CCCBDB List of Species with completed calculations

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List of which calculations are completed at ROMP2 /aug-cc-pVDZ

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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
23	B	Boron atom	²P	K_h
24	B	Boron atom	⁴P	K_h
25	B⁺	Boron atom cation	¹S	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	³Π	C_∞v
35	BH^-	boron monohydride anion	⁴Σ	C_∞v
36	ScH⁺	Scandium monohydride cation	²Σ	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	²A₂^"	D_3h
45	AlH₃^-	aluminum trihydride anion		C_3v
46	AlH₃⁺	aluminum trihydride cation	²E	D_3h
47	ScH₃	Scandium trihydride	¹A₁	C_3v
48	BH₄	borohydride	²B₂	C_2v
49	BH₄^-	borohydride anion	¹A₁	T_d
50	C	Carbon atom	³P₀	K_h
51	C^-	Carbon atom anion	²D	K_h
52	C⁺	Carbon atom cation	²P	K_h
53	Si	Silicon atom	³P	K_h
54	Si^-	Silicon atom anion	⁴S	K_h
55	Si⁺	Silicon atom cation	²P	K_h
56	Ge	Germanium atom	³P	K_h
57	Ge^-	Germanium anion	⁴S	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	SiH₃	Silyl radical	²A₁	C_3v
75	SiH₃^-	Silyl anion	¹A₁	C_3v
76	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
77	GeH₃	Germyl radical	²A₁	C_3v
78	GeH₃⁺	germyl cation	¹A₁^'	D_3h
79	N	Nitrogen atom	⁴S	K_h
80	N	Nitrogen atom	²D	K_h
81	N^-	Nitrogen atom anion	³S	K_h
82	N⁺	Nitrogen atom cation	³P	K_h
83	P	Phosphorus atom	⁴S	K_h
84	P^-	Phosphorus atom anion	³P	K_h
85	P⁺	Phosphorus atom cation	³P	K_h
86	V	Vanadium atom	⁴F	K_h
87	V⁺	Vanadium atom cation	⁵D	K_h
88	As	Arsenic atomic	⁴S	K_h
89	As^-	Arsenic anion	³P	K_h
90	PH	phosphorus monohydride	³Σ^-	C_∞v
91	AsH	Arsenic monohydride	³Σ	C_∞v
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	PH₂^-	Phosphino anion	¹A₁	C_2v
95	PH₂⁺	Phosphino cation	¹A₁	C_2v
96	AsH₂	Arsenic dihydride	²A₁	C_2v
97	NH₃^-	Ammonia anion	²A₁	C_3v
98	NH₃⁺	ammonia cation	²A₂^"	D_3h
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	NH₄	Ammonium radical
102	PH₄	Phosphoranyl radical
103	O	Oxygen atom	³S	K_h
104	O^-	Oxygen atom anion	²P	K_h
105	O⁺	Oxygen atom cation	⁴S	K_h
106	S	Sulfur atom	³P	K_h
107	S^-	Sulfur atom anion	²P	K_h
108	S⁺	Sulfur atom cation	⁴S	K_h
109	Se	Selenium atom	³P	K_h
110	Se^-	Selenium atom anion	²P	K_h
111	Se⁺	Selenium atom cation	⁴S	K_h
112	OH	Hydroxyl radical	²Π	C_∞v
113	OH^-	hydroxide anion	¹Σ	C_∞v
114	OH⁺	hydoxyl cation	³Σ	C_∞v
115	HS	Mercapto radical	²Π	C_∞v
116	HS^-	mercapto anion	¹Σ	C_∞v
117	HS⁺	sulfur monohydride cation	³Σ	C_∞v
118	CrH	Chromium hydride	⁶Σ	C_∞v
119	HSe	Selenium monohydride	²Π	C_∞v
120	HSe⁺	selenium monohydride cation	³Σ	C_∞v
121	H₂O^-	water anion	²A₁	C_2v
122	H₂O^-	water anion	²A^'	C_s
123	H₂O⁺	water cation	²B₁	C_2v
124	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
125	H₂Se	Hydrogen selenide	¹A₁	C_2v
126	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
127	H₃S⁺	Sulfonium cation	¹A₁	C_3v
128	F	Fluorine atom	²P	K_h
129	F^-	Fluorine atom anion	¹S	K_h
130	F⁺	Fluorine atom cation	³S	K_h
131	F⁺	Fluorine atom cation	¹D	K_h
132	Cl	Chlorine atom	²P	K_h
133	Cl^-	Chlorine atom anion	¹S	K_h
134	Cl⁺	Chlorine atom cation	³P	K_h
135	Cl⁺	Chlorine atom cation	¹D	K_h
136	Br	Bromine atom	²P	K_h
137	Br^-	Bromine atom anion	¹S	K_h
138	Br⁺	Bromine atom cation	³P	K_h
139	HF^-	hydrogen fluoride anion	²Σ	C_∞v
140	HF⁺	hydrogen fluoride cation	²Π	C_∞v
141	HCl^-	hydrogen chloride anion	²Σ	C_∞v
142	HCl⁺	hydrogen chloride cation	²Π	C_∞v
143	HBr^-	hydrogen bromide anion	²Σ	C_∞v
144	HBr⁺	hydrogen bromide cation	²Π	C_∞v
145	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
146	Ne	Neon atom
147	Ne^-	Neon atom anion	²S	K_h
148	Ne⁺	Neon atom cation	²P	K_h
149	Ar^-	Argon atom anion	²S	K_h
150	Ar⁺	Argon atom cation	²P	K_h
151	Kr	Krypton atom	¹S	K_h
152	Kr⁺	Krypton cation	²P	K_h
153	NeH	neon hydrogen	²Σ	C_∞v
154	ArH⁺	Argon hydride cation	¹Σ	C_∞v
155	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
156	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
157	LiBe	Lithium Beryllium	²Σ	C_∞v
158	LiMg	Lithium magnesium	²Σ	C_∞v
159	NaBe	Sodium Beryllium	²Σ	C_∞v
160	NaMg	Sodium Magnesium	²Σ	C_∞v
161	Be₂	Beryllium diatomic	³Π_g	D_∞h
162	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
163	LiB	Lithium boride	³Π	C_∞v
164	NaAl	Sodium aluminum	¹Σ	C_∞v
165	BeB	Beryllium monoboride	²Π	C_∞v
166	B₂	Boron diatomic	³Σ_g	D_∞h
167	BAl	Boron Aluminum	³Σ	C_∞v
168	BGa	Boron Gallium	³Σ	C_∞v
169	AlGa	Aluminum Gallium	³Σ	C_∞v
170	Ga₂	Gallium diatomic	³P_iu
171	HBBH	Diborane(2)	³Σ_G	D_∞h
172	B₂H₆⁺	Diborane cation
173	LiC	Lithium Carbide	⁴Σ	C_∞v
174	BeC	Beryllium Carbide	³Σ^-	C_∞v
175	BeC	Beryllium Carbide
176	BC	boron monocarbide	⁴Σ^-	C_∞v
177	BC^-	boron monocarbide anion	³Π_u	C_∞v
178	AlC	Aluminum carbide	⁴Σ	C_∞v
179	BSi	Boron silicide	⁴Σ	C_∞v
180	BSi	Boron silicide	²Σ	C_∞v
181	C₂	Carbon diatomic	³Π_u	D_∞h
182	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
183	SiC	silicon monocarbide	³Σ	C_∞v
184	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
185	SiC⁺	silicon monocarbide cation	²Π	C_∞v
186	GeC	Germanium monocarbide	¹Σ	C_∞v
187	SiGe	Silicon Germanium
188	Ge₂	Germanium diatomic	³Σ_g	D_∞h
189	C₂H	Ethynyl radical	²Σ	C_∞v
190	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
191	CCH₂	vinylidene	³B₂	C_2v
192	H₂CC^-	vinylidene anion
193	HCCH^-	acetylene anion
194	HCCH^-	acetylene anion
195	C₂H₃	vinyl	²A^'	C_s
196	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
197	C₂H₄^-	Ethylene anion	²B_2g	D_2h
198	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
199	C₂H₄⁺	Ethylene cation	²B₃	D₂
200	CH₃CH	methylmethylene	³A^"	C_s
201	C₂H₅	Ethyl radical	²A^'	C_s
202	LiN	Lithium Nitride	³Σ	C_∞v
203	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
204	LiP	Lithium monophosphide
205	BeN	Beryllium mononitride	⁴Σ	C_∞v
206	BeN	Beryllium mononitride	²Π	C_∞v
207	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
208	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
209	MgN	Magnesium Nitride
210	MgN	Magnesium Nitride
211	BP	Boron monophosphide	³Π	C_∞v
212	AlP	Aluminum monophosphide	³Σ	C_∞v
213	AlP	Aluminum monophosphide	³Π	C_∞v
214	GaN	Gallium mononitride	³Π	C_∞v
215	GaP	Gallium monophosphide	³Σ	C_∞v
216	GaAs	Gallium arsenide	³Π
217	GaAs	Gallium arsenide	¹Σ
218	BN	boron nitride	³Π	C_∞v
219	CN	Cyano radical	²Σ	C_∞v
220	SiP	Silicon monophosphide	²Π	C_∞v
221	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
222	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
223	N₂	Nitrogen diatomic
224	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
225	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
226	HNB	hydrogen nitrogen boron	²Σ	C_∞v
227	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
228	HNC⁺	hydrogen isocyanide cation
229	HCP⁺	Phosphaethyne cation
230	CNH₂	Aminomethylidyne radical	²B₂	C_2v
231	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
232	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
233	HCNH	methyleneazane	²A^'	CS cis
234	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
235	CH₂NH⁺	Methanimine cation
236	CHNH₂⁺	Aminocarbene cation
237	N₂H₄⁺	hydrazine cation	²A_G	C_2h
238	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
239	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
240	LiO	lithium oxide	²Σ	C_∞v
241	LiO^-	lithium oxide anion	¹Σ	C_∞v
242	LiO^-	lithium oxide anion	³Σ	C_∞v
243	LiO⁺	lithium oxide cation	³Σ	C_∞v
244	LiS	Lithium monosulfide	²Π	C_∞v
245	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
246	NaO	sodium monoxide	²Σ	C_∞v
247	NaS	Sodium sulfide	²Π	C_∞v
248	LiSe	Lithium monoselenide
249	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
250	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
251	BO	boron monoxide	²Σ	C_∞v
252	BO^-	boron monoxide anion	¹Σ	C_∞v
253	ScO	Scandium monoxide	²Σ	C_∞v
254	GaO	Gallium monoxide	²Σ	C_∞v
255	GaS	Gallium monosulfide
256	CO	Carbon monoxide	³Π	C_∞v
257	CO^-	carbon monoxide anion	²Π	C_∞v
258	CO⁺	carbon monoxide cation	²Σ	C_∞v
259	TiO	Titanium monoxide	³Δ	C_∞v
260	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
261	SiSe⁺	Silicon Monoselenide cation
262	NO	Nitric oxide	²Π	C_∞v
263	NO^-	nitric oxide anion	³Σ	C_∞v
264	NS	Mononitrogen monosulfide	²Π	C_∞v
265	NS^-	nitrogen sulfide anion	³Σ	C_∞v
266	PO	Phosphorus monoxide	²Π	C_∞v
267	PS	phosphorus sulfide	²Σ	C_∞v
268	VO	Vanadium monoxide	⁴Σ^-
269	AsO	Arsenic monoxide	²Π	C_∞v
270	NSe	Nitrogen monoselenide	²Π	C_∞v
271	AsS	Arsenic monosulfide	²Π	C_∞v
272	PSe	Phosphorus monoselenide	²Π	C_∞v
273	AsSe	Arsenic monoselenide	²Π	C_∞v
274	O₂	Oxygen diatomic	³Σ_g	D_∞h
275	O₂^-	oxygen diatomic anion	²Π	D_∞h
276	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
277	SO	Sulfur monoxide	³Σ	C_∞v
278	SO	Sulfur monoxide	¹Σ	C_∞v
279	SO⁺	sulfur monoxide cation	²Π	C_∞v
280	S₂	Sulfur diatomic	³Σ_g	D_∞h
281	SeO	Selenium monoxide	³Σ	C_∞v
282	Se₂	Selenium diatomic	³Σ_g	D_∞h
283	BeOH	beryllium monohydroxide	²A^'	C_s
284	COH	Hydroxymethylidyne
285	HCO	Formyl radical	²A^'	C_s
286	HCO^-	formyl anion	¹A^'	C_s
287	HCO⁺	Formyl cation	¹Σ	C_∞v
288	HCS⁺	Thioformyl cation	¹Σ	C_∞v
289	HNO	Nitrosyl hydride	¹A^'	C_s
290	HNO^-	Nitrosyl hydride anion	²A^"	C_s
291	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
292	NOH	Hydroxyimidogen	³A^"	C_s
293	NOH⁺	O-protonated nitric oxide	²A^'	C_s
294	HNS^-	Sulfur imide anion	²A	C_s
295	HO₂	Hydroperoxy radical	²A^"	C_s
296	HO₂^-	Hydroperoxy anion	¹A^'	C_s
297	HO₂⁺	Hydroperoxy cation	³A^"	C_s
298	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
299	SOH	Sulfur Hydroxide
300	SOH⁺	Sulfur Monoxide, protonated
301	HS₂	Thiosulfeno radical	²A^"	C_s
302	H₂CO^-	formaldehyde anion	²A^'	C_s
303	H₂CO^-	formaldehyde anion
304	H₂CO⁺	formaldehyde cation	²B₂	C_2v
305	H₂CS^-	thioformaldehyde anion
306	H₂CS^-	thioformaldehyde anion
307	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
308	H₂NO	nitroxide	²B₁	C_2v
309	H₂NO	nitroxide	²A^'	C_s
310	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
311	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
312	CH₂OH	Hydroxymethyl radical	²A	C₁
313	CH₃O⁺	Methoxy cation	³A₁	C_3v
314	NH₂OH⁺	Hydroxylamine cation
315	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
316	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
317	CH₃SH⁺	Methanethiol cation	²A^"	C_s
318	NH₂OH₂⁺	protonated hydroxylamine
319	NH₃OH⁺	N-protonated hydroxylamine
320	NaF⁺	sodium fluoride cation	²Σ	C_∞v
321	LiF^-	lithium fluoride anion	²Σ	C_∞v
322	LiF⁺	lithium fluoride cation	²Π	C_∞v
323	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
324	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
325	TiCl	Titanium Monochloride	⁴Σ	C_∞v
326	ZnF	Zinc monofluoride	²Σ	C_∞v
327	GaF	Gallium monofluoride	¹Σ	C_∞v
328	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
329	GaCl	Gallium monochloride	¹Σ_G	C_∞v
330	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
331	CF	Fluoromethylidyne	²Π	C_∞v
332	SiF	silicon monofluoride	²Π	C_∞v
333	SiF^-	silicon monofluoride anion	³Σ	C_∞v
334	SiCl	Clorosilylidyne	²Π	C_∞v
335	CBr	Carbon monobromide	²Π	C_∞v
336	GeF	Germanium monofluoride	²Π	C_∞v
337	GeCl	Germanium monochloride	²Π	C_∞v
338	SiBr	Silicon monobromide	²Π	C_∞v
339	SiBr⁺	Silicon monobromide cation
340	NCl	nitrogen monochloride	³Σ	C_∞v
341	NCl^-	nitrogen monochloride anion	²Π	C_∞v
342	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
343	AsF	Arsenic monofluoride	³Σ	C_∞v
344	NBr	nitrogen monobromide	³Σ^-	C_∞v
345	AsCl	Arsenic monochloride	³Σ	C_∞v
346	PBr	Phosphorus monobromide
347	FO	Oxygen monofluoride	²Π	C_∞v
348	ClO	Monochlorine monoxide	²Π	C_∞v
349	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
350	SF	Monosulfur monofluoride	²Π	C_∞v
351	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
352	SCl	sulfur monochloride	²Π	C_∞v
353	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
354	BrO	Bromine monoxide	²Π	C_∞v
355	BrO⁺	Bromine monoxide cation
356	SeF	Selenium monofluoride	²Π	C_∞v
357	SBr	Sulfur monobromide radical
358	SBr⁺	Sulfur monobromide cation
359	SeCl	Selenium monochloride	²Π	C_∞v
360	SeBr	Selenium monobromide
361	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
362	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
363	ClF⁺	clorine monofluoride cation	²Π	C_∞v
364	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
365	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
366	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
367	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
368	HCF	Fluoromethylene	³A^"	C_s
369	HCCl	Chloromethylene	³A^"	C_s
370	CHBr	bromomethylene	³A^"	C_s
371	HOCl⁺	hypochlorous acid cation
372	HOBr⁺	Hypobromous acid cation	²A^"	C_s
373	CH₂Br	bromomethyl radical	²A^'	C_s
374	CH₂Br	bromomethyl radical
375	CH₂F	fluoromethyl radical	²A	C_s
376	CH₂Cl	chloromethyl radical	²A^'	C_s
377	CH₂Cl	chloromethyl radical	²B₁	C_2v
378	CH₃F⁺	methyl fluoride cation
379	CH₃Cl⁺	Methyl chloride cation
380	CH₃Br	methyl bromide	¹A₁	C_3v
381	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
382	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
383	Li₃	Lithium trimer	²B₂	C_2v
384	C₃	carbon trimer	¹A₁	C_2v
385	C₃H₃	cyclopropenyl radical	²A^'	C_s
386	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
387	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
388	CH₃CHCH	1-propenyl radical	²A^'	C_s
389	C₃H₇	n-Propyl radical	²A^"	C₁
390	CH₃CHCH₃	Isopropyl radical	²A	C₂
391	LiCN	lithium cyanide	¹Σ	C*V LiCN
392	ZnCN	Zinc monocyanide	²Σ	C_∞v
393	ZnNC	Zinc isocyanide	²Σ	C_∞v
394	CNN	Diazocarbene
395	NCN	Cyanoimidogen	³Σ_g	D_∞h
396	N₃	azide radical	²Π_g	D_∞h
397	N₃⁺	azide cation	³Σ_g	D_∞h
398	N₃⁺	azide cation	³Σ	C_∞v
399	HCCN	cyanomethylene	³A^"	C_s
400	HCCN	cyanomethylene
401	HN₃	hydrogen azide	¹A^'	C_s
402	HN₃⁺	Hydrazoic acid cation
403	CH₃CN^-	acetonitrile anion	²E	C_3v
404	CH₃CN^-	acetonitrile anion	²A^'	C_s
405	HCNCH₂⁺	2H-Azirine cation
406	CH₂CHNH	vinylazine	²A^"	CS cis
407	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
408	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
409	LiO₂	Lithium dioxide
410	NaO₂	Sodium superoxide
411	CCO	Dicarbon monoxide	³Σ	C_∞v
412	NCO	isocyanato radical	²Π	C_∞v
413	SCN	thiocyanato radical	²Π	C_∞v
414	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
415	N₂O^-	Nitrous oxide anion	²A^'	C_s
416	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
417	CO₂^-	Carbon dioxide anion	²A₁	C_2v
418	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
419	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
420	CS₂^-	Carbon disulfide anion	²A₁	C_2v
421	NO₂	Nitrogen dioxide	²A₁	C_2v
422	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
423	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
424	NSO	sulfinyl amidogen
425	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
426	SNO	Nitrogen oxide sulfide
427	AsO₂	Aresenic dioxide	²A₁	C_2v
428	O₃⁺	Ozone cation	²A₁	C_2v
429	SO₂	Sulfur dioxide	¹A₁	C_2v
430	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
431	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
432	S₃^-	Sulfur trimer anion	²B₁	C_2v
433	S₃⁺	Sulfur trimer cation	²B₂	C_2v
434	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
435	HCCO	ketenyl radical	²Π	C_∞v
436	HCCO	ketenyl radical	²A^"	C_s
437	HCOO	formate neutral radical	²A^'	C_s
438	HOCO	Hydrocarboxyl radical	¹A^'	cis
439	HOCO	Hydrocarboxyl radical	¹A^'	trans
440	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
441	HNO₂⁺	nitrous acid cation	²A^'	C_s
442	CH₂CO⁺	Ketene cation	²B₁	C_2v
443	Be(OH)₂	Beryllium hydroxide
444	CH₂CHO	Vinyloxy radical	²A^"	C_s
445	CH₂OOH	CH2OOH radical	²A	C₁
446	C₂H₄O⁺	ethylene oxide cation
447	CH₃CHO⁺	acetaldehyde cation
448	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
449	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
450	CH₃CH₂O	Ethoxy radical	²A^'	C_s
451	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
452	CH₃OCH₂	methoxymethyl radical	²A	C₁
453	CH₃SCH₃⁺	dimethyl sulfide cation
454	CuF₂	Copper difluoride	²Π_g	D_∞h
455	FCO	Carbonyl fluoride	²A^'	C_s
456	ClCO	carbonyl monochloride	²A^'	C_s
457	BF₂	Boron difluoride radical	²A₁	C_2v
458	CF₂	Difluoromethylene	³B₁	C_2v
459	CF₂^-	Difluoromethylene anion	²B₁	C_2v
460	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
461	SiF₂	Silicon difluoride	³B₁	C_2v
462	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
463	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
464	CBr₂	dibromomethylene	³B₁	C_2v
465	FOO⁺	Fluorine dioxide cation
466	ClOO⁺	chloroperoxy cation	¹A^'	C_s
467	OClO	Chlorine dioxide	²B₁	D_∞h
468	OClO^-	Chlorine dioxide anion	¹A^'	C_s
469	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
470	ClSO	Sulfur chloride oxide	²A^"	C_s
471	BrOO	Bromine dioxide
472	OBrO	Bromine dioxide radical	²B₁	C_2v
473	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
474	PF₂	Phosphorus difluoride
475	SF₂^-	sulfur difluoride anion	²A^'	C_s
476	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
477	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
478	HFCO⁺	formyl fluoride cation	²A^'	C_s
479	CHCl₂	dichloromethyl radical	²B₁	C_2v
480	CHCl₂	dichloromethyl radical	²A^'	C_s
481	CHF₂	difluoromethyl radical	²A	C_s
482	CHFCl	Chlorofluoromethyl radical
483	CHBr₂	dibromomethyl radical
484	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
485	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
486	CHClCH₃	1-chloroethyl radical	²A	C₁
487	C₄	Carbon tetramer	³Σ_g	D_∞h
488	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
489	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
490	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
491	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
492	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
493	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
494	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
495	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
496	HCO₃^-	bicarbonate anion
497	C₂H₂O₂	Ethanedial	¹A_g	C_2h
498	CH₃COCH₂	Acetonyl radical	²A^"	C_s
499	CH₃COCH₃^-	acetone anion	²A^'	C_s
500	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h

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

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

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

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

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

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

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

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

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃⁺

Phosphine cation

²A₁

C_3v

100

AsH₃⁺

Arsine cation

²A₁

C_3v

101

NH₄

Ammonium radical

102

PH₄

Phosphoranyl radical

103

Oxygen atom

³S

K_h

104

O^-

Oxygen atom anion

²P

K_h

105

O⁺

Oxygen atom cation

⁴S

K_h

106

Sulfur atom

³P

K_h

107

S^-

Sulfur atom anion

²P

K_h

108

S⁺

Sulfur atom cation

⁴S

K_h

109

Selenium atom

³P

K_h

110

Se^-

Selenium atom anion

²P

K_h

111

Se⁺

Selenium atom cation

⁴S

K_h

112

Hydroxyl radical

²Π

C_∞v

113

OH^-

hydroxide anion

¹Σ

C_∞v

114

OH⁺

hydoxyl cation

³Σ

C_∞v

115

Mercapto radical

²Π

C_∞v

116

HS^-

mercapto anion

¹Σ

C_∞v

117

HS⁺

sulfur monohydride cation

³Σ

C_∞v

118

CrH

Chromium hydride

⁶Σ

C_∞v

119

HSe

Selenium monohydride

²Π

C_∞v

120

HSe⁺

selenium monohydride cation

³Σ

C_∞v

121

H₂O^-

water anion

²A₁

C_2v

122

H₂O^-

water anion

²A^'

C_s

123

H₂O⁺

water cation

²B₁

C_2v

124

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

125

H₂Se

Hydrogen selenide

¹A₁

C_2v

126

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

127

H₃S⁺

Sulfonium cation

¹A₁

C_3v

128

Fluorine atom

²P

K_h

129

F^-

Fluorine atom anion

¹S

K_h

130

F⁺

Fluorine atom cation

³S

K_h

131

F⁺

Fluorine atom cation

¹D

K_h

132

Chlorine atom

²P

K_h

133

Cl^-

Chlorine atom anion

¹S

K_h

134

Cl⁺

Chlorine atom cation

³P

K_h

135

Cl⁺

Chlorine atom cation

¹D

K_h

136

Bromine atom

²P

K_h

137

Br^-

Bromine atom anion

¹S

K_h

138

Br⁺

Bromine atom cation

³P

K_h

139

HF^-

hydrogen fluoride anion

²Σ

C_∞v

140

HF⁺

hydrogen fluoride cation

²Π

C_∞v

141

HCl^-

hydrogen chloride anion

²Σ

C_∞v

142

HCl⁺

hydrogen chloride cation

²Π

C_∞v

143

HBr^-

hydrogen bromide anion

²Σ

C_∞v

144

HBr⁺

hydrogen bromide cation

²Π

C_∞v

145

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

146

Neon atom

147

Ne^-

Neon atom anion

²S

K_h

148

Ne⁺

Neon atom cation

²P

K_h

149

Ar^-

Argon atom anion

²S

K_h

150

Ar⁺

Argon atom cation

²P

K_h

151

Krypton atom

¹S

K_h

152

Kr⁺

Krypton cation

²P

K_h

153

NeH

neon hydrogen

²Σ

C_∞v

154

ArH⁺

Argon hydride cation

¹Σ

C_∞v

155

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

156

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

157

LiBe

Lithium Beryllium

²Σ

C_∞v

158

LiMg

Lithium magnesium

²Σ

C_∞v

159

NaBe

Sodium Beryllium

²Σ

C_∞v

160

NaMg

Sodium Magnesium

²Σ

C_∞v

161

Be₂

Beryllium diatomic

³Π_g

D_∞h

162

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

163

LiB

Lithium boride

³Π

C_∞v

164

NaAl

Sodium aluminum

¹Σ

C_∞v

165

BeB

Beryllium monoboride

²Π

C_∞v

166

B₂

Boron diatomic

³Σ_g

D_∞h

167

BAl

Boron Aluminum

³Σ

C_∞v

168

BGa

Boron Gallium

³Σ

C_∞v

169

AlGa

Aluminum Gallium

³Σ

C_∞v

170

Ga₂

Gallium diatomic

³P_iu

171

HBBH

Diborane(2)

³Σ_G

D_∞h

172

B₂H₆⁺

Diborane cation

173

LiC

Lithium Carbide

⁴Σ

C_∞v

174

BeC

Beryllium Carbide

³Σ^-

C_∞v

175

BeC

Beryllium Carbide

176

boron monocarbide

⁴Σ^-

C_∞v

177

BC^-

boron monocarbide anion

³Π_u

C_∞v

178

AlC

Aluminum carbide

⁴Σ

C_∞v

179

BSi

Boron silicide

⁴Σ

C_∞v

180

BSi

Boron silicide

²Σ

C_∞v

181

C₂

Carbon diatomic

³Π_u

D_∞h

182

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

183

SiC

silicon monocarbide

³Σ

C_∞v

184

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

185

SiC⁺

silicon monocarbide cation

²Π

C_∞v

186

GeC

Germanium monocarbide

¹Σ

C_∞v

187

SiGe

Silicon Germanium

188

Ge₂

Germanium diatomic

³Σ_g

D_∞h

189

C₂H

Ethynyl radical

²Σ

C_∞v

190

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

191

CCH₂

vinylidene

³B₂

C_2v

192

H₂CC^-

vinylidene anion

193

HCCH^-

acetylene anion

194

HCCH^-

acetylene anion

195

C₂H₃

vinyl

²A^'

C_s

196

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

197

C₂H₄^-

Ethylene anion

²B_2g

D_2h

198

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

199

C₂H₄⁺

Ethylene cation

²B₃

D₂

200

CH₃CH

methylmethylene

³A^"

C_s

201

C₂H₅

Ethyl radical

²A^'

C_s

202

LiN

Lithium Nitride

³Σ

C_∞v

203

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

204

LiP

Lithium monophosphide

205

BeN

Beryllium mononitride

⁴Σ

C_∞v

206

BeN

Beryllium mononitride

²Π

C_∞v

207

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

208

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

209

MgN

Magnesium Nitride

210

MgN

Magnesium Nitride

211

Boron monophosphide

³Π

C_∞v

212

AlP

Aluminum monophosphide

³Σ

C_∞v

213

AlP

Aluminum monophosphide

³Π

C_∞v

214

GaN

Gallium mononitride

³Π

C_∞v

215

GaP

Gallium monophosphide

³Σ

C_∞v

216

GaAs

Gallium arsenide

³Π

217

GaAs

Gallium arsenide

¹Σ

218

boron nitride

³Π

C_∞v

219

Cyano radical

²Σ

C_∞v

220

SiP

Silicon monophosphide

²Π

C_∞v

221

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

222

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

223

N₂

Nitrogen diatomic

224

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

225

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

226

HNB

hydrogen nitrogen boron

²Σ

C_∞v

227

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

228

HNC⁺

hydrogen isocyanide cation

229

HCP⁺

Phosphaethyne cation

230

CNH₂

Aminomethylidyne radical

²B₂

C_2v

231

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

232

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

233

HCNH

methyleneazane

²A^'

CS cis

234

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

235

CH₂NH⁺

Methanimine cation

236

CHNH₂⁺

Aminocarbene cation

237

N₂H₄⁺

hydrazine cation

²A_G

C_2h

238

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

239

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

240

LiO

lithium oxide

²Σ

C_∞v

241

LiO^-

lithium oxide anion

¹Σ

C_∞v

242

LiO^-

lithium oxide anion

³Σ

C_∞v

243

LiO⁺

lithium oxide cation

³Σ

C_∞v

244

LiS

Lithium monosulfide

²Π

C_∞v

245

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

246

NaO

sodium monoxide

²Σ

C_∞v

247

NaS

Sodium sulfide

²Π

C_∞v

248

LiSe

Lithium monoselenide

249

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

250

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

251

boron monoxide

²Σ

C_∞v

252

BO^-

boron monoxide anion

¹Σ

C_∞v

253

ScO

Scandium monoxide

²Σ

C_∞v

254

GaO

Gallium monoxide

²Σ

C_∞v

255

GaS

Gallium monosulfide

256

Carbon monoxide

³Π

C_∞v

257

CO^-

carbon monoxide anion

²Π

C_∞v

258

CO⁺

carbon monoxide cation

²Σ

C_∞v

259

TiO

Titanium monoxide

³Δ

C_∞v

260

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

261

SiSe⁺

Silicon Monoselenide cation

262

Nitric oxide

²Π

C_∞v

263

NO^-

nitric oxide anion

³Σ

C_∞v

264

Mononitrogen monosulfide

²Π

C_∞v

265

NS^-

nitrogen sulfide anion

³Σ

C_∞v

266

Phosphorus monoxide

²Π

C_∞v

267

phosphorus sulfide

²Σ

C_∞v

268

Vanadium monoxide

⁴Σ^-

269

AsO

Arsenic monoxide

²Π

C_∞v

270

NSe

Nitrogen monoselenide

²Π

C_∞v

271

AsS

Arsenic monosulfide

²Π

C_∞v

272

PSe

Phosphorus monoselenide

²Π

C_∞v

273

AsSe

Arsenic monoselenide

²Π

C_∞v

274

O₂

Oxygen diatomic

³Σ_g

D_∞h

275

O₂^-

oxygen diatomic anion

²Π

D_∞h

276

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

277

Sulfur monoxide

³Σ

C_∞v

278

Sulfur monoxide

¹Σ

C_∞v

279

SO⁺

sulfur monoxide cation

²Π

C_∞v

280

S₂

Sulfur diatomic

³Σ_g

D_∞h

281

SeO

Selenium monoxide

³Σ

C_∞v

282

Se₂

Selenium diatomic

³Σ_g

D_∞h

283

BeOH

beryllium monohydroxide

²A^'

C_s

284

COH

Hydroxymethylidyne

285

HCO

Formyl radical

²A^'

C_s

286

HCO^-

formyl anion

¹A^'

C_s

287

HCO⁺

Formyl cation

¹Σ

C_∞v

288

HCS⁺

Thioformyl cation

¹Σ

C_∞v

289

HNO

Nitrosyl hydride

¹A^'

C_s

290

HNO^-

Nitrosyl hydride anion

²A^"

C_s

291

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

292

NOH

Hydroxyimidogen

³A^"

C_s

293

NOH⁺

O-protonated nitric oxide

²A^'

C_s

294

HNS^-

Sulfur imide anion

²A

C_s

295

HO₂

Hydroperoxy radical

²A^"

C_s

296

HO₂^-

Hydroperoxy anion

¹A^'

C_s

297

HO₂⁺

Hydroperoxy cation

³A^"

C_s

298

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

299

SOH

Sulfur Hydroxide

300

SOH⁺

Sulfur Monoxide, protonated

301

HS₂

Thiosulfeno radical

²A^"

C_s

302

H₂CO^-

formaldehyde anion

²A^'

C_s

303

H₂CO^-

formaldehyde anion

304

H₂CO⁺

formaldehyde cation

²B₂

C_2v

305

H₂CS^-

thioformaldehyde anion

306

H₂CS^-

thioformaldehyde anion

307

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

308

H₂NO

nitroxide

²B₁

C_2v

309

H₂NO

nitroxide

²A^'

C_s

310

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

311

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

312

CH₂OH

Hydroxymethyl radical

²A

C₁

313

CH₃O⁺

Methoxy cation

³A₁

C_3v

314

NH₂OH⁺

Hydroxylamine cation

315

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

316

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

317

CH₃SH⁺

Methanethiol cation

²A^"

C_s

318

NH₂OH₂⁺

protonated hydroxylamine

319

NH₃OH⁺

N-protonated hydroxylamine

320

NaF⁺

sodium fluoride cation

²Σ

C_∞v

321

LiF^-

lithium fluoride anion

²Σ

C_∞v

322

LiF⁺

lithium fluoride cation

²Π

C_∞v

323

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

324

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

325

TiCl

Titanium Monochloride

⁴Σ

C_∞v

326

ZnF

Zinc monofluoride

²Σ

C_∞v

327

GaF

Gallium monofluoride

¹Σ

C_∞v

328

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

329

GaCl

Gallium monochloride

¹Σ_G

C_∞v

330

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

331

Fluoromethylidyne

²Π

C_∞v

332

SiF

silicon monofluoride

²Π

C_∞v

333

SiF^-

silicon monofluoride anion

³Σ

C_∞v

334

SiCl

Clorosilylidyne

²Π

C_∞v

335

CBr

Carbon monobromide

²Π

C_∞v

336

GeF

Germanium monofluoride

²Π

C_∞v

337

GeCl

Germanium monochloride

²Π

C_∞v

338

SiBr

Silicon monobromide

²Π

C_∞v

339

SiBr⁺

Silicon monobromide cation

340

NCl

nitrogen monochloride

³Σ

C_∞v

341

NCl^-

nitrogen monochloride anion

²Π

C_∞v

342

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

343

AsF

Arsenic monofluoride

³Σ

C_∞v

344

NBr

nitrogen monobromide

³Σ^-

C_∞v

345

AsCl

Arsenic monochloride

³Σ

C_∞v

346

PBr

Phosphorus monobromide

347

Oxygen monofluoride

²Π

C_∞v

348

ClO

Monochlorine monoxide

²Π

C_∞v

349

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

350

Monosulfur monofluoride

²Π

C_∞v

351

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

352

SCl

sulfur monochloride

²Π

C_∞v

353

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

354

BrO

Bromine monoxide

²Π

C_∞v

355

BrO⁺

Bromine monoxide cation

356

SeF

Selenium monofluoride

²Π

C_∞v

357

SBr

Sulfur monobromide radical

358

SBr⁺

Sulfur monobromide cation

359

SeCl

Selenium monochloride

²Π

C_∞v

360

SeBr

Selenium monobromide

361

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

362

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

363

ClF⁺

clorine monofluoride cation

²Π

C_∞v

364

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

365

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

366

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

367

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

368

HCF

Fluoromethylene

³A^"

C_s

369

HCCl

Chloromethylene

³A^"

C_s

370

CHBr

bromomethylene

³A^"

C_s

371

HOCl⁺

hypochlorous acid cation

372

HOBr⁺

Hypobromous acid cation

²A^"

C_s

373

CH₂Br

bromomethyl radical

²A^'

C_s

374

CH₂Br

bromomethyl radical

375

CH₂F

fluoromethyl radical

²A

C_s

376

CH₂Cl

chloromethyl radical

²A^'

C_s

377

CH₂Cl

chloromethyl radical

²B₁

C_2v

378

CH₃F⁺

methyl fluoride cation

379

CH₃Cl⁺

Methyl chloride cation

380

CH₃Br

methyl bromide

¹A₁

C_3v

381

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

382

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

383

Li₃

Lithium trimer

²B₂

C_2v

384

C₃

carbon trimer

¹A₁

C_2v

385

C₃H₃

cyclopropenyl radical

²A^'

C_s

386

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

387

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

388

CH₃CHCH

1-propenyl radical

²A^'

C_s

389

C₃H₇

n-Propyl radical

²A^"

C₁

390

CH₃CHCH₃

Isopropyl radical

²A

C₂

391

LiCN

lithium cyanide

¹Σ

C*V LiCN

392

ZnCN

Zinc monocyanide

²Σ

C_∞v

393

ZnNC

Zinc isocyanide

²Σ

C_∞v

394

CNN

Diazocarbene

395

NCN

Cyanoimidogen

³Σ_g

D_∞h

396

N₃

azide radical

²Π_g

D_∞h

397

N₃⁺

azide cation

³Σ_g

D_∞h

398

N₃⁺

azide cation

³Σ

C_∞v

399

HCCN

cyanomethylene

³A^"

C_s

400

HCCN

cyanomethylene

401

HN₃

hydrogen azide

¹A^'

C_s

402

HN₃⁺

Hydrazoic acid cation

403

CH₃CN^-

acetonitrile anion

²E

C_3v

404

CH₃CN^-

acetonitrile anion

²A^'

C_s

405

HCNCH₂⁺

2H-Azirine cation

406

CH₂CHNH

vinylazine

²A^"

CS cis

407

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

408

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

409

LiO₂

Lithium dioxide

410

NaO₂

Sodium superoxide

411

CCO

Dicarbon monoxide

³Σ

C_∞v

412

NCO

isocyanato radical

²Π

C_∞v

413

SCN

thiocyanato radical

²Π

C_∞v

414

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

415

N₂O^-

Nitrous oxide anion

²A^'

C_s

416

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

417

CO₂^-

Carbon dioxide anion

²A₁

C_2v

418

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

419

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

420

CS₂^-

Carbon disulfide anion

²A₁

C_2v

421

NO₂

Nitrogen dioxide

²A₁

C_2v

422

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

423

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

424

NSO

sulfinyl amidogen

425

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

426

SNO

Nitrogen oxide sulfide

427

AsO₂

Aresenic dioxide

²A₁

C_2v

428

O₃⁺

Ozone cation

²A₁

C_2v

429

SO₂

Sulfur dioxide

¹A₁

C_2v

430

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

431

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

432

S₃^-

Sulfur trimer anion

²B₁

C_2v

433

S₃⁺

Sulfur trimer cation

²B₂

C_2v

434

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

435

HCCO

ketenyl radical

²Π

C_∞v

436

HCCO

ketenyl radical

²A^"

C_s

437

HCOO

formate neutral radical

²A^'

C_s

438

HOCO

Hydrocarboxyl radical

¹A^'

cis

439

HOCO

Hydrocarboxyl radical

¹A^'

trans

440

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

441

HNO₂⁺

nitrous acid cation

²A^'

C_s

442

CH₂CO⁺

Ketene cation

²B₁

C_2v

443

Be(OH)₂

Beryllium hydroxide

444

CH₂CHO

Vinyloxy radical

²A^"

C_s

445

CH₂OOH

CH2OOH radical

²A

C₁

446

C₂H₄O⁺

ethylene oxide cation

447

CH₃CHO⁺

acetaldehyde cation

448

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

449

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

450

CH₃CH₂O

Ethoxy radical

²A^'

C_s

451

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

452

CH₃OCH₂

methoxymethyl radical

²A

C₁

453

CH₃SCH₃⁺

dimethyl sulfide cation

454

CuF₂

Copper difluoride

²Π_g

D_∞h

455

FCO

Carbonyl fluoride

²A^'

C_s

456

ClCO

carbonyl monochloride

²A^'

C_s

457

BF₂

Boron difluoride radical

²A₁

C_2v

458

CF₂

Difluoromethylene

³B₁

C_2v

459

CF₂^-

Difluoromethylene anion

²B₁

C_2v

460

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

461

SiF₂

Silicon difluoride

³B₁

C_2v

462

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

463

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

464

CBr₂

dibromomethylene

³B₁

C_2v

465

FOO⁺

Fluorine dioxide cation

466

ClOO⁺

chloroperoxy cation

¹A^'

C_s

467

OClO

Chlorine dioxide

²B₁

D_∞h

468

OClO^-

Chlorine dioxide anion

¹A^'

C_s

469

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

470

ClSO

Sulfur chloride oxide

²A^"

C_s

471

BrOO

Bromine dioxide

472

OBrO

Bromine dioxide radical

²B₁

C_2v

473

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

474

PF₂

Phosphorus difluoride

475

SF₂^-

sulfur difluoride anion

²A^'

C_s

476

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

477

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

478

HFCO⁺

formyl fluoride cation

²A^'

C_s

479

CHCl₂

dichloromethyl radical

²B₁

C_2v

480

CHCl₂

dichloromethyl radical

²A^'

C_s

481

CHF₂

difluoromethyl radical

²A

C_s

482

CHFCl

Chlorofluoromethyl radical

483

CHBr₂

dibromomethyl radical

484

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

485

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

486

CHClCH₃

1-chloroethyl radical

²A

C₁

487

C₄

Carbon tetramer

³Σ_g

D_∞h

488

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

489

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

490

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

491

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

492

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

493

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

494

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

495

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

496

HCO₃^-

bicarbonate anion

497

C₂H₂O₂

Ethanedial

¹A_g

C_2h

498

CH₃COCH₂

Acetonyl radical

²A^"

C_s

499

CH₃COCH₃^-

acetone anion

²A^'

C_s

500

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

501

ClONO

chlorine nitrite

¹A^'

CS cis

502

CF₂O⁺

Carbonic difluoride cation

503

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

504

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

505

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

506

BF₃⁺

boron trifluoride cation

507

BCl₃⁺

Boron Trichloride cation

508

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

509

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

510

CF₂Cl

difluorochloromethyl radical

511

SiF₃

Silicon trifluoride radical

²A₁

C_3v

512

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

513

CFCl₂

dichlorofluoromethyl radical

514

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

515

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

516

CBr₃

tribromomethyl radical

517

NF₃

Nitrogen trifluoride

¹A₁

C_3v

518

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

519

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

520

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

521

SF₃

Sulfur trifluoride

²A^'

C_s

522

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

523

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

524

C₄H₄N

pyrrolide radical

²A₂

C_2v

525

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

526

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

527

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

528

C₆H₈

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

¹A^'

C_2h

529

SF₅

Sulfur pentafluoride

²A₁

C_4v

530

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

531

C₆H₅O

phenoxy radical

²B₁

C_2v

532

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

533

C₆H₅CHO

benzaldehyde

¹A^'

C_s

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	GaH	Gallium monohydride	gah
57	BH₂	boron dihydride	bh2
58	BH₂⁺	Boron dihydride cation	bh2+
59	AlH₂	aluminum dihydride	alh2
60	BH₃	boron trihydride	bh3
61	BH₃^-	boron trihydride anion	bh3-
62	AlH₃	aluminum trihydride	alh3
63	GaH₃	Gallium trihydride	gah3
64	AlH₄^-	Aluminum tetrahydride anion	alh4-
65	C^-	Carbon atom anion	c-
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	Ge⁺	Germanium cation	ge+
70	Sn	Tin atom	sn
71	Sn⁺	Tin cation	sn+
72	CH^-	methylidyne anion	ch-
73	CH⁺	Methylidyne cation	ch+
74	SiH⁺	silicon monohydride cation	sih+
75	GeH⁺	Germaniun monohyrdide cation	geh+
76	SiH₂	silicon dihydride	sih2
77	CH₃⁺	methyl cation	ch3+
78	CD₄	methane-d4	cd4
79	CH₂D₂	methane-d2	ch2d2
80	CH₃D	methane-d	ch3d
81	CH₄	Methane	ch4
82	CH₄^-	Methane anion	ch4-
83	CH₄⁺	Methane cation	ch4+
84	CHD₃	methane-d3	chd3
85	SiH₂D₂	silane-d2	sih2d2
86	SiH₄	Silane	sih4
87	GeH₄	Germane	geh4
88	SnH₄	Stannane	snh4
89	SiH₅⁺	Silane, protonated	sih5+
90	Sb	Antimony atom	sb
91	NH	Imidogen	nh
92	NH^-	Imidogen anion	nh-
93	NH⁺	imidogen cation	nh+
94	PH^-	phosphorus monohydride anion	ph-
95	PH⁺	phosphorus monohydride cation	ph+
96	AsH⁺	Arsenic monohydride cation	ash+
97	SbH	Antimony monohydride	sbh
98	ND₂	Amidogen-d2	nd2
99	NH₂^-	amino anion	nh2-
100	PH₂	Phosphino radical	ph2
101	AsH₂⁺	Arsenic dihydride cation	ash2+
102	ND₃	Ammonia-d3	nd3
103	NH₃	Ammonia	nh3
104	PH₃	Phosphine	ph3
105	AsH₃	Arsine	ash3
106	SbH₃	Stibine	sbh3
107	AsH₄⁺	Arsonium	ash4+
108	NH₄⁺	ammonium cation	nh4+
109	PH₄⁺	phosphonium cation	ph4+
110	Cr	Chromium atom	cr
111	Te	Tellurium atom	te
112	Te⁺	Tellurium atom cation	te+
113	DO	Hydroxyl-d	od
114	DS	Mercapto-d	ds
115	HSe^-	selenium monohydride anion	hse-
116	TeH	Telluryl radical	teh
117	D₂O	Deuterium oxide	d2o
118	H₂O	Water	h2o
119	HDO	Water-d1	hdo
120	D₂S	Hydrogen sulfide-d2	d2s
121	H₂S	Hydrogen sulfide	h2s
122	H₂Te	Hydrogen Telluride	h2te
123	H₃O⁺	hydronium cation	h3o+
124	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
125	Mn	Manganese atom	mn
126	I	Iodine atom	iodine
127	I^-	Iodine atom anion	iodine-
128	I⁺	Iodine atom cation	iodine+
129	DF	Hydrofluoric acid-d	df
130	HF	Hydrogen fluoride	hf
131	DCl	Hydrochloric acid-d	dcl
132	HCl	Hydrogen chloride	hcl
133	HBr	hydrogen bromide	hbr
134	HI	Hydrogen iodide	hi
135	HI⁺	Hydrogen iodide cation	hi+
136	H₂F⁺	dihydrogen fluoride cation	h2f+
137	H₂Br⁺	protonated hydrogen bromide	h2br+
138	H₂I⁺	Iodonium	h2i+
139	Ne	Neon atom	ne
140	Ar	Argon atom	ar
141	Fe	Iron atom	fe
142	Xe	Xenon atom	xe
143	HeLi⁺	Helium Lithium cation	heli+
144	NeH⁺	neon hydrogen cation	neh+
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	B₂^-	Boron diatomic anion	b2-
170	Al₂	Aluminum diatomic	al2
171	Al₂^-	aluminum diatomic anion	al2-
172	Al₂⁺	aluminum diatomic cation	al2+
173	LiBH₄	Lithium borohydride	libh4
174	B₂H₄	Diborane(4) D2d	b2h4
175	HBHHBH	Diborane(4) C2V	hbhhbh
176	B₂H₆	Diborane	b2h6
177	Al₂H₆	dialane	al2h6
178	Ga₂H₆	digallane	ga2h6
179	CaC	Calcium monocarbide	cac
180	BC⁺	boron monocarbide cation	bc+
181	C₂	Carbon diatomic	c2
182	C₂^-	carbon diatomic anion	c2-
183	Si₂	Silicon diatomic	si2
184	Si₂^-	silcon diatomic anion	si2-
185	Si₂⁺	silcon diatomic cation	si2+
186	C₂H^-	Ethynyl anion	c2h-
187	C₂H⁺	Ethynyl cation	c2h+
188	ZnCH₂	Zinc methylene	znch2
189	C₂H₂	Acetylene	c2h2
190	CCH₂	vinylidene	vinylidene
191	Si₂H₂	disilyne	si2h2
192	CH₃Li	methyl lithium	ch3li
193	CuCH₃	monomethyl copper	cuch3
194	ZnCH₃	Zinc monomethyl	znch3
195	CH₂BH	methyleneborane	ch2bh
196	C₂H₃^-	vinyl anion	c2h3-
197	C₂H₄	Ethylene	c2h4
198	Si₂H₄	Disilene	si2h4
199	CH₃BH₂	methylborane	ch3bh2
200	C₂H₅^-	Ethyl anion	c2h5-
201	C₂H₅⁺	Ethyl cation	c2h5+
202	C₂H₆	Ethane	c2h6
203	CH₃SiH₃	methyl silane	ch3sih3
204	Si₂H₆	disilane	si2h6
205	GeH₃CH₃	methyl germane	geh3ch3
206	C₂H₇⁺	Ethane, protonated	c2h7+
207	BeN⁺	Beryllium mononitride cation	ben+
208	BN^-	boron nitride anion	bn-
209	AlN^-	aluminum mononitride anion	aln-
210	AlN⁺	aluminum mononitride cation	aln+
211	BN⁺	boron nitride cation	bn+
212	AlN	Aluminum nitride	aln
213	CN^-	cyanide anion	cn-
214	CN⁺	Cyano cation	cn+
215	CP	Carbon monophosphide	cp
216	CP^-	carbon monophosphide anion	cp-
217	CP⁺	carbon monophosphide cation	cp+
218	SiN	Silicon nitride	sin
219	SiN^-	silicon mononitride anion	sin-
220	SiN⁺	silicon mononitride cation	sin+
221	TiN	Titanium mononitride	tin
222	N₂	Nitrogen diatomic	n2
223	PN	Phosphorus mononitride	pn
224	PN^-	phosphorus nitride anion	pn-
225	PN⁺	phosphorus nitride cation	pn+
226	P₂	Phosphorus diatomic	p2
227	P₂^-	phosphorus diatomic anion	p2-
228	P₂⁺	phosphorus diatomic cation	p2+
229	AsN	Arsenic mononitride	asn
230	AsP	Arsenic monophosphide	asp
231	SbN	Antimony nitride	sbn
232	As₂	Arsenic diatomic	as2
233	HNC	hydrogen isocyanide	hnc
234	HCN	Hydrogen cyanide	hcn
235	HCN^-	Hydrogen cyanide anion	hcn-
236	HCP	Phosphaethyne	hcp
237	NNH	Dinitrogen monohydride	nnh
238	NNH⁺	Dinitrogen monohydride cation	nnh+
239	HPO	Hydrogen phosphorus oxide	hpo
240	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
241	LiNH₂	lithium amide	linh2
242	HBNH	Boranimine	hbnh
243	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
244	HCNH⁺	N-protonated HCN	hcnh+
245	H₂NN	Isodiazene	h2nn
246	N₂H₂	(E)-diazene	n2h2
247	N₂H₂	(Z)-Diazene	n2h2z
248	CH₂NH	Methanimine	ch3n
249	CHNH₂	aminomethylene	chnh2
250	CH₂PH	Phosphaethene	ch3p
251	BH₂NH₂	Boranamine	bh2nh2
252	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
253	N₂H₄	Hydrazine	n2h4
254	P₂H₄	Diphosphine	p2h4
255	CH₃NH₂	methyl amine	ch3nh2
256	CH₃PH₂	Methyl phosphine	ch3ph2
257	SiH₃NH₂	Silane, amino	sih3nh2
258	N₂H₅⁺	protonated hydrazine	n2h5+
259	BH₃PH₃	borane phosphine	bh3ph3
260	BH₃NH₃	borane ammonia	bh3nh3
261	CH₃NH₃⁺	protonated methylamine	ch3nh3+
262	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
263	NH₃NH₃	Ammonia Dimer	nh3nh3
264	N₂H₇⁺	ammonia ammonium dimer	n2h7+
265	NaO^-	sodium oxide anion	nao-
266	NaO⁺	sodium oxide cation	nao+
267	KO	Potassium monoxide	ko
268	KO⁺	Potassium monoxide cation	ko+
269	CuO	Copper Monoxide	cuo
270	BeO	beryllium oxide	beo
271	BeS	beryllium sulfide	bes
272	MgO	magnesium oxide	mgo
273	MgO^-	magnesium oxide anion	mgo-
274	MgO⁺	magnesium oxide cation	mgo+
275	CaO	Calcium monoxide	cao
276	MgS	magnesium sulfide	mgs
277	MgS^-	magnesium sulfide anion	mgs-
278	MgS⁺	magnesium sulfide cation	mgs+
279	CaS	Calcium sulfide	cas
280	ZnO	zinc monoxide	zno
281	ZnS	Zinc sulfide	zns
282	BeS^-	Beryllium monosulfide anion	bes-
283	BeS⁺	Beryllium monosulfide cation	bes+
284	AlO	Aluminum monoxide	alo
285	AlO^-	Aluminum monoxide anion	alo-
286	AlO⁺	aluminum monoxide cation	alo+
287	BS	boron sulfide	bs
288	BS^-	boron monosulfide anion	bs-
289	BS⁺	boron monosulfide cation	bs+
290	AlS	Aluminum sulfide	als
291	AlS^-	aluminum monosulfide anion	als-
292	AlS⁺	aluminum monosulfide cation	als+
293	BO⁺	boron monoxide cation	bo+
294	CO	Carbon monoxide	co
295	CS	carbon monosulfide	cs
296	CS^-	carbon monosulfide anion	cs-
297	CS⁺	carbon monosulfide cation	cs+
298	SiO	Silicon monoxide	sio
299	SiO^-	silicon monoxide anion	sio-
300	SiO⁺	silicon monoxide cation	sio+
301	SiS	silicon monosulfide	sis
302	SiS^-	silicon monosulfide anion	sis-
303	SiS⁺	silicon monosulfide cation	sis+
304	CSe	Carbon monoselenide	cse
305	CSe^-	Carbon monoselenide anion	cse-
306	CSe⁺	Carbon monoselenide cation	cse+
307	GeO	Germanium monoxide	geo
308	GeS	Germanium monosulfide	ges
309	SiSe	Silicon Monoselenide	sise
310	GeSe	Germanium monoselenide	gese
311	NO⁺	nitric oxide cation	no+
312	NS⁺	nitrogen sulfide cation	ns+
313	PO^-	phosphorus monoxide anion	po-
314	PO⁺	phosphorus monoxide cation	po+
315	PS^-	phosphorus monosulfide anion	ps-
316	PS⁺	phosphorus monosulfide cation	ps+
317	O₂^--	dioxygen dianion	o2--
318	SO^-	sulfur monoxide anion	so-
319	S₂^-	sulfur diatomic anion	s2-
320	S₂⁺	sulfur diatomic cation	s2+
321	SeO^-	selenium monoxide anion	seo-
322	SeO⁺	selenium monoxide cation	seo+
323	SeS	Selenium monosulfide	ses
324	SeS^-	selenium monosulfide anion	ses-
325	SeS⁺	selenium monosulfide cation	ses+
326	TeO	Tellurium monoxide	teo
327	Se₂^-	selenium diatomic anion	se2-
328	Se₂⁺	selenium diatomic cation	se2+
329	Te₂	Tellurium diatomic	te2
330	LiOH	lithium hydroxide	lioh
331	NaOH	sodium hydroxide	naoh
332	KOH	Potassium hydroxide	koh
333	MgOH	magnesium hydroxide	mgoh
334	CaOH	Calcium monohydroxide	caoh
335	HBO	Boron hydride oxide	hbo
336	HBS	hydrogen boron sulfide	hbs
337	COH⁺	Carbon Monoxide, protonated	coh+
338	HCS	Thioformyl radical	hcs
339	HCS^-	Thioformyl anion	hcs-
340	HNS	Sulfur imide	hns
341	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
342	H₂CO	Formaldehyde	h2co
343	HOCH	hydroxycarbene	hoch
344	H₂CS	Thioformaldehyde	h2cs
345	H₂CSe	Selenoformaldehyde	h2cse
346	H₂O₂	Hydrogen peroxide	h2o2
347	H₂OO	water oxide	h2oo
348	HOSH	hydrogen thioperoxide	hosh
349	H₂S₂	Disulfane	h2s2
350	H₂Se₂	hydrogen diselenide	h2se2
351	CH₂OH⁺	hydroxymethyl cation	ch2oh+
352	CH₃O	Methoxy radical	ch3o
353	CH₃O^-	methoxy anion	ch3o-
354	CH₃S	thiomethoxy	ch3s
355	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
356	NH₂OH	hydroxylamine	nh2oh
357	NH₃O	Ammonia Oxide	nh3o
358	H₂POH	Phosphinous acid	h2poh
359	H₃PO	Phosphine oxide	h3po
360	NH₂SH	Thiohydroxylamine	nh2sh
361	NH₃S	sulfidoazane	nh3s
362	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
363	CH₃OH	Methyl alcohol	ch3oh
364	CH₃SH	Methanethiol	ch3sh
365	SiH₃OH	silanol	sih3oh
366	CH₃SeH	Methane selenol	ch3seh
367	H₂OH₂O	water dimer	h2oh2o
368	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
369	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
370	H₂ONH₃	Water Ammonia Dimer	h2onh3
371	H₅O₂⁺	Dihydroxonium ion	h5o2+
372	LiF	lithium fluoride	lif
373	LiCl	lithium chloride	licl
374	LiCl^-	lithium chloride anion	licl-
375	LiCl⁺	lithium chloride cation	licl+
376	NaF	sodium fluoride	naf
377	NaF^-	sodium fluoride anion	naf-
378	KF	Potassium Fluoride	kf
379	NaCl	Sodium Chloride	nacl
380	NaCl^-	sodium chloride anion	nacl-
381	NaCl⁺	sodium chloride cation	nacl+
382	KCl	Potassium Chloride	kcl
383	CuF	Copper monofluoride	cuf
384	LiBr	Lithium Bromide	libr
385	LiBr^-	lithium bromide anion	libr-
386	LiBr⁺	lithium bromide cation	libr+
387	CuCl	Copper monochloride	cucl
388	NaBr	Sodium Bromide	nabr
389	NaBr^-	sodium bromide anion	nabr-
390	NaBr⁺	sodium bromide cation	nabr+
391	KBr	Potassium Bromide	kbr
392	LiI	Lithium Iodide	lii
393	NaI	Sodium Iodide	nai
394	KI	Potassium Iodide	ki
395	BeF	Beryllium monofluoride	bef
396	BeCl	beryllium monochloride	becl
397	MgF	Magnesium monofluoride	mgf
398	MgF^-	magnesium fluoride anion	mgf-
399	MgF⁺	magnesium fluoride cation	mgf+
400	CaF	Calcium monofluoride	caf
401	MgCl	magnesium monochloride	mgcl
402	MgCl^-	magnesium monochloride anion	mgcl-
403	MgCl⁺	magnesium monochloride cation	mgcl+
404	CaCl	calcium monochloride	cacl
405	ZnF^-	Zinc monofluoride anion	znf-
406	ZnF⁺	Zinc monofluoride cation	znf+
407	ZnCl	Zinc monochloride	zncl
408	CaBr	Calcium monobromide	cabr
409	BeCl^-	beryllium monochloride anion	becl-
410	BeCl⁺	beryllium monochloride cation	becl+
411	BF	Boron monofluoride	bf
412	BF^-	Boron monofluoride anion	bf-
413	BF⁺	Boron monofluoride cation	bf+
414	AlF	Aluminum monofluoride	alf
415	AlF^-	Aluminum monofluoride anion	alf-
416	AlF⁺	Aluminum monofluoride cation	alf+
417	BCl	boron monochloride	bcl
418	BCl^-	boron monochloride anion	bcl-
419	BCl⁺	boron monochloride cation	bcl+
420	AlCl	Aluminum monochloride	alcl
421	AlCl^-	aluminum monochloride anion	alcl-
422	AlCl⁺	aluminum monochloride cation	alcl+
423	ScF	Scandium monofluoride	scf
424	BBr	Boron monobromide	bbr
425	AlBr	Aluminum monobromide	albr
426	AlI	Aluminum monoiodide	ali
427	GaBr	Gallium monobromide	gabr
428	CF^-	carbon monofluoride anion	cf-
429	CF⁺	carbon monofluoride cation	cf+
430	CCl	carbon monochloride	ccl
431	CCl^-	carbon monochloride anion	ccl-
432	CCl⁺	carbon monochloride cation	ccl+
433	SiF⁺	silicon monofluoride cation	sif+
434	SiCl^-	silicon monochloride anion	sicl-
435	SiCl⁺	silicon monochloride cation	sicl+
436	GeF⁺	Germanium monofluoride cation	gef+
437	GeCl⁺	Germanium monochloride cation	gecl+
438	NF	nitrogen fluoride	nf
439	NF^-	nitrogen monofluorine anion	nf-
440	NF⁺	nitrogen monofluoirde cation	nf+
441	PF	phosphorus monofluoride	pf
442	PF^-	phosphorus monofluoride anion	pf-
443	PF⁺	phosphorus monofluoride cation	pf+
444	PCl	phosphorus chloride	pcl
445	PCl^-	phosphorus monochloride anion	pcl-
446	PCl⁺	phosphorus monochloride cation	pcl+
447	SbF	Antimony monofluoride	sbf
448	SbCl	Antimony monochloride	sbcl
449	FO^-	flourine oxide anion	fo-
450	FO⁺	fluorine monoxide cation	fo+
451	ClO^-	chlorine monoxide anion	clo-
452	SF^-	sulfur monofluoride anion	sf-
453	SCl^-	sulfur monochloride anion	scl-
454	BrO^-	Bromine monoxide anion	bro-
455	IO	Iodine monoxide	io
456	BrCl	Bromine monochloride	brcl
457	F₂	Fluorine diatomic	f2
458	ClF	Chlorine monofluoride	clf
459	ClF^-	clorine monofluoride anion	clf-
460	Cl₂	Chlorine diatomic	cl2
461	BrF	Bromine monofluoride	brf
462	BrF^-	bromine fluoride anion	brf-
463	BrF⁺	bromine fluoride cation	brf+
464	BrCl^-	bromine chloride anion	brcl-
465	BrCl⁺	bromine chloride cation	brcl+
466	IF	Iodine monofluoride	if
467	Br₂	Bromine diatomic	br2
468	ICl	Iodine monochloride	icl
469	IBr	Iodine monobromide	ibr
470	I₂	Iodine diatomic	i2
471	I₂⁺	Iodine diatomic cation	i2+
472	HCF	Fluoromethylene	hcf
473	HCCl	Chloromethylene	hccl
474	HSiF	fluorosilylene	hsif
475	HSiCl	Chlorosilylene	hsicl
476	HSiBr	monobromosilylene	hsibr
477	CHBr	bromomethylene	chbr
478	HOF	Hypofluorous acid	hfo
479	DOCl	Hypochlorous acid-d	docl
480	HOCl	hypochlorous acid	hocl
481	HOBr	Hypobromous acid	hobr
482	HOI	Hypoiodous acid	hoi
483	F₂H⁺	Fluorine, protonated	f2h+
484	FHF	Hydrogen difluoride	fhf
485	FHF^-	Hydrogen difluoride anion	fhf-
486	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
487	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
488	Cl₂H⁺	Chlorine, protonated	cl2h+
489	CH₂F⁺	fluoromethyl cation	ch2f+
490	CH₂Cl⁺	chloromethyl cation	ch2cl+
491	NH₂F	monofluoroamine	nh2f
492	NH₂Cl	chloramine	nh2cl
493	H₂F₂	Hydrogen fluoride dimer	h2f2
494	CD₃F	methylfluoride-d3	cd3f
495	CH₃F	Methyl fluoride	ch3f
496	CD₃Cl	methyl chloride d3	cd3cl
497	CH₃Cl	Methyl chloride	ch3cl
498	SiH₃F	monofluorosilane	sih3f
499	SiH₃Cl	chlorosilane	sih3cl
500	GeH₃F	monofluorogermane	geh3f

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

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

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+

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂

silicon dihydride

sih2

CH₃⁺

methyl cation

ch3+

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+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

100

PH₂

Phosphino radical

ph2

101

AsH₂⁺

Arsenic dihydride cation

ash2+

102

ND₃

Ammonia-d3

nd3

103

NH₃

Ammonia

nh3

104

PH₃

Phosphine

ph3

105

AsH₃

Arsine

ash3

106

SbH₃

Stibine

sbh3

107

AsH₄⁺

Arsonium

ash4+

108

NH₄⁺

ammonium cation

nh4+

109

PH₄⁺

phosphonium cation

ph4+

110

Chromium atom

111

Tellurium atom

112

Te⁺

Tellurium atom cation

te+

113

Hydroxyl-d

114

Mercapto-d

115

HSe^-

selenium monohydride anion

hse-

116

TeH

Telluryl radical

teh

117

D₂O

Deuterium oxide

d2o

118

H₂O

Water

h2o

119

HDO

Water-d1

hdo

120

D₂S

Hydrogen sulfide-d2

d2s

121

H₂S

Hydrogen sulfide

h2s

122

H₂Te

Hydrogen Telluride

h2te

123

H₃O⁺

hydronium cation

h3o+

124

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

125

Manganese atom

126

Iodine atom

iodine

127

I^-

Iodine atom anion

iodine-

128

I⁺

Iodine atom cation

iodine+

129

Hydrofluoric acid-d

130

Hydrogen fluoride

131

DCl

Hydrochloric acid-d

dcl

132

HCl

Hydrogen chloride

hcl

133

HBr

hydrogen bromide

hbr

134

Hydrogen iodide

135

HI⁺

Hydrogen iodide cation

hi+

136

H₂F⁺

dihydrogen fluoride cation

h2f+

137

H₂Br⁺

protonated hydrogen bromide

h2br+

138

H₂I⁺

Iodonium

h2i+

139

Neon atom

140

Argon atom

141

Iron atom

142

Xenon atom

143

HeLi⁺

Helium Lithium cation

heli+

144

NeH⁺

neon hydrogen cation

neh+

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

B₂^-

Boron diatomic anion

b2-

170

Al₂

Aluminum diatomic

al2

171

Al₂^-

aluminum diatomic anion

al2-

172

Al₂⁺

aluminum diatomic cation

al2+

173

LiBH₄

Lithium borohydride

libh4

174

B₂H₄

Diborane(4) D2d

b2h4

175

HBHHBH

Diborane(4) C2V

hbhhbh

176

B₂H₆

Diborane

b2h6

177

Al₂H₆

dialane

al2h6

178

Ga₂H₆

digallane

ga2h6

179

CaC

Calcium monocarbide

cac

180

BC⁺

boron monocarbide cation

bc+

181

C₂

Carbon diatomic

182

C₂^-

carbon diatomic anion

c2-

183

Si₂

Silicon diatomic

si2

184

Si₂^-

silcon diatomic anion

si2-

185

Si₂⁺

silcon diatomic cation

si2+

186

C₂H^-

Ethynyl anion

c2h-

187

C₂H⁺

Ethynyl cation

c2h+

188

ZnCH₂

Zinc methylene

znch2

189

C₂H₂

Acetylene

c2h2

190

CCH₂

vinylidene

191

Si₂H₂

disilyne

si2h2

192

CH₃Li

methyl lithium

ch3li

193

CuCH₃

monomethyl copper

cuch3

194

ZnCH₃

Zinc monomethyl

znch3

195

CH₂BH

methyleneborane

ch2bh

196

C₂H₃^-

vinyl anion

c2h3-

197

C₂H₄

Ethylene

c2h4

198

Si₂H₄

Disilene

si2h4

199

CH₃BH₂

methylborane

ch3bh2

200

C₂H₅^-

Ethyl anion

c2h5-

201

C₂H₅⁺

Ethyl cation

c2h5+

202

C₂H₆

Ethane

c2h6

203

CH₃SiH₃

methyl silane

ch3sih3

204

Si₂H₆

disilane

si2h6

205

GeH₃CH₃

methyl germane

geh3ch3

206

C₂H₇⁺

Ethane, protonated

c2h7+

207

BeN⁺

Beryllium mononitride cation

ben+

208

BN^-

boron nitride anion

bn-

209

AlN^-

aluminum mononitride anion

aln-

210

AlN⁺

aluminum mononitride cation

aln+

211

BN⁺

boron nitride cation

bn+

212

AlN

Aluminum nitride

aln

213

CN^-

cyanide anion

cn-

214

CN⁺

Cyano cation

cn+

215

Carbon monophosphide

216

CP^-

carbon monophosphide anion

cp-

217

CP⁺

carbon monophosphide cation

cp+

218

SiN

Silicon nitride

sin

219

SiN^-

silicon mononitride anion

sin-

220

SiN⁺

silicon mononitride cation

sin+

221

TiN

Titanium mononitride

tin

222

N₂

Nitrogen diatomic

223

Phosphorus mononitride

224

PN^-

phosphorus nitride anion

pn-

225

PN⁺

phosphorus nitride cation

pn+

226

P₂

Phosphorus diatomic

227

P₂^-

phosphorus diatomic anion

p2-

228

P₂⁺

phosphorus diatomic cation

p2+

229

AsN

Arsenic mononitride

asn

230

AsP

Arsenic monophosphide

asp

231

SbN

Antimony nitride

sbn

232

As₂

Arsenic diatomic

as2

233

HNC

hydrogen isocyanide

hnc

234

HCN

Hydrogen cyanide

hcn

235

HCN^-

Hydrogen cyanide anion

hcn-

236

HCP

Phosphaethyne

hcp

237

NNH

Dinitrogen monohydride

nnh

238

NNH⁺

Dinitrogen monohydride cation

nnh+

239

HPO

Hydrogen phosphorus oxide

hpo

240

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

241

LiNH₂

lithium amide

linh2

242

HBNH

Boranimine

hbnh

243

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

244

HCNH⁺

N-protonated HCN

hcnh+

245

H₂NN

Isodiazene

h2nn

246

N₂H₂

(E)-diazene

n2h2

247

N₂H₂

(Z)-Diazene

n2h2z

248

CH₂NH

Methanimine

ch3n

249

CHNH₂

aminomethylene

chnh2

250

CH₂PH

Phosphaethene

ch3p

251

BH₂NH₂

Boranamine

bh2nh2

252

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

253

N₂H₄

Hydrazine

n2h4

254

P₂H₄

Diphosphine

p2h4

255

CH₃NH₂

methyl amine

ch3nh2

256

CH₃PH₂

Methyl phosphine

ch3ph2

257

SiH₃NH₂

Silane, amino

sih3nh2

258

N₂H₅⁺

protonated hydrazine

n2h5+

259

BH₃PH₃

borane phosphine

bh3ph3

260

BH₃NH₃

borane ammonia

bh3nh3

261

CH₃NH₃⁺

protonated methylamine

ch3nh3+

262

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

263

NH₃NH₃

Ammonia Dimer

nh3nh3

264

N₂H₇⁺

ammonia ammonium dimer

n2h7+

265

NaO^-

sodium oxide anion

nao-

266

NaO⁺

sodium oxide cation

nao+

267

Potassium monoxide

268

KO⁺

Potassium monoxide cation

ko+

269

CuO

Copper Monoxide

cuo

270

BeO

beryllium oxide

beo

271

BeS

beryllium sulfide

bes

272

MgO

magnesium oxide

mgo

273

MgO^-

magnesium oxide anion

mgo-

274

MgO⁺

magnesium oxide cation

mgo+

275

CaO

Calcium monoxide

cao

276

MgS

magnesium sulfide

mgs

277

MgS^-

magnesium sulfide anion

mgs-

278

MgS⁺

magnesium sulfide cation

mgs+

279

CaS

Calcium sulfide

cas

280

ZnO

zinc monoxide

zno

281

ZnS

Zinc sulfide

zns

282

BeS^-

Beryllium monosulfide anion

bes-

283

BeS⁺

Beryllium monosulfide cation

bes+

284

AlO

Aluminum monoxide

alo

285

AlO^-

Aluminum monoxide anion

alo-

286

AlO⁺

aluminum monoxide cation

alo+

287

boron sulfide

288

BS^-

boron monosulfide anion

bs-

289

BS⁺

boron monosulfide cation

bs+

290

AlS

Aluminum sulfide

als

291

AlS^-

aluminum monosulfide anion

als-

292

AlS⁺

aluminum monosulfide cation

als+

293

BO⁺

boron monoxide cation

bo+

294

Carbon monoxide

295

carbon monosulfide

296

CS^-

carbon monosulfide anion

cs-

297

CS⁺

carbon monosulfide cation

cs+

298

SiO

Silicon monoxide

sio

299

SiO^-

silicon monoxide anion

sio-

300

SiO⁺

silicon monoxide cation

sio+

301

SiS

silicon monosulfide

sis

302

SiS^-

silicon monosulfide anion

sis-

303

SiS⁺

silicon monosulfide cation

sis+

304

CSe

Carbon monoselenide

cse

305

CSe^-

Carbon monoselenide anion

cse-

306

CSe⁺

Carbon monoselenide cation

cse+

307

GeO

Germanium monoxide

geo

308

GeS

Germanium monosulfide

ges

309

SiSe

Silicon Monoselenide

sise

310

GeSe

Germanium monoselenide

gese

311

NO⁺

nitric oxide cation

no+

312

NS⁺

nitrogen sulfide cation

ns+

313

PO^-

phosphorus monoxide anion

po-

314

PO⁺

phosphorus monoxide cation

po+

315

PS^-

phosphorus monosulfide anion

ps-

316

PS⁺

phosphorus monosulfide cation

ps+

317

O₂^--

dioxygen dianion

o2--

318

SO^-

sulfur monoxide anion

so-

319

S₂^-

sulfur diatomic anion

s2-

320

S₂⁺

sulfur diatomic cation

s2+

321

SeO^-

selenium monoxide anion

seo-

322

SeO⁺

selenium monoxide cation

seo+

323

SeS

Selenium monosulfide

ses

324

SeS^-

selenium monosulfide anion

ses-

325

SeS⁺

selenium monosulfide cation

ses+

326

TeO

Tellurium monoxide

teo

327

Se₂^-

selenium diatomic anion

se2-

328

Se₂⁺

selenium diatomic cation

se2+

329

Te₂

Tellurium diatomic

te2

330

LiOH

lithium hydroxide

lioh

331

NaOH

sodium hydroxide

naoh

332

KOH

Potassium hydroxide

koh

333

MgOH

magnesium hydroxide

mgoh

334

CaOH

Calcium monohydroxide

caoh

335

HBO

Boron hydride oxide

hbo

336

HBS

hydrogen boron sulfide

hbs

337

COH⁺

Carbon Monoxide, protonated

coh+

338

HCS

Thioformyl radical

hcs

339

HCS^-

Thioformyl anion

hcs-

340

HNS

Sulfur imide

hns

341

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

342

H₂CO

Formaldehyde

h2co

343

HOCH

hydroxycarbene

hoch

344

H₂CS

Thioformaldehyde

h2cs

345

H₂CSe

Selenoformaldehyde

h2cse

346

H₂O₂

Hydrogen peroxide

h2o2

347

H₂OO

water oxide

h2oo

348

HOSH

hydrogen thioperoxide

hosh

349

H₂S₂

Disulfane

h2s2

350

H₂Se₂

hydrogen diselenide

h2se2

351

CH₂OH⁺

hydroxymethyl cation

ch2oh+

352

CH₃O

Methoxy radical

ch3o

353

CH₃O^-

methoxy anion

ch3o-

354

CH₃S

thiomethoxy

ch3s

355

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

356

NH₂OH

hydroxylamine

nh2oh

357

NH₃O

Ammonia Oxide

nh3o

358

H₂POH

Phosphinous acid

h2poh

359

H₃PO

Phosphine oxide

h3po

360

NH₂SH

Thiohydroxylamine

nh2sh

361

NH₃S

sulfidoazane

nh3s

362

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

363

CH₃OH

Methyl alcohol

ch3oh

364

CH₃SH

Methanethiol

ch3sh

365

SiH₃OH

silanol

sih3oh

366

CH₃SeH

Methane selenol

ch3seh

367

H₂OH₂O

water dimer

h2oh2o

368

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

369

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

370

H₂ONH₃

Water Ammonia Dimer

h2onh3

371

H₅O₂⁺

Dihydroxonium ion

h5o2+

372

LiF

lithium fluoride

lif

373

LiCl

lithium chloride

licl

374

LiCl^-

lithium chloride anion

licl-

375

LiCl⁺

lithium chloride cation

licl+

376

NaF

sodium fluoride

naf

377

NaF^-

sodium fluoride anion

naf-

378

Potassium Fluoride

379

NaCl

Sodium Chloride

nacl

380

NaCl^-

sodium chloride anion

nacl-

381

NaCl⁺

sodium chloride cation

nacl+

382

KCl

Potassium Chloride

kcl

383

CuF

Copper monofluoride

cuf

384

LiBr

Lithium Bromide

libr

385

LiBr^-

lithium bromide anion

libr-

386

LiBr⁺

lithium bromide cation

libr+

387

CuCl

Copper monochloride

cucl

388

NaBr

Sodium Bromide

nabr

389

NaBr^-

sodium bromide anion

nabr-

390

NaBr⁺

sodium bromide cation

nabr+

391

KBr

Potassium Bromide

kbr

392

LiI

Lithium Iodide

lii

393

NaI

Sodium Iodide

nai

394

Potassium Iodide

395

BeF

Beryllium monofluoride

bef

396

BeCl

beryllium monochloride

becl

397

MgF

Magnesium monofluoride

mgf

398

MgF^-

magnesium fluoride anion

mgf-

399

MgF⁺

magnesium fluoride cation

mgf+

400

CaF

Calcium monofluoride

caf

401

MgCl

magnesium monochloride

mgcl

402

MgCl^-

magnesium monochloride anion

mgcl-

403

MgCl⁺

magnesium monochloride cation

mgcl+

404

CaCl

calcium monochloride

cacl

405

ZnF^-

Zinc monofluoride anion

znf-

406

ZnF⁺

Zinc monofluoride cation

znf+

407

ZnCl

Zinc monochloride

zncl

408

CaBr

Calcium monobromide

cabr

409

BeCl^-

beryllium monochloride anion

becl-

410

BeCl⁺

beryllium monochloride cation

becl+

411

Boron monofluoride

412

BF^-

Boron monofluoride anion

bf-

413

BF⁺

Boron monofluoride cation

bf+

414

AlF

Aluminum monofluoride

alf

415

AlF^-

Aluminum monofluoride anion

alf-

416

AlF⁺

Aluminum monofluoride cation

alf+

417

BCl

boron monochloride

bcl

418

BCl^-

boron monochloride anion

bcl-

419

BCl⁺

boron monochloride cation

bcl+

420

AlCl

Aluminum monochloride

alcl

421

AlCl^-

aluminum monochloride anion

alcl-

422

AlCl⁺

aluminum monochloride cation

alcl+

423

ScF

Scandium monofluoride

scf

424

BBr

Boron monobromide

bbr

425

AlBr

Aluminum monobromide

albr

426

AlI

Aluminum monoiodide

ali

427

GaBr

Gallium monobromide

gabr

428

CF^-

carbon monofluoride anion

cf-

429

CF⁺

carbon monofluoride cation

cf+

430

CCl

carbon monochloride

ccl

431

CCl^-

carbon monochloride anion

ccl-

432

CCl⁺

carbon monochloride cation

ccl+

433

SiF⁺

silicon monofluoride cation

sif+

434

SiCl^-

silicon monochloride anion

sicl-

435

SiCl⁺

silicon monochloride cation

sicl+

436

GeF⁺

Germanium monofluoride cation

gef+

437

GeCl⁺

Germanium monochloride cation

gecl+

438

nitrogen fluoride

439

NF^-

nitrogen monofluorine anion

nf-

440

NF⁺

nitrogen monofluoirde cation

nf+

441

phosphorus monofluoride

442

PF^-

phosphorus monofluoride anion

pf-

443

PF⁺

phosphorus monofluoride cation

pf+

444

PCl

phosphorus chloride

pcl

445

PCl^-

phosphorus monochloride anion

pcl-

446

PCl⁺

phosphorus monochloride cation

pcl+

447

SbF

Antimony monofluoride

sbf

448

SbCl

Antimony monochloride

sbcl

449

FO^-

flourine oxide anion

fo-

450

FO⁺

fluorine monoxide cation

fo+

451

ClO^-

chlorine monoxide anion

clo-

452

SF^-

sulfur monofluoride anion

sf-

453

SCl^-

sulfur monochloride anion

scl-

454

BrO^-

Bromine monoxide anion

bro-

455

Iodine monoxide

456

BrCl

Bromine monochloride

brcl

457

F₂

Fluorine diatomic

458

ClF

Chlorine monofluoride

clf

459

ClF^-

clorine monofluoride anion

clf-

460

Cl₂

Chlorine diatomic

cl2

461

BrF

Bromine monofluoride

brf

462

BrF^-

bromine fluoride anion

brf-

463

BrF⁺

bromine fluoride cation

brf+

464

BrCl^-

bromine chloride anion

brcl-

465

BrCl⁺

bromine chloride cation

brcl+

466

Iodine monofluoride

467

Br₂

Bromine diatomic

br2

468

ICl

Iodine monochloride

icl

469

IBr

Iodine monobromide

ibr

470

I₂

Iodine diatomic

471

I₂⁺

Iodine diatomic cation

i2+

472

HCF

Fluoromethylene

hcf

473

HCCl

Chloromethylene

hccl

474

HSiF

fluorosilylene

hsif

475

HSiCl

Chlorosilylene

hsicl

476

HSiBr

monobromosilylene

hsibr

477

CHBr

bromomethylene

chbr

478

HOF

Hypofluorous acid

hfo

479

DOCl

Hypochlorous acid-d

docl

480

HOCl

hypochlorous acid

hocl

481

HOBr

Hypobromous acid

hobr

482

HOI

Hypoiodous acid

hoi

483

F₂H⁺

Fluorine, protonated

f2h+

484

FHF

Hydrogen difluoride

fhf

485

FHF^-

Hydrogen difluoride anion

fhf-

486

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

487

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

488

Cl₂H⁺

Chlorine, protonated

cl2h+

489

CH₂F⁺

fluoromethyl cation

ch2f+

490

CH₂Cl⁺

chloromethyl cation

ch2cl+

491

NH₂F

monofluoroamine

nh2f

492

NH₂Cl

chloramine

nh2cl

493

H₂F₂

Hydrogen fluoride dimer

h2f2

494

CD₃F

methylfluoride-d3

cd3f

495

CH₃F

Methyl fluoride

ch3f

496

CD₃Cl

methyl chloride d3

cd3cl

497

CH₃Cl

Methyl chloride

ch3cl

498

SiH₃F

monofluorosilane

sih3f

499

SiH₃Cl

chlorosilane

sih3cl

500

GeH₃F

monofluorogermane

geh3f

501

GeH₃Cl

monochlorogermane

geh3cl

502

SiH₃Br

bromosilane

sih3br

503

CH₃I

methyl iodide

ch3i

504

SiH₃I

Silyl Iodide

sih3i

505

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

506

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

507

NH₄Cl

Ammonium chloride

nh4cl

508

LiNe⁺

Lithium Neon cation

line+

509

Ne₂

Neon diatomic

ne2

510

Ar₂

Argon diatomic

ar2

511

Li₃⁺

Lithium trimer cation

li3+

512

C₃⁺

carbon trimer cation

c3+

513

SiC₂

Silicon dicarbide

sic2

514

C₃H₃

Propargyl radical

propargyl

515

C₃H₄

cyclopropene

cprop

516

CH₂CCH₂

allene

517

CH₃CCH

propyne

518

C₃H₅⁺

Allyl cation

allyl+

519

Zn(CH₃)₂

dimethyl zinc

dmz

520

C₃H₆

Cyclopropane

c3h6

521

CH₂CHCH₃

Propene

propene

522

C₃H₇⁺

cyclopropane, protonated

c3h7+

523

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

524

C₃H₈

Propane

propane

525

SiH₂(CH₃)₂

dimethylsilane

dms

526

Si₃H₈

trisilane

si3h8

527

NaCN

Sodium Cyanide

nacn

528

KCN

Potassium cyanide

kcn

529

CuCN

Copper cyanide

cucn

530

AlCN

Aluminum monocyanide

alcn

531

AlNC

Aluminum isocyanide

alnc

532

CN₂

3H-Diazirin-3-ylidene

cn2

533

N₃^-

azide anion

n3-

534

HCNN

diazomethyl radical

hcnn

535

HNCNH

diiminomethane

hncnh

536

CH₂N₂

diazirine

ch2n2

537

CH₂NN

diazomethane

ch2nn

538

NH₂CN

cyanamide

539

HNNNH⁺

1,2-Triazadienium

n2h3+

540

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

541

CH₃CN

Acetonitrile

ch3cn

542

CH₃NC

methyl isocyanide

ch3nc

543

CHNCH₂

2H-Azirine

c157164

544

CHNHCH

1H-Azirine

chnhch

545

H₂CCNH

Ethenimine

ch2cnh

546

H₂CNCH

methyleneaminomethylene

ch2nch

547

HCCNH₂

Ethynamine

hccnh2

548

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

549

NCNH₃⁺

Cyanamide, protonated

ncnh3+

550

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

551

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

552

NHCHNH₂

aminomethanimine

cn2h4

553

C₂H₅N

Aziridine

c2h5n

554

CH₂CHNH₂

aminoethene

555

CH₂NCH₃

N-methylmethanimine

nmm

556

CH₃CHNH

ethanimine

557

NH₂BHNH₂

diaminoborane

nh2bhnh2

558

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

559

C₂H₆N⁺

aziridine, protonated

c2h6n+

560

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

561

CH₃CH₂NH₂

Ethylamine

etam

562

CH₃NHCH₃

Dimethylamine

ch3nhch3

563

CH₃PHCH₃

dimethylphosphine

ch3phch3

564

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

565

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

566

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

567

Li₂O

dilithium oxide

li2o

568

Li₂S

dilithium sulfide

li2s

569

Na₂O

disodium monoxide

na2o

570

Na₂S

Sodium sulfide

na2s

571

CNO^-

fulminate

cno-

572

NCO^-

cyanate

nco-

573

SCN^-

thiocyanide anion

scn-

574

BO₂

Boron dioxide

bo2

575

BO₂^-

Boron dioxide anion

bo2-

576

N₂O

Nitrous oxide

n2o

577

NNS

Nitrogen sulfide

nns

578

PPO

Phosphorus oxide phosphide

ppo

579

CO₂

Carbon dioxide

co2

580

OCS

Carbonyl sulfide

cos

581

SiO₂

silicon dioxide

sio2

582

CS₂

Carbon disulfide

cs2

583

CS₂⁺

Carbon disulfide cation

cs2+

584

TiO₂

Titanium dioxide

tio2

585

SiS₂

Silicon disulfide

sis2

586

GeO₂

Germanium dioxide

geo2

587

OCSe

Carbonyl selenide

ocse

588

SCSe

Carbon sulfide selenide

scse

589

GeS₂

Germanium disulfide

ges2

590

CSe₂

Carbon diselenide

cse2

591

SCTe

Carbon sulfide Telluride

scte

592

PO₂

Phosphorus dioxide

po2

593

PO₂^-

Phosphorus dioxide anion

po2-

594

O₃

Ozone

595

O₃^-

Ozone anion

o3-

596

SSO

Disulfur monoxide

sso

597

S₃

Sulfur trimer

598

SeO₂

Selenium dioxide

seo2

599

TeO₂

Tellurium Dioxide

teo2

600

CS₂H⁺

Carbon disulfide, protonated

cs2h+

601

HCNO

fulminic acid

hcno

602

HNCO

Isocyanic acid

hnco

603

HOCN

cyanic acid

hocn

604

HNCS

Isothiocyanic acid

hncs

605

HSCN

thiocyanic acid

hscn

606

HCO₂^-

formate anion

hco2-

607

HNNO

nitrosoazane

hnno

608

HNNO⁺

Nitrous oxide, N-protonated

hnno+

609

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

610

HNO₂

Nitrous acid

hno2

611

O₃H⁺

protonated ozone

o3h+

612

SO₂H⁺

protonated sulfur dioxide

so2h+

613

C₂H₂O

Oxirene

oxirene

614

CH₂CO

Ketene

ch2co

615

HCCOH

ethynol

hccoh

616

CH₂CS

Thioketene

ch2cs

617

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

618

NH₂NO

Nitrosamide

nh2no

619

CH₂O₂

Dioxirane

diox

620

H₂COO

Dioxymethyl radical

h2coo

621

H₂COO⁺

dioxymethyl cation

h2coo+

622

HCOOH

Formic acid

ch2o2

623

H₂O₃

Hydrogen trioxide

h2o3

624

HSSSH

trisulfane

hsssh

625

NaOCH₃

Sodium methoxide

naoch3

626

CH₂BOH

hydroxy(methylene)borane

ch2boh

627

BH₃CO

Borane carbonyl

bh3co

628

CH₃BO

Borane, methyloxo-

ch3bo

629

CH₂COH⁺

ketene, protonated

ch2coh+

630

CH₃CO

Acetyl radical

ch3co

631

CH₃CO⁺

acetyl cation

ch3co+

632

CH₂NOH

formaldoxime

ch2noh

633

CH₃NO

nitrosomethane

ch3no

634

CHONH₂

formamide

635

CNOH₃

1,2-oxaziridine

cnoh3

636

HOCHNH

hydroxymethylimine

hochnh

637

CHSNH₂

thioformamide

chsnh2

638

NHCHSH

Methanimidothioic acid

nhchsh

639

CH₃OO

methylperoxy radical

ch3oo

640

CH₃OO^-

methylperoxy anion

ch3oo-

641

C₂H₄O

Ethylene oxide

c2h4o

642

CH₂CHOH

ethenol

ch2choh

643

CH₃CHO

Acetaldehyde

ch3cho

644

C₂H₄S

Thiirane

thiirane

645

CH₂CHSH

Ethenethiol

ch2chsh

646

CH₃CHS

Thioacetaldehyde

ch3chs

647

H₂CONH₂⁺

protonated formamide

h2conh2+

648

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

649

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

650

CH₂(OH)₂

methanediol

ch2o2h2

651

CH₃OOH

Methyl peroxide

ch3ooh

652

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

653

HSCH₂SH

Methanedithiol

ch4s2

654

H₂OH₂CO

water formaldehyde dimer

h2oh2co

655

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

656

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

657

NH₂CH₂OH

aminomethanol

nh2ch2oh

658

CH₃CH₂OH

Ethanol

etoh

659

CH₃OCH₃

Dimethyl ether

meome

660

CH₃CH₂SH

ethanethiol

etsh

661

CH₃SCH₃

Dimethyl sulfide

mesme

662

CH₃SeCH₃

dimethylselenide

dmse

663

CH₃OHH₂O

methanol water dimer

ch3ohh2o

664

H₂OCH₃OH

water methanol dimer

h2och3oh

665

ZnF₂

Zinc difluoride

znf2

666

CNF

iso cyanogen fluoride

cnf

667

FCN

Cyanogen fluoride

fcn

668

ClCN

chlorocyanogen

clcn

669

BrCN

Cyanogen bromide

brcn

670

ICN

Cyanogen iodide

icn

671

FBO

Boron monofluoride monoxide

fbo

672

BeF₂

Beryllium fluoride

bef2

673

MgF₂

Magnesium fluoride

mgf2

674

BeCl₂

Beryllium chloride

becl2

675

MgCl₂

Magnesium dichloride

mgcl2

676

CaCl₂

Calcium Chloride

cacl2

677

ZnCl₂

Zinc dichloride

zncl2

678

BeBr₂

Beryllium bromide

bebr2

679

CaBr₂

Calcium dibromide

cabr2

680

CaF₂

Calcium difluoride

caf2

681

FCO⁺

Carbonyl fluoride cation

fco+

682

FNO

Nitrosyl fluoride

fno

683

ClNO

Nitrosyl chloride

clno

684

FNS

Thionitrosyl fluoride

fns

685

FSN

Thiazyl fluoride

fsn

686

OPCl

Phosphorus oxychloride

opcl

687

BrNO

Nitrosyl bromide

brno

688

INO

Nitrosyl iodide

ino

689

CF₂

Difluoromethylene

cf2

690

CFCl

chlorofluoromethylene

cfcl

691

CCl₂

dichloromethylene

ccl2

692

SiCl₂

Dichlorosilylene

sicl2

693

GeF₂

Germanium difluoride

gef2

694

GeCl₂

Germanium dichloride

gecl2

695

CBr₂

dibromomethylene

cbr2

696

FOO

Dioxygen monofluoride radical

foo

697

ClOO

chloroperoxy radical

cloo

698

ClS₂

Sulfur chloride

cls2

699

NF₂

Difluoroamino radical

nf2

700

PF₂⁺

Phosphorus difluoride cation

pf2+

701

FClO

chlorosyl fluoride

fclo

702

F₂O

Difluorine monoxide

f2o

703

ClOF

Chlorine hypofluorite

clof

704

SF₂

sulfur difluoride

sf2

705

Cl₂O

Dichlorine monoxide

cl2o

706

SCl₂

Sulfur dichloride

scl2

707

SeF₂

Selenium difluoride

sef2

708

BrOCl

Bromine hypochlorite

brocl

709

SeCl₂

Selenium Dichloride

secl2

710

SBr₂

Sulfur dibromide

sbr2

711

SeBr₂

Selenium dibromide

sebr2

712

BrOBr

Bromine oxide

brobr

713

F₃^-

trifluoride anion

f3-

714

Cl₃^-

trichloride anion

cl3-

715

Br₃^-

tribromide anion

br3-

716

I₃^-

triiodide

i3-

717

SFCl

Sulfur chloride fluoride

sfcl

718

HCCF

Fluoroacetylene

hccf

719

HCCCl

Chloroacetylene

hcccl

720

HCCBr

bromoacetylene

hccbr

721

HFCO

formyl fluoride

hfco

722

BHF₂

Difluoroborane

bhf2

723

BHCl₂

Borane, dichloro-

bhcl2

724

CHF₂⁺

difluoromethyl cation

chf2+

725

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

726

CHCl₂⁺

dichloromethyl cation

chcl2+

727

HOClO

Chlorous acid

hoclo

728

NHF₂

difluoramine

nhf2

729

NHCl₂

dichloroamine

nhcl2

730

CH₂F₂

Methane, difluoro-

ch2f2

731

CH₂FCl

fluorochloromethane

ch2fcl

732

SiH₂F₂

difluorosilane

sih2f2

733

CH₂Cl₂

Methylene chloride

ch2cl2

734

CH₂BrF

Methane, bromofluoro-

ch2fbr

735

CH₂BrCl

Methane, bromochloro-

ch2clbr

736

CH₂FI

fluoroiodomethane

ch2fi

737

CH₂Br₂

dibromomethane

ch2br2

738

CH₂ClI

chloroiodomethane

ch2cli

739

CH₂BrI

bromoiodomethane

ch2bri

740

CH₂I₂

Diiodomethane

ch2i2

741

SiH₂Cl₂

dichlorosilane

sih2cl2

742

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

743

CH₂CHF⁺

fluoroethene cation

ch2chf+

744

C₂H₃Cl

Ethene, chloro-

ch2chcl

745

C₂H₃Br

vinyl bromide

c2h3br

746

C₂H₃I

Vinyl iodide

c2h3i

747

CH₂FOH

fluoromethanol

ch2foh

748

CH₃OCl

methyl hypochlorite

ch3ocl

749

C₂H₅F

fluoroethane

c2h5f

750

CH₃CH₂Cl

Ethyl chloride

c2h5cl

751

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

752

C₂H₅Br

Ethyl bromide

etbr

753

C₂H₅I

Ethyl iodide

c2h5i

754

KrF₂

Krypton difluoride

krf2

755

XeF₂

Xenon difluoride

xef2

756

B₄H₁₀

Tetraborane(10)

b4h10

757

C₄⁺

Carbon tetramer cation

c4+

758

C₄H₂

Diacetylene

c4h2

759

C₂H₃CCH

1-Buten-3-yne

c2h3cch

760

C₄H₄

cyclobutadiene

cbd

761

C₄H₄

Tetrahedrane

c4h4

762

H₂CCCCH₂

Butatriene

h2cccch2

763

C₄H₆

1-Methylcyclopropene

c3100047

764

C₄H₆

Cyclobutene

c822355

765

C₄H₆

Methylenecyclopropane

c6142730

766

CH₂CCHCH₃

1,2-Butadiene

butad12

767

CH₂CHCHCH₂

1,3-Butadiene

c106990

768

CH₃CCCH₃

2-Butyne

c503173

769

CHCCH₂CH₃

1-Butyne

c107006

770

C₄H₈

methylcyclopropane

mcp

771

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

772

CH₂CHCH₂CH₃

1-Butene

bute1

773

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

774

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

775

B(CH₃)₃

trimethylborane

bme3

776

Al(CH₃)₃

trimethyl aluminum

tma

777

C(CH₃)₃

Tert-butyl radical

tbutyl

778

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

779

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

780

CH₃CH(CH₃)CH₃

Isobutane

isobutane

781

CH₃CH₂CH₂CH₃

Butane

butane

782

SiH(CH₃)₃

trimethylsilane

trimsi

783

Li₃N

trilithium nitride

li3n

784

C₂N₂

Cyanogen

c2n2

785

P₄

Phosphorus tetramer

786

As₄

Arsenic tetramer

as4

787

HCCCN

Cyanoacetylene

hcccn

788

H₂CNCN

cyanamide, methylene

ch2ncn

789

HNCCNH

Ethenediimine

hnccnh

790

C₃H₃N

acrylonitrile

ch2chcn

791

CH₃N₃

methyl azide

ch3n3

792

NH₂CCNH₂

Diaminoacetylene

daa

793

NH₂CH₂CN

Aminoacetonitrile

aan

794

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

795

C₂H₅CN

ethyl cyanide

c2h5cn

796

CH₅N₃

Guanidine

guanidine

797

C₄H₆

Bicyclo[1.1.0]butane

c157335

798

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

799

H₂NCHCHNH₂

diaminoethylene

dae

800

CH₆N₃⁺

guanidinium

ch6n3+

801

C₃H₇N

Cyclopropylamine

cpram

802

CH₇N₃

triaminomethane

tam

803

C₃H₇N

Azetidine

azet

804

C₄H₈

cyclobutane

cbutane

805

C₂H₈N₂

Ethylenediamine

ethdiam

806

CH₃NHNHCH₃

dimethyl hydrazine

dmh

807

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

808

N(CH₃)₃

Trimethylamine

trimeam

809

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

810

P(CH₃)₃

trimethylphosphine

tmp

811

N(SiH₃)₃

trisilylamine

tsa

812

As(CH₃)₃

trimethyl arsine

tmas

813

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

814

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

815

Li₂O₂

dilithium dioxide

li2o2

816

Na₂O₂

disodium dioxide

na2o2

817

K₂O₂

dipotassium dioxide

k2o2

818

C₃O

Tricarbon monoxide

c3o

819

B₂O₂

Diboron dioxide

b2o2

820

ONNO

NO dimer

onno

821

S₂N₂

Disulfur dinitride

s2n2

822

CO₃

Carbon trioxide

co3

823

CO₃^--

carbonate

co3--

824

CS₃^--

Carbonotrithioate

cs3--

825

NO₃

Nitrogen trioxide

no3

826

NO₃^-

nitrate anion

no3-

827

SO₃

Sulfur trioxide

so3

828

SO₃^--

Sulfate dianion

so3--

829

SeO₃

selenium trioxide

seo3

830

S₄

Sulfur tetramer

831

TeO₃

Tellurium trioxide

teo3

832

HNO₃

Nitric acid

hno3

833

NH₂NO₂

nitramide

nh2no2

834

C₂H₂CO

cyclopropenone

c2h2co

835

C₃H₂O

Propadienal

c3h2o

836

HCCCHO

2-propynal

hcccho

837

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

838

H₂CO₃

Carbonic acid

h2co3

839

H₂CS₃

thiocarbonic acid

h2cs3

840

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

841

H₂SO₃

Sulfurous acid

h2so3

842

C₂H₃NO

Nitrosoethylene

c2h3no

843

CH₃NCO

methylisocyante

ch3nco

844

HOCH₂CN

cyanomethanol

hoch2cn

845

CH₃COO^-

acetate anion

ch3coo-

846

CH₃NO₂

Methane, nitro-

ch3no2

847

CH₃ONO

Methyl nitrite

ch3ono

848

NH₂COOH

Carbamic acid

nh2cooh

849

H₃BO₃

Boric acid

h3bo3

850

H₃AlO₃

Aluminum hydroxide

h3alo3

851

H₃CO₃⁺

carbonic acid, protonated

h3co3+

852

C₃H₄O

2-Propyn-1-ol

c107197

853

C₃H₄O

allenol

c9000071

854

C₃H₄O

Cyclopropanone

cpone

855

C₃H₄O

Methylketene

c6004440

856

CH₂CHCHO

Acrolein

c3h4o

857

NH₂CONH₂

Urea

urea

858

NH₂CONH₂⁺

Urea cation

urea+

859

NH₂CSNH₂

Thiourea

thiourea

860

C₂H₄O₂

1,3-dioxetane

c2h4o2

861

CH₃COOH

Acetic acid

ch3cooh

862

CH₃OCHO

methyl formate

ch3ocho

863

CHOCH₂OH

hydroxy acetaldehyde

haa

864

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

865

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

866

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

867

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

868

HCOOHH₂O

Formic acid water dimer

hcoohh2o

869

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

870

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

871

CH₃C(OH)=NH

Ethaninidic acid

eia

872

CH₃CHNOH

Acetaldoxime

acetaldoxime

873

CH₃CONH₂

Acetamide

acetamide

874

HCONHCH₃

N-methylformamide

nmfa

875

CH₃CSNH₂

Ethanethioamide

ch3csnh2

876

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

877

H₂NCOHNH₂⁺

urea, protonated

ureah+

878

C₂H₅OO

ethylperoxy radical

c2h5oo

879

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

880

C₃H₅OH

Cyclopropanol

cproh

881

C₃H₆O

2-Propen-1-ol

c107186

882

C₃H₆O

Acetone enol

enol

883

C₃H₆O

Oxetane

oxetane

884

C₃H₆O

Propylene oxide

prox

885

CH₃CH₂CHO

Propanal

propanal

886

CH₃COCH₃

Acetone

acetone

887

C₃H₆S

Thietane

thietane

888

C₃H₆S

Thiirane, methyl-

methiirane

889

CH₃CSCH₃

Thioacetone

ch3csch3

890

C₂H₆O₂

1,2-Ethanediol

ethdiol

891

CH₃OOCH₃

dimethylperoxide

dmp

892

CH₃SOCH₃

Dimethyl sulfoxide

dmso

893

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

894

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

895

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

896

HOCH₂CH₂NH₂

monoethanolamine

mea

897

C₃H₇OH

1-Propanol

proh

898

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

899

CH₃OC₂H₅

Ethane, methoxy-

etome

900

C₃H₇SH

1-Propanethiol

prsh

901

CH₃CHSHCH₃

2-Propanethiol

isoprsh

902

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

903

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

904

Li₂F₂

Lithium fluoride dimer

li2f2

905

Na₂F₂

Sodium Fluoride Dimer

na2f2

906

Na₂Cl₂

Disodium dichloride

na2cl2

907

C₂F₂

difluoroacetylene

c2f2

908

C₂Cl₂

dichloroacetylene

c2cl2

909

FNO₂

Nitryl fluoride

fno2

910

FONO

Nitrosyl hypofluorite

fono

911

ClNO₂

Nitryl chloride

clno2

912

N₂F₂

(Z)-Difluorodiazene

n2f2_z

913

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

914

CF₂O

Carbonic difluoride

f2co

915

CCl₂O

Phosgene

cl2co

916

Cl₂CS

Thiophosgene

cl2cs

917

BF₃

Borane, trifluoro-

bf3

918

AlF₃

Aluminum trifluoride

alf3

919

BClF₂

Chlorodifluoroborane

bclf2

920

AlF₂Cl

Aluminum chloride difluoride

alclf2

921

ScF₃

Scandium trifluoride

ScF3

922

AlFCl₂

Aluminum dichloride fluoride

alcl2f

923

BCl₃

Borane, trichloro-

bcl3

924

GaF₃

Gallium trifluoride

gaf3

925

AlCl₃

Aluminum trichloride

alcl3

926

GaCl₃

Gallium trichloride

gacl3

927

BBr₃

Boron tribromide

bbr3

928

AlBr₃

Aluminum Bromide

albr3

929

ClO₃

Chlorine trioxide

clo3

930

ClO₃^-

chlorate anion

clo3-

931

BrO₃^-

Bromate anion

bro3-

932

CF₃

Trifluoromethyl radical

cf3

933

CCl₃

Trichloromethyl radical

ccl3

934

SiCl₃

trichlorosilyl radical

sicl3

935

SiCl₃⁺

trichlorosilyl cation

sicl3+

936

FOOF

Perfluoroperoxide

foof

937

ClO₂F

Chloryl fluoride

clo2f

938

F₂SO

Thionyl Fluoride

f2so

939

ClOOCl

Dichlorine dioxide

cloocl

940

FSSF

Difluorodisulfane

fssf

941

S₂F₂

Thio-thionyl fluoride

s2f2

942

SOCl₂

thionyl chloride

socl2

943

SSCl₂

Thiothionyl chloride

sscl2

944

SeOCl₂

selenium oxychloride

seocl2

945

PF₃

Phosphorus trifluoride

pf3

946

NCl₃

nitrogen trichloride

ncl3

947

AsF₃

Arsenic trifluoride

asf3

948

PCl₃

Phosphorus trichloride

pcl3

949

SbF₃

Antimony Trifluoride

sbf3

950

AsCl₃

Arsenous trichloride

ascl3

951

SbCl₃

Antimony Trichloride

sbcl3

952

PBr₃

Phosphorus tribromide

pbr3

953

AsBr₃

Arsenic tribromide

asbr3

954

NI₃

Nitrogen triiodide

ni3

955

PI₃

Phosphorus triiodide

pi3

956

ClSSCl

Disulfur dichloride

s2cl2

957

ClF₃

Chlorine trifluoride

clf3

958

BrF₃

Bromine trifluoride

brf3

959

IF₃

iodone trifluoride

if3

960

HClO₃

Chloric Acid

hclo3

961

CHF₃

Methane, trifluoro-

chf3

962

CHF₂Cl

difluorochloromethane

chf2cl

963

SiHF₃

trifluorosilane

sihf3

964

CHFCl₂

fluorodichloromethane

chfcl2

965

CDCl₃

trichloromethane-d

cdcl3

966

CHCl₃

Chloroform

chcl3

967

CHBrF₂

Methane, bromodifluoro-

chbrf2

968

SiHCl₃

Trichlorosilane

sihcl3

969

CHFClBr

fluorochlorobromomethane

chfclbr

970

CHF₂I

difluoroiodomethane

chf2i

971

CHBr₂F

dibromofluoromethane

chbr2f

972

CHFClI

fluorochloroiodomethane

chfcli

973

CHCl₂I

dichloroiodomethane

chcl2i

974

CHBr₃

bromoform

chbr3

975

CHI₃

Iodoform

chi3

976

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

977

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

978

C₂H₂F₂

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

c2h2f2e

979

C₂H₂F₂

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

c2h2f2z

980

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

981

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

982

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

983

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

984

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

985

CHClCHCl

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

chclchcle

986

CHClCHCl

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

chclchclz

987

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

988

CHBrCHBr

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

chbrchbre

989

CHBrCHBr

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

chbrchbrz

990

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

991

CH₃COF

Acetyl fluoride

ch3cof

992

CH₂ClCHO

chloroacetaldehyde

ch2clcho

993

CH₃COCl

Acetyl Chloride

ch3cocl

994

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

995

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

996

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

997

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

998

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

999

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

1000

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

1001

CH₂CFCH₃

2-fluoropropene

2fpro

1002

CH₂CHCH₂F

Allyl Fluoride

allylf

1003

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

1004

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

1005

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

1006

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

1007

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

1008

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

1009

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

1010

CH₂FCH₂CH₃

1-Fluoropropane

prf1

1011

CH₃CHFCH₃

2-Fluoropropane

prf2

1012

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

1013

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

1014

CH₃CH₂CH₂Br

n-propyl bromide

prbr

1015

CH₃CHBrCH₃

i-propyl bromide

iprbr

1016

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

1017

B₅H₉

pentaborane9

b5h9

1018

C₅H₄

pentatetraene

ptrene

1019

C₅H₅^-

cylopentadienyl anion

c5h5-

1020

C₅H₆

1,3-Cyclopentadiene

c542927

1021

C₅H₆

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

c78808

1022

C₅H₆

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

c2004695

1023

C₅H₆

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

c1574409

1024

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

1025

C₅H₆

Cyclopropylacetylene

c6746947

1026

C₅H₆

Propellane

propellane

1027

C₅H₇

1,3-pentadienyl radical

pdyl

1028

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

1029

C₅H₈

1,2-Pentadiene

c591957

1030

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

1031

C₅H₈

1,3-Pentadiene, (E)-

c2004708

1032

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

1033

C₅H₈

1,4-Pentadiene

c591935

1034

C₅H₈

1-pentyne

a1pentyne

1035

C₅H₈

2,3-Pentadiene

c591968

1036

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1037

C₅H₈

Cyclobutane, methylene-

c1120565

1038

C₅H₈

Cyclopentene

c142290

1039

C₅H₈

Ethenylcyclopropane

c693867

1040

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1041

C₅H₁₀

1-Butene, 2-methyl-

c563462

1042

C₅H₁₀

2-Butene, 2-methyl-

c513359

1043

C₅H₁₀

2-Pentene, (E)-

c646048

1044

C₅H₁₀

2-Pentene, (Z)-

c627203

1045

C₅H₁₀

Cyclopentane

c287923

1046

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1047

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1048

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1049

C₅H₁₂

Butane, 2-methyl-

buta2

1050

C₅H₁₂

Pentane

pentane

1051

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1052

Si(CH₃)₄

tetramethylsilane

tms

1053

N₂O₃

Dinitrogen trioxide

n2o3

1054

C₃H₂N₂

Malononitrile

c3h2n2

1055

CH₂N₄

1H-Tetrazole

1htz

1056

C₃H₃N₂^-

imidizolyl anion

im-

1057

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1058

C₄H₄N^-

pyrrolide anion

c4h4n-

1059

C₃H₄N₂

1H-Pyrazole

1hpyraz

1060

C₃H₄N₂

2H-Imidazole

imid2h

1061

C₃H₄N₂

4H-Imidazole

imid4h

1062

C₄H₅N

(E)-2-Butenenitrile

c627269

1063

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1064

C₄H₅N

2H-pyrrole

pyrrole2

1065

C₄H₅N

3H-pyrrole

pyrrole3

1066

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1067

C₄H₅N

Pyrrole

pyrrole

1068

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1069

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1070

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1071

C₄H₆N⁺

pyrrole, protonated

ppyr

1072

C₃H₆N₂

3-Aminopropionitrile

c151188

1073

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1074

CH₃CH₂CH₂CN

Butanenitrile

c109740

1075

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1076

C₅H₈

Spiropentane

c157404

1077

C₄H₉N

Cyclobutylamine

cbam

1078

C₄H₉N

Pyrrolidine

pyrrolidine

1079

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1080

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1081

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1082

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1083

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1084

NH(C₂H₅)₂

diethylamine

dea

1085

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1086

C₃O₂

Carbon suboxide

c3o2

1087

B₂O₃

diboron trioxide

b2o3

1088

MgCO₃

Magnesium Carbonate

mgco3

1089

BeCO₃

Beryllium Carbonate

beco3

1090

CaCO₃

Calcium Carbonate

caco3

1091

ONONO

Nitrosyl nitrite

onono

1092

PO₄^---

phosphate

po4---

1093

SO₄^--

sulfate

so4--

1094

HOONO₂

peroxy nitric acid

hoono2

1095

HSO₄^-

bisulfate anion

hso4-

1096

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1097

C₃H₂O₂

Propiolic acid

c3h2o2

1098

CHOCOOH

oxo acetic acid

oaa

1099

CHOOCHO

diformyl ether

choocho

1100

H₂SO₄

Sulfuric acid

h2so4

1101

H₂SeO₄

Selenic acid

h2seo4

1102

C₃H₃NO

Isoxazole

isox

1103

C₃H₃NO

Oxazole

oxazole

1104

C₃H₃NS

Thiazole

thiazole

1105

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1106

CH₃NO₃

Methyl nitrate

ch3no3

1107

H₃PO₄

Phosphoric Acid

h3po4

1108

C₄H₄O

Furan

furan

1109

C₄H₄O⁺

Furan cation

furan+

1110

CH₃COCCH

3-butyn-2-one

c1423605

1111

C₄H₄S

Thiophene

furans

1112

C₄H₄Se

selenophene

c4h4se

1113

C₃H₄O₂

β–Propiolactone

beta

1114

C₃H₄O₂

2-Propenoic acid

propenoic2

1115

C₃H₄O₂

Methyl glyoxal

megly

1116

C₃H₄O₂

propanedial

1117

C₃H₄O₂

propenalol

1118

HOCHCCHOH

allenediol

aldiol

1119

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1120

C₂H₄O₃

trioxolane124

triox

1121

HOCH₂COOH

Hydroxyacetic acid

hac

1122

CH₂CHCONH₂

Acrylamide

c79061

1123

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1124

CH₅N₃S

Hydrazinecarbothioamide

c79196

1125

H₂NCH₂COOH

Glycine

glycine

1126

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1127

C₄H₆O

cis-2-butenal

butenal2c

1128

C₄H₆O

Cyclobutanone

cbutone

1129

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1130

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1131

CH₂CHOCHCH₂

Vinyl ether

vinylether

1132

CHOCHCHCH₃

2-Butenal

butenal2

1133

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1134

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1135

CH₂CHSCHCH₂

Divinyl sulfide

divis

1136

C₂H₆N₂O

Urea, methyl-

c598505

1137

C₃H₆O₂

1,3-Dioxolane

dioxolane

1138

CH₃CH₂COOH

Propanoic Acid

propanoic

1139

CH₃COOCH₃

methyl acetate

aame

1140

HCOOC₂H₅

Ethyl formate

faee

1141

C₂H₆O₂S

Dimethyl sulfone

c67710

1142

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1143

C₃H₇NO

dimethylformamide

dmf

1144

C₃H₇NO

Propanamide

propanam

1145

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1146

C₄H₈O

Cyclobutanol

c2919235

1147

C₄H₈O

Furan, tetrahydro-

thf

1148

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1149

CH₃COCH₂CH₃

2-Butanone

buta2one

1150

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1151

CHOCH₂CH₂CH₃

Butanal

butanal

1152

C₄H₈S

Thiophene, tetrahydro-

tht

1153

C₃H₈O₂

1,3-Propanediol

c504632

1154

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1155

C₃H₈O₂

Methane, dimethoxy-

c109875

1156

C₃H₈O₂

Propylene glycol

c57556

1157

C₃H₈S₂

1,3-Propanedithiol

c109808

1158

C₄H₁₀O

1-Butanol

butanol1

1159

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1160

C₄H₁₀O

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

butanol2

1161

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1162

C₄H₁₀O

Ethoxy ethane

etoet

1163

C₄H₁₀O

Methyl propyl ether

meopr

1164

C₄H₁₀O

Propane, 2-methoxy-

c598538

1165

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1166

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1167

C₂H₅SC₂H₅

Diethyl sulfide

etset

1168

C₄H₉SH

1-Butanethiol

bush

1169

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1170

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1171

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1172

FNO₃

Fluorine nitrate

fno3

1173

ClONO₂

Chlorine nitrate

clono2

1174

BrONO₂

Bromine nitrate

brono2

1175

TiCl₄

Titanium tetrachloride

ticl4

1176

ClO₄^-

perchlorate anion

clo4-

1177

BF₄^-

tetrafluoroboron anion

bf4-

1178

ClFO₃

Perchloryl fluoride

clfo3

1179

SO₂F₂

Sulfuryl fluoride

so2f2

1180

SO₂Cl₂

Sulfuryl chloride

so2cl2

1181

F₃NO

Nitrogen trifluoride oxide

f3no

1182

F₃PO

Phosphoryl fluoride

pf3o

1183

Cl₃PO

Phosphoryl chloride

pcl3o

1184

CF₄

Carbon tetrafluoride

cf4

1185

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1186

SiF₄

Silicon tetrafluoride

sif4

1187

CF₂Cl₂

difluorodichloromethane

cf2cl2

1188

TiF₄

Titanium tetrafluoride

tif4

1189

CFCl₃

Trichloromonofluoromethane

cfcl3

1190

CF₃Br

Bromotrifluoromethane

cf3br

1191

GeF₄

Germanium tetrafluoride

gef4

1192

CCl₄

Carbon tetrachloride

ccl4

1193

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1194

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1195

SiCl₄

Silane, tetrachloro-

sicl4

1196

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1197

CF₃I

trifluoroiodomethane

cf3i

1198

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1199

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1200

GeCl₄

Germanium Tetrachloride

gecl4

1201

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1202

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1203

CCl₃I

trichloroiodomethane

ccl3i

1204

CFBr₃

fluorotribromomethane

cfbr3

1205

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1206

CBr₃Cl

tribromochloromethane

cbr3cl

1207

CF₂I₂

difluorodiiodomethane

cf2i2

1208

CBr₄

Carbon tetrabromide

cbr4

1209

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1210

SiBr₄

Silicon tetrabromide

sibr4

1211

CBr₃I

tribromoiododmethane

cbr3i

1212

GeBr₄

Germanium tetrabromide

gebr4

1213

CI₄

tetraiodomethane

ci4

1214

SiI₄

silicon tetraiodide

sii4

1215

ClOF₃

Chlorine trifluoride oxide

clof3

1216

SF₄

Sulfur tetrafluoride

sf4

1217

SeF₄

Selenium tetrafluoride

sef4

1218

SCl₄

Sulfur tetrachloride

scl4

1219

C₂HF₃

Trifluoroethylene

c2hf3

1220

CHClCCl₂

Trichloroethylene

chclccl2

1221

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1222

HClO₄

perchloric acid

hclo4

1223

HSO₃F

Fluorosulfonic acid

hso3f

1224

CF₃OH

trifluoromethanol

cf3oh

1225

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1226

CHClCCHCl

1,3-dichloroallene

chclcchcl

1227

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1228

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1229

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1230

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1231

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1232

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1233

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1234

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1235

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1236

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1237

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1238

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1239

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1240

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1241

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1242

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1243

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1244

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1245

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1246

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1247

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1248

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1249

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1250

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1251

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1252

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1253

CH₃CClCHCH₃

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

bute2cl2e

1254

CH₃CClCHCH₃

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

bute2cl2z

1255

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1256

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1257

C₄H₉F

1-fluorobutane

butaf1

1258

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1259

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1260

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1261

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1262

XeF₄

Xenon tetrafluoride

xef4

1263

C₂H₂N₂O

Furazan

furazan

1264

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1265

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1266

C₆H₂

hexatriyne

c6h2

1267

C₆H₄

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

c6h4e

1268

C₆H₄

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

c6h4z

1269

C₆H₄

Benzyne

benzyne

1270

C₆H₅

phenyl

1271

C₆H₅^-

phenyl anion

phenyl-

1272

C₆H₆

Prismane

prismane

1273

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1274

C₆H₆

2,4-Hexadiyne

hexadiyne

1275

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1276

C₆H₆

Benzene

benzene

1277

C₆H₆

Benzvalene

1278

C₆H₆

Dewar Benzene

dewar

1279

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1280

C₆H₆

Trimethylenecycopropane

tmcp

1281

C₆H₆⁺

Benzene cation

c6h6+

1282

C₆H₇⁺

benzene, protonated

c6h7+

1283

C₆H₈

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

c821078

1284

C₆H₈

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

hexatri135

1285

C₆H₈

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

hetr234c

1286

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1287

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1288

C₆H₈

3-Methylenecyclopentene

c930267

1289

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1290

C₆H₈

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

c30830207

1291

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1292

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1293

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1294

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1295

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1296

C₆H₁₀

1,5-Hexadiene

c592427

1297

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1298

C₆H₁₀

1-Hexyne

hexyne1

1299

C₆H₁₀

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

hexdi24ee

1300

C₆H₁₀

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

hexdi24ez

1301

C₆H₁₀

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

hexdi24zz

1302

C₆H₁₀

2-Hexyne

c764352

1303

C₆H₁₀

3-Hexyne

hexyne3

1304

C₆H₁₀

cyclohexene

1305

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1306

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1307

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1308

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1309

C₆H₁₂

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

dmcb12t

1310

C₆H₁₂

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

dmcb13t

1311

C₆H₁₂

(E)-2-Hexene

e2hexene

1312

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1313

C₆H₁₂

(E)-hex-3-ene

e3hexene

1314

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1315

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1316

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1317

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1318

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1319

C₆H₁₂

3-methylenepentane

c760214

1320

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1321

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1322

C₆H₁₂

Cyclohexane

cyclohexane

1323

C₆H₁₂

Cyclopentane, methyl-

c96377

1324

C₆H₁₂

Ethylcyclobutane

c4806615

1325

C₆H₁₂

hex-1-ene

hexene1

1326

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1327

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1328

C₆H₁₄

Hexane

hexane

1329

C₆H₁₄

Pentane, 2-methyl-

penta2

1330

C₆H₁₄

Pentane, 3-methyl-

penta3

1331

C₄N₂

2-Butynedinitrile

c4n2

1332

N₃P₃

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

n3p3

1333

C₄H₂N₂

Fumaronitrile

c4h2n2

1334

C₂H₂N₄

sym-tetrazine

ttz

1335

C₃H₃N₃

1,3,5-Triazine

triazine135

1336

CH₃N₅

5-Aminotetrazole

c4418615

1337

C₄H₄N₂

1,3-Diazine

diazine13

1338

C₄H₄N₂

Pyrazine

pyrazine

1339

C₄H₄N₂

Pyridazine

pyridazine

1340

C₄H₄N₂

Succinonitrile

c110612

1341

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1342

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1343

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1344

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1345

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1346

C₅H₅N

Pyridine

pyridine

1347

B₃N₃H₆

borazine

1348

C₆H₆

Fulvene

fulvene

1349

C₅H₆N⁺

Pyridinium

c5h6n

1350

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1351

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1352

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1353

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1354

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1355

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1356

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1357

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1358

C₅H₉N

Pentanenitrile

c110598

1359

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1360

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1361

C₅H₁₁N

Cyclopentanamine

cypentam

1362

C₅H₁₁N

Piperidine

piper

1363

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1364

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1365

Li₂CO₃

Lithium Carbonate

li2co3

1366

Na₂CO₃

Sodium Carbonate

na2co3

1367

C₂O₄^--

oxalate anion

c2o4

1368

MgSO₄

Magnesium Sulfate

mgso4

1369

N₂O₄

Dinitrogen tetroxide

n2o4

1370

C₃H₂O₃

vinylene carbonate

vica

1371

C₂H₂O₄

Oxalic Acid

oxalic

1372

C₂H₃NO₃

Oxamic acid

oxamic

1373

C₄H₄O₂

2(5H)-Furanone

furanone

1374

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1375

C₂H₄N₂O₂

Oxalamide

oxalamide

1376

C₂H₄N₂S₂

Ethanedithioamide

c79403

1377

C₂H₄CO₃

Ethylene carbonate

etco3

1378

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1379

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1380

C₂H₄O₄

Formic acid dimer

fadimer

1381

C₄H₅NO

3-Methylisoxazole

isox3m

1382

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1383

C₄H₅NS

4-Methylthiazole

c693958

1384

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1385

C₅H₆O

2H-Pyran

pyran2

1386

C₅H₆O

2-methylfuran

furan2m

1387

C₅H₆O

3-Methylfuran

furan3m

1388

C₅H₆O

Pentadienal

pdal

1389

C₅H₆S

Thiophene, 2-methyl-

c554143

1390

C₅H₆S

Thiophene, 3-methyl-

c616444

1391

C₄H₆O₂

γ–Butyrolactone

c96480

1392

C₄H₆O₂

2,3-Butanedione

c431038

1393

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1394

C₄H₆O₂

Crotonic Acid

crot

1395

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1396

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1397

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1398

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1399

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1400

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1401

C₄H₆OS

Vinyl sulfoxide

c1115157

1402

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1403

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1404

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1405

C₃H₆O₃

1,3,5-Trioxane

trioxane

1406

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1407

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1408

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1409

C₄H₇NO

2-Pyrrolidinone

c616455

1410

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1411

C₄H₇NO

Methacrylamide

c79390

1412

C₄H₇NO

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

c1120645

1413

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1414

C₃H₇ONO

Propyl nitrite

prono

1415

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1416

CH₃CH(NH₂)COOH

Alanine

alanine

1417

CH₃NHCH₂COOH

Sarcosine

sarcosine

1418

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1419

NH₂COOC₂H₅

Urethane

urethane

1420

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1421

C₅H₈O

Cyclopentanone

c120923

1422

C₅H₈O

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

c1487156

1423

C₅H₈O

Methyl cyclopropyl ketone

c765435

1424

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1425

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1426

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1427

C₄H₈O₂

1,3-Dioxane

dioxan13

1428

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1429

C₄H₈O₂

1,4-Dioxane

dioxan14

1430

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1431

C₄H₈O₂

Ethyl acetate

c141786

1432

C₄H₈OS

s-Ethyl thioacetate

c625605

1433

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1434

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1435

C₄H₉NO

Butanamide

c541355

1436

C₄H₉NO

Propanamide, 2-methyl-

c563837

1437

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1438

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1439

C₅H₁₀O

2-methylbutyraldehyde

2meba

1440

C₅H₁₀O

2-Pentanone

mpk

1441

C₅H₁₀O

3-Pentanone

dek

1442

C₅H₁₀O

Cyclopentanol

c96413

1443

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1444

C₅H₁₀O

Pentanal

pal

1445

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1446

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1447

C₅H₁₀S

Cyclopentanethiol

c1679078

1448

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1449

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1450

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1451

C₄H₁₀O₂

1,3-Butanediol

budiol13

1452

C₄H₁₀O₂

1,4-Butanediol

budiol14

1453

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1454

C₄H₁₀OS

Diethyl sulfoxide

c70291

1455

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1456

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1457

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1458

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1459

C₅H₁₂O

1-Pentanol

pentanol1

1460

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1461

C₅H₁₂O

2-Pentanol

peol2

1462

C₅H₁₂O

3-Pentanol

pentan3ol

1463

C₅H₁₂O

Butane, 1-methoxy-

meobu

1464

C₅H₁₂O

Propane, 1-ethoxy-

proet

1465

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1466

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1467

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1468

C₅H₁₂S

1-Pentanethiol

c110667

1469

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1470

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1471

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1472

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1473

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1474

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1475

C₅H₁₂S

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

c6163640

1476

C₄F₂

difluorobutadiyne

c4f2

1477

ClCOClCO

Oxalyl chloride

oxcl

1478

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1479

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1480

B₂F₄

Diboron tetrafluoride

b2f4

1481

B₂Cl₄

Diboron tetrachloride

b2cl4

1482

C₂F₄

Tetrafluoroethylene

c2f4

1483

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1484

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1485

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1486

CFClCClF

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

cfclcclf

1487

CFClCFCl

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

cfclcfcl

1488

C₂FCl₃

fluorotrichloroethene

c2fcl3

1489

C₂Cl₄

Tetrachloroethylene

c2cl4

1490

C₂Br₄

tetrabromoethene

c2br4

1491

CF₃OF

Trifluoromethylhypofluorite

cf3of

1492

SiF₅^-

silicon pentafluoride anion

sif5-

1493

SOF₄

Sulfur tetrafluoride oxide

sof4

1494

PF₅

Phosphorus pentafluoride

pf5

1495

AsF₅

Arsenic pentafluoride

asf5

1496

PCl₅

Phosphorus pentachloride

pcl5

1497

SF₅⁺

pentafluoro sulfur cation

sf5+

1498

SbCl₅

Antimony pentachloride

sbcl5

1499

BrF₅

bromine pentafluoride

brf5

1500

ClF₅

chlorinepentafluoride

clf5

1501

IF₅

pentafluoroiodine

if5

1502

CF₃CHO

trifluoroacetaldehyde

cf3cho

1503

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1504

CHFClCHClF

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

chfclchclf

1505

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1506

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1507

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1508

CHFClCHFCl

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

chfclchfcl

1509

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1510

CHCl₂CHCl₂

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

chcl2chcl2

1511

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1512

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1513

CF₃COOH

trifluoroacetic acid

cf3cooh

1514

C₄H₃ClO

Furan, 2-chloro

fur2cl

1515

C₄H₃ClO

Furan,3-chloro

fur3cl

1516

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1517

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1518

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1519

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1520

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1521

C₄H₈Cl₂

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

c2211678

1522

C₄H₈Cl₂

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

c4028562

1523

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1524

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1525

C₄H₈O₂

Butanoic acid

bua

1526

C₆H₅CH₂

benzyl radical

benzyl

1527

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1528

C₆H₅CH₃

toluene

1529

C₇H₈

cycloheptatriene

cht

1530

C₇H₈

Norbornadiene

norbor

1531

C₇H₈

Quadricyclane

qucy

1532

C₇H₁₂

Norbornane

nor

1533

C₇H₁₄

cycloheptane

c7h14

1534

C₇H₁₆

2-methylhexane

2mhex

1535

C₇H₁₆

3-methylhexane

hex3m

1536

C₇H₁₆

heptane

1537

CH(CN)₃

tricyanomethane

mecn3

1538

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1539

C₆H₇N

2-Methylpyridine

1540

C₆H₅NH₂

aniline

1541

C₆H₁₃N

2-Methylpiperidine

pip2m

1542

C₆H₁₃N

cyclohexanamine

cham

1543

C₆H₁₅N

triethylamine

tea

1544

N₂O₅

Dinitrogen pentoxide

n2o5

1545

C₄H₂O₃

Maleic Anhydride

malan

1546

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1547

C₅H₄O₂

furfural

1548

C₅H₅NO

2(1H)-Pyridinone

c72762006

1549

C₅H₅NO

2(3H)-Pyridinone

c9000048

1550

C₅H₅NO

2(5H)-Pyridinone

c9000037

1551

C₅H₅NO

2-Pyridinol

c109104

1552

C₅H₅NO

3(2H)-Pyridinone

c9000004

1553

C₅H₅NO

3(4H)-Pyridinone

c9000026

1554

C₅H₅NO

3(6H)-Pyridinone

c9000015

1555

C₅H₅NO

3-Pyridinol

c109002

1556

C₅H₅NO

4(1H)-Pryidinone

c9000060

1557

C₅H₅NO

4(3H)-Pryidinone

c9000059

1558

C₅H₅NO

4-Pyridinol

c626642

1559

C₆H₅OH

phenol

1560

C₆H₆O

2,4-Cyclohexadienone

c24599573

1561

C₆H₆O

2,5-Cyclohexadienone

c5664335

1562

C₆H₅SH

Benzenethiol

phsh

1563

HO₂CCHNH₂CH₂OH

Serine

serine

1564

C₅H₈O₂

Acetylacetone

acac

1565

C₄H₈O₂S

Sulfolane

sulfolane

1566

C₇H₁₀

Norbornene

norbornene

1567

CH(C₂H₃)₃

trivinyl methane

tvm

1568

C₆H₁₀O

cyclohexanone

chexo

1569

C₆H₁₂O

hexanal

c6h12o

1570

C₆H₁₂O

Oxepane

oxepane

1571

C₃H₇OC₃H₇

di-n-propyl ether

propr

1572

F₂CCCF₂

tetrafluoroallene

pfa

1573

CF₃COO^-

trifluoro acetate anion

cf3coo-

1574

CF₃COF

trifluoroacetyl fluoride

cf3cof

1575

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1576

PF₆^-

Hexafluorophosphate ion

pf6-

1577

SF₆

Sulfur Hexafluoride

sf6

1578

SeF₆

Selenium hexafluoride

sef6

1579

SF₅Cl

sulfur chloropentafluoride

sf5cl

1580

CF₃CHF₂

pentafluoroethane

cf3chf2

1581

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1582

CF₃CHCl₂

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

cf3chcl2

1583

CHCl₂CClF₂

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

chcl2cclf2

1584

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1585

C₆H₅F

Fluorobenzene

bzf

1586

C₆H₅Cl

chlorobenzene

bzcl

1587

C₆H₅Br

bromobenzene

bzbr

1588

C₈H₆

Calicene

calicene

1589

C₆H₅CCH

phenylacetylene

phac

1590

C₈H₆

benzocyclobutadiene

bcbd

1591

C₈H₆

Pentalene

pentalene

1592

C₆H₅CHCH₂

Styrene

styrene

1593

C₈H₈

cubane

1594

C₈H₈

cyclooctatetraene

cot

1595

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1596

CH₃C₆H₄CH₃

meta-xylene

mxylene

1597

CH₃C₆H₄CH₃

paraxylene

pxylene

1598

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1599

C₈H₁₆

cyclooctane

cyclooct

1600

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1601

C₈H₁₈

Octane

c8h18

1602

C₆H₅CN

phenyl cyanide

phcn

1603

C₆H₁₂N₂

Triethylenediamine

ted

1604

C₄O₄^--

squarate dianion

c4o4--

1605

S₄N₄

Tetrasulfur tetranitride

s4n4

1606

S₈

Octasulfur

1607

C₆H₄O₂

parabenzoquinone

pbq

1608

C₄H₄N₂O₂

Uracil

uracil

1609

C₆H₅OCH₃

Anisole

anisole

1610

C₅H₉NO₂

Proline

proline

1611

C₆H₁₂O₂

Methyl pivalate

c598981

1612

C₆H₁₂O₂

Hexanoic acid

hexa

1613

C₄F₄

tetrafluorcyclobutadiene

c4f4

1614

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1615

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1616

CF₂ClCF₂Cl

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

cf2clcf2cl

1617

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1618

CF₂ClCFCl₂

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

cf2clcfcl2

1619

CF₃CCl₃

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

cf3ccl3

1620

C₂F₆

hexafluoroethane

c2f6

1621

C₂Cl₆

hexachloroethane

c2cl6

1622

IF₇

Iodine heptafluoride

if7

1623

C₆H₄F₂

metadifluorobenzene

mdfb

1624

C₆H₄F₂

orthodifluorobenzene

odfb

1625

C₆H₄F₂

1,4-difluorobenzene

pdfb

1626

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1627

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1628

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1629

C₆H₅NO

nitrosobenzene

bzno

1630

C₉H₈

Indene

indene

1631

C₉H₈

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

snt

1632

C₉H₁₂

n-propyl benzene

prbz

1633

C₉H₂₀

Nonane

nonane

1634

C(CN)₄

tetracyanomethane

c5n4

1635

C₅H₄N₄

purine

1636

C₈H₇N

Indole

indole

1637

C₃H₃N₃O₃

cyanuric acid

cyanuric

1638

C₆H₅NO₂

Nitrobenzene

c6h5no2

1639

C₆H₅COOH

benzoic acid

benzo

1640

CH₃COC₆H₅

acetophenone

acph

1641

C₃Cl₃N₃

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

c3cl3n3

1642

C₃F₆

hexafluoropropene

c3f6

1643

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1644

C₈H₁₈O

1-Octanol

octanol

1645

C₁₀H₈

Azulene

azu

1646

C₁₀H₈

naphthalene

naph

1647

C₁₀H₁₀

bullvalene

bullv

1648

C₁₀H₁₆

adamantane

1649

C₆N₄

Tetracyanoethylene

tcne

1650

C₁₀H₂₂

Decane

decane

1651

C₄F₆

perfluorobutadiene

c4f6

1652

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1653

C₃F₈

perfluoropropane

c3f8

1654

Fe(CO)₅

Iron pentacarbonyl

ipc

1655

Fe(C₅H₅)₂

ferrocene

fecp2

1656

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1657

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1658

C₁₂H₈

Acenaphthylene

acenaph

1659

C₁₂H₈

biphenylene

biph

1660

C₁₂H₁₀

biphenyl

1661

C₁₂H₁₀

Heptalene

heptalene

1662

C₆H₁₂O₆

Inositol

inositol

1663

C₆F₆

hexafluorobenzene

c6f6

1664

S₂F₁₀

disulphur decafluoride

s2f10

1665

C₁₃H₁₀

Fluorene

fluorene

1666

C₁₄H₁₀

Anthracene

anth

1667

C₁₄H₁₀

Phenanthrene

phenanthrene

1668

C₁₄H₁₄

Bibenzyl

bibenzyl

1669

C₁₂H₁₀N₂

azobenzene

1670

C₆H₅COC₆H₅

benzophenone

1671

C₁₆H₁₀

Pyrene

pyrene

1672

C₁₈H₁₂

Tetracene

tetracene

1673

C₁₉H₁₆

Triphenylmethane

tpm

1674

C₂₄H₁₂

Coronene

coronene

1675

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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