2-Propyn-1-ol

c107197

871

C₃H₄O

allenol

c9000071

872

C₃H₄O

Cyclopropanone

cpone

873

C₃H₄O

Methylketene

c6004440

874

CH₂CHCHO

Acrolein

c3h4o

875

NH₂CONH₂

Urea

urea

876

NH₂CONH₂⁺

Urea cation

urea+

877

NH₂CSNH₂

Thiourea

thiourea

878

C₂H₄O₂

1,3-dioxetane

c2h4o2

879

CH₃COOH

Acetic acid

ch3cooh

880

CH₃OCHO

methyl formate

ch3ocho

881

CHOCH₂OH

hydroxy acetaldehyde

haa

882

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

883

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

884

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

885

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

886

HCOOHH₂O

Formic acid water dimer

hcoohh2o

887

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

888

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

889

CH₃C(OH)=NH

Ethaninidic acid

eia

890

CH₃CHNOH

Acetaldoxime

acetaldoxime

891

CH₃CONH₂

Acetamide

acetamide

892

HCONHCH₃

N-methylformamide

nmfa

893

CH₃CSNH₂

Ethanethioamide

ch3csnh2

894

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

895

H₂NCOHNH₂⁺

urea, protonated

ureah+

896

C₂H₅OO

ethylperoxy radical

c2h5oo

897

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

898

C₃H₅OH

Cyclopropanol

cproh

899

C₃H₆O

2-Propen-1-ol

c107186

900

C₃H₆O

Acetone enol

enol

901

C₃H₆O

Oxetane

oxetane

902

C₃H₆O

Propylene oxide

prox

903

CH₃CH₂CHO

Propanal

propanal

904

CH₃COCH₃

Acetone

acetone

905

CH₃COCH₃^-

acetone anion

ch3coch3-

906

C₃H₆S

Thietane

thietane

907

C₃H₆S

Thiirane, methyl-

methiirane

908

CH₃CSCH₃

Thioacetone

ch3csch3

909

C₂H₆O₂

1,2-Ethanediol

ethdiol

910

CH₃OOCH₃

dimethylperoxide

dmp

911

CH₃SOCH₃

Dimethyl sulfoxide

dmso

912

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

913

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

914

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

915

HOCH₂CH₂NH₂

monoethanolamine

mea

916

C₃H₇OH

1-Propanol

proh

917

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

918

CH₃OC₂H₅

Ethane, methoxy-

etome

919

C₃H₇SH

1-Propanethiol

prsh

920

CH₃CHSHCH₃

2-Propanethiol

isoprsh

921

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

922

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

923

Li₂F₂

Lithium fluoride dimer

li2f2

924

Na₂F₂

Sodium Fluoride Dimer

na2f2

925

Na₂Cl₂

Disodium dichloride

na2cl2

926

C₂F₂

difluoroacetylene

c2f2

927

C₂Cl₂

dichloroacetylene

c2cl2

928

FNO₂

Nitryl fluoride

fno2

929

FONO

Nitrosyl hypofluorite

fono

930

ClNO₂

Nitryl chloride

clno2

931

ClONO

chlorine nitrite

clono

932

N₂F₂

(Z)-Difluorodiazene

n2f2_z

933

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

934

CF₂O

Carbonic difluoride

f2co

935

CCl₂O

Phosgene

cl2co

936

Cl₂CS

Thiophosgene

cl2cs

937

BF₃

Borane, trifluoro-

bf3

938

AlF₃

Aluminum trifluoride

alf3

939

BClF₂

Chlorodifluoroborane

bclf2

940

AlF₂Cl

Aluminum chloride difluoride

alclf2

941

ScF₃

Scandium trifluoride

ScF3

942

AlFCl₂

Aluminum dichloride fluoride

alcl2f

943

BCl₃

Borane, trichloro-

bcl3

944

GaF₃

Gallium trifluoride

gaf3

945

AlCl₃

Aluminum trichloride

alcl3

946

GaCl₃

Gallium trichloride

gacl3

947

BBr₃

Boron tribromide

bbr3

948

AlBr₃

Aluminum Bromide

albr3

949

ClO₃

Chlorine trioxide

clo3

950

ClO₃^-

chlorate anion

clo3-

951

BrO₃^-

Bromate anion

bro3-

952

CF₃

Trifluoromethyl radical

cf3

953

SiF₃

Silicon trifluoride radical

sif3

954

CCl₃

Trichloromethyl radical

ccl3

955

SiCl₃

trichlorosilyl radical

sicl3

956

SiCl₃⁺

trichlorosilyl cation

sicl3+

957

CBr₃

tribromomethyl radical

cbr3

958

FOOF

Perfluoroperoxide

foof

959

ClO₂F

Chloryl fluoride

clo2f

960

F₂SO

Thionyl Fluoride

f2so

961

ClOOCl

Dichlorine dioxide

cloocl

962

FSSF

Difluorodisulfane

fssf

963

S₂F₂

Thio-thionyl fluoride

s2f2

964

SOCl₂

thionyl chloride

socl2

965

SSCl₂

Thiothionyl chloride

sscl2

966

SeOCl₂

selenium oxychloride

seocl2

967

PF₃

Phosphorus trifluoride

pf3

968

NCl₃

nitrogen trichloride

ncl3

969

AsF₃

Arsenic trifluoride

asf3

970

PCl₃

Phosphorus trichloride

pcl3

971

SbF₃

Antimony Trifluoride

sbf3

972

AsCl₃

Arsenous trichloride

ascl3

973

SbCl₃

Antimony Trichloride

sbcl3

974

NBr₃

Nitrogen Tribromide

nbr3

975

PBr₃

Phosphorus tribromide

pbr3

976

AsBr₃

Arsenic tribromide

asbr3

977

NI₃

Nitrogen triiodide

ni3

978

PI₃

Phosphorus triiodide

pi3

979

ClSSCl

Disulfur dichloride

s2cl2

980

ClF₃

Chlorine trifluoride

clf3

981

BrF₃

Bromine trifluoride

brf3

982

IF₃

iodone trifluoride

if3

983

HClO₃

Chloric Acid

hclo3

984

CHF₃

Methane, trifluoro-

chf3

985

CHF₂Cl

difluorochloromethane

chf2cl

986

SiHF₃

trifluorosilane

sihf3

987

CHFCl₂

fluorodichloromethane

chfcl2

988

CDCl₃

trichloromethane-d

cdcl3

989

CHCl₃

Chloroform

chcl3

990

SiHCl₃

Trichlorosilane

sihcl3

991

CHFClBr

fluorochlorobromomethane

chfclbr

992

CHF₂I

difluoroiodomethane

chf2i

993

CHBr₂F

dibromofluoromethane

chbr2f

994

CHFClI

fluorochloroiodomethane

chfcli

995

CHCl₂I

dichloroiodomethane

chcl2i

996

CHBr₃

bromoform

chbr3

997

CHI₃

Iodoform

chi3

998

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

999

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

1000

C₂H₂F₂

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

c2h2f2e

1001

C₂H₂F₂

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

c2h2f2z

1002

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

1003

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

1004

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

1005

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

1006

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

1007

CHClCHCl

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

chclchcle

1008

CHClCHCl

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

chclchclz

1009

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

1010

CHBrCHBr

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

chbrchbre

1011

CHBrCHBr

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

chbrchbrz

1012

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

1013

CH₃COF

Acetyl fluoride

ch3cof

1014

CH₂ClCHO

chloroacetaldehyde

ch2clcho

1015

CH₃COCl

Acetyl Chloride

ch3cocl

1016

C₂H₄F₂

1,2-difluoroethane

c2h4f2

1017

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

1018

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

1019

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

1020

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

1021

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

1022

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

1023

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

1024

CH₂CFCH₃

2-fluoropropene

2fpro

1025

CH₂CHCH₂F

Allyl Fluoride

allylf

1026

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

1027

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

1028

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

1029

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

1030

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

1031

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

1032

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

1033

CH₂FCH₂CH₃

1-Fluoropropane

prf1

1034

CH₃CHFCH₃

2-Fluoropropane

prf2

1035

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

1036

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

1037

CH₃CH₂CH₂Br

n-propyl bromide

prbr

1038

CH₃CHBrCH₃

i-propyl bromide

iprbr

1039

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

1040

B₅H₉

pentaborane9

b5h9

1041

C₅H₄

pentatetraene

ptrene

1042

C₅H₅

cyclopentadienyl radical

c5h5

1043

C₅H₅^-

cylopentadienyl anion

c5h5-

1044

C₅H₆

1,3-Cyclopentadiene

c542927

1045

C₅H₆

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

c78808

1046

C₅H₆

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

c2004695

1047

C₅H₆

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

c1574409

1048

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

1049

C₅H₆

Cyclopropylacetylene

c6746947

1050

C₅H₆

Propellane

propellane

1051

C₅H₇

1,3-pentadienyl radical

pdyl

1052

C₅H₇

cyclopentenyl radical

cpyl

1053

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

1054

C₅H₈

1,2-Pentadiene

c591957

1055

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

1056

C₅H₈

1,3-Pentadiene, (E)-

c2004708

1057

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

1058

C₅H₈

1,4-Pentadiene

c591935

1059

C₅H₈

1-pentyne

a1pentyne

1060

C₅H₈

2,3-Pentadiene

c591968

1061

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1062

C₅H₈

Cyclobutane, methylene-

c1120565

1063

C₅H₈

Cyclopentene

c142290

1064

C₅H₈

Ethenylcyclopropane

c693867

1065

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1066

C₅H₁₀

1-Butene, 2-methyl-

c563462

1067

C₅H₁₀

2-Butene, 2-methyl-

c513359

1068

C₅H₁₀

2-Pentene, (E)-

c646048

1069

C₅H₁₀

2-Pentene, (Z)-

c627203

1070

C₅H₁₀

Cyclopentane

c287923

1071

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1072

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1073

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1074

C₅H₁₂

Butane, 2-methyl-

buta2

1075

C₅H₁₂

Pentane

pentane

1076

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1077

Si(CH₃)₄

tetramethylsilane

tms

1078

N₂O₃

Dinitrogen trioxide

n2o3

1079

C₃H₂N₂

Malononitrile

c3h2n2

1080

CH₂N₄

1H-Tetrazole

1htz

1081

C₃H₃N₂

imidazolyl radical

1082

C₃H₃N₂^-

imidizolyl anion

im-

1083

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1084

C₄H₄N

pyrrolide radical

c4h4n

1085

C₄H₄N^-

pyrrolide anion

c4h4n-

1086

C₃H₄N₂

1H-Imidazole

1himidaz

1087

C₃H₄N₂

1H-Pyrazole

1hpyraz

1088

C₃H₄N₂

2H-Imidazole

imid2h

1089

C₃H₄N₂

4H-Imidazole

imid4h

1090

C₄H₅N

(E)-2-Butenenitrile

c627269

1091

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1092

C₄H₅N

2H-pyrrole

pyrrole2

1093

C₄H₅N

3H-pyrrole

pyrrole3

1094

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1095

C₄H₅N

Pyrrole

pyrrole

1096

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1097

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1098

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1099

C₄H₆N⁺

pyrrole, protonated

ppyr

1100

C₃H₆N₂

3-Aminopropionitrile

c151188

1101

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1102

CH₃CH₂CH₂CN

Butanenitrile

c109740

1103

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1104

C₅H₈

Spiropentane

c157404

1105

C₄H₉N

Cyclobutylamine

cbam

1106

C₄H₉N

Pyrrolidine

pyrrolidine

1107

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1108

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1109

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1110

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1111

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1112

NH(C₂H₅)₂

diethylamine

dea

1113

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1114

C₃O₂

Carbon suboxide

c3o2

1115

B₂O₃

diboron trioxide

b2o3

1116

MgCO₃

Magnesium Carbonate

mgco3

1117

BeCO₃

Beryllium Carbonate

beco3

1118

CaCO₃

Calcium Carbonate

caco3

1119

ONONO

Nitrosyl nitrite

onono

1120

PO₄^---

phosphate

po4---

1121

SO₄^--

sulfate

so4--

1122

HOONO₂

peroxy nitric acid

hoono2

1123

HSO₄^-

bisulfate anion

hso4-

1124

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1125

C₃H₂O₂

Propiolic acid

c3h2o2

1126

CHOCOOH

oxo acetic acid

oaa

1127

CHOOCHO

diformyl ether

choocho

1128

H₂SO₄

Sulfuric acid

h2so4

1129

H₂SeO₄

Selenic acid

h2seo4

1130

C₃H₃NO

Isoxazole

isox

1131

C₃H₃NO

Oxazole

oxazole

1132

C₃H₃NS

Thiazole

thiazole

1133

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1134

CH₃NO₃

Methyl nitrate

ch3no3

1135

H₃PO₄

Phosphoric Acid

h3po4

1136

C₄H₄O

Furan

furan

1137

C₄H₄O⁺

Furan cation

furan+

1138

CH₃COCCH

3-butyn-2-one

c1423605

1139

C₄H₄S

Thiophene

furans

1140

C₄H₄Se

selenophene

c4h4se

1141

C₃H₄O₂

β–Propiolactone

beta

1142

C₃H₄O₂

2-Propenoic acid

propenoic2

1143

C₃H₄O₂

Methyl glyoxal

megly

1144

C₃H₄O₂

propanedial

1145

C₃H₄O₂

propenalol

1146

HOCHCCHOH

allenediol

aldiol

1147

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1148

C₂H₄O₃

trioxolane124

triox

1149

HOCH₂COOH

Hydroxyacetic acid

hac

1150

CH₂CHCONH₂

Acrylamide

c79061

1151

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1152

CH₅N₃S

Hydrazinecarbothioamide

c79196

1153

H₂NCH₂COOH

Glycine

glycine

1154

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1155

C₄H₆O

cis-2-butenal

butenal2c

1156

C₄H₆O

Cyclobutanone

cbutone

1157

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1158

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1159

CH₂CHOCHCH₂

Vinyl ether

vinylether

1160

CHOCHCHCH₃

2-Butenal

butenal2

1161

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1162

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1163

CH₂CHSCHCH₂

Divinyl sulfide

divis

1164

C₂H₆N₂O

Urea, methyl-

c598505

1165

C₃H₆O₂

1,3-Dioxolane

dioxolane

1166

CH₃CH₂COOH

Propanoic Acid

propanoic

1167

CH₃COOCH₃

methyl acetate

aame

1168

HCOOC₂H₅

Ethyl formate

faee

1169

C₂H₆O₂S

Dimethyl sulfone

c67710

1170

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1171

C₃H₇NO

dimethylformamide

dmf

1172

C₃H₇NO

Propanamide

propanam

1173

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1174

C₄H₈O

Cyclobutanol

c2919235

1175

C₄H₈O

Furan, tetrahydro-

thf

1176

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1177

CH₃COCH₂CH₃

2-Butanone

buta2one

1178

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1179

CHOCH₂CH₂CH₃

Butanal

butanal

1180

C₄H₈S

Thiophene, tetrahydro-

tht

1181

C₃H₈O₂

1,3-Propanediol

c504632

1182

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1183

C₃H₈O₂

Methane, dimethoxy-

c109875

1184

C₃H₈O₂

Propylene glycol

c57556

1185

C₃H₈S₂

1,3-Propanedithiol

c109808

1186

C₄H₁₀O

1-Butanol

butanol1

1187

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1188

C₄H₁₀O

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

butanol2

1189

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1190

C₄H₁₀O

Ethoxy ethane

etoet

1191

C₄H₁₀O

Methyl propyl ether

meopr

1192

C₄H₁₀O

Propane, 2-methoxy-

c598538

1193

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1194

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1195

C₂H₅SC₂H₅

Diethyl sulfide

etset

1196

C₄H₉SH

1-Butanethiol

bush

1197

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1198

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1199

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1200

FNO₃

Fluorine nitrate

fno3

1201

ClONO₂

Chlorine nitrate

clono2

1202

BrONO₂

Bromine nitrate

brono2

1203

TiCl₄

Titanium tetrachloride

ticl4

1204

ClO₄^-

perchlorate anion

clo4-

1205

BF₄^-

tetrafluoroboron anion

bf4-

1206

ClFO₃

Perchloryl fluoride

clfo3

1207

SO₂F₂

Sulfuryl fluoride

so2f2

1208

SO₂Cl₂

Sulfuryl chloride

so2cl2

1209

F₃NO

Nitrogen trifluoride oxide

f3no

1210

F₃PO

Phosphoryl fluoride

pf3o

1211

Cl₃PO

Phosphoryl chloride

pcl3o

1212

CF₄

Carbon tetrafluoride

cf4

1213

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1214

SiF₄

Silicon tetrafluoride

sif4

1215

CF₂Cl₂

difluorodichloromethane

cf2cl2

1216

TiF₄

Titanium tetrafluoride

tif4

1217

CFCl₃

Trichloromonofluoromethane

cfcl3

1218

CF₃Br

Bromotrifluoromethane

cf3br

1219

GeF₄

Germanium tetrafluoride

gef4

1220

CCl₄

Carbon tetrachloride

ccl4

1221

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1222

SiCl₄

Silane, tetrachloro-

sicl4

1223

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1224

CF₃I

trifluoroiodomethane

cf3i

1225

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1226

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1227

GeCl₄

Germanium Tetrachloride

gecl4

1228

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1229

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1230

CCl₃I

trichloroiodomethane

ccl3i

1231

CFBr₃

fluorotribromomethane

cfbr3

1232

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1233

CBr₃Cl

tribromochloromethane

cbr3cl

1234

CF₂I₂

difluorodiiodomethane

cf2i2

1235

CBr₄

Carbon tetrabromide

cbr4

1236

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1237

SiBr₄

Silicon tetrabromide

sibr4

1238

CBr₃I

tribromoiododmethane

cbr3i

1239

GeBr₄

Germanium tetrabromide

gebr4

1240

CI₄

tetraiodomethane

ci4

1241

SiI₄

silicon tetraiodide

sii4

1242

ClOF₃

Chlorine trifluoride oxide

clof3

1243

SF₄

Sulfur tetrafluoride

sf4

1244

SeF₄

Selenium tetrafluoride

sef4

1245

SCl₄

Sulfur tetrachloride

scl4

1246

C₂HF₃

Trifluoroethylene

c2hf3

1247

CHClCCl₂

Trichloroethylene

chclccl2

1248

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1249

HClO₄

perchloric acid

hclo4

1250

HSO₃F

Fluorosulfonic acid

hso3f

1251

CF₃OH

trifluoromethanol

cf3oh

1252

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1253

CHClCCHCl

1,3-dichloroallene

chclcchcl

1254

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1255

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1256

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1257

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1258

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1259

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1260

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1261

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1262

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1263

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1264

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1265

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1266

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1267

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1268

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1269

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1270

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1271

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1272

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1273

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1274

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1275

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1276

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1277

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1278

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1279

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1280

CH₃CClCHCH₃

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

bute2cl2e

1281

CH₃CClCHCH₃

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

bute2cl2z

1282

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1283

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1284

C₄H₉F

1-fluorobutane

butaf1

1285

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1286

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1287

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1288

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1289

XeF₄

Xenon tetrafluoride

xef4

1290

C₂H₂N₂O

Furazan

furazan

1291

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1292

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1293

C₆H₂

hexatriyne

c6h2

1294

C₆H₄

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

c6h4e

1295

C₆H₄

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

c6h4z

1296

C₆H₄

Benzyne

benzyne

1297

C₆H₅

phenyl

1298

C₆H₅^-

phenyl anion

phenyl-

1299

C₆H₆

Prismane

prismane

1300

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1301

C₆H₆

2,4-Hexadiyne

hexadiyne

1302

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1303

C₆H₆

Benzene

benzene

1304

C₆H₆

Benzvalene

1305

C₆H₆

Dewar Benzene

dewar

1306

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1307

C₆H₆

Trimethylenecycopropane

tmcp

1308

C₆H₆⁺

Benzene cation

c6h6+

1309

C₆H₇⁺

benzene, protonated

c6h7+

1310

C₆H₈

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

c821078

1311

C₆H₈

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

c59660650

1312

C₆H₈

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

hexatri135

1313

C₆H₈

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

hetr234c

1314

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1315

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1316

C₆H₈

3-Methylenecyclopentene

c930267

1317

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1318

C₆H₈

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

c30830207

1319

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1320

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1321

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1322

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1323

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1324

C₆H₁₀

1,5-Hexadiene

c592427

1325

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1326

C₆H₁₀

1-Hexyne

hexyne1

1327

C₆H₁₀

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

hexdi24ee

1328

C₆H₁₀

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

hexdi24ez

1329

C₆H₁₀

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

hexdi24zz

1330

C₆H₁₀

2-Hexyne

c764352

1331

C₆H₁₀

3-Hexyne

hexyne3

1332

C₆H₁₀

cyclohexene

1333

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1334

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1335

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1336

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1337

C₆H₁₂

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

dmcb12t

1338

C₆H₁₂

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

dmcb13t

1339

C₆H₁₂

(E)-2-Hexene

e2hexene

1340

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1341

C₆H₁₂

(E)-hex-3-ene

e3hexene

1342

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1343

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1344

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1345

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1346

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1347

C₆H₁₂

3-methylenepentane

c760214

1348

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1349

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1350

C₆H₁₂

Cyclohexane

cyclohexane

1351

C₆H₁₂

Cyclopentane, methyl-

c96377

1352

C₆H₁₂

Ethylcyclobutane

c4806615

1353

C₆H₁₂

hex-1-ene

hexene1

1354

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1355

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1356

C₆H₁₄

Hexane

hexane

1357

C₆H₁₄

Pentane, 2-methyl-

penta2

1358

C₆H₁₄

Pentane, 3-methyl-

penta3

1359

C₄N₂

2-Butynedinitrile

c4n2

1360

N₃P₃

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

n3p3

1361

C₄H₂N₂

Fumaronitrile

c4h2n2

1362

C₂H₂N₄

sym-tetrazine

ttz

1363

C₃H₃N₃

1,3,5-Triazine

triazine135

1364

CH₃N₅

5-Aminotetrazole

c4418615

1365

C₄H₄N₂

1,3-Diazine

diazine13

1366

C₄H₄N₂

Pyrazine

pyrazine

1367

C₄H₄N₂

Pyridazine

pyridazine

1368

C₄H₄N₂

Succinonitrile

c110612

1369

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1370

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1371

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1372

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1373

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1374

C₅H₅N

Pyridine

pyridine

1375

B₃N₃H₆

borazine

1376

C₆H₆

Fulvene

fulvene

1377

C₅H₆N⁺

Pyridinium

c5h6n

1378

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1379

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1380

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1381

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1382

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1383

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1384

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1385

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1386

C₅H₉N

Pentanenitrile

c110598

1387

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1388

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1389

C₅H₁₁N

Cyclopentanamine

cypentam

1390

C₅H₁₁N

Piperidine

piper

1391

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1392

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1393

Li₂CO₃

Lithium Carbonate

li2co3

1394

Na₂CO₃

Sodium Carbonate

na2co3

1395

C₂O₄^--

oxalate anion

c2o4

1396

MgSO₄

Magnesium Sulfate

mgso4

1397

N₂O₄

Dinitrogen tetroxide

n2o4

1398

C₃H₂O₃

vinylene carbonate

vica

1399

C₂H₂O₄

Oxalic Acid

oxalic

1400

C₂H₃NO₃

Oxamic acid

oxamic

1401

C₄H₄O₂

2(5H)-Furanone

furanone

1402

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1403

C₂H₄N₂O₂

Oxalamide

oxalamide

1404

C₂H₄N₂S₂

Ethanedithioamide

c79403

1405

C₂H₄CO₃

Ethylene carbonate

etco3

1406

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1407

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1408

C₂H₄O₄

Formic acid dimer

fadimer

1409

C₄H₅NO

3-Methylisoxazole

isox3m

1410

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1411

C₄H₅NS

4-Methylthiazole

c693958

1412

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1413

C₅H₆O

2H-Pyran

pyran2

1414

C₅H₆O

2-methylfuran

furan2m

1415

C₅H₆O

3-Methylfuran

furan3m

1416

C₅H₆O

Pentadienal

pdal

1417

C₅H₆S

Thiophene, 2-methyl-

c554143

1418

C₅H₆S

Thiophene, 3-methyl-

c616444

1419

C₄H₆O₂

γ–Butyrolactone

c96480

1420

C₄H₆O₂

2,3-Butanedione

c431038

1421

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1422

C₄H₆O₂

Crotonic Acid

crot

1423

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1424

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1425

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1426

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1427

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1428

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1429

C₄H₆OS

Vinyl sulfoxide

c1115157

1430

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1431

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1432

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1433

C₃H₆O₃

1,3,5-Trioxane

trioxane

1434

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1435

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1436

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1437

C₄H₇NO

2-Pyrrolidinone

c616455

1438

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1439

C₄H₇NO

Methacrylamide

c79390

1440

C₄H₇NO

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

c1120645

1441

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1442

C₃H₇ONO

Propyl nitrite

prono

1443

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1444

CH₃CH(NH₂)COOH

Alanine

alanine

1445

CH₃NHCH₂COOH

Sarcosine

sarcosine

1446

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1447

NH₂COOC₂H₅

Urethane

urethane

1448

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1449

C₅H₈O

Cyclopentanone

c120923

1450

C₅H₈O

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

c1487156

1451

C₅H₈O

Methyl cyclopropyl ketone

c765435

1452

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1453

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1454

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1455

C₄H₈O₂

1,3-Dioxane

dioxan13

1456

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1457

C₄H₈O₂

1,4-Dioxane

dioxan14

1458

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1459

C₄H₈O₂

Ethyl acetate

c141786

1460

C₄H₈OS

s-Ethyl thioacetate

c625605

1461

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1462

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1463

C₄H₉NO

Butanamide

c541355

1464

C₄H₉NO

Propanamide, 2-methyl-

c563837

1465

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1466

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1467

C₅H₁₀O

2-methylbutyraldehyde

2meba

1468

C₅H₁₀O

2-Pentanone

mpk

1469

C₅H₁₀O

3-Pentanone

dek

1470

C₅H₁₀O

Cyclopentanol

c96413

1471

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1472

C₅H₁₀O

Pentanal

pal

1473

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1474

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1475

C₅H₁₀S

Cyclopentanethiol

c1679078

1476

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1477

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1478

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1479

C₄H₁₀O₂

1,3-Butanediol

budiol13

1480

C₄H₁₀O₂

1,4-Butanediol

budiol14

1481

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1482

C₄H₁₀OS

Diethyl sulfoxide

c70291

1483

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1484

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1485

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1486

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1487

C₅H₁₂O

1-Pentanol

pentanol1

1488

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1489

C₅H₁₂O

2-Pentanol

peol2

1490

C₅H₁₂O

3-Pentanol

pentan3ol

1491

C₅H₁₂O

Butane, 1-methoxy-

meobu

1492

C₅H₁₂O

Propane, 1-ethoxy-

proet

1493

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1494

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1495

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1496

C₅H₁₂S

1-Pentanethiol

c110667

1497

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1498

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1499

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1500

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1501

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1502

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1503

C₅H₁₂S

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

c6163640

1504

C₄F₂

difluorobutadiyne

c4f2

1505

ClCOClCO

Oxalyl chloride

oxcl

1506

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1507

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1508

B₂F₄

Diboron tetrafluoride

b2f4

1509

B₂Cl₄

Diboron tetrachloride

b2cl4

1510

C₂F₄

Tetrafluoroethylene

c2f4

1511

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1512

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1513

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1514

CFClCClF

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

cfclcclf

1515

CFClCFCl

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

cfclcfcl

1516

C₂FCl₃

fluorotrichloroethene

c2fcl3

1517

C₂Cl₄

Tetrachloroethylene

c2cl4

1518

C₂Br₄

tetrabromoethene

c2br4

1519

CF₃OF

Trifluoromethylhypofluorite

cf3of

1520

SiF₅^-

silicon pentafluoride anion

sif5-

1521

SOF₄

Sulfur tetrafluoride oxide

sof4

1522

PF₅

Phosphorus pentafluoride

pf5

1523

AsF₅

Arsenic pentafluoride

asf5

1524

PCl₅

Phosphorus pentachloride

pcl5

1525

SF₅⁺

pentafluoro sulfur cation

sf5+

1526

SbCl₅

Antimony pentachloride

sbcl5

1527

BrF₅

bromine pentafluoride

brf5

1528

ClF₅

chlorinepentafluoride

clf5

1529

IF₅

pentafluoroiodine

if5

1530

CF₃CHO

trifluoroacetaldehyde

cf3cho

1531

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1532

CHFClCHClF

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

chfclchclf

1533

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1534

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1535

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1536

CHFClCHFCl

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

chfclchfcl

1537

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1538

CHCl₂CHCl₂

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

chcl2chcl2

1539

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1540

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1541

CF₃COOH

trifluoroacetic acid

cf3cooh

1542

C₄H₃ClO

Furan, 2-chloro

fur2cl

1543

C₄H₃ClO

Furan,3-chloro

fur3cl

1544

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1545

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1546

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1547

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1548

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1549

C₄H₈Cl₂

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

c2211678

1550

C₄H₈Cl₂

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

c4028562

1551

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1552

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1553

C₄H₈O₂

Butanoic acid

bua

1554

C₆H₅CH₂

benzyl radical

benzyl

1555

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1556

C₆H₅CH₃

toluene

1557

C₇H₈

cycloheptatriene

cht

1558

C₇H₈

Norbornadiene

norbor

1559

C₇H₈

Quadricyclane

qucy

1560

C₇H₁₂

Norbornane

nor

1561

C₇H₁₄

cycloheptane

c7h14

1562

C₇H₁₆

2-methylhexane

2mhex

1563

C₇H₁₆

3-methylhexane

hex3m

1564

C₇H₁₆

heptane

1565

CH(CN)₃

tricyanomethane

mecn3

1566

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1567

C₆H₇N

2-Methylpyridine

1568

C₆H₅NH₂

aniline

1569

C₆H₁₃N

cyclohexanamine

cham

1570

C₆H₁₅N

triethylamine

tea

1571

N₂O₅

Dinitrogen pentoxide

n2o5

1572

C₄H₂O₃

Maleic Anhydride

malan

1573

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1574

C₅H₄O₂

furfural

1575

C₆H₅O

phenoxy radical

phenoxy

1576

C₅H₅NO

2(1H)-Pyridinone

c72762006

1577

C₅H₅NO

2(3H)-Pyridinone

c9000048

1578

C₅H₅NO

2(5H)-Pyridinone

c9000037

1579

C₅H₅NO

2-Pyridinol

c109104

1580

C₅H₅NO

3(2H)-Pyridinone

c9000004

1581

C₅H₅NO

3(4H)-Pyridinone

c9000026

1582

C₅H₅NO

3(6H)-Pyridinone

c9000015

1583

C₅H₅NO

3-Pyridinol

c109002

1584

C₅H₅NO

4(1H)-Pryidinone

c9000060

1585

C₅H₅NO

4(3H)-Pryidinone

c9000059

1586

C₅H₅NO

4-Pyridinol

c626642

1587

C₆H₅OH

phenol

1588

C₆H₆O

2,4-Cyclohexadienone

c24599573

1589

C₆H₆O

2,5-Cyclohexadienone

c5664335

1590

C₆H₅SH

Benzenethiol

phsh

1591

HO₂CCHNH₂CH₂OH

Serine

serine

1592

C₅H₈O₂

Acetylacetone

acac

1593

C₄H₈O₂S

Sulfolane

sulfolane

1594

C₇H₁₀

Norbornene

norbornene

1595

CH(C₂H₃)₃

trivinyl methane

tvm

1596

C₆H₁₀O

cyclohexanone

chexo

1597

C₆H₁₂O

hexanal

c6h12o

1598

C₆H₁₂O

Oxepane

oxepane

1599

C₃H₇OC₃H₇

di-n-propyl ether

propr

1600

F₂CCCF₂

tetrafluoroallene

pfa

1601

CF₃COO^-

trifluoro acetate anion

cf3coo-

1602

CF₃COF

trifluoroacetyl fluoride

cf3cof

1603

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1604

PF₆

Hexafluorophosphate neutral

pf6

1605

PF₆^-

Hexafluorophosphate ion

pf6-

1606

SF₆

Sulfur Hexafluoride

sf6

1607

SeF₆

Selenium hexafluoride

sef6

1608

SF₅Cl

sulfur chloropentafluoride

sf5cl

1609

CF₃CHF₂

pentafluoroethane

cf3chf2

1610

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1611

CF₃CHCl₂

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

cf3chcl2

1612

CHCl₂CClF₂

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

chcl2cclf2

1613

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1614

C₆H₅F

Fluorobenzene

bzf

1615

C₆H₅Cl

chlorobenzene

bzcl

1616

C₆H₅Br

bromobenzene

bzbr

1617

C₈H₆

Calicene

calicene

1618

C₆H₅CCH

phenylacetylene

phac

1619

C₈H₆

benzocyclobutadiene

bcbd

1620

C₈H₆

Pentalene

pentalene

1621

C₆H₅CHCH₂

Styrene

styrene

1622

C₈H₈

cubane

1623

C₈H₈

cyclooctatetraene

cot

1624

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1625

CH₃C₆H₄CH₃

meta-xylene

mxylene

1626

CH₃C₆H₄CH₃

paraxylene

pxylene

1627

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1628

C₈H₁₆

cyclooctane

cyclooct

1629

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1630

C₈H₁₈

Octane

c8h18

1631

C₆H₅CN

phenyl cyanide

phcn

1632

C₆H₁₂N₂

Triethylenediamine

ted

1633

C₄O₄^--

squarate dianion

c4o4--

1634

S₄N₄

Tetrasulfur tetranitride

s4n4

1635

S₈

Octasulfur

1636

C₆H₄O₂

parabenzoquinone

pbq

1637

C₄H₄N₂O₂

Uracil

uracil

1638

C₆H₅CHO

benzaldehyde

benzal

1639

C₆H₅OCH₃

Anisole

anisole

1640

C₅H₉NO₂

Proline

proline

1641

C₆H₁₂O₂

Hexanoic acid

hexa

1642

C₄F₄

tetrafluorcyclobutadiene

c4f4

1643

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1644

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1645

CF₂ClCF₂Cl

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

cf2clcf2cl

1646

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1647

CF₂ClCFCl₂

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

cf2clcfcl2

1648

CF₃CCl₃

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

cf3ccl3

1649

C₂F₆

hexafluoroethane

c2f6

1650

C₂Cl₆

hexachloroethane

c2cl6

1651

IF₇

Iodine heptafluoride

if7

1652

C₆H₄F₂

metadifluorobenzene

mdfb

1653

C₆H₄F₂

orthodifluorobenzene

odfb

1654

C₆H₄F₂

1,4-difluorobenzene

pdfb

1655

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1656

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1657

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1658

C₆H₅NO

nitrosobenzene

bzno

1659

C₉H₈

Indene

indene

1660

C₉H₈

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

snt

1661

C₉H₁₂

n-propyl benzene

prbz

1662

C₉H₂₀

Nonane

nonane

1663

C(CN)₄

tetracyanomethane

c5n4

1664

C₅H₄N₄

purine

1665

C₈H₇N

Indole

indole

1666

C₃H₃N₃O₃

cyanuric acid

cyanuric

1667

C₆H₅NO₂

Nitrobenzene

c6h5no2

1668

C₆H₅COOH

benzoic acid

benzo

1669

CH₃COC₆H₅

acetophenone

acph

1670

C₃Cl₃N₃

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

c3cl3n3

1671

C₃F₆

hexafluoropropene

c3f6

1672

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1673

C₈H₁₈O

1-Octanol

octanol

1674

C₁₀H₈

Azulene

azu

1675

C₁₀H₈

naphthalene

naph

1676

C₁₀H₁₀

bullvalene

bullv

1677

C₁₀H₁₆

adamantane

1678

C₆N₄

Tetracyanoethylene

tcne

1679

C₆N₄^-

tetracyanoethylene anion

tcne-

1680

C₁₀H₂₂

Decane

decane

1681

C₄F₆

perfluorobutadiene

c4f6

1682

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1683

C₃F₈

perfluoropropane

c3f8

1684

Fe(CO)₅

Iron pentacarbonyl

ipc

1685

Fe(C₅H₅)₂

ferrocene

fecp2

1686

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1687

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1688

C₁₂H₈

Acenaphthylene

acenaph

1689

C₁₂H₈

biphenylene

biph

1690

C₁₂H₁₀

biphenyl

1691

C₁₂H₁₀

Heptalene

heptalene

1692

C₆H₁₂O₆

Inositol

inositol

1693

C₆F₆

hexafluorobenzene

c6f6

1694

S₂F₁₀

disulphur decafluoride

s2f10

1695

C₁₃H₁₀

Fluorene

fluorene

1696

C₁₄H₁₀

Anthracene

anth

1697

C₁₄H₁₀

Phenanthrene

phenanthrene

1698

C₁₄H₁₄

Bibenzyl

bibenzyl

1699

C₁₂H₁₀N₂

azobenzene

1700

C₆H₅COC₆H₅

benzophenone

1701

C₁₆H₁₀

Pyrene

pyrene

1702

C₁₈H₁₂

Tetracene

tetracene

1703

C₁₉H₁₆

Triphenylmethane

tpm

1704

C₂₄H₁₂

Coronene

coronene

1705

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. 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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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