CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3PW91 /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	CuH	Copper monohydride	¹Σ	C_∞v
19	Be	Beryllium atom	¹S	K_h
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg	Magnesium atom	¹S	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	MgH	magnesium monohydride	²Σ	C_∞v
24	ZnH⁺	Zinc, protonated
25	BeH₂⁺	Beryllium dihydride cation
26	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
27	B	Boron atom	²P	K_h
28	B	Boron atom	⁴P	K_h
29	B⁺	Boron atom cation	¹S	K_h
30	Al	Aluminum atom	²P	K_h
31	Al^-	Aluminum atom anion	³P	K_h
32	Al⁺	Aluminum atom cation	¹S	K_h
33	Ga	Gallium atom	²P
34	Ga^-	Gallium atom anion	³P	O_h
35	Ga⁺	Gallium atom cation	¹S
36	BH	Boron monohydride	¹Σ	C_∞v
37	BH	Boron monohydride	³Π	C_∞v
38	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
39	GaH	Gallium monohydride	¹Σ	C_∞v
40	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃	aluminum trihydride	¹A₁^'	D_3h
44	AlH₃^-	aluminum trihydride anion		C_3v
45	ScH₃	Scandium trihydride	¹A₁^'	D_3h
46	ScH₃	Scandium trihydride	¹A₁	C_3v
47	BH₄	borohydride	²B₂	C_2v
48	BH₄^-	borohydride anion	¹A₁	T_d
49	C	Carbon atom	³P₀	K_h
50	C	Carbon atom	³P₁	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	¹S	K_h
55	Si^-	Silicon atom anion	⁴S	K_h
56	Si⁺	Silicon atom cation	²P	K_h
57	Ge	Germanium atom	³P	K_h
58	Ge^-	Germanium anion	⁴S	K_h
59	Ge⁺	Germanium cation	²P	K_h
60	CH	Methylidyne	²Π_1/2	C_∞v
61	SiH	Silylidyne	²Π	C_∞v
62	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
63	GeH	germylidene	²Π	C_∞v
64	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
65	CH₂	Methylene	³B₁	C_2v
66	CH₂	Methylene	³Σ_G	D_∞h
67	CH₂^-	methylene anion	²B₁	C_2v
68	CH₂⁺	methylene cation	²A₁	C_2v
69	CH₂⁺	methylene cation	²Π	D_∞h
70	GeH₂	germylene	¹A₁	C_2v
71	CH₃	Methyl radical	²A₁	D_3h
72	SiH₃	Silyl radical	²A₁	C_3v
73	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
74	GeH₃	Germyl radical	²A₁	C_3v
75	GeH₃⁺	germyl cation	¹A₁^'	D_3h
76	CH₄	Methane	¹A₁	T_d
77	CH₄^-	Methane anion	²A₁	T_d
78	CH₄^-	Methane anion	²A₁	C_3v
79	SiH₂D₂	silane-d2
80	SiH₄	Silane	¹A₁	T_d
81	GeH₄	Germane	¹A₁	T_d
82	SiH₅⁺	Silane, protonated
83	N	Nitrogen atom	⁴S	K_h
84	N	Nitrogen atom	²D	K_h
85	N⁺	Nitrogen atom cation	³P	K_h
86	P	Phosphorus atom	⁴S	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	As⁺	Arsenic cation	³P	K_h
91	PH	phosphorus monohydride	³Σ^-	C_∞v
92	AsH	Arsenic monohydride	³Σ	C_∞v
93	NH₂	Amino radical	²B₁	C_2v
94	NH₂⁺	Amino cation	³B₁	C_2v
95	NH₂⁺	Amino cation	¹A₁	C_2v
96	NH₃	Ammonia	¹A₁	C_3v
97	NH₃^-	Ammonia anion	²A₁	C_3v
98	PH₃	Phosphine	¹A₁	C_3v
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃	Arsine	¹A₁	C_3v
101	AsH₃⁺	Arsine cation	²A₁	C_3v
102	AsH₄⁺	Arsonium
103	NH₄	Ammonium radical
104	NH₄⁺	ammonium cation	¹A₁	T_d
105	PH₄	Phosphoranyl radical
106	PH₄⁺	phosphonium cation
107	O	Oxygen atom	³S	K_h
108	O⁺	Oxygen atom cation	⁴S	K_h
109	S	Sulfur atom	³P	K_h
110	S	Sulfur atom
111	S^-	Sulfur atom anion	²P	K_h
112	S⁺	Sulfur atom cation	⁴S	K_h
113	Se	Selenium atom	³P	K_h
114	Se^-	Selenium atom anion	²P	K_h
115	Se⁺	Selenium atom cation	⁴S	K_h
116	OH	Hydroxyl radical	²Π	C_∞v
117	OH^-	hydroxide anion	¹Σ	C_∞v
118	OH⁺	hydoxyl cation	³Σ	C_∞v
119	DS	Mercapto-d	²Π	C_∞v
120	HS	Mercapto radical	²Π	C_∞v
121	HS^-	mercapto anion	¹Σ	C_∞v
122	HS⁺	sulfur monohydride cation	³Σ	C_∞v
123	CrH	Chromium hydride	⁶Σ	C_∞v
124	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
125	HSe	Selenium monohydride	²Π	C_∞v
126	HSe^-	selenium monohydride anion	¹Σ	C_∞v
127	HSe⁺	selenium monohydride cation	³Σ	C_∞v
128	D₂O	Deuterium oxide	¹A₁	C_2v
129	H₂O	Water	¹A₁	C_2v
130	H₂O^-	water anion	²A₁	C_2v
131	H₂O^-	water anion	²A^'	C_s
132	H₂O⁺	water cation	²B₁	C_2v
133	HDO	Water-d1	¹A₁	C_2v
134	H₂S	Hydrogen sulfide	¹A₁	C_2v
135	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
136	H₂Se	Hydrogen selenide	¹A₁	C_2v
137	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
138	H₃O⁺	hydronium cation	¹A₁	C_3v
139	H₃S⁺	Sulfonium cation	¹A₁	C_3v
140	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
141	F	Fluorine atom	²P	K_h
142	F^-	Fluorine atom anion	¹S	K_h
143	F⁺	Fluorine atom cation	³S	K_h
144	F⁺	Fluorine atom cation	¹D	K_h
145	Cl	Chlorine atom	²P	K_h
146	Cl^-	Chlorine atom anion	¹S	K_h
147	Cl⁺	Chlorine atom cation	³P	K_h
148	Cl⁺	Chlorine atom cation	¹D	K_h
149	Br	Bromine atom	²P	K_h
150	Br^-	Bromine atom anion	¹S	K_h
151	Br⁺	Bromine atom cation	³P	K_h
152	HF	Hydrogen fluoride	¹Σ	C_∞v
153	HF^-	hydrogen fluoride anion	²Σ	C_∞v
154	HF⁺	hydrogen fluoride cation	²Π	C_∞v
155	HCl	Hydrogen chloride	¹Σ	C_∞v
156	HCl^-	hydrogen chloride anion	²Σ	C_∞v
157	HCl⁺	hydrogen chloride cation	²Π	C_∞v
158	HBr	hydrogen bromide	¹Σ	C_∞v
159	HBr^-	hydrogen bromide anion	²Σ	C_∞v
160	HBr⁺	hydrogen bromide cation	²Π	C_∞v
161	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
162	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
163	Ne	Neon atom	¹S	K_h
164	Ne	Neon atom
165	Ne⁺	Neon atom cation	²P	K_h
166	Ar	Argon atom	¹S	K_h
167	Kr	Krypton atom	¹S	K_h
168	Kr⁺	Krypton cation	²P	K_h
169	HeLi⁺	Helium Lithium cation
170	ArH⁺	Argon hydride cation	¹Σ	C_∞v
171	KrH⁺	Protonated Krypton	¹Σ	C_∞v
172	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
173	NaLi	lithium sodium	¹Σ	C_∞v
174	Na₂	Sodium diatomic	¹Σ_g	D_∞h
175	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
176	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
177	BeMg	Beryllium Magnesium	¹Σ	C_∞v
178	LiAl	Lithium Aluminum
179	NaAl	Sodium aluminum	¹Σ	C_∞v
180	BAl	Boron Aluminum	³Σ	C_∞v
181	BGa	Boron Gallium	³Σ	C_∞v
182	AlGa	Aluminum Gallium	³Σ	C_∞v
183	AlGa	Aluminum Gallium	¹Σ	C_∞v
184	HBBH	Diborane(2)	³Σ_G	D_∞h
185	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
186	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
187	B₂H₆	Diborane	¹A_g	D_2h
188	B₂H₆⁺	Diborane cation
189	AlC	Aluminum carbide	⁴Σ	C_∞v
190	BSi	Boron silicide	⁴Σ	C_∞v
191	BSi	Boron silicide	²Σ	C_∞v
192	GeC	Germanium monocarbide	¹Σ	C_∞v
193	SiGe	Silicon Germanium
194	C₂H	Ethynyl radical	²Σ	C_∞v
195	C₂H^-	Ethynyl anion	¹Σ	C_∞v
196	C₂H₂	Acetylene	¹Σ_g	D_∞h
197	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
198	C₂H₂⁺	acetylene cation
199	H₂CC^-	vinylidene anion
200	HCCH^-	acetylene anion
201	HCCH^-	acetylene anion
202	Si₂H₂	disilyne
203	Si₂H₂	disilyne
204	Si₂H₂	disilyne
205	Si₂H₂	disilyne
206	CH₃Li	methyl lithium	¹A₁	C_3v
207	CH₂BH	methyleneborane	¹A₁	C_2v
208	C₂H₃	vinyl	²A^'	C_s
209	C₂H₃^-	vinyl anion	¹A^'	C_s
210	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
211	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
212	C₂H₄	Ethylene	¹A_g	D_2h
213	C₂H₄⁺	Ethylene cation	²B₃	D₂
214	Si₂H₄	Disilene
215	Si₂H₄	Disilene
216	Si₂H₄	Disilene
217	CH₃BH₂	methylborane	¹A^'	C_s
218	C₂H₅	Ethyl radical	²A^'	C_s
219	C₂H₆	Ethane	¹A_1g	D_3d
220	Si₂H₆	disilane	¹E_u	D_3d
221	GeH₃CH₃	methyl germane	¹A₁	C_3v
222	LiN	Lithium Nitride	³Σ	C_∞v
223	LiP	Lithium monophosphide
224	LiP	Lithium monophosphide
225	MgN	Magnesium Nitride
226	MgN	Magnesium Nitride
227	BP	Boron monophosphide	³Π	C_∞v
228	BP	Boron monophosphide	¹Σ	C_∞v
229	GaP	Gallium monophosphide	³Σ	C_∞v
230	GaP	Gallium monophosphide	¹Σ	C_∞v
231	GaAs	Gallium arsenide	³Π
232	GaAs	Gallium arsenide	¹Σ
233	CN	Cyano radical	²Σ	C_∞v
234	SiP	Silicon monophosphide	²Π	C_∞v
235	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
236	N₂	Nitrogen diatomic
237	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
238	PN	Phosphorus mononitride	¹Σ	C_∞v
239	HNC	hydrogen isocyanide	¹Σ	C_∞v
240	HCN	Hydrogen cyanide	¹Σ	C_∞v
241	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
242	HNC⁺	hydrogen isocyanide cation
243	HCP	Phosphaethyne	¹Σ	C_∞v
244	HCP⁺	Phosphaethyne cation
245	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
246	LiNH₂	lithium amide
247	HBNH	Boranimine	¹Σ	C_∞v
248	H₂NN	Isodiazene
249	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
250	CH₂NH	Methanimine	¹A^'	C_s
251	CH₂NH⁺	Methanimine cation
252	CHNH₂	aminomethylene
253	CHNH₂⁺	Aminocarbene cation
254	CH₂PH	Phosphaethene	¹A^'	C_s
255	BH₂NH₂	Boranamine
256	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
257	N₂H₄	Hydrazine	¹A	C₂
258	CH₃NH₂	methyl amine	¹A^'	C_s
259	CH₃PH₂	Methyl phosphine	¹A^'	C_s
260	SiH₃NH₂	Silane, amino
261	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
262	BH₃PH₃	borane phosphine
263	BH₃NH₃	borane ammonia	¹A₁	C_3v
264	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
265	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
266	N₂H₇⁺	ammonia ammonium dimer
267	LiSe	Lithium monoselenide
268	BO	boron monoxide	²Σ	C_∞v
269	GaO	Gallium monoxide	²Σ	C_∞v
270	GaS	Gallium monosulfide
271	CO	Carbon monoxide	¹Σ	C_∞v
272	CO^-	carbon monoxide anion	²Π	C_∞v
273	CO⁺	carbon monoxide cation	²Σ	C_∞v
274	CS	carbon monosulfide	¹Σ	C_∞v
275	SiO	Silicon monoxide	¹Σ	C_∞v
276	SiS	silicon monosulfide	¹Σ	C_∞v
277	CSe	Carbon monoselenide	¹Σ	C_∞v
278	GeO	Germanium monoxide	¹Σ	C_∞v
279	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
280	GeS	Germanium monosulfide	¹Σ	C_∞v
281	SiSe	Silicon Monoselenide
282	SiSe⁺	Silicon Monoselenide cation
283	GeSe	Germanium monoselenide
284	NO	Nitric oxide	²Π	C_∞v
285	NO^-	nitric oxide anion	³Σ	C_∞v
286	NO⁺	nitric oxide cation	¹Σ	C_∞v
287	NS	Mononitrogen monosulfide	²Π	C_∞v
288	PO	Phosphorus monoxide	²Π	C_∞v
289	PS	phosphorus sulfide	²Σ	C_∞v
290	NSe	Nitrogen monoselenide	²Π	C_∞v
291	AsS	Arsenic monosulfide	²Π	C_∞v
292	PSe	Phosphorus monoselenide	²Π	C_∞v
293	AsSe	Arsenic monoselenide	²Π	C_∞v
294	O₂	Oxygen diatomic	³Σ_g	D_∞h
295	O₂^-	oxygen diatomic anion	²Π	D_∞h
296	O₂^--	dioxygen dianion
297	SO	Sulfur monoxide	³Σ	C_∞v
298	SO	Sulfur monoxide	¹Σ	C_∞v
299	SO⁺	sulfur monoxide cation	²Π	C_∞v
300	S₂	Sulfur diatomic	³Σ_g	D_∞h
301	SeO	Selenium monoxide	³Σ	C_∞v
302	Se₂	Selenium diatomic	³Σ_g	D_∞h
303	LiOH	lithium hydroxide	¹Σ	C_∞v
304	BeOH	beryllium monohydroxide	²A^'	C_s
305	HBO	Boron hydride oxide	¹Σ	C_∞v
306	HBS	hydrogen boron sulfide	¹Σ	C_∞v
307	COH	Hydroxymethylidyne
308	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
309	HCO	Formyl radical	²A^'	C_s
310	HCO^-	formyl anion	¹A^'	C_s
311	HCO⁺	Formyl cation	¹Σ	C_∞v
312	HNO	Nitrosyl hydride	¹A^'	C_s
313	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
314	NOH	Hydroxyimidogen	³A^"	C_s
315	NOH⁺	O-protonated nitric oxide	²A^'	C_s
316	HO₂⁺	Hydroperoxy cation	³A^"	C_s
317	HSO⁺	Sulfur Monoxide, S-protonated
318	SOH	Sulfur Hydroxide
319	SOH⁺	Sulfur Monoxide, protonated
320	H₂CO	Formaldehyde	¹A₁	C_2v
321	H₂CO^-	formaldehyde anion	²A^'	C_s
322	H₂CO^-	formaldehyde anion
323	H₂CO⁺	formaldehyde cation	²B₂	C_2v
324	H₂CS	Thioformaldehyde	¹A₁	C_2v
325	H₂CS^-	thioformaldehyde anion
326	H₂CS^-	thioformaldehyde anion
327	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
328	H₂CSe	Selenoformaldehyde
329	H₂NO	nitroxide	²B₁	C_2v
330	H₂NO	nitroxide	²A^'	C_s
331	H₂O₂	Hydrogen peroxide	¹A	C₂
332	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
333	H₂OO	water oxide
334	HOSH	hydrogen thioperoxide
335	H₂S₂	Disulfane	¹A	C₂
336	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
337	H₂Se₂	hydrogen diselenide
338	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
339	CH₃O^-	methoxy anion	¹A₁	C_3v
340	CH₃O⁺	Methoxy cation	³A₁	C_3v
341	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
342	NH₂OH	hydroxylamine	¹A^'	C_s
343	NH₂OH⁺	Hydroxylamine cation
344	NH₂SH	Thiohydroxylamine
345	NH₂SH	Thiohydroxylamine
346	NH₃S	sulfidoazane
347	CH₃OH	Methyl alcohol	¹A^'	C_s
348	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
349	CH₃SH	Methanethiol	¹A^'	C_s
350	CH₃SH⁺	Methanethiol cation	²A^"	C_s
351	SiH₃OH	silanol
352	CH₃SeH	Methane selenol	¹A^'	C_s
353	NH₂OH₂⁺	protonated hydroxylamine
354	NH₃OH⁺	N-protonated hydroxylamine
355	H₂OH₂O	water dimer	¹A^'	C_s
356	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
357	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
358	LiF	lithium fluoride	¹Σ	C_∞v
359	LiCl	lithium chloride	¹Σ	C_∞v
360	NaF⁺	sodium fluoride cation	²Σ	C_∞v
361	NaCl	Sodium Chloride	¹Σ	C_∞v
362	LiBr	Lithium Bromide	¹Σ	C_∞v
363	LiF⁺	lithium fluoride cation	²Π	C_∞v
364	TiCl	Titanium Monochloride	⁴Σ	C_∞v
365	ZnF	Zinc monofluoride	²Σ	C_∞v
366	BF	Boron monofluoride	¹Σ	C_∞v
367	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
368	GaF	Gallium monofluoride	¹Σ	C_∞v
369	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
370	AlBr	Aluminum monobromide
371	GaCl	Gallium monochloride	¹Σ_G	C_∞v
372	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
373	GaBr	Gallium monobromide
374	CF	Fluoromethylidyne	²Π	C_∞v
375	SiF	silicon monofluoride	²Π	C_∞v
376	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
377	SiCl	Clorosilylidyne	²Π	C_∞v
378	CBr	Carbon monobromide	²Π	C_∞v
379	GeF	Germanium monofluoride	²Π	C_∞v
380	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
381	GeCl	Germanium monochloride	²Π	C_∞v
382	GeCl⁺	Germanium monochloride cation
383	SiBr	Silicon monobromide	²Π	C_∞v
384	SiBr⁺	Silicon monobromide cation
385	NCl	nitrogen monochloride	³Σ	C_∞v
386	AsCl	Arsenic monochloride	³Σ	C_∞v
387	PBr	Phosphorus monobromide
388	FO	Oxygen monofluoride	²Π	C_∞v
389	ClO	Monochlorine monoxide	²Π	C_∞v
390	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
391	SF	Monosulfur monofluoride	²Π	C_∞v
392	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
393	SCl	sulfur monochloride	²Π	C_∞v
394	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
395	BrO	Bromine monoxide	²Π	C_∞v
396	BrO⁺	Bromine monoxide cation
397	SBr	Sulfur monobromide radical
398	SBr⁺	Sulfur monobromide cation
399	SeCl	Selenium monochloride	²Π	C_∞v
400	SeBr	Selenium monobromide
401	BrCl	Bromine monochloride	¹Σ	C_∞v
402	F₂	Fluorine diatomic	¹Σ_g	D_∞h
403	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
404	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
405	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
406	ClF⁺	clorine monofluoride cation	²Π	C_∞v
407	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
408	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
409	BrF	Bromine monofluoride	¹Σ	C_∞v
410	Br₂	Bromine diatomic	¹Σ_g	D_∞h
411	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
412	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
413	HCF	Fluoromethylene	¹A^'	C_s
414	HCF	Fluoromethylene	³A^"	C_s
415	HSiF	fluorosilylene
416	HSiCl	Chlorosilylene
417	HSiBr	monobromosilylene
418	HOF	Hypofluorous acid	¹A^'	C_s
419	HOCl	hypochlorous acid	¹A^'	C_s
420	HOCl⁺	hypochlorous acid cation
421	HOBr	Hypobromous acid	¹A^'	C_s
422	F₂H⁺	Fluorine, protonated	¹A^'	C_s
423	ClFH⁺	Chlorine fluoride, F-protonated
424	FClH⁺	Chlorine fluoride, Cl-protonated
425	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
426	CH₂Br	bromomethyl radical
427	CH₂F	fluoromethyl radical	²A	C_s
428	CH₂F⁺	fluoromethyl cation
429	CH₂Cl⁺	chloromethyl cation
430	CH₂Cl	chloromethyl radical	²A^'	C_s
431	CH₂Cl	chloromethyl radical	²B₁	C_2v
432	NH₂Cl	chloramine	¹A^'	C_s
433	CH₃F⁺	methyl fluoride cation
434	CH₃F	Methyl fluoride	¹A₁	C_3v
435	CH₃Cl	Methyl chloride	¹A₁	C_3v
436	CH₃Cl⁺	Methyl chloride cation
437	SiH₃F	monofluorosilane	¹A₁	C_3v
438	SiH₃Cl	chlorosilane	¹A₁	C₁
439	CH₃Br	methyl bromide	¹A₁	C_3v
440	GeH₃F	monofluorogermane
441	GeH₃Cl	monochlorogermane
442	SiH₃Br	bromosilane	¹A₁	C_3v
443	NH₃Cl⁺	protonated monochloroammonia
444	CH₃ClH⁺	methyl chloride, protonated
445	NH₄Cl	Ammonium chloride
446	LiNe⁺	Lithium Neon cation
447	Ar₂	Argon diatomic	¹S_g	D_∞h
448	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
449	C₃	carbon trimer	¹Σ_g	D_∞h
450	C₃	carbon trimer	¹A₁	C_2v
451	SiC₂	Silicon dicarbide
452	C₃H₄	cyclopropene	¹A₁	C_2v
453	CH₂CCH₂	allene	¹A₁	D_2d
454	CH₃CCH	propyne	¹A^'	C_3v
455	C₃H₅	Allyl radical	²A₂	C_2v
456	C₃H₆	Cyclopropane	¹A₁^'	D_3h
457	CH₂CHCH₃	Propene	¹A^'	C_s
458	C₃H₇	n-Propyl radical	²A^"	C₁
459	C₃H₇⁺	cyclopropane, protonated
460	CH₃CHCH₃	Isopropyl radical	²A	C₂
461	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
462	C₃H₈	Propane	¹A₁	C_2v
463	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
464	Si₃H₈	trisilane
465	LiCN	lithium cyanide	¹Σ	C*V LiCN
466	ZnCN	Zinc monocyanide	²Σ	C_∞v
467	ZnNC	Zinc isocyanide	²Σ	C_∞v
468	AlCN	Aluminum monocyanide
469	AlNC	Aluminum isocyanide
470	CNN	Diazocarbene
471	N₃	azide radical	²Π_g	D_∞h
472	N₃⁺	azide cation	³Σ_g	D_∞h
473	N₃⁺	azide cation	³Σ	C_∞v
474	HN₃	hydrogen azide	¹A^'	C_s
475	HN₃⁺	Hydrazoic acid cation
476	HNCNH	diiminomethane	¹A	C₂
477	HNNNH⁺	1,2-Triazadienium
478	NH₂NN⁺	hydrazoic acid, protonated
479	CH₃CN	Acetonitrile	¹A₁	C_3v
480	CH₃CN^-	acetonitrile anion	²E	C_3v
481	CH₃CN^-	acetonitrile anion	²A^'	C_s
482	CH₃NC	methyl isocyanide	¹A₁	C_3v
483	CHNCH₂	2H-Azirine
484	CHNHCH	1H-Azirine
485	H₂CCNH	Ethenimine
486	H₂CNCH	methyleneaminomethylene
487	HCCNH₂	Ethynamine
488	HCNCH₂⁺	2H-Azirine cation
489	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
490	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
491	NH₂CNH⁺	cyanamide, cn protonated
492	NH₃CN⁺	cyanamide, amine protonated
493	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
494	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
495	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
496	CH₃CH₂NH₂	Ethylamine
497	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
498	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
499	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
500	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

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

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

100

AsH₃

Arsine

¹A₁

C_3v

101

AsH₃⁺

Arsine cation

²A₁

C_3v

102

AsH₄⁺

Arsonium

103

NH₄

Ammonium radical

104

NH₄⁺

ammonium cation

¹A₁

T_d

105

PH₄

Phosphoranyl radical

106

PH₄⁺

phosphonium cation

107

Oxygen atom

³S

K_h

108

O⁺

Oxygen atom cation

⁴S

K_h

109

Sulfur atom

³P

K_h

110

Sulfur atom

111

S^-

Sulfur atom anion

²P

K_h

112

S⁺

Sulfur atom cation

⁴S

K_h

113

Selenium atom

³P

K_h

114

Se^-

Selenium atom anion

²P

K_h

115

Se⁺

Selenium atom cation

⁴S

K_h

116

Hydroxyl radical

²Π

C_∞v

117

OH^-

hydroxide anion

¹Σ

C_∞v

118

OH⁺

hydoxyl cation

³Σ

C_∞v

119

Mercapto-d

²Π

C_∞v

120

Mercapto radical

²Π

C_∞v

121

HS^-

mercapto anion

¹Σ

C_∞v

122

HS⁺

sulfur monohydride cation

³Σ

C_∞v

123

CrH

Chromium hydride

⁶Σ

C_∞v

124

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

125

HSe

Selenium monohydride

²Π

C_∞v

126

HSe^-

selenium monohydride anion

¹Σ

C_∞v

127

HSe⁺

selenium monohydride cation

³Σ

C_∞v

128

D₂O

Deuterium oxide

¹A₁

C_2v

129

H₂O

Water

¹A₁

C_2v

130

H₂O^-

water anion

²A₁

C_2v

131

H₂O^-

water anion

²A^'

C_s

132

H₂O⁺

water cation

²B₁

C_2v

133

HDO

Water-d1

¹A₁

C_2v

134

H₂S

Hydrogen sulfide

¹A₁

C_2v

135

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

136

H₂Se

Hydrogen selenide

¹A₁

C_2v

137

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

138

H₃O⁺

hydronium cation

¹A₁

C_3v

139

H₃S⁺

Sulfonium cation

¹A₁

C_3v

140

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

141

Fluorine atom

²P

K_h

142

F^-

Fluorine atom anion

¹S

K_h

143

F⁺

Fluorine atom cation

³S

K_h

144

F⁺

Fluorine atom cation

¹D

K_h

145

Chlorine atom

²P

K_h

146

Cl^-

Chlorine atom anion

¹S

K_h

147

Cl⁺

Chlorine atom cation

³P

K_h

148

Cl⁺

Chlorine atom cation

¹D

K_h

149

Bromine atom

²P

K_h

150

Br^-

Bromine atom anion

¹S

K_h

151

Br⁺

Bromine atom cation

³P

K_h

152

Hydrogen fluoride

¹Σ

C_∞v

153

HF^-

hydrogen fluoride anion

²Σ

C_∞v

154

HF⁺

hydrogen fluoride cation

²Π

C_∞v

155

HCl

Hydrogen chloride

¹Σ

C_∞v

156

HCl^-

hydrogen chloride anion

²Σ

C_∞v

157

HCl⁺

hydrogen chloride cation

²Π

C_∞v

158

HBr

hydrogen bromide

¹Σ

C_∞v

159

HBr^-

hydrogen bromide anion

²Σ

C_∞v

160

HBr⁺

hydrogen bromide cation

²Π

C_∞v

161

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

162

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

163

Neon atom

¹S

K_h

164

Neon atom

165

Ne⁺

Neon atom cation

²P

K_h

166

Argon atom

¹S

K_h

167

Krypton atom

¹S

K_h

168

Kr⁺

Krypton cation

²P

K_h

169

HeLi⁺

Helium Lithium cation

170

ArH⁺

Argon hydride cation

¹Σ

C_∞v

171

KrH⁺

Protonated Krypton

¹Σ

C_∞v

172

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

173

NaLi

lithium sodium

¹Σ

C_∞v

174

Na₂

Sodium diatomic

¹Σ_g

D_∞h

175

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

176

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

177

BeMg

Beryllium Magnesium

¹Σ

C_∞v

178

LiAl

Lithium Aluminum

179

NaAl

Sodium aluminum

¹Σ

C_∞v

180

BAl

Boron Aluminum

³Σ

C_∞v

181

BGa

Boron Gallium

³Σ

C_∞v

182

AlGa

Aluminum Gallium

³Σ

C_∞v

183

AlGa

Aluminum Gallium

¹Σ

C_∞v

184

HBBH

Diborane(2)

³Σ_G

D_∞h

185

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

186

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

187

B₂H₆

Diborane

¹A_g

D_2h

188

B₂H₆⁺

Diborane cation

189

AlC

Aluminum carbide

⁴Σ

C_∞v

190

BSi

Boron silicide

⁴Σ

C_∞v

191

BSi

Boron silicide

²Σ

C_∞v

192

GeC

Germanium monocarbide

¹Σ

C_∞v

193

SiGe

Silicon Germanium

194

C₂H

Ethynyl radical

²Σ

C_∞v

195

C₂H^-

Ethynyl anion

¹Σ

C_∞v

196

C₂H₂

Acetylene

¹Σ_g

D_∞h

197

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

198

C₂H₂⁺

acetylene cation

199

H₂CC^-

vinylidene anion

200

HCCH^-

acetylene anion

201

HCCH^-

acetylene anion

202

Si₂H₂

disilyne

203

Si₂H₂

disilyne

204

Si₂H₂

disilyne

205

Si₂H₂

disilyne

206

CH₃Li

methyl lithium

¹A₁

C_3v

207

CH₂BH

methyleneborane

¹A₁

C_2v

208

C₂H₃

vinyl

²A^'

C_s

209

C₂H₃^-

vinyl anion

¹A^'

C_s

210

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

211

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

212

C₂H₄

Ethylene

¹A_g

D_2h

213

C₂H₄⁺

Ethylene cation

²B₃

D₂

214

Si₂H₄

Disilene

215

Si₂H₄

Disilene

216

Si₂H₄

Disilene

217

CH₃BH₂

methylborane

¹A^'

C_s

218

C₂H₅

Ethyl radical

²A^'

C_s

219

C₂H₆

Ethane

¹A_1g

D_3d

220

Si₂H₆

disilane

¹E_u

D_3d

221

GeH₃CH₃

methyl germane

¹A₁

C_3v

222

LiN

Lithium Nitride

³Σ

C_∞v

223

LiP

Lithium monophosphide

224

LiP

Lithium monophosphide

225

MgN

Magnesium Nitride

226

MgN

Magnesium Nitride

227

Boron monophosphide

³Π

C_∞v

228

Boron monophosphide

¹Σ

C_∞v

229

GaP

Gallium monophosphide

³Σ

C_∞v

230

GaP

Gallium monophosphide

¹Σ

C_∞v

231

GaAs

Gallium arsenide

³Π

232

GaAs

Gallium arsenide

¹Σ

233

Cyano radical

²Σ

C_∞v

234

SiP

Silicon monophosphide

²Π

C_∞v

235

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

236

N₂

Nitrogen diatomic

237

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

238

Phosphorus mononitride

¹Σ

C_∞v

239

HNC

hydrogen isocyanide

¹Σ

C_∞v

240

HCN

Hydrogen cyanide

¹Σ

C_∞v

241

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

242

HNC⁺

hydrogen isocyanide cation

243

HCP

Phosphaethyne

¹Σ

C_∞v

244

HCP⁺

Phosphaethyne cation

245

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

246

LiNH₂

lithium amide

247

HBNH

Boranimine

¹Σ

C_∞v

248

H₂NN

Isodiazene

249

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

250

CH₂NH

Methanimine

¹A^'

C_s

251

CH₂NH⁺

Methanimine cation

252

CHNH₂

aminomethylene

253

CHNH₂⁺

Aminocarbene cation

254

CH₂PH

Phosphaethene

¹A^'

C_s

255

BH₂NH₂

Boranamine

256

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

257

N₂H₄

Hydrazine

¹A

C₂

258

CH₃NH₂

methyl amine

¹A^'

C_s

259

CH₃PH₂

Methyl phosphine

¹A^'

C_s

260

SiH₃NH₂

Silane, amino

261

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

262

BH₃PH₃

borane phosphine

263

BH₃NH₃

borane ammonia

¹A₁

C_3v

264

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

265

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

266

N₂H₇⁺

ammonia ammonium dimer

267

LiSe

Lithium monoselenide

268

boron monoxide

²Σ

C_∞v

269

GaO

Gallium monoxide

²Σ

C_∞v

270

GaS

Gallium monosulfide

271

Carbon monoxide

¹Σ

C_∞v

272

CO^-

carbon monoxide anion

²Π

C_∞v

273

CO⁺

carbon monoxide cation

²Σ

C_∞v

274

carbon monosulfide

¹Σ

C_∞v

275

SiO

Silicon monoxide

¹Σ

C_∞v

276

SiS

silicon monosulfide

¹Σ

C_∞v

277

CSe

Carbon monoselenide

¹Σ

C_∞v

278

GeO

Germanium monoxide

¹Σ

C_∞v

279

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

280

GeS

Germanium monosulfide

¹Σ

C_∞v

281

SiSe

Silicon Monoselenide

282

SiSe⁺

Silicon Monoselenide cation

283

GeSe

Germanium monoselenide

284

Nitric oxide

²Π

C_∞v

285

NO^-

nitric oxide anion

³Σ

C_∞v

286

NO⁺

nitric oxide cation

¹Σ

C_∞v

287

Mononitrogen monosulfide

²Π

C_∞v

288

Phosphorus monoxide

²Π

C_∞v

289

phosphorus sulfide

²Σ

C_∞v

290

NSe

Nitrogen monoselenide

²Π

C_∞v

291

AsS

Arsenic monosulfide

²Π

C_∞v

292

PSe

Phosphorus monoselenide

²Π

C_∞v

293

AsSe

Arsenic monoselenide

²Π

C_∞v

294

O₂

Oxygen diatomic

³Σ_g

D_∞h

295

O₂^-

oxygen diatomic anion

²Π

D_∞h

296

O₂^--

dioxygen dianion

297

Sulfur monoxide

³Σ

C_∞v

298

Sulfur monoxide

¹Σ

C_∞v

299

SO⁺

sulfur monoxide cation

²Π

C_∞v

300

S₂

Sulfur diatomic

³Σ_g

D_∞h

301

SeO

Selenium monoxide

³Σ

C_∞v

302

Se₂

Selenium diatomic

³Σ_g

D_∞h

303

LiOH

lithium hydroxide

¹Σ

C_∞v

304

BeOH

beryllium monohydroxide

²A^'

C_s

305

HBO

Boron hydride oxide

¹Σ

C_∞v

306

HBS

hydrogen boron sulfide

¹Σ

C_∞v

307

COH

Hydroxymethylidyne

308

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

309

HCO

Formyl radical

²A^'

C_s

310

HCO^-

formyl anion

¹A^'

C_s

311

HCO⁺

Formyl cation

¹Σ

C_∞v

312

HNO

Nitrosyl hydride

¹A^'

C_s

313

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

314

NOH

Hydroxyimidogen

³A^"

C_s

315

NOH⁺

O-protonated nitric oxide

²A^'

C_s

316

HO₂⁺

Hydroperoxy cation

³A^"

C_s

317

HSO⁺

Sulfur Monoxide, S-protonated

318

SOH

Sulfur Hydroxide

319

SOH⁺

Sulfur Monoxide, protonated

320

H₂CO

Formaldehyde

¹A₁

C_2v

321

H₂CO^-

formaldehyde anion

²A^'

C_s

322

H₂CO^-

formaldehyde anion

323

H₂CO⁺

formaldehyde cation

²B₂

C_2v

324

H₂CS

Thioformaldehyde

¹A₁

C_2v

325

H₂CS^-

thioformaldehyde anion

326

H₂CS^-

thioformaldehyde anion

327

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

328

H₂CSe

Selenoformaldehyde

329

H₂NO

nitroxide

²B₁

C_2v

330

H₂NO

nitroxide

²A^'

C_s

331

H₂O₂

Hydrogen peroxide

¹A

C₂

332

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

333

H₂OO

water oxide

334

HOSH

hydrogen thioperoxide

335

H₂S₂

Disulfane

¹A

C₂

336

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

337

H₂Se₂

hydrogen diselenide

338

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

339

CH₃O^-

methoxy anion

¹A₁

C_3v

340

CH₃O⁺

Methoxy cation

³A₁

C_3v

341

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

342

NH₂OH

hydroxylamine

¹A^'

C_s

343

NH₂OH⁺

Hydroxylamine cation

344

NH₂SH

Thiohydroxylamine

345

NH₂SH

Thiohydroxylamine

346

NH₃S

sulfidoazane

347

CH₃OH

Methyl alcohol

¹A^'

C_s

348

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

349

CH₃SH

Methanethiol

¹A^'

C_s

350

CH₃SH⁺

Methanethiol cation

²A^"

C_s

351

SiH₃OH

silanol

352

CH₃SeH

Methane selenol

¹A^'

C_s

353

NH₂OH₂⁺

protonated hydroxylamine

354

NH₃OH⁺

N-protonated hydroxylamine

355

H₂OH₂O

water dimer

¹A^'

C_s

356

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

357

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

358

LiF

lithium fluoride

¹Σ

C_∞v

359

LiCl

lithium chloride

¹Σ

C_∞v

360

NaF⁺

sodium fluoride cation

²Σ

C_∞v

361

NaCl

Sodium Chloride

¹Σ

C_∞v

362

LiBr

Lithium Bromide

¹Σ

C_∞v

363

LiF⁺

lithium fluoride cation

²Π

C_∞v

364

TiCl

Titanium Monochloride

⁴Σ

C_∞v

365

ZnF

Zinc monofluoride

²Σ

C_∞v

366

Boron monofluoride

¹Σ

C_∞v

367

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

368

GaF

Gallium monofluoride

¹Σ

C_∞v

369

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

370

AlBr

Aluminum monobromide

371

GaCl

Gallium monochloride

¹Σ_G

C_∞v

372

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

373

GaBr

Gallium monobromide

374

Fluoromethylidyne

²Π

C_∞v

375

SiF

silicon monofluoride

²Π

C_∞v

376

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

377

SiCl

Clorosilylidyne

²Π

C_∞v

378

CBr

Carbon monobromide

²Π

C_∞v

379

GeF

Germanium monofluoride

²Π

C_∞v

380

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

381

GeCl

Germanium monochloride

²Π

C_∞v

382

GeCl⁺

Germanium monochloride cation

383

SiBr

Silicon monobromide

²Π

C_∞v

384

SiBr⁺

Silicon monobromide cation

385

NCl

nitrogen monochloride

³Σ

C_∞v

386

AsCl

Arsenic monochloride

³Σ

C_∞v

387

PBr

Phosphorus monobromide

388

Oxygen monofluoride

²Π

C_∞v

389

ClO

Monochlorine monoxide

²Π

C_∞v

390

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

391

Monosulfur monofluoride

²Π

C_∞v

392

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

393

SCl

sulfur monochloride

²Π

C_∞v

394

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

395

BrO

Bromine monoxide

²Π

C_∞v

396

BrO⁺

Bromine monoxide cation

397

SBr

Sulfur monobromide radical

398

SBr⁺

Sulfur monobromide cation

399

SeCl

Selenium monochloride

²Π

C_∞v

400

SeBr

Selenium monobromide

401

BrCl

Bromine monochloride

¹Σ

C_∞v

402

F₂

Fluorine diatomic

¹Σ_g

D_∞h

403

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

404

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

405

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

406

ClF⁺

clorine monofluoride cation

²Π

C_∞v

407

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

408

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

409

BrF

Bromine monofluoride

¹Σ

C_∞v

410

Br₂

Bromine diatomic

¹Σ_g

D_∞h

411

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

412

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

413

HCF

Fluoromethylene

¹A^'

C_s

414

HCF

Fluoromethylene

³A^"

C_s

415

HSiF

fluorosilylene

416

HSiCl

Chlorosilylene

417

HSiBr

monobromosilylene

418

HOF

Hypofluorous acid

¹A^'

C_s

419

HOCl

hypochlorous acid

¹A^'

C_s

420

HOCl⁺

hypochlorous acid cation

421

HOBr

Hypobromous acid

¹A^'

C_s

422

F₂H⁺

Fluorine, protonated

¹A^'

C_s

423

ClFH⁺

Chlorine fluoride, F-protonated

424

FClH⁺

Chlorine fluoride, Cl-protonated

425

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

426

CH₂Br

bromomethyl radical

427

CH₂F

fluoromethyl radical

²A

C_s

428

CH₂F⁺

fluoromethyl cation

429

CH₂Cl⁺

chloromethyl cation

430

CH₂Cl

chloromethyl radical

²A^'

C_s

431

CH₂Cl

chloromethyl radical

²B₁

C_2v

432

NH₂Cl

chloramine

¹A^'

C_s

433

CH₃F⁺

methyl fluoride cation

434

CH₃F

Methyl fluoride

¹A₁

C_3v

435

CH₃Cl

Methyl chloride

¹A₁

C_3v

436

CH₃Cl⁺

Methyl chloride cation

437

SiH₃F

monofluorosilane

¹A₁

C_3v

438

SiH₃Cl

chlorosilane

¹A₁

C₁

439

CH₃Br

methyl bromide

¹A₁

C_3v

440

GeH₃F

monofluorogermane

441

GeH₃Cl

monochlorogermane

442

SiH₃Br

bromosilane

¹A₁

C_3v

443

NH₃Cl⁺

protonated monochloroammonia

444

CH₃ClH⁺

methyl chloride, protonated

445

NH₄Cl

Ammonium chloride

446

LiNe⁺

Lithium Neon cation

447

Ar₂

Argon diatomic

¹S_g

D_∞h

448

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

449

C₃

carbon trimer

¹Σ_g

D_∞h

450

C₃

carbon trimer

¹A₁

C_2v

451

SiC₂

Silicon dicarbide

452

C₃H₄

cyclopropene

¹A₁

C_2v

453

CH₂CCH₂

allene

¹A₁

D_2d

454

CH₃CCH

propyne

¹A^'

C_3v

455

C₃H₅

Allyl radical

²A₂

C_2v

456

C₃H₆

Cyclopropane

¹A₁^'

D_3h

457

CH₂CHCH₃

Propene

¹A^'

C_s

458

C₃H₇

n-Propyl radical

²A^"

C₁

459

C₃H₇⁺

cyclopropane, protonated

460

CH₃CHCH₃

Isopropyl radical

²A

C₂

461

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

462

C₃H₈

Propane

¹A₁

C_2v

463

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

464

Si₃H₈

trisilane

465

LiCN

lithium cyanide

¹Σ

C*V LiCN

466

ZnCN

Zinc monocyanide

²Σ

C_∞v

467

ZnNC

Zinc isocyanide

²Σ

C_∞v

468

AlCN

Aluminum monocyanide

469

AlNC

Aluminum isocyanide

470

CNN

Diazocarbene

471

N₃

azide radical

²Π_g

D_∞h

472

N₃⁺

azide cation

³Σ_g

D_∞h

473

N₃⁺

azide cation

³Σ

C_∞v

474

HN₃

hydrogen azide

¹A^'

C_s

475

HN₃⁺

Hydrazoic acid cation

476

HNCNH

diiminomethane

¹A

C₂

477

HNNNH⁺

1,2-Triazadienium

478

NH₂NN⁺

hydrazoic acid, protonated

479

CH₃CN

Acetonitrile

¹A₁

C_3v

480

CH₃CN^-

acetonitrile anion

²E

C_3v

481

CH₃CN^-

acetonitrile anion

²A^'

C_s

482

CH₃NC

methyl isocyanide

¹A₁

C_3v

483

CHNCH₂

2H-Azirine

484

CHNHCH

1H-Azirine

485

H₂CCNH

Ethenimine

486

H₂CNCH

methyleneaminomethylene

487

HCCNH₂

Ethynamine

488

HCNCH₂⁺

2H-Azirine cation

489

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

490

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

491

NH₂CNH⁺

cyanamide, cn protonated

492

NH₃CN⁺

cyanamide, amine protonated

493

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

494

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

495

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

496

CH₃CH₂NH₂

Ethylamine

497

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

498

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

499

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

500

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

501

Li₂O

dilithium oxide

¹Σ_g

D_∞h

502

Na₂O

disodium monoxide

¹Σ_g

Linear

503

Na₂O

disodium monoxide

¹A₁

C_2v

504

Na₂S

Sodium sulfide

505

Na₂S

Sodium sulfide

506

LiO₂

Lithium dioxide

507

NaO₂

Sodium superoxide

508

NCO

isocyanato radical

²Π

C_∞v

509

N₂O

Nitrous oxide

¹Σ

C_∞v

510

N₂O^-

Nitrous oxide anion

²A^'

C_s

511

CO₂

Carbon dioxide

¹Σ_g

D_∞h

512

OCS

Carbonyl sulfide

¹Σ

C_∞v

513

CS₂

Carbon disulfide

¹Σ_g

D_∞h

514

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

515

OCSe

Carbonyl selenide

¹Σ

C_∞v

516

SCSe

Carbon sulfide selenide

517

NO₂

Nitrogen dioxide

²A₁

C_2v

518

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

519

NSO

sulfinyl amidogen

520

SNO

Nitrogen oxide sulfide

521

O₃

Ozone

¹A₁

C_s

522

SO₂

Sulfur dioxide

¹A₁

C_2v

523

SSO

Disulfur monoxide

¹A^'

C_s

524

S₃

Sulfur trimer

¹A₁

C_2v

525

S₃

Sulfur trimer

526

SeO₂

Selenium dioxide

¹A₁

C_2v

527

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

528

HCCO

ketenyl radical

²Π

C_∞v

529

HCCO

ketenyl radical

²A^"

C_s

530

HCNO

fulminic acid

¹Σ

C_∞v

531

HNCS

Isothiocyanic acid

532

HSCN

thiocyanic acid

¹A^'

C_s

533

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

534

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

535

HOCO

Hydrocarboxyl radical

¹A^'

cis

536

HOCO

Hydrocarboxyl radical

¹A^'

trans

537

O₃H⁺

protonated ozone

¹A^'

C_s

538

O₃H⁺

protonated ozone

539

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

540

C₂H₂O

Oxirene

¹A₁

C_2v

541

CH₂CO

Ketene

¹A₁

C_2v

542

CH₂CS

Thioketene

543

Be(OH)₂

Beryllium hydroxide

544

NH₂NO

Nitrosamide

¹A

C₁

545

CH₂O₂

Dioxirane

¹A₁

C_2v

546

H₂COO

Dioxymethyl radical

²A^'

C_s

547

H₂COO⁺

dioxymethyl cation

²A^'

C_s

548

HCOOH

Formic acid

¹A^'

C_s

549

HCOOH

Formic acid

550

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

551

BH₃CO

Borane carbonyl

¹A₁

C_3v

552

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

553

CH₂COH⁺

ketene, protonated

554

CH₂NOH

formaldoxime

¹A^'

C_s

555

CH₃NO

nitrosomethane

¹A^'

C_s

556

CHONH₂

formamide

¹A^'

Planar

557

CNOH₃

1,2-oxaziridine

¹A

C₁

558

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

559

CHSNH₂

thioformamide

560

NHCHSH

Methanimidothioic acid

561

C₂H₄O

Ethylene oxide

¹A₁

C_2v

562

C₂H₄O⁺

ethylene oxide cation

563

CH₃CHO

Acetaldehyde

¹A^'

C_s

564

CH₃CHO⁺

acetaldehyde cation

565

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

566

C₂H₄S

Thiirane

¹A₁

C_2v

567

CH₂CHSH

Ethenethiol

568

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

569

NH₂CHOH⁺

Formamide, O-protonated

570

CH₃SSH

Hydrogen methyl disulfide

571

HSCH₂SH

Methanedithiol

572

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

573

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

574

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

575

NH₂CH₂OH

aminomethanol

576

CH₃CH₂OH

Ethanol

¹A^'

C_s

577

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

578

CH₃CH₂SH

ethanethiol

¹A^'

C_s

579

CH₃CH₂SH

ethanethiol

¹A

C₁

580

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

581

CH₃SCH₃⁺

dimethyl sulfide cation

582

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

583

CuF₂

Copper difluoride

²Π_g

D_∞h

584

CNF

iso cyanogen fluoride

¹Σ

C_∞v

585

FCN

Cyanogen fluoride

¹Σ

C_∞v

586

ClCN

chlorocyanogen

¹Σ

C_∞v

587

BrCN

Cyanogen bromide

¹Σ

C_∞v

588

FBO

Boron monofluoride monoxide

589

BeBr₂

Beryllium bromide

590

BF₂

Boron difluoride radical

²A₁

C_2v

591

FNO

Nitrosyl fluoride

¹A^'

C_s

592

ClNO

Nitrosyl chloride

¹A^'

C_s

593

FNS

Thionitrosyl fluoride

¹A^'

C_s

594

FSN

Thiazyl fluoride

¹A^'

C_s

595

OPCl

Phosphorus oxychloride

596

CF₂

Difluoromethylene

¹A₁

D_∞h

597

CFCl

chlorofluoromethylene

¹A^'

C_s

598

SiF₂

Silicon difluoride

¹A₁

C_2v

599

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

600

GeF₂

Germanium difluoride

¹A₁

C_2v

601

GeCl₂

Germanium dichloride

¹A₁

C_2v

602

CBr₂

dibromomethylene

¹A₁

C_2v

603

CBr₂

dibromomethylene

³B₁

C_2v

604

FOO⁺

Fluorine dioxide cation

605

OClO

Chlorine dioxide

²B₁

D_∞h

606

OClO^-

Chlorine dioxide anion

¹A^'

C_s

607

ClSO

Sulfur chloride oxide

²A^"

C_s

608

BrOO

Bromine dioxide

609

PF₂

Phosphorus difluoride

610

PF₂⁺

Phosphorus difluoride cation

611

FClO

chlorosyl fluoride

¹A^'

C_s

612

F₂O

Difluorine monoxide

¹A₁

C_2v

613

ClOF

Chlorine hypofluorite

¹A^'

C_s

614

SF₂

sulfur difluoride

¹A₁

C_2v

615

SCl₂

Sulfur dichloride

¹A₁

C_2v

616

SeF₂

Selenium difluoride

617

SeCl₂

Selenium Dichloride

618

SBr₂

Sulfur dibromide

619

SeBr₂

Selenium dibromide

620

Br₃^-

tribromide anion

621

SFCl

Sulfur chloride fluoride

622

HCCF

Fluoroacetylene

¹Σ

C_∞v

623

HCCCl

Chloroacetylene

¹Σ

C_∞v

624

HCCBr

bromoacetylene

¹Σ

C_∞v

625

HFCO

formyl fluoride

¹A^'

C_s

626

CHCl₂

dichloromethyl radical

²B₁

C_2v

627

CHCl₂

dichloromethyl radical

²A^'

C_s

628

CHF₂

difluoromethyl radical

²A

C_s

629

CHF₂⁺

difluoromethyl cation

630

CHFCl

Chlorofluoromethyl radical

631

CHFCl⁺

Chlorofluoromethyl cation

632

CHCl₂⁺

dichloromethyl cation

633

CHBr₂

dibromomethyl radical

634

NHF₂

difluoramine

635

NHCl₂

dichloroamine

636

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

637

CH₂FCl

fluorochloromethane

¹A^'

C_s

638

SiH₂F₂

difluorosilane

639

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

640

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

641

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

642

CH₂Br₂

dibromomethane

¹A₁

C_2v

643

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

644

CH₃MgBr

Methyl Magnesium Bromide

645

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

646

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

647

C₂H₃Br

vinyl bromide

¹A^'

C_s

648

CH₂FOH

fluoromethanol

649

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

650

CHClCH₃

1-chloroethyl radical

²A

C₁

651

C₂H₅F

fluoroethane

¹A^'

C_s

652

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

653

C₂H₅Br

Ethyl bromide

¹A^'

C_s

654

C₄

Carbon tetramer

³Σ_g

D_∞h

655

C₄

Carbon tetramer

656

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

657

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

658

C₄H₄

Tetrahedrane

659

C₄H₆

1-Methylcyclopropene

¹A

C₁

660

C₄H₆

Cyclobutene

¹A₁

C_2v

661

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

662

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

663

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

664

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

665

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

666

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

667

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

668

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

669

C₂N₂

Cyanogen

¹Σ_g

D_∞h

670

As₄

Arsenic tetramer

¹A₁

T_d

671

HCCCN

Cyanoacetylene

¹Σ

C_∞v

672

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

673

H₂CNCN

cyanamide, methylene

674

HNCCNH

Ethenediimine

675

C₃H₃N

acrylonitrile

¹A^'

C_s

676

CH₃N₃

methyl azide

¹A^'

C_s

677

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

678

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

679

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

680

C₂H₅CN

ethyl cyanide

¹A^'

C_s

681

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

682

H₂NCHCHNH₂

diaminoethylene

683

C₃H₇N

Cyclopropylamine

¹A^'

C₁

684

CH₇N₃

triaminomethane

685

C₄H₈

cyclobutane

¹A₁

D_2d

686

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

687

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

688

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

689

N(SiH₃)₃

trisilylamine

690

(CH₃)₃NH⁺

protonated trimethyl amine

691

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

692

Na₂O₂

disodium dioxide

693

C₃O

Tricarbon monoxide

¹Σ

C_∞v

694

ONNO

NO dimer

¹A_g

trans C2H

695

ONNO

NO dimer

¹A₁

cis C2V

696

S₂N₂

Disulfur dinitride

¹A_G

D_2h

697

CS₃^--

Carbonotrithioate

698

NO₃^-

nitrate anion

¹A₁^'

D_3h

699

SO₃

Sulfur trioxide

¹A₁^'

D_3h

700

SO₃^--

Sulfate dianion

701

S₄

Sulfur tetramer

702

S₄

Sulfur tetramer

703

S₄

Sulfur tetramer

704

HNO₃

Nitric acid

¹A^'

C_s

705

NH₂NO₂

nitramide

¹A^'

C_s

706

C₃H₂O

Propadienal

707

C₃H₂O

Propadienal

708

C₂H₂O₂

Ethanedial

¹A_g

C_2h

709

C₂H₃NO

Nitrosoethylene

710

CH₃NCO

methylisocyante

711

HOCH₂CN

cyanomethanol

712

CH₃NO₂

Methane, nitro-

¹A^'

C_s

713

CH₃ONO

Methyl nitrite

¹A^'

C₁

714

H₃AlO₃

Aluminum hydroxide

715

C₃H₄O

Cyclopropanone

¹A₁

C_2v

716

CH₂CHCHO

Acrolein

¹A^'

C_s

717

CH₂CHCHO

Acrolein

718

NH₂CONH₂

Urea

¹A

C₂

719

NH₂CONH₂

Urea

¹A₁

C_2v

720

CH₃COOH

Acetic acid

¹A^'

C_s

721

CH₃OCHO

methyl formate

¹A^'

C_s

722

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

723

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

724

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

725

CH₃COCH₂

Acetonyl radical

²A^"

C_s

726

CH₂C(OH)NH₂

1-amino vinyl alchohol

727

CH₃C(OH)=NH

Ethaninidic acid

728

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

729

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

730

CH₃CONH₂

Acetamide

¹A^'

C₁

731

HCONHCH₃

N-methylformamide

¹A^'

CS cis

732

HCONHCH₃

N-methylformamide

¹A^'

CS trans

733

CH₃CSNH₂

Ethanethioamide

734

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

735

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

736

C₃H₅OH

Cyclopropanol

¹A

C₁

737

C₃H₆O

Acetone enol

¹A^'

C_s

738

C₃H₆O

Oxetane

¹A₁

C_2v

739

C₃H₆O

Oxetane

¹A^'

C_s

740

C₃H₆O

Propylene oxide

¹A

C₁

741

CH₃CH₂CHO

Propanal

¹A^'

C_s

742

CH₃COCH₃

Acetone

¹A₁

C_2v

743

C₃H₆S

Thietane

¹A^'

C_s

744

C₃H₆S

Thiirane, methyl-

¹A

C₁

745

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

746

C₃H₇OH

1-Propanol

¹A^'

C_s

747

C₃H₇OH

1-Propanol

748

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

749

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

750

Li₂F₂

Lithium fluoride dimer

751

FNO₂

Nitryl fluoride

¹A₁

C_2v

752

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

753

ClNO₂

Nitryl chloride

¹A₁

C_2v

754

ClONO

chlorine nitrite

¹A^'

CS cis

755

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

756

CF₂O

Carbonic difluoride

¹A₁

C_2v

757

CF₂O⁺

Carbonic difluoride cation

758

CCl₂O

Phosgene

¹A₁

C_2v

759

BF₃

Borane, trifluoro-

¹A^'

D_3h

760

BF₃⁺

boron trifluoride cation

761

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

762

BClF₂

Chlorodifluoroborane

763

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

764

BCl₃⁺

Boron Trichloride cation

765

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

766

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

767

CF₂Cl

difluorochloromethyl radical

768

SiF₃

Silicon trifluoride radical

²A₁

C_3v

769

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

770

CFCl₂

dichlorofluoromethyl radical

771

CBr₃

tribromomethyl radical

772

FOOF

Perfluoroperoxide

¹A

C₂

773

ClO₂F

Chloryl fluoride

¹A^'

C_s

774

ClOOCl

Dichlorine dioxide

¹A

C₂

775

SOCl₂

thionyl chloride

¹A^'

C_s

776

SSCl₂

Thiothionyl chloride

777

NF₃

Nitrogen trifluoride

¹A₁

C_3v

778

PF₃

Phosphorus trifluoride

¹A₁

C_3v

779

NCl₃

nitrogen trichloride

¹A₁

C_3v

780

AsF₃

Arsenic trifluoride

¹A₁

C_3v

781

PCl₃

Phosphorus trichloride

¹A₁

C_3v

782

AsCl₃

Arsenous trichloride

¹A₁

C_3v

783

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

784

PBr₃

Phosphorus tribromide

¹A₁

C_3v

785

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

786

ClF₃

Chlorine trifluoride

¹A₁

C_2v

787

HClO₃

Chloric Acid

¹A^'

C_s

788

HClO₃

Chloric Acid

¹A

C₁

789

CHF₃

Methane, trifluoro-

¹A₁

C_3v

790

SiHF₃

trifluorosilane

791

CHFCl₂

fluorodichloromethane

¹A^'

C_s

792

CHCl₃

Chloroform

¹A₁

C_3v

793

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

794

SiHCl₃

Trichlorosilane

¹A₁

C_3v

795

CHFClBr

fluorochlorobromomethane

¹A

C₁

796

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

797

CHBr₂F

dibromofluoromethane

798

CHBr₃

bromoform

¹A₁

C_3v

799

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

800

AsF₃H⁺

Arsenic trifluoride, protonated

801

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

802

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

803

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

804

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

805

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

806

CHClCHCl

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

¹A₁

C_2v

807

CHBrCHBr

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

808

CHBrCHBr

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

809

CH₃COF

Acetyl fluoride

¹A^'

NULL

810

CH₃COCl

Acetyl Chloride

¹A^'

C_s

811

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

812

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

813

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

814

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

815

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

816

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

817

CH₂BrCH₂Cl

1-bromo-2-chloroethane

818

CH₂BrCH₂Cl

1-bromo-2-chloroethane

819

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

820

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

821

CH₂CHCH₂F

Allyl Fluoride

822

CH₂CHCH₂F

Allyl Fluoride

823

CH₃CHCHF

trans-1-Fluoro-1-propene

824

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

825

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

826

CH₂FCH₂OH

2-fluoroethanol

827

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

828

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

829

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

830

CH₂FCH₂CH₃

1-Fluoropropane

831

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

832

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

833

B₅H₉

pentaborane9

834

C₅H₄

pentatetraene

835

C₅H₆

Propellane

¹A₁

D_3h

836

C₅H₈

Bicyclo[1.1.1]pentane

837

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

838

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

839

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

840

C₄H₅N

Pyrrole

¹A₁

C_2v

841

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

842

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

843

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

844

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

845

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

846

B₂O₃

diboron trioxide

847

B₂O₃

diboron trioxide

848

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

849

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

850

HOONO₂

peroxy nitric acid

¹A

C₁

851

CHOOCHO

diformyl ether

852

C₃H₃NO

Isoxazole

¹A^'

C_s

853

C₃H₃NS

Thiazole

854

C₄H₄O

Furan

¹A₁

C₂

855

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

856

C₄H₄Se

selenophene

857

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

858

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

859

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

860

CH₂CHSCHCH₂

Divinyl sulfide

861

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

862

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

863

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

864

C₄H₁₀O

1-Butanol

¹A^'

C_s

865

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

866

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

867

C₄H₁₀O

Methyl propyl ether

¹A

C₁

868

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

869

C₄H₉SH

1-Butanethiol

870

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

871

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

872

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

873

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

874

GeF₄

Germanium tetrafluoride

¹A₁

T_d

875

CCl₄

Carbon tetrachloride

¹A₁

T_d

876

CBrCl₂F

bromodichlorofluoromethane

877

CBr₂ClF

dibromochlorofluoromethane

878

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

879

CFBr₃

fluorotribromomethane

¹A₁

C_3v

880

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

881

SiBr₄

Silicon tetrabromide

¹A₁

T_d

882

GeBr₄

Germanium tetrabromide

883

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

884

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

885

SeF₄

Selenium tetrafluoride

886

SCl₄

Sulfur tetrachloride

887

CH₂ClCCCl

1,3-dichloropropyne

888

CHCl₂CCH

3,3-dichloropropyne

889

CHCl₂CHO

dichloroacetaldehyde

890

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

891

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

892

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

893

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

894

CH₂FCH₂CH₂F

1,3-difluoropropane

895

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

896

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

897

C₂H₂N₂O

Furazan

898

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

899

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

900

C₆H₆

Prismane

901

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

902

C₆H₆

Benzene

¹A_1g

D_6h

903

C₆H₆

Benzvalene

¹A₁

C_2v

904

C₆H₆

Dewar Benzene

905

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

906

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

907

C₆H₁₀

3-Hexyne

¹A₁

C_2v

908

N₃P₃

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

909

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

910

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

911

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

912

C₃H₂O₃

vinylene carbonate

913

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

914

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

915

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

916

C₅H₆O

2H-Pyran

917

C₅H₆O

Pentadienal

918

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

919

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

920

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

921

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

922

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

923

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

924

C₄F₂

difluorobutadiyne

925

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

926

C₂ClF₃

Ethene, chlorotrifluoro-

927

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

928

CFClCClF

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

¹A_G

C_2h

929

CFClCFCl

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

¹A₁

C_2v

930

C₂Br₄

tetrabromoethene

931

SiF₅^-

silicon pentafluoride anion

932

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

933

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

934

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

935

CHFClCHClF

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

¹A_G

C_i

936

CHFClCHFCl

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

¹A

C₂

937

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

938

CHCl₂CHCl₂

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

939

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

940

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

941

C₄H₈O₂

Butanoic acid

¹A

C₁

942

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

943

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

944

C₇H₁₂

Norbornane

¹A₁

C_2v

945

CH(CN)₃

tricyanomethane

946

HN=C=C(CN)₂

Dicyanoketenimine

947

C₅H₄O₂

furfural

¹A^'

OCCO cis

948

C₅H₄O₂

furfural

¹A^'

OCCO trans

949

C₇H₁₀

Norbornene

950

C₆H₁₂O

Oxepane

951

F₂CCCF₂

tetrafluoroallene

952

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

953

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

954

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

955

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

956

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

957

C₈H₈

cubane

¹A_1G

O_h

958

S₄N₄

Tetrasulfur tetranitride

959

C₆H₅CHO

benzaldehyde

¹A^'

C_s

960

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

961

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

962

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

963

C₆H₄Cl₂

1,4-dichlorobenzene

964

C₆H₅NO

nitrosobenzene

¹A^'

C_s

965

C₃F₆

hexafluoropropene

966

C₁₀H₈

naphthalene

¹A_g

D_2h

967

C₁₀H₁₀

bullvalene

968

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

969

S₂F₁₀

disulphur decafluoride

970

C₁₃H₁₀

Fluorene

971

C₁₄H₁₄

Bibenzyl

¹A

C₂

972

C₆H₅COC₆H₅

benzophenone

¹A

C₂

973

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH	sodium hydride	nah
19	NaH^-	sodium hydride anion	nah-
20	NaH⁺	sodium hydride cation	nah+
21	KH	Potassium hydride	kh
22	KH⁺	Potassium hydrogen cation	kh+
23	Be^-	Beryllium atom anion	be-
24	Mg^-	Magnesium atom anion	mg-
25	Ca	Calcium atom	ca
26	Ca^-	Calcium atom anion	ca-
27	Ca⁺	Calcium atom cation	ca+
28	Zn	Zinc atom	zn
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	BeH	beryllium monohydride	beh
32	BeH^-	berylium monohydride anion	beh-
33	BeH⁺	beryllium monohydride cation	beh+
34	MgH^-	magnesium monohydride anion	mgh-
35	MgH⁺	magnesium monohydride cation	mgh+
36	CaH	Calcium monohydride	cah
37	CaH⁺	Calcium monohydride cation	cah+
38	TiH	Titanium monohydride	tih
39	ZnH	Zinc monohydride	znh
40	BeH₂	beryllium dihydride	beh2
41	CaH₂	Calcium Hydride	cah2
42	ZnH₂	Zinc hydride	znh2
43	B^-	Boron atom anion	b-
44	Sc	Scandium atom	sc
45	Sc⁺	Scandium cation	sc+
46	BH^-	boron monohydride anion	bh-
47	BH⁺	boron monohydride cation	bh+
48	AlH	aluminum monohydride	alh
49	AlH^-	aluminum monohydride anion	alh-
50	AlH⁺	aluminum monohydride cation	alh+
51	ScH	Scandium monohydride	sch
52	BH₂	boron dihydride	bh2
53	BH₂^-	boron dihydride anion	bh2-
54	BH₂⁺	Boron dihydride cation	bh2+
55	AlH₂	aluminum dihydride	alh2
56	AlH₂^-	aluminum dihydride anion	alh2-
57	AlH₂⁺	aluminum dihydride cation	alh2+
58	BH₃	boron trihydride	bh3
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	GaH₃	Gallium trihydride	gah3
62	AlH₄^-	Aluminum tetrahydride anion	alh4-
63	C^-	Carbon atom anion	c-
64	Ti	Titanium atom	ti
65	Ti^-	Titanium atom anion	ti-
66	Ti⁺	Titanium atom cation	ti+
67	Sn	Tin atom	sn
68	Sn⁺	Tin cation	sn+
69	CH^-	methylidyne anion	ch-
70	CH⁺	Methylidyne cation	ch+
71	SiH^-	silicon monohydride anion	sih-
72	SiH₂	silicon dihydride	sih2
73	SiH₂^-	silicon dihydride anion	sih2-
74	SiH₂⁺	silicon dihydride cation	sih2+
75	GeH₂^-	germylene anion	geh2-
76	CH₃^-	methyl anion	ch3-
77	CH₃⁺	methyl cation	ch3+
78	SiH₃^-	Silyl anion	sih3-
79	CD₄	methane-d4	cd4
80	CH₂D₂	methane-d2	ch2d2
81	CH₃D	methane-d	ch3d
82	CH₄⁺	Methane cation	ch4+
83	CHD₃	methane-d3	chd3
84	SiH₄⁺	Silane cation	sih4+
85	SnH₄	Stannane	snh4
86	N^-	Nitrogen atom anion	n-
87	P^-	Phosphorus atom anion	p-
88	P⁺	Phosphorus atom cation	p+
89	V	Vanadium atom	v
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	PH₂^-	Phosphino anion	ph2-
102	PH₂⁺	Phosphino cation	ph2+
103	AsH₂	Arsenic dihydride	ash2
104	AsH₂⁺	Arsenic dihydride cation	ash2+
105	ND₃	Ammonia-d3	nd3
106	NH₃⁺	ammonia cation	nh3+
107	SbH₃	Stibine	sbh3
108	O^-	Oxygen atom anion	o-
109	Cr	Chromium atom	cr
110	Te	Tellurium atom	te
111	Te⁺	Tellurium atom cation	te+
112	DO	Hydroxyl-d	od
113	TeH	Telluryl radical	teh
114	D₂S	Hydrogen sulfide-d2	d2s
115	H₂S^-	Hydrogen sulfide anion	h2s-
116	H₂Te	Hydrogen Telluride	h2te
117	Mn	Manganese atom	mn
118	I	Iodine atom	iodine
119	I^-	Iodine atom anion	iodine-
120	I⁺	Iodine atom cation	iodine+
121	DF	Hydrofluoric acid-d	df
122	DCl	Hydrochloric acid-d	dcl
123	HI	Hydrogen iodide	hi
124	HI⁺	Hydrogen iodide cation	hi+
125	H₂F⁺	dihydrogen fluoride cation	h2f+
126	H₂I⁺	Iodonium	h2i+
127	Ne^-	Neon atom anion	ne-
128	Ar^-	Argon atom anion	ar-
129	Ar⁺	Argon atom cation	ar+
130	Fe	Iron atom	fe
131	Xe	Xenon atom	xe
132	NeH	neon hydrogen	neh
133	NeH⁺	neon hydrogen cation	neh+
134	XeH⁺	Xenon, protonated	xeh+
135	Co	Cobalt atom	cobalt
136	Ni	Nickel atom	ni
137	Li₂	Lithium diatomic	li2
138	Li₂^-	lithium diatomic anion	li2-
139	Li₂⁺	lithium diatomic cation	li2+
140	NaLi^-	lithium sodium anion	lina-
141	NaLi⁺	lithium sodium cation	lina+
142	LiK	Lithium Potassium	lik
143	NaK	Sodium Potassium	nak
144	NaK⁺	Sodium Potassium diatomic cation	nak+
145	K₂	Potassium diatomic	k2
146	Cu₂	Copper diatomic	cu2
147	LiBe	Lithium Beryllium	libe
148	LiMg	Lithium magnesium	limg
149	NaBe	Sodium Beryllium	nabe
150	NaMg	Sodium Magnesium	namg
151	Be₂	Beryllium diatomic	be2
152	Be₂^-	Beryllium diatomic anion	be2-
153	Be₂⁺	Beryllium diatomic cation	be2+
154	Mg₂	Magnesium diatomic	mg2
155	Mg₂^-	magnesium diatomic anion	mg2-
156	Mg₂⁺	magnesium diatomic cation	mg2+
157	Ca₂	Calcium diatomic	ca2
158	LiB	Lithium boride	lib
159	BeB	Beryllium monoboride	beb
160	B₂	Boron diatomic	b2
161	B₂^-	Boron diatomic anion	b2-
162	B₂⁺	Boron diatomic cation	b2+
163	Al₂	Aluminum diatomic	al2
164	Al₂^-	aluminum diatomic anion	al2-
165	Al₂⁺	aluminum diatomic cation	al2+
166	Ga₂	Gallium diatomic	ga2
167	LiBH₄	Lithium borohydride	libh4
168	Al₂H₆	dialane	al2h6
169	Ga₂H₆	digallane	ga2h6
170	LiC	Lithium Carbide	lic
171	BeC	Beryllium Carbide	bec
172	CaC	Calcium monocarbide	cac
173	BC	boron monocarbide	bc
174	BC^-	boron monocarbide anion	bc-
175	BC⁺	boron monocarbide cation	bc+
176	C₂	Carbon diatomic	c2
177	C₂^-	carbon diatomic anion	c2-
178	C₂⁺	carbon diatomic cation	c2+
179	SiC	silicon monocarbide	sic
180	SiC^-	silicon monocarbide anion	sic-
181	SiC⁺	silicon monocarbide cation	sic+
182	Si₂	Silicon diatomic	si2
183	Si₂^-	silcon diatomic anion	si2-
184	Si₂⁺	silcon diatomic cation	si2+
185	Ge₂	Germanium diatomic	ge2
186	C₂H⁺	Ethynyl cation	c2h+
187	ZnCH₂	Zinc methylene	znch2
188	CCH₂	vinylidene	vinylidene
189	CuCH₃	monomethyl copper	cuch3
190	ZnCH₃	Zinc monomethyl	znch3
191	C₂H₄^-	Ethylene anion	c2h4-
192	CH₃CH	methylmethylene	ch3ch
193	CH₂SiH₂	silaethylene	ch2sih2
194	C₂H₅^-	Ethyl anion	c2h5-
195	C₂H₅⁺	Ethyl cation	c2h5+
196	C₂H₆⁺	ethane cation	c2h6+
197	CH₃SiH₃	methyl silane	ch3sih3
198	C₂H₇⁺	Ethane, protonated	c2h7+
199	LiN⁺	Lithium Nitride cation	lin+
200	BeN	Beryllium mononitride	ben
201	BeN^-	Beryllium mononitride anion	ben-
202	BeN⁺	Beryllium mononitride cation	ben+
203	BN^-	boron nitride anion	bn-
204	AlN^-	aluminum mononitride anion	aln-
205	AlN⁺	aluminum mononitride cation	aln+
206	AlP	Aluminum monophosphide	alp
207	GaN	Gallium mononitride	gan
208	BN	boron nitride	bn
209	BN⁺	boron nitride cation	bn+
210	AlN	Aluminum nitride	aln
211	CN^-	cyanide anion	cn-
212	CN⁺	Cyano cation	cn+
213	CP	Carbon monophosphide	cp
214	CP^-	carbon monophosphide anion	cp-
215	CP⁺	carbon monophosphide cation	cp+
216	SiN	Silicon nitride	sin
217	SiN^-	silicon mononitride anion	sin-
218	SiN⁺	silicon mononitride cation	sin+
219	SiP^-	Silicon monophosphide anion	sip-
220	SiP⁺	Silicon monophosphide cation	sip+
221	TiN	Titanium mononitride	tin
222	N₂⁺	diatomic nitrogen cation	n2+
223	PN^-	phosphorus nitride anion	pn-
224	PN⁺	phosphorus nitride cation	pn+
225	P₂	Phosphorus diatomic	p2
226	P₂^-	phosphorus diatomic anion	p2-
227	P₂⁺	phosphorus diatomic cation	p2+
228	AsN	Arsenic mononitride	asn
229	AsP	Arsenic monophosphide	asp
230	SbN	Antimony nitride	sbn
231	As₂	Arsenic diatomic	as2
232	HNB	hydrogen nitrogen boron	hnb
233	HCN^-	Hydrogen cyanide anion	hcn-
234	NNH	Dinitrogen monohydride	nnh
235	HPO	Hydrogen phosphorus oxide	hpo
236	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
237	CNH₂	Aminomethylidyne radical	cnh2
238	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
239	H₂CN	Dihydrogen cyanide radical	h2cn
240	H₂CN⁺	hydrocyanonium cation	h2cn+
241	HCNH	methyleneazane	hcnh
242	HCNH⁺	N-protonated HCN	hcnh+
243	N₂H₂	(E)-diazene	n2h2
244	N₂H₂	(Z)-Diazene	n2h2z
245	N₂H₄⁺	hydrazine cation	n2h4+
246	P₂H₄	Diphosphine	p2h4
247	CH₃NH₂⁺	methyl amine cation	ch3nh2+
248	CH₃NH₃⁺	protonated methylamine	ch3nh3+
249	NH₃NH₃	Ammonia Dimer	nh3nh3
250	LiO	lithium oxide	lio
251	LiO^-	lithium oxide anion	lio-
252	LiO⁺	lithium oxide cation	lio+
253	LiS	Lithium monosulfide	lis
254	LiS⁺	Lithium sulfide cation	lis+
255	NaO	sodium monoxide	nao
256	NaO^-	sodium oxide anion	nao-
257	NaO⁺	sodium oxide cation	nao+
258	KO	Potassium monoxide	ko
259	KO⁺	Potassium monoxide cation	ko+
260	NaS	Sodium sulfide	nas
261	CuO	Copper Monoxide	cuo
262	BeO	beryllium oxide	beo
263	BeO^-	Beryllium monoxide anion	beo-
264	BeO⁺	Beryllium monoxide cation	beo+
265	BeS	beryllium sulfide	bes
266	MgO	magnesium oxide	mgo
267	MgO^-	magnesium oxide anion	mgo-
268	MgO⁺	magnesium oxide cation	mgo+
269	CaO	Calcium monoxide	cao
270	MgS	magnesium sulfide	mgs
271	MgS^-	magnesium sulfide anion	mgs-
272	MgS⁺	magnesium sulfide cation	mgs+
273	CaS	Calcium sulfide	cas
274	ZnO	zinc monoxide	zno
275	ZnS	Zinc sulfide	zns
276	BeS^-	Beryllium monosulfide anion	bes-
277	BeS⁺	Beryllium monosulfide cation	bes+
278	BO^-	boron monoxide anion	bo-
279	AlO	Aluminum monoxide	alo
280	AlO^-	Aluminum monoxide anion	alo-
281	AlO⁺	aluminum monoxide cation	alo+
282	BS	boron sulfide	bs
283	BS^-	boron monosulfide anion	bs-
284	BS⁺	boron monosulfide cation	bs+
285	AlS	Aluminum sulfide	als
286	AlS^-	aluminum monosulfide anion	als-
287	AlS⁺	aluminum monosulfide cation	als+
288	ScO	Scandium monoxide	sco
289	BO⁺	boron monoxide cation	bo+
290	CS^-	carbon monosulfide anion	cs-
291	CS⁺	carbon monosulfide cation	cs+
292	SiO^-	silicon monoxide anion	sio-
293	SiO⁺	silicon monoxide cation	sio+
294	SiS^-	silicon monosulfide anion	sis-
295	SiS⁺	silicon monosulfide cation	sis+
296	TiO	Titanium monoxide	tio
297	CSe^-	Carbon monoselenide anion	cse-
298	CSe⁺	Carbon monoselenide cation	cse+
299	NS^-	nitrogen sulfide anion	ns-
300	NS⁺	nitrogen sulfide cation	ns+
301	PO^-	phosphorus monoxide anion	po-
302	PO⁺	phosphorus monoxide cation	po+
303	PS^-	phosphorus monosulfide anion	ps-
304	PS⁺	phosphorus monosulfide cation	ps+
305	VO	Vanadium monoxide	vo
306	AsO	Arsenic monoxide	aso
307	O₂⁺	diatomic oxygen cation	o2+
308	SO^-	sulfur monoxide anion	so-
309	S₂^-	sulfur diatomic anion	s2-
310	S₂⁺	sulfur diatomic cation	s2+
311	SeO^-	selenium monoxide anion	seo-
312	SeO⁺	selenium monoxide cation	seo+
313	SeS	Selenium monosulfide	ses
314	SeS^-	selenium monosulfide anion	ses-
315	SeS⁺	selenium monosulfide cation	ses+
316	TeO	Tellurium monoxide	teo
317	Se₂^-	selenium diatomic anion	se2-
318	Se₂⁺	selenium diatomic cation	se2+
319	Te₂	Tellurium diatomic	te2
320	NaOH	sodium hydroxide	naoh
321	KOH	Potassium hydroxide	koh
322	MgOH	magnesium hydroxide	mgoh
323	CaOH	Calcium monohydroxide	caoh
324	HCS	Thioformyl radical	hcs
325	HCS^-	Thioformyl anion	hcs-
326	HCS⁺	Thioformyl cation	hcs+
327	HNO^-	Nitrosyl hydride anion	hno-
328	HNS	Sulfur imide	hns
329	HNS^-	Sulfur imide anion	hns-
330	HO₂	Hydroperoxy radical	ho2
331	HO₂^-	Hydroperoxy anion	ho2-
332	HS₂	Thiosulfeno radical	hs2
333	HOCH	hydroxycarbene	hoch
334	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
335	CH₂OH	Hydroxymethyl radical	ch2oh
336	CH₃O	Methoxy radical	ch3o
337	CH₃S	thiomethoxy	ch3s
338	NH₃O	Ammonia Oxide	nh3o
339	H₂POH	Phosphinous acid	h2poh
340	H₃PO	Phosphine oxide	h3po
341	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
342	CH₃OH^-	Methyl alcohol anion	ch3oh-
343	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
344	H₂ONH₃	Water Ammonia Dimer	h2onh3
345	LiCl^-	lithium chloride anion	licl-
346	LiCl⁺	lithium chloride cation	licl+
347	NaF	sodium fluoride	naf
348	NaF^-	sodium fluoride anion	naf-
349	KF	Potassium Fluoride	kf
350	NaCl^-	sodium chloride anion	nacl-
351	NaCl⁺	sodium chloride cation	nacl+
352	KCl	Potassium Chloride	kcl
353	CuF	Copper monofluoride	cuf
354	LiBr^-	lithium bromide anion	libr-
355	LiBr⁺	lithium bromide cation	libr+
356	CuCl	Copper monochloride	cucl
357	NaBr	Sodium Bromide	nabr
358	NaBr^-	sodium bromide anion	nabr-
359	NaBr⁺	sodium bromide cation	nabr+
360	KBr	Potassium Bromide	kbr
361	LiI	Lithium Iodide	lii
362	NaI	Sodium Iodide	nai
363	KI	Potassium Iodide	ki
364	LiF^-	lithium fluoride anion	lif-
365	BeF	Beryllium monofluoride	bef
366	BeF^-	Beryllium monofluoride anion	bef-
367	BeF⁺	Beryllium monofluoride cation	bef+
368	BeCl	beryllium monochloride	becl
369	MgF	Magnesium monofluoride	mgf
370	MgF^-	magnesium fluoride anion	mgf-
371	MgF⁺	magnesium fluoride cation	mgf+
372	CaF	Calcium monofluoride	caf
373	MgCl	magnesium monochloride	mgcl
374	MgCl^-	magnesium monochloride anion	mgcl-
375	MgCl⁺	magnesium monochloride cation	mgcl+
376	CaCl	calcium monochloride	cacl
377	ZnF^-	Zinc monofluoride anion	znf-
378	ZnF⁺	Zinc monofluoride cation	znf+
379	ZnCl	Zinc monochloride	zncl
380	CaBr	Calcium monobromide	cabr
381	BeCl^-	beryllium monochloride anion	becl-
382	BeCl⁺	beryllium monochloride cation	becl+
383	BF^-	Boron monofluoride anion	bf-
384	BF⁺	Boron monofluoride cation	bf+
385	AlF^-	Aluminum monofluoride anion	alf-
386	AlF⁺	Aluminum monofluoride cation	alf+
387	BCl	boron monochloride	bcl
388	BCl^-	boron monochloride anion	bcl-
389	BCl⁺	boron monochloride cation	bcl+
390	AlCl	Aluminum monochloride	alcl
391	AlCl^-	aluminum monochloride anion	alcl-
392	AlCl⁺	aluminum monochloride cation	alcl+
393	ScF	Scandium monofluoride	scf
394	BBr	Boron monobromide	bbr
395	AlI	Aluminum monoiodide	ali
396	CF^-	carbon monofluoride anion	cf-
397	CF⁺	carbon monofluoride cation	cf+
398	CCl	carbon monochloride	ccl
399	CCl^-	carbon monochloride anion	ccl-
400	CCl⁺	carbon monochloride cation	ccl+
401	SiF^-	silicon monofluoride anion	sif-
402	SiCl^-	silicon monochloride anion	sicl-
403	SiCl⁺	silicon monochloride cation	sicl+
404	NF	nitrogen fluoride	nf
405	NF^-	nitrogen monofluorine anion	nf-
406	NF⁺	nitrogen monofluoirde cation	nf+
407	NCl^-	nitrogen monochloride anion	ncl-
408	NCl⁺	nitrogen monochloride cation	ncl+
409	PF	phosphorus monofluoride	pf
410	PF^-	phosphorus monofluoride anion	pf-
411	PF⁺	phosphorus monofluoride cation	pf+
412	PCl	phosphorus chloride	pcl
413	PCl^-	phosphorus monochloride anion	pcl-
414	PCl⁺	phosphorus monochloride cation	pcl+
415	AsF	Arsenic monofluoride	asf
416	NBr	nitrogen monobromide	nbr
417	SbF	Antimony monofluoride	sbf
418	SbCl	Antimony monochloride	sbcl
419	FO^-	flourine oxide anion	fo-
420	FO⁺	fluorine monoxide cation	fo+
421	ClO^-	chlorine monoxide anion	clo-
422	SF^-	sulfur monofluoride anion	sf-
423	SCl^-	sulfur monochloride anion	scl-
424	BrO^-	Bromine monoxide anion	bro-
425	SeF	Selenium monofluoride	sef
426	IO	Iodine monoxide	io
427	ClF^-	clorine monofluoride anion	clf-
428	Cl₂^-	chlorine diatomic anion	cl2-
429	BrF^-	bromine fluoride anion	brf-
430	BrF⁺	bromine fluoride cation	brf+
431	BrCl^-	bromine chloride anion	brcl-
432	BrCl⁺	bromine chloride cation	brcl+
433	IF	Iodine monofluoride	if
434	ICl	Iodine monochloride	icl
435	IBr	Iodine monobromide	ibr
436	I₂	Iodine diatomic	i2
437	I₂⁺	Iodine diatomic cation	i2+
438	HCCl	Chloromethylene	hccl
439	CHBr	bromomethylene	chbr
440	DOCl	Hypochlorous acid-d	docl
441	HOBr⁺	Hypobromous acid cation	hobr+
442	HOI	Hypoiodous acid	hoi
443	FHF	Hydrogen difluoride	fhf
444	FHF^-	Hydrogen difluoride anion	fhf-
445	NH₂F	monofluoroamine	nh2f
446	H₂F₂	Hydrogen fluoride dimer	h2f2
447	CD₃F	methylfluoride-d3	cd3f
448	CD₃Cl	methyl chloride d3	cd3cl
449	CH₃I	methyl iodide	ch3i
450	SiH₃I	Silyl Iodide	sih3i
451	Ne₂	Neon diatomic	ne2
452	Ne₂⁺	Neon diatomic cation	ne2+
453	Li₃	Lithium trimer	li3
454	Li₃⁺	Lithium trimer cation	li3+
455	C₃⁺	carbon trimer cation	c3+
456	C₃H₃	cyclopropenyl radical	cpr
457	C₃H₃	Propargyl radical	propargyl
458	C₃H₃^-	Propargyl anion	c3h3-
459	C₃H₃⁺	cyclopropenyl cation	cpr+
460	C₃H₃⁺	Propargyl cation	c3h3+
461	C₃H₅⁺	Allyl cation	allyl+
462	CH₃CHCH	1-propenyl radical	ch3chch
463	Zn(CH₃)₂	dimethyl zinc	dmz
464	NaCN	Sodium Cyanide	nacn
465	KCN	Potassium cyanide	kcn
466	CuCN	Copper cyanide	cucn
467	CN₂	3H-Diazirin-3-ylidene	cn2
468	NCN	Cyanoimidogen	ncn
469	N₃^-	azide anion	n3-
470	HCCN	cyanomethylene	hccn
471	HCNN	diazomethyl radical	hcnn
472	CH₂N₂	diazirine	ch2n2
473	CH₂NN	diazomethane	ch2nn
474	NH₂CN	cyanamide	cyanamide
475	CH₃CN⁺	Acetonitrile cation	ch3cn+
476	CH₂CHNH	vinylazine	ch2chnh
477	CH₃CHN	methylmethaniminyl radical	ch3chn
478	NHCHNH₂	aminomethanimine	cn2h4
479	C₂H₅N	Aziridine	c2h5n
480	CH₂CHNH₂	aminoethene	aminoethene
481	CH₂NCH₃	N-methylmethanimine	nmm
482	CH₃CHNH	ethanimine	ethanimine
483	NH₂BHNH₂	diaminoborane	nh2bhnh2
484	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
485	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
486	Li₂O⁺	dilithium oxide cation	li2o+
487	Li₂S	dilithium sulfide	li2s
488	CCO	Dicarbon monoxide	cco
489	CNO^-	fulminate	cno-
490	NCO^-	cyanate	nco-
491	SCN	thiocyanato radical	scn
492	SCN^-	thiocyanide anion	scn-
493	BO₂	Boron dioxide	bo2
494	BO₂^-	Boron dioxide anion	bo2-
495	BO₂⁺	Boron dioxide cation	bo2+
496	N₂O⁺	Nitrous oxide cation	n2o+
497	NNS	Nitrogen sulfide	nns
498	PPO	Phosphorus oxide phosphide	ppo
499	CO₂^-	Carbon dioxide anion	co2-
500	CO₂⁺	Carbon dioxide cation	co2+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

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 anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

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

PH₂^-

Phosphino anion

ph2-

102

PH₂⁺

Phosphino cation

ph2+

103

AsH₂

Arsenic dihydride

ash2

104

AsH₂⁺

Arsenic dihydride cation

ash2+

105

ND₃

Ammonia-d3

nd3

106

NH₃⁺

ammonia cation

nh3+

107

SbH₃

Stibine

sbh3

108

O^-

Oxygen atom anion

109

Chromium atom

110

Tellurium atom

111

Te⁺

Tellurium atom cation

te+

112

Hydroxyl-d

113

TeH

Telluryl radical

teh

114

D₂S

Hydrogen sulfide-d2

d2s

115

H₂S^-

Hydrogen sulfide anion

h2s-

116

H₂Te

Hydrogen Telluride

h2te

117

Manganese atom

118

Iodine atom

iodine

119

I^-

Iodine atom anion

iodine-

120

I⁺

Iodine atom cation

iodine+

121

Hydrofluoric acid-d

122

DCl

Hydrochloric acid-d

dcl

123

Hydrogen iodide

124

HI⁺

Hydrogen iodide cation

hi+

125

H₂F⁺

dihydrogen fluoride cation

h2f+

126

H₂I⁺

Iodonium

h2i+

127

Ne^-

Neon atom anion

ne-

128

Ar^-

Argon atom anion

ar-

129

Ar⁺

Argon atom cation

ar+

130

Iron atom

131

Xenon atom

132

NeH

neon hydrogen

neh

133

NeH⁺

neon hydrogen cation

neh+

134

XeH⁺

Xenon, protonated

xeh+

135

Cobalt atom

cobalt

136

Nickel atom

137

Li₂

Lithium diatomic

li2

138

Li₂^-

lithium diatomic anion

li2-

139

Li₂⁺

lithium diatomic cation

li2+

140

NaLi^-

lithium sodium anion

lina-

141

NaLi⁺

lithium sodium cation

lina+

142

LiK

Lithium Potassium

lik

143

NaK

Sodium Potassium

nak

144

NaK⁺

Sodium Potassium diatomic cation

nak+

145

K₂

Potassium diatomic

146

Cu₂

Copper diatomic

cu2

147

LiBe

Lithium Beryllium

libe

148

LiMg

Lithium magnesium

limg

149

NaBe

Sodium Beryllium

nabe

150

NaMg

Sodium Magnesium

namg

151

Be₂

Beryllium diatomic

be2

152

Be₂^-

Beryllium diatomic anion

be2-

153

Be₂⁺

Beryllium diatomic cation

be2+

154

Mg₂

Magnesium diatomic

mg2

155

Mg₂^-

magnesium diatomic anion

mg2-

156

Mg₂⁺

magnesium diatomic cation

mg2+

157

Ca₂

Calcium diatomic

ca2

158

LiB

Lithium boride

lib

159

BeB

Beryllium monoboride

beb

160

B₂

Boron diatomic

161

B₂^-

Boron diatomic anion

b2-

162

B₂⁺

Boron diatomic cation

b2+

163

Al₂

Aluminum diatomic

al2

164

Al₂^-

aluminum diatomic anion

al2-

165

Al₂⁺

aluminum diatomic cation

al2+

166

Ga₂

Gallium diatomic

ga2

167

LiBH₄

Lithium borohydride

libh4

168

Al₂H₆

dialane

al2h6

169

Ga₂H₆

digallane

ga2h6

170

LiC

Lithium Carbide

lic

171

BeC

Beryllium Carbide

bec

172

CaC

Calcium monocarbide

cac

173

boron monocarbide

174

BC^-

boron monocarbide anion

bc-

175

BC⁺

boron monocarbide cation

bc+

176

C₂

Carbon diatomic

177

C₂^-

carbon diatomic anion

c2-

178

C₂⁺

carbon diatomic cation

c2+

179

SiC

silicon monocarbide

sic

180

SiC^-

silicon monocarbide anion

sic-

181

SiC⁺

silicon monocarbide cation

sic+

182

Si₂

Silicon diatomic

si2

183

Si₂^-

silcon diatomic anion

si2-

184

Si₂⁺

silcon diatomic cation

si2+

185

Ge₂

Germanium diatomic

ge2

186

C₂H⁺

Ethynyl cation

c2h+

187

ZnCH₂

Zinc methylene

znch2

188

CCH₂

vinylidene

189

CuCH₃

monomethyl copper

cuch3

190

ZnCH₃

Zinc monomethyl

znch3

191

C₂H₄^-

Ethylene anion

c2h4-

192

CH₃CH

methylmethylene

ch3ch

193

CH₂SiH₂

silaethylene

ch2sih2

194

C₂H₅^-

Ethyl anion

c2h5-

195

C₂H₅⁺

Ethyl cation

c2h5+

196

C₂H₆⁺

ethane cation

c2h6+

197

CH₃SiH₃

methyl silane

ch3sih3

198

C₂H₇⁺

Ethane, protonated

c2h7+

199

LiN⁺

Lithium Nitride cation

lin+

200

BeN

Beryllium mononitride

ben

201

BeN^-

Beryllium mononitride anion

ben-

202

BeN⁺

Beryllium mononitride cation

ben+

203

BN^-

boron nitride anion

bn-

204

AlN^-

aluminum mononitride anion

aln-

205

AlN⁺

aluminum mononitride cation

aln+

206

AlP

Aluminum monophosphide

alp

207

GaN

Gallium mononitride

gan

208

boron nitride

209

BN⁺

boron nitride cation

bn+

210

AlN

Aluminum nitride

aln

211

CN^-

cyanide anion

cn-

212

CN⁺

Cyano cation

cn+

213

Carbon monophosphide

214

CP^-

carbon monophosphide anion

cp-

215

CP⁺

carbon monophosphide cation

cp+

216

SiN

Silicon nitride

sin

217

SiN^-

silicon mononitride anion

sin-

218

SiN⁺

silicon mononitride cation

sin+

219

SiP^-

Silicon monophosphide anion

sip-

220

SiP⁺

Silicon monophosphide cation

sip+

221

TiN

Titanium mononitride

tin

222

N₂⁺

diatomic nitrogen cation

n2+

223

PN^-

phosphorus nitride anion

pn-

224

PN⁺

phosphorus nitride cation

pn+

225

P₂

Phosphorus diatomic

226

P₂^-

phosphorus diatomic anion

p2-

227

P₂⁺

phosphorus diatomic cation

p2+

228

AsN

Arsenic mononitride

asn

229

AsP

Arsenic monophosphide

asp

230

SbN

Antimony nitride

sbn

231

As₂

Arsenic diatomic

as2

232

HNB

hydrogen nitrogen boron

hnb

233

HCN^-

Hydrogen cyanide anion

hcn-

234

NNH

Dinitrogen monohydride

nnh

235

HPO

Hydrogen phosphorus oxide

hpo

236

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

237

CNH₂

Aminomethylidyne radical

cnh2

238

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

239

H₂CN

Dihydrogen cyanide radical

h2cn

240

H₂CN⁺

hydrocyanonium cation

h2cn+

241

HCNH

methyleneazane

hcnh

242

HCNH⁺

N-protonated HCN

hcnh+

243

N₂H₂

(E)-diazene

n2h2

244

N₂H₂

(Z)-Diazene

n2h2z

245

N₂H₄⁺

hydrazine cation

n2h4+

246

P₂H₄

Diphosphine

p2h4

247

CH₃NH₂⁺

methyl amine cation

ch3nh2+

248

CH₃NH₃⁺

protonated methylamine

ch3nh3+

249

NH₃NH₃

Ammonia Dimer

nh3nh3

250

LiO

lithium oxide

lio

251

LiO^-

lithium oxide anion

lio-

252

LiO⁺

lithium oxide cation

lio+

253

LiS

Lithium monosulfide

lis

254

LiS⁺

Lithium sulfide cation

lis+

255

NaO

sodium monoxide

nao

256

NaO^-

sodium oxide anion

nao-

257

NaO⁺

sodium oxide cation

nao+

258

Potassium monoxide

259

KO⁺

Potassium monoxide cation

ko+

260

NaS

Sodium sulfide

nas

261

CuO

Copper Monoxide

cuo

262

BeO

beryllium oxide

beo

263

BeO^-

Beryllium monoxide anion

beo-

264

BeO⁺

Beryllium monoxide cation

beo+

265

BeS

beryllium sulfide

bes

266

MgO

magnesium oxide

mgo

267

MgO^-

magnesium oxide anion

mgo-

268

MgO⁺

magnesium oxide cation

mgo+

269

CaO

Calcium monoxide

cao

270

MgS

magnesium sulfide

mgs

271

MgS^-

magnesium sulfide anion

mgs-

272

MgS⁺

magnesium sulfide cation

mgs+

273

CaS

Calcium sulfide

cas

274

ZnO

zinc monoxide

zno

275

ZnS

Zinc sulfide

zns

276

BeS^-

Beryllium monosulfide anion

bes-

277

BeS⁺

Beryllium monosulfide cation

bes+

278

BO^-

boron monoxide anion

bo-

279

AlO

Aluminum monoxide

alo

280

AlO^-

Aluminum monoxide anion

alo-

281

AlO⁺

aluminum monoxide cation

alo+

282

boron sulfide

283

BS^-

boron monosulfide anion

bs-

284

BS⁺

boron monosulfide cation

bs+

285

AlS

Aluminum sulfide

als

286

AlS^-

aluminum monosulfide anion

als-

287

AlS⁺

aluminum monosulfide cation

als+

288

ScO

Scandium monoxide

sco

289

BO⁺

boron monoxide cation

bo+

290

CS^-

carbon monosulfide anion

cs-

291

CS⁺

carbon monosulfide cation

cs+

292

SiO^-

silicon monoxide anion

sio-

293

SiO⁺

silicon monoxide cation

sio+

294

SiS^-

silicon monosulfide anion

sis-

295

SiS⁺

silicon monosulfide cation

sis+

296

TiO

Titanium monoxide

tio

297

CSe^-

Carbon monoselenide anion

cse-

298

CSe⁺

Carbon monoselenide cation

cse+

299

NS^-

nitrogen sulfide anion

ns-

300

NS⁺

nitrogen sulfide cation

ns+

301

PO^-

phosphorus monoxide anion

po-

302

PO⁺

phosphorus monoxide cation

po+

303

PS^-

phosphorus monosulfide anion

ps-

304

PS⁺

phosphorus monosulfide cation

ps+

305

Vanadium monoxide

306

AsO

Arsenic monoxide

aso

307

O₂⁺

diatomic oxygen cation

o2+

308

SO^-

sulfur monoxide anion

so-

309

S₂^-

sulfur diatomic anion

s2-

310

S₂⁺

sulfur diatomic cation

s2+

311

SeO^-

selenium monoxide anion

seo-

312

SeO⁺

selenium monoxide cation

seo+

313

SeS

Selenium monosulfide

ses

314

SeS^-

selenium monosulfide anion

ses-

315

SeS⁺

selenium monosulfide cation

ses+

316

TeO

Tellurium monoxide

teo

317

Se₂^-

selenium diatomic anion

se2-

318

Se₂⁺

selenium diatomic cation

se2+

319

Te₂

Tellurium diatomic

te2

320

NaOH

sodium hydroxide

naoh

321

KOH

Potassium hydroxide

koh

322

MgOH

magnesium hydroxide

mgoh

323

CaOH

Calcium monohydroxide

caoh

324

HCS

Thioformyl radical

hcs

325

HCS^-

Thioformyl anion

hcs-

326

HCS⁺

Thioformyl cation

hcs+

327

HNO^-

Nitrosyl hydride anion

hno-

328

HNS

Sulfur imide

hns

329

HNS^-

Sulfur imide anion

hns-

330

HO₂

Hydroperoxy radical

ho2

331

HO₂^-

Hydroperoxy anion

ho2-

332

HS₂

Thiosulfeno radical

hs2

333

HOCH

hydroxycarbene

hoch

334

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

335

CH₂OH

Hydroxymethyl radical

ch2oh

336

CH₃O

Methoxy radical

ch3o

337

CH₃S

thiomethoxy

ch3s

338

NH₃O

Ammonia Oxide

nh3o

339

H₂POH

Phosphinous acid

h2poh

340

H₃PO

Phosphine oxide

h3po

341

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

342

CH₃OH^-

Methyl alcohol anion

ch3oh-

343

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

344

H₂ONH₃

Water Ammonia Dimer

h2onh3

345

LiCl^-

lithium chloride anion

licl-

346

LiCl⁺

lithium chloride cation

licl+

347

NaF

sodium fluoride

naf

348

NaF^-

sodium fluoride anion

naf-

349

Potassium Fluoride

350

NaCl^-

sodium chloride anion

nacl-

351

NaCl⁺

sodium chloride cation

nacl+

352

KCl

Potassium Chloride

kcl

353

CuF

Copper monofluoride

cuf

354

LiBr^-

lithium bromide anion

libr-

355

LiBr⁺

lithium bromide cation

libr+

356

CuCl

Copper monochloride

cucl

357

NaBr

Sodium Bromide

nabr

358

NaBr^-

sodium bromide anion

nabr-

359

NaBr⁺

sodium bromide cation

nabr+

360

KBr

Potassium Bromide

kbr

361

LiI

Lithium Iodide

lii

362

NaI

Sodium Iodide

nai

363

Potassium Iodide

364

LiF^-

lithium fluoride anion

lif-

365

BeF

Beryllium monofluoride

bef

366

BeF^-

Beryllium monofluoride anion

bef-

367

BeF⁺

Beryllium monofluoride cation

bef+

368

BeCl

beryllium monochloride

becl

369

MgF

Magnesium monofluoride

mgf

370

MgF^-

magnesium fluoride anion

mgf-

371

MgF⁺

magnesium fluoride cation

mgf+

372

CaF

Calcium monofluoride

caf

373

MgCl

magnesium monochloride

mgcl

374

MgCl^-

magnesium monochloride anion

mgcl-

375

MgCl⁺

magnesium monochloride cation

mgcl+

376

CaCl

calcium monochloride

cacl

377

ZnF^-

Zinc monofluoride anion

znf-

378

ZnF⁺

Zinc monofluoride cation

znf+

379

ZnCl

Zinc monochloride

zncl

380

CaBr

Calcium monobromide

cabr

381

BeCl^-

beryllium monochloride anion

becl-

382

BeCl⁺

beryllium monochloride cation

becl+

383

BF^-

Boron monofluoride anion

bf-

384

BF⁺

Boron monofluoride cation

bf+

385

AlF^-

Aluminum monofluoride anion

alf-

386

AlF⁺

Aluminum monofluoride cation

alf+

387

BCl

boron monochloride

bcl

388

BCl^-

boron monochloride anion

bcl-

389

BCl⁺

boron monochloride cation

bcl+

390

AlCl

Aluminum monochloride

alcl

391

AlCl^-

aluminum monochloride anion

alcl-

392

AlCl⁺

aluminum monochloride cation

alcl+

393

ScF

Scandium monofluoride

scf

394

BBr

Boron monobromide

bbr

395

AlI

Aluminum monoiodide

ali

396

CF^-

carbon monofluoride anion

cf-

397

CF⁺

carbon monofluoride cation

cf+

398

CCl

carbon monochloride

ccl

399

CCl^-

carbon monochloride anion

ccl-

400

CCl⁺

carbon monochloride cation

ccl+

401

SiF^-

silicon monofluoride anion

sif-

402

SiCl^-

silicon monochloride anion

sicl-

403

SiCl⁺

silicon monochloride cation

sicl+

404

nitrogen fluoride

405

NF^-

nitrogen monofluorine anion

nf-

406

NF⁺

nitrogen monofluoirde cation

nf+

407

NCl^-

nitrogen monochloride anion

ncl-

408

NCl⁺

nitrogen monochloride cation

ncl+

409

phosphorus monofluoride

410

PF^-

phosphorus monofluoride anion

pf-

411

PF⁺

phosphorus monofluoride cation

pf+

412

PCl

phosphorus chloride

pcl

413

PCl^-

phosphorus monochloride anion

pcl-

414

PCl⁺

phosphorus monochloride cation

pcl+

415

AsF

Arsenic monofluoride

asf

416

NBr

nitrogen monobromide

nbr

417

SbF

Antimony monofluoride

sbf

418

SbCl

Antimony monochloride

sbcl

419

FO^-

flourine oxide anion

fo-

420

FO⁺

fluorine monoxide cation

fo+

421

ClO^-

chlorine monoxide anion

clo-

422

SF^-

sulfur monofluoride anion

sf-

423

SCl^-

sulfur monochloride anion

scl-

424

BrO^-

Bromine monoxide anion

bro-

425

SeF

Selenium monofluoride

sef

426

Iodine monoxide

427

ClF^-

clorine monofluoride anion

clf-

428

Cl₂^-

chlorine diatomic anion

cl2-

429

BrF^-

bromine fluoride anion

brf-

430

BrF⁺

bromine fluoride cation

brf+

431

BrCl^-

bromine chloride anion

brcl-

432

BrCl⁺

bromine chloride cation

brcl+

433

Iodine monofluoride

434

ICl

Iodine monochloride

icl

435

IBr

Iodine monobromide

ibr

436

I₂

Iodine diatomic

437

I₂⁺

Iodine diatomic cation

i2+

438

HCCl

Chloromethylene

hccl

439

CHBr

bromomethylene

chbr

440

DOCl

Hypochlorous acid-d

docl

441

HOBr⁺

Hypobromous acid cation

hobr+

442

HOI

Hypoiodous acid

hoi

443

FHF

Hydrogen difluoride

fhf

444

FHF^-

Hydrogen difluoride anion

fhf-

445

NH₂F

monofluoroamine

nh2f

446

H₂F₂

Hydrogen fluoride dimer

h2f2

447

CD₃F

methylfluoride-d3

cd3f

448

CD₃Cl

methyl chloride d3

cd3cl

449

CH₃I

methyl iodide

ch3i

450

SiH₃I

Silyl Iodide

sih3i

451

Ne₂

Neon diatomic

ne2

452

Ne₂⁺

Neon diatomic cation

ne2+

453

Li₃

Lithium trimer

li3

454

Li₃⁺

Lithium trimer cation

li3+

455

C₃⁺

carbon trimer cation

c3+

456

C₃H₃

cyclopropenyl radical

cpr

457

C₃H₃

Propargyl radical

propargyl

458

C₃H₃^-

Propargyl anion

c3h3-

459

C₃H₃⁺

cyclopropenyl cation

cpr+

460

C₃H₃⁺

Propargyl cation

c3h3+

461

C₃H₅⁺

Allyl cation

allyl+

462

CH₃CHCH

1-propenyl radical

ch3chch

463

Zn(CH₃)₂

dimethyl zinc

dmz

464

NaCN

Sodium Cyanide

nacn

465

KCN

Potassium cyanide

kcn

466

CuCN

Copper cyanide

cucn

467

CN₂

3H-Diazirin-3-ylidene

cn2

468

NCN

Cyanoimidogen

ncn

469

N₃^-

azide anion

n3-

470

HCCN

cyanomethylene

hccn

471

HCNN

diazomethyl radical

hcnn

472

CH₂N₂

diazirine

ch2n2

473

CH₂NN

diazomethane

ch2nn

474

NH₂CN

cyanamide

475

CH₃CN⁺

Acetonitrile cation

ch3cn+

476

CH₂CHNH

vinylazine

ch2chnh

477

CH₃CHN

methylmethaniminyl radical

ch3chn

478

NHCHNH₂

aminomethanimine

cn2h4

479

C₂H₅N

Aziridine

c2h5n

480

CH₂CHNH₂

aminoethene

481

CH₂NCH₃

N-methylmethanimine

nmm

482

CH₃CHNH

ethanimine

483

NH₂BHNH₂

diaminoborane

nh2bhnh2

484

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

485

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

486

Li₂O⁺

dilithium oxide cation

li2o+

487

Li₂S

dilithium sulfide

li2s

488

CCO

Dicarbon monoxide

cco

489

CNO^-

fulminate

cno-

490

NCO^-

cyanate

nco-

491

SCN

thiocyanato radical

scn

492

SCN^-

thiocyanide anion

scn-

493

BO₂

Boron dioxide

bo2

494

BO₂^-

Boron dioxide anion

bo2-

495

BO₂⁺

Boron dioxide cation

bo2+

496

N₂O⁺

Nitrous oxide cation

n2o+

497

NNS

Nitrogen sulfide

nns

498

PPO

Phosphorus oxide phosphide

ppo

499

CO₂^-

Carbon dioxide anion

co2-

500

CO₂⁺

Carbon dioxide cation

co2+

501

OCS⁺

Carbonyl sulfide cation

cos+

502

SiO₂

silicon dioxide

sio2

503

CS₂^-

Carbon disulfide anion

cs2-

504

CS₂⁺

Carbon disulfide cation

cs2+

505

TiO₂

Titanium dioxide

tio2

506

SiS₂

Silicon disulfide

sis2

507

GeS₂

Germanium disulfide

ges2

508

CSe₂

Carbon diselenide

cse2

509

SCTe

Carbon sulfide Telluride

scte

510

NO₂^-

Nitrogen dioxide anion

no2-

511

PO₂

Phosphorus dioxide

po2

512

PO₂^-

Phosphorus dioxide anion

po2-

513

PO₂⁺

Phosphorus dioxide cation

po2+

514

AsO₂

Aresenic dioxide

aso2

515

O₃^-

Ozone anion

o3-

516

O₃⁺

Ozone cation

o3+

517

SO₂^-

Sulfur dioxide anion

so2-

518

SO₂⁺

Sulfur dioxide cation

so2+

519

S₃^-

Sulfur trimer anion

s3-

520

S₃⁺

Sulfur trimer cation

s3+

521

TeO₂

Tellurium Dioxide

teo2

522

CS₂H⁺

Carbon disulfide, protonated

cs2h+

523

HNCO

Isocyanic acid

hnco

524

HOCN

cyanic acid

hocn

525

HCO₂^-

formate anion

hco2-

526

HNNO

nitrosoazane

hnno

527

HCOO

formate neutral radical

hcoo

528

HOCO⁺

Hydrocarboxyl cation

hoco+

529

HNO₂

Nitrous acid

hno2

530

HNO₂⁺

nitrous acid cation

hno2+

531

CH₂CO⁺

Ketene cation

ch2co+

532

HCCOH

ethynol

hccoh

533

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

534

H₂O₃

Hydrogen trioxide

h2o3

535

HSSSH

trisulfane

hsssh

536

NaOCH₃

Sodium methoxide

naoch3

537

CH₂CHO

Vinyloxy radical

ch2cho

538

CH₃CO

Acetyl radical

ch3co

539

CH₃CO^-

Acetyl anion

ch3co-

540

CH₃CO⁺

acetyl cation

ch3co+

541

CH₂OOH

CH2OOH radical

ch2ooh

542

CH₃OO

methylperoxy radical

ch3oo

543

CH₃OO^-

methylperoxy anion

ch3oo-

544

CH₃OO⁺

methylperoxy cation

ch3oo+

545

CH₂CHOH

ethenol

ch2choh

546

H₂CONH₂⁺

protonated formamide

h2conh2+

547

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

548

CH₂(OH)₂

methanediol

ch2o2h2

549

CH₃OOH

Methyl peroxide

ch3ooh

550

H₂OH₂CO

water formaldehyde dimer

h2oh2co

551

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

552

CH₃CH₂O

Ethoxy radical

ethoxy

553

CH₃OCH₂

methoxymethyl radical

ch3och2

554

CH₃OHH₂O

methanol water dimer

ch3ohh2o

555

H₂OCH₃OH

water methanol dimer

h2och3oh

556

ZnF₂

Zinc difluoride

znf2

557

ICN

Cyanogen iodide

icn

558

BeF₂

Beryllium fluoride

bef2

559

MgF₂

Magnesium fluoride

mgf2

560

BeCl₂

Beryllium chloride

becl2

561

MgCl₂

Magnesium dichloride

mgcl2

562

CaCl₂

Calcium Chloride

cacl2

563

ZnCl₂

Zinc dichloride

zncl2

564

CaBr₂

Calcium dibromide

cabr2

565

CaF₂

Calcium difluoride

caf2

566

FCO

Carbonyl fluoride

fco

567

FCO⁺

Carbonyl fluoride cation

fco+

568

ClCO

carbonyl monochloride

clco

569

BrNO

Nitrosyl bromide

brno

570

INO

Nitrosyl iodide

ino

571

CF₂^-

Difluoromethylene anion

cf2-

572

CF₂⁺

Difluoromethylene cation

cf2+

573

CCl₂

dichloromethylene

ccl2

574

CCl₂^-

dichloromethylene anion

ccl2-

575

CCl₂⁺

dichloromethylene cation

ccl2+

576

SiCl₂

Dichlorosilylene

sicl2

577

FOO

Dioxygen monofluoride radical

foo

578

ClOO

chloroperoxy radical

cloo

579

ClOO⁺

chloroperoxy cation

cloo+

580

OClO⁺

Chlorine dioxide cation

oclo+

581

ClS₂

Sulfur chloride

cls2

582

OBrO

Bromine dioxide radical

obro

583

NF₂

Difluoroamino radical

nf2

584

NF₂⁺

Difluoroamino cation

nf2+

585

SF₂^-

sulfur difluoride anion

sf2-

586

SF₂⁺

sulfur difluoride cation

sf2+

587

Cl₂O

Dichlorine monoxide

cl2o

588

BrOCl

Bromine hypochlorite

brocl

589

BrOBr

Bromine oxide

brobr

590

F₃^-

trifluoride anion

f3-

591

Cl₃^-

trichloride anion

cl3-

592

I₃^-

triiodide

i3-

593

HCCF⁺

fluoroacetylene cation

hccf+

594

HFCO⁺

formyl fluoride cation

hfco+

595

COHCl

Formyl chloride

cohcl

596

COHBr

Formyl bromide

cohbr

597

BHF₂

Difluoroborane

bhf2

598

BHCl₂

Borane, dichloro-

bhcl2

599

HOClO

Chlorous acid

hoclo

600

CH₂FI

fluoroiodomethane

ch2fi

601

CH₂ClI

chloroiodomethane

ch2cli

602

CH₂BrI

bromoiodomethane

ch2bri

603

CH₂I₂

Diiodomethane

ch2i2

604

CH₂CHF⁺

fluoroethene cation

ch2chf+

605

C₂H₃I

Vinyl iodide

c2h3i

606

CH₃OCl

methyl hypochlorite

ch3ocl

607

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

608

C₂H₅I

Ethyl iodide

c2h5i

609

KrF₂

Krypton difluoride

krf2

610

XeF₂

Xenon difluoride

xef2

611

B₄H₁₀

Tetraborane(10)

b4h10

612

C₄⁺

Carbon tetramer cation

c4+

613

C₄H₂

Diacetylene

c4h2

614

C₄H₄

cyclobutadiene

cbd

615

H₂CCCCH₂

Butatriene

h2cccch2

616

CH₂CHCHCH₂

1,3-Butadiene

c106990

617

CH₃CCCH₃

2-Butyne

c503173

618

CHCCH₂CH₃

1-Butyne

c107006

619

CH₃CHCHCH₂

methylallyl radical

c4h7

620

C₄H₈

methylcyclopropane

mcp

621

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

622

B(CH₃)₃

trimethylborane

bme3

623

Al(CH₃)₃

trimethyl aluminum

tma

624

C(CH₃)₃

Tert-butyl radical

tbutyl

625

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

626

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

627

SiH(CH₃)₃

trimethylsilane

trimsi

628

Li₃N

trilithium nitride

li3n

629

C₂N₂⁺

Cyanogen cation

c2n2+

630

P₄

Phosphorus tetramer

631

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

632

CH₅N₃

Guanidine

guanidine

633

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

634

CH₆N₃⁺

guanidinium

ch6n3+

635

C₃H₇N

Azetidine

azet

636

C₂H₈N₂

Ethylenediamine

ethdiam

637

CH₃NHNHCH₃

dimethyl hydrazine

dmh

638

P(CH₃)₃

trimethylphosphine

tmp

639

As(CH₃)₃

trimethyl arsine

tmas

640

Li₂O₂

dilithium dioxide

li2o2

641

K₂O₂

dipotassium dioxide

k2o2

642

B₂O₂

Diboron dioxide

b2o2

643

CO₃

Carbon trioxide

co3

644

CO₃^--

carbonate

co3--

645

NO₃

Nitrogen trioxide

no3

646

NO₃⁺

nitrogen trioxide cation

no3+

647

SO₃^-

Sulfur trioxide anion

so3-

648

SO₃⁺

Sulfur trioxide cation

so3+

649

SeO₃

selenium trioxide

seo3

650

TeO₃

Tellurium trioxide

teo3

651

HCO₃^-

bicarbonate anion

hco3-

652

HSO₃

Hydroxysulfonyl radical

hso3

653

C₂H₂CO

cyclopropenone

c2h2co

654

HCCCHO

2-propynal

hcccho

655

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

656

H₂CO₃

Carbonic acid

h2co3

657

H₂CS₃

thiocarbonic acid

h2cs3

658

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

659

H₂SO₃

Sulfurous acid

h2so3

660

CH₃COO^-

acetate anion

ch3coo-

661

NH₂COOH

Carbamic acid

nh2cooh

662

H₃BO₃

Boric acid

h3bo3

663

H₃CO₃⁺

carbonic acid, protonated

h3co3+

664

C₃H₄O

2-Propyn-1-ol

c107197

665

C₃H₄O

allenol

c9000071

666

C₃H₄O

Methylketene

c6004440

667

NH₂CONH₂⁺

Urea cation

urea+

668

NH₂CSNH₂

Thiourea

thiourea

669

C₂H₄O₂

1,3-dioxetane

c2h4o2

670

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

671

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

672

HCOOHH₂O

Formic acid water dimer

hcoohh2o

673

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

674

C₂H₅OO

ethylperoxy radical

c2h5oo

675

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

676

C₃H₆O

2-Propen-1-ol

c107186

677

CH₃COCH₃^-

acetone anion

ch3coch3-

678

CH₃CSCH₃

Thioacetone

ch3csch3

679

C₂H₆O₂

1,2-Ethanediol

ethdiol

680

CH₃OOCH₃

dimethylperoxide

dmp

681

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

682

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

683

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

684

HOCH₂CH₂NH₂

monoethanolamine

mea

685

C₃H₇SH

1-Propanethiol

prsh

686

CH₃CHSHCH₃

2-Propanethiol

isoprsh

687

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

688

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

689

Na₂F₂

Sodium Fluoride Dimer

na2f2

690

Na₂Cl₂

Disodium dichloride

na2cl2

691

C₂F₂

difluoroacetylene

c2f2

692

C₂Cl₂

dichloroacetylene

c2cl2

693

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

694

BrONO

Bromine nitrite

brono

695

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

696

COFCl

Carbonic chloride fluoride

cofcl

697

Cl₂CS

Thiophosgene

cl2cs

698

COBr₂

Carbonic dibromide

cobr2

699

BF₃^-

Borane, trifluoro- anion

bf3-

700

AlF₂Cl

Aluminum chloride difluoride

alclf2

701

ScF₃

Scandium trifluoride

ScF3

702

AlFCl₂

Aluminum dichloride fluoride

alcl2f

703

AlCl₃

Aluminum trichloride

alcl3

704

BBr₃

Boron tribromide

bbr3

705

AlBr₃

Aluminum Bromide

albr3

706

ClO₃

Chlorine trioxide

clo3

707

ClO₃^-

chlorate anion

clo3-

708

BrO₃^-

Bromate anion

bro3-

709

CF₃

Trifluoromethyl radical

cf3

710

CF₃^-

Trifluoromethyl anion

cf3-

711

CF₃⁺

Trifluoromethyl cation

cf3+

712

CCl₃

Trichloromethyl radical

ccl3

713

CCl₃^-

Trichloromethyl anion

ccl3-

714

CCl₃⁺

Trichloromethyl cation

ccl3+

715

SiCl₃

trichlorosilyl radical

sicl3

716

SiCl₃⁺

trichlorosilyl cation

sicl3+

717

F₂SO

Thionyl Fluoride

f2so

718

FSSF

Difluorodisulfane

fssf

719

S₂F₂

Thio-thionyl fluoride

s2f2

720

SeOCl₂

selenium oxychloride

seocl2

721

NF₃^-

Nitrogen trifluoride anion

nf3-

722

NF₃⁺

Nitrogen trifluoride cation

nf3+

723

SbF₃

Antimony Trifluoride

sbf3

724

SbCl₃

Antimony Trichloride

sbcl3

725

AsBr₃

Arsenic tribromide

asbr3

726

NI₃

Nitrogen triiodide

ni3

727

PI₃

Phosphorus triiodide

pi3

728

ClSSCl

Disulfur dichloride

s2cl2

729

SF₃

Sulfur trifluoride

sf3

730

BrF₃

Bromine trifluoride

brf3

731

IF₃

iodone trifluoride

if3

732

CHF₂Cl

difluorochloromethane

chf2cl

733

CDCl₃

trichloromethane-d

cdcl3

734

CHF₂I

difluoroiodomethane

chf2i

735

CHFClI

fluorochloroiodomethane

chfcli

736

CHCl₂I

dichloroiodomethane

chcl2i

737

CHClBr₂

Methane, dibromochloro-

chclbr2

738

CHI₃

Iodoform

chi3

739

C₂H₂F₂

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

c2h2f2e

740

C₂H₂F₂

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

c2h2f2z

741

CHClCHCl

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

chclchcle

742

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

743

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

744

CH₂ClCHO

chloroacetaldehyde

ch2clcho

745

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

746

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

747

CH₂CFCH₃

2-fluoropropene

2fpro

748

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

749

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

750

CH₃CH₂CH₂Br

n-propyl bromide

prbr

751

CH₃CHBrCH₃

i-propyl bromide

iprbr

752

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

753

C₅H₅

cyclopentadienyl radical

c5h5

754

C₅H₅^-

cylopentadienyl anion

c5h5-

755

C₅H₆

1,3-Cyclopentadiene

c542927

756

C₅H₆

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

c78808

757

C₅H₆

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

c2004695

758

C₅H₆

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

c1574409

759

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

760

C₅H₆

Cyclopropylacetylene

c6746947

761

C₅H₇

1,3-pentadienyl radical

pdyl

762

C₅H₇

cyclopentenyl radical

cpyl

763

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

764

C₅H₈

1,2-Pentadiene

c591957

765

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

766

C₅H₈

1,3-Pentadiene, (E)-

c2004708

767

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

768

C₅H₈

1,4-Pentadiene

c591935

769

C₅H₈

1-pentyne

a1pentyne

770

C₅H₈

2,3-Pentadiene

c591968

771

C₅H₈

Cyclobutane, methylene-

c1120565

772

C₅H₈

Cyclopentene

c142290

773

C₅H₈

Ethenylcyclopropane

c693867

774

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

775

C₅H₁₀

1-Butene, 2-methyl-

c563462

776

C₅H₁₀

2-Butene, 2-methyl-

c513359

777

C₅H₁₀

2-Pentene, (E)-

c646048

778

C₅H₁₀

2-Pentene, (Z)-

c627203

779

C₅H₁₀

Cyclopentane

c287923

780

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

781

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

782

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

783

C₅H₁₂

Butane, 2-methyl-

buta2

784

C₅H₁₂

Pentane

pentane

785

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

786

Si(CH₃)₄

tetramethylsilane

tms

787

N₂O₃

Dinitrogen trioxide

n2o3

788

C₃H₂N₂

Malononitrile

c3h2n2

789

CH₂N₄

1H-Tetrazole

1htz

790

C₃H₃N₂

imidazolyl radical

791

C₃H₃N₂^-

imidizolyl anion

im-

792

C₂H₃N₃

1H-1,2,4-Triazole

c288880

793

C₄H₄N

pyrrolide radical

c4h4n

794

C₄H₄N^-

pyrrolide anion

c4h4n-

795

C₃H₄N₂

1H-Pyrazole

1hpyraz

796

C₄H₅N

(E)-2-Butenenitrile

c627269

797

C₄H₅N

(Z)-2-Butenenitrile

c1190767

798

C₄H₅N

2H-pyrrole

pyrrole2

799

C₄H₅N

3H-pyrrole

pyrrole3

800

C₄H₅N

Cyclopropanecarbonitrile

c5500210

801

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

802

C₃H₆N₂

3-Aminopropionitrile

c151188

803

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

804

CH₃CH₂CH₂CN

Butanenitrile

c109740

805

C₅H₈

Bicyclo[2.1.0]pentane

c185944

806

C₅H₈

Spiropentane

c157404

807

C₄H₉N

Cyclobutylamine

cbam

808

C₄H₉N

Pyrrolidine

pyrrolidine

809

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

810

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

811

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

812

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

813

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

814

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

815

C₃O₂⁺

Carbon suboxide cation

c3o2+

816

CaCO₃

Calcium Carbonate

caco3

817

ONONO

Nitrosyl nitrite

onono

818

PO₄^---

phosphate

po4---

819

SO₄^--

sulfate

so4--

820

HSO₄^-

bisulfate anion

hso4-

821

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

822

C₃H₂O₂

Propiolic acid

c3h2o2

823

CHOCOOH

oxo acetic acid

oaa

824

H₂SO₄

Sulfuric acid

h2so4

825

H₂SeO₄

Selenic acid

h2seo4

826

C₃H₃NO

Oxazole

oxazole

827

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

828

CH₃NO₃

Methyl nitrate

ch3no3

829

H₃PO₄

Phosphoric Acid

h3po4

830

C₄H₄O⁺

Furan cation

furan+

831

C₄H₄S

Thiophene

furans

832

C₃H₄O₂

β–Propiolactone

beta

833

C₃H₄O₂

2-Propenoic acid

propenoic2

834

C₃H₄O₂

Methyl glyoxal

megly

835

C₃H₄O₂

propanedial

836

C₃H₄O₂

propenalol

837

HOCHCCHOH

allenediol

aldiol

838

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

839

C₂H₄O₃

trioxolane124

triox

840

HOCH₂COOH

Hydroxyacetic acid

hac

841

CH₂CHCONH₂

Acrylamide

c79061

842

CH₅N₃S

Hydrazinecarbothioamide

c79196

843

H₂NCH₂COOH

Glycine

glycine

844

C₄H₆O

cis-2-butenal

butenal2c

845

C₄H₆O

Cyclobutanone

cbutone

846

C₄H₆O

Furan, 2,3-dihydro-

furan23h

847

C₄H₆O

Furan, 2,5-dihydro-

furan25h

848

CH₂CHOCHCH₂

Vinyl ether

vinylether

849

CHOCHCHCH₃

2-Butenal

butenal2

850

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

851

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

852

C₂H₆N₂O

Urea, methyl-

c598505

853

C₃H₆O₂

1,3-Dioxolane

dioxolane

854

CH₃CH₂COOH

Propanoic Acid

propanoic

855

CH₃COOCH₃

methyl acetate

aame

856

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

857

C₃H₇NO

dimethylformamide

dmf

858

C₃H₇NO

Propanamide

propanam

859

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

860

C₄H₈O

Cyclobutanol

c2919235

861

C₄H₈O

Furan, tetrahydro-

thf

862

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

863

CH₃COCH₂CH₃

2-Butanone

buta2one

864

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

865

CHOCH₂CH₂CH₃

Butanal

butanal

866

C₃H₈O₂

1,3-Propanediol

c504632

867

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

868

C₃H₈O₂

Methane, dimethoxy-

c109875

869

C₃H₈O₂

Propylene glycol

c57556

870

C₃H₈S₂

1,3-Propanedithiol

c109808

871

C₄H₁₀O

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

butanol2

872

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

873

C₄H₁₀O

Propane, 2-methoxy-

c598538

874

C₄H₁₀O⁺

1-Butanol cation

butanol1+

875

C₂H₅SC₂H₅

Diethyl sulfide

etset

876

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

877

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

878

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

879

FNO₃

Fluorine nitrate

fno3

880

ClONO₂

Chlorine nitrate

clono2

881

BrONO₂

Bromine nitrate

brono2

882

TiCl₄

Titanium tetrachloride

ticl4

883

ClO₄^-

perchlorate anion

clo4-

884

BF₄^-

tetrafluoroboron anion

bf4-

885

ClFO₃

Perchloryl fluoride

clfo3

886

SO₂Cl₂

Sulfuryl chloride

so2cl2

887

F₃NO

Nitrogen trifluoride oxide

f3no

888

F₃PO

Phosphoryl fluoride

pf3o

889

Cl₃PO

Phosphoryl chloride

pcl3o

890

CF₄

Carbon tetrafluoride

cf4

891

SiF₄

Silicon tetrafluoride

sif4

892

TiF₄

Titanium tetrafluoride

tif4

893

CFCl₃

Trichloromonofluoromethane

cfcl3

894

CCl₄⁺

Carbon tetrachloride cation

ccl4+

895

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

896

SiCl₄

Silane, tetrachloro-

sicl4

897

CF₃I

trifluoroiodomethane

cf3i

898

CBrCl₃

Methane, bromotrichloro-

cbrcl3

899

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

900

GeCl₄

Germanium Tetrachloride

gecl4

901

CCl₃I

trichloroiodomethane

ccl3i

902

CFClBrI

fluorochlorobromoiodomethane

cfclbri

903

CF₂I₂

difluorodiiodomethane

cf2i2

904

CBr₄

Carbon tetrabromide

cbr4

905

CCl₂I₂

dichlorodiiodomethane

ccl2i2

906

CBr₃I

tribromoiododmethane

cbr3i

907

CI₄

tetraiodomethane

ci4

908

SiI₄

silicon tetraiodide

sii4

909

C₂HF₃

Trifluoroethylene

c2hf3

910

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

911

CHClCCl₂

Trichloroethylene

chclccl2

912

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

913

HClO₄

perchloric acid

hclo4

914

HSO₃F

Fluorosulfonic acid

hso3f

915

CF₃OH

trifluoromethanol

cf3oh

916

CHClCCHCl

1,3-dichloroallene

chclcchcl

917

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

918

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

919

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

920

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

921

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

922

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

923

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

924

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

925

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

926

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

927

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

928

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

929

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

930

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

931

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

932

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

933

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

934

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

935

CH₃CClCHCH₃

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

bute2cl2e

936

CH₃CClCHCH₃

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

bute2cl2z

937

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

938

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

939

C₄H₉F

1-fluorobutane

butaf1

940

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

941

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

942

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

943

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

944

XeF₄

Xenon tetrafluoride

xef4

945

C₆H₂

hexatriyne

c6h2

946

C₆H₄

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

c6h4e

947

C₆H₄

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

c6h4z

948

C₆H₄

Benzyne

benzyne

949

C₆H₅

phenyl

950

C₆H₅^-

phenyl anion

phenyl-

951

C₆H₆

2,4-Hexadiyne

hexadiyne

952

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

953

C₆H₆

Trimethylenecycopropane

tmcp

954

C₆H₆⁺

Benzene cation

c6h6+

955

C₆H₈

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

c821078

956

C₆H₈

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

c59660650

957

C₆H₈

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

hexatri135

958

C₆H₈

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

hetr234c

959

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

960

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

961

C₆H₈

3-Methylenecyclopentene

c930267

962

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

963

C₆H₈

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

c30830207

964

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

965

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

966

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

967

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

968

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

969

C₆H₁₀

1,5-Hexadiene

c592427

970

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

971

C₆H₁₀

1-Hexyne

hexyne1

972

C₆H₁₀

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

hexdi24ee

973

C₆H₁₀

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

hexdi24ez

974

C₆H₁₀

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

hexdi24zz

975

C₆H₁₀

2-Hexyne

c764352

976

C₆H₁₀

cyclohexene

977

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

978

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

979

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

980

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

981

C₆H₁₂

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

dmcb12t

982

C₆H₁₂

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

dmcb13t

983

C₆H₁₂

(E)-2-Hexene

e2hexene

984

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

985

C₆H₁₂

(E)-hex-3-ene

e3hexene

986

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

987

C₆H₁₂

(Z)-hex-2-ene

z2hexene

988

C₆H₁₂

(Z)-hex-3-ene

z3hexene

989

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

990

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

991

C₆H₁₂

3-methylenepentane

c760214

992

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

993

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

994

C₆H₁₂

Cyclohexane

cyclohexane

995

C₆H₁₂

Cyclopentane, methyl-

c96377

996

C₆H₁₂

Ethylcyclobutane

c4806615

997

C₆H₁₂

hex-1-ene

hexene1

998

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

999

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1000

C₆H₁₄

Hexane

hexane

1001

C₆H₁₄

Pentane, 2-methyl-

penta2

1002

C₆H₁₄

Pentane, 3-methyl-

penta3

1003

C₄N₂

2-Butynedinitrile

c4n2

1004

C₄H₂N₂

Fumaronitrile

c4h2n2

1005

C₂H₂N₄

sym-tetrazine

ttz

1006

C₃H₃N₃

1,3,5-Triazine

triazine135

1007

CH₃N₅

5-Aminotetrazole

c4418615

1008

C₄H₄N₂

1,3-Diazine

diazine13

1009

C₄H₄N₂

Pyrazine

pyrazine

1010

C₄H₄N₂

Pyridazine

pyridazine

1011

C₄H₄N₂

Succinonitrile

c110612

1012

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1013

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1014

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1015

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1016

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1017

C₅H₅N

Pyridine

pyridine

1018

B₃N₃H₆

borazine

1019

C₆H₆

Fulvene

fulvene

1020

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1021

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1022

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1023

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1024

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1025

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1026

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1027

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1028

C₅H₉N

Pentanenitrile

c110598

1029

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1030

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1031

C₅H₁₁N

Cyclopentanamine

cypentam

1032

C₅H₁₁N

Piperidine

piper

1033

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1034

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1035

Li₂CO₃

Lithium Carbonate

li2co3

1036

Na₂CO₃

Sodium Carbonate

na2co3

1037

C₂O₄^--

oxalate anion

c2o4

1038

C₂H₃NO₃

Oxamic acid

oxamic

1039

C₄H₄O₂

2(5H)-Furanone

furanone

1040

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1041

C₂H₄N₂O₂

Oxalamide

oxalamide

1042

C₂H₄CO₃

Ethylene carbonate

etco3

1043

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1044

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1045

C₄H₅NO

3-Methylisoxazole

isox3m

1046

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1047

C₄H₅NS

4-Methylthiazole

c693958

1048

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1049

C₅H₆O

2-methylfuran

furan2m

1050

C₅H₆O

3-Methylfuran

furan3m

1051

C₅H₆S

Thiophene, 2-methyl-

c554143

1052

C₅H₆S

Thiophene, 3-methyl-

c616444

1053

C₄H₆O₂

2,3-Butanedione

c431038

1054

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1055

C₄H₆O₂

Crotonic Acid

crot

1056

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1057

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1058

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1059

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1060

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1061

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1062

C₄H₆OS

Vinyl sulfoxide

c1115157

1063

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1064

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1065

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1066

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1067

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1068

C₄H₇NO

2-Pyrrolidinone

c616455

1069

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1070

C₄H₇NO

Methacrylamide

c79390

1071

C₄H₇NO

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

c1120645

1072

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1073

C₃H₇ONO

Propyl nitrite

prono

1074

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1075

CH₃CH(NH₂)COOH

Alanine

alanine

1076

CH₃NHCH₂COOH

Sarcosine

sarcosine

1077

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1078

NH₂COOC₂H₅

Urethane

urethane

1079

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1080

C₅H₈O

Cyclopentanone

c120923

1081

C₅H₈O

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

c1487156

1082

C₅H₈O

Methyl cyclopropyl ketone

c765435

1083

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1084

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1085

C₄H₈O₂

1,3-Dioxane

dioxan13

1086

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1087

C₄H₈O₂

1,4-Dioxane

dioxan14

1088

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1089

C₄H₈OS

s-Ethyl thioacetate

c625605

1090

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1091

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1092

C₄H₉NO

Butanamide

c541355

1093

C₄H₉NO

Propanamide, 2-methyl-

c563837

1094

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1095

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1096

C₅H₁₀O

2-methylbutyraldehyde

2meba

1097

C₅H₁₀O

2-Pentanone

mpk

1098

C₅H₁₀O

Cyclopentanol

c96413

1099

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1100

C₅H₁₀O

Pentanal

pal

1101

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1102

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1103

C₅H₁₀S

Cyclopentanethiol

c1679078

1104

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1105

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1106

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1107

C₄H₁₀O₂

1,3-Butanediol

budiol13

1108

C₄H₁₀O₂

1,4-Butanediol

budiol14

1109

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1110

C₄H₁₀OS

Diethyl sulfoxide

c70291

1111

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1112

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1113

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1114

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1115

C₅H₁₂O

1-Pentanol

pentanol1

1116

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1117

C₅H₁₂O

2-Pentanol

peol2

1118

C₅H₁₂O

3-Pentanol

pentan3ol

1119

C₅H₁₂O

Butane, 1-methoxy-

meobu

1120

C₅H₁₂O

Propane, 1-ethoxy-

proet

1121

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1122

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1123

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1124

C₅H₁₂S

1-Pentanethiol

c110667

1125

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1126

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1127

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1128

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1129

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1130

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1131

C₅H₁₂S

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

c6163640

1132

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1133

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1134

B₂F₄

Diboron tetrafluoride

b2f4

1135

B₂Cl₄

Diboron tetrachloride

b2cl4

1136

C₂F₄

Tetrafluoroethylene

c2f4

1137

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1138

C₂FCl₃

fluorotrichloroethene

c2fcl3

1139

C₂Cl₄

Tetrachloroethylene

c2cl4

1140

CF₃OF

Trifluoromethylhypofluorite

cf3of

1141

AsF₅

Arsenic pentafluoride

asf5

1142

PCl₅

Phosphorus pentachloride

pcl5

1143

SF₅

Sulfur pentafluoride

sf5

1144

SbCl₅

Antimony pentachloride

sbcl5

1145

BrF₅

bromine pentafluoride

brf5

1146

ClF₅

chlorinepentafluoride

clf5

1147

IF₅

pentafluoroiodine

if5

1148

CF₃CHO

trifluoroacetaldehyde

cf3cho

1149

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1150

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1151

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1152

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1153

CF₃COOH

trifluoroacetic acid

cf3cooh

1154

C₄H₃ClO

Furan, 2-chloro

fur2cl

1155

C₄H₃ClO

Furan,3-chloro

fur3cl

1156

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1157

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1158

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1159

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1160

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1161

C₄H₈Cl₂

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

c2211678

1162

C₄H₈Cl₂

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

c4028562

1163

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1164

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1165

C₆H₅CH₂

benzyl radical

benzyl

1166

C₆H₅CH₃

toluene

1167

C₇H₈

cycloheptatriene

cht

1168

C₇H₈

Norbornadiene

norbor

1169

C₇H₈

Quadricyclane

qucy

1170

C₇H₁₄

cycloheptane

c7h14

1171

C₇H₁₆

2-methylhexane

2mhex

1172

C₇H₁₆

3-methylhexane

hex3m

1173

C₇H₁₆

heptane

1174

C₆H₇N

2-Methylpyridine

1175

C₆H₅NH₂

aniline

1176

C₆H₁₃N

2-Methylpiperidine

pip2m

1177

C₆H₁₃N

cyclohexanamine

cham

1178

C₆H₁₅N

triethylamine

tea

1179

N₂O₅

Dinitrogen pentoxide

n2o5

1180

C₄H₂O₃

Maleic Anhydride

malan

1181

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1182

C₆H₅O

phenoxy radical

phenoxy

1183

C₅H₅NO

2(1H)-Pyridinone

c72762006

1184

C₅H₅NO

2(3H)-Pyridinone

c9000048

1185

C₅H₅NO

2(5H)-Pyridinone

c9000037

1186

C₅H₅NO

2-Pyridinol

c109104

1187

C₅H₅NO

3(2H)-Pyridinone

c9000004

1188

C₅H₅NO

3(4H)-Pyridinone

c9000026

1189

C₅H₅NO

3(6H)-Pyridinone

c9000015

1190

C₅H₅NO

3-Pyridinol

c109002

1191

C₅H₅NO

4(1H)-Pryidinone

c9000060

1192

C₅H₅NO

4(3H)-Pryidinone

c9000059

1193

C₅H₅NO

4-Pyridinol

c626642

1194

C₆H₅OH

phenol

1195

C₆H₆O

2,4-Cyclohexadienone

c24599573

1196

C₆H₆O

2,5-Cyclohexadienone

c5664335

1197

C₆H₅SH

Benzenethiol

phsh

1198

HO₂CCHNH₂CH₂OH

Serine

serine

1199

C₅H₈O₂

Acetylacetone

acac

1200

C₄H₈O₂S

Sulfolane

sulfolane

1201

CH(C₂H₃)₃

trivinyl methane

tvm

1202

C₆H₁₀O

cyclohexanone

chexo

1203

C₆H₁₂O

hexanal

c6h12o

1204

C₃H₇OC₃H₇

di-n-propyl ether

propr

1205

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1206

PF₆^-

Hexafluorophosphate ion

pf6-

1207

SeF₆

Selenium hexafluoride

sef6

1208

SF₅Cl

sulfur chloropentafluoride

sf5cl

1209

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1210

CF₃CHCl₂

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

cf3chcl2

1211

CHCl₂CClF₂

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

chcl2cclf2

1212

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1213

C₆H₅F

Fluorobenzene

bzf

1214

C₆H₅Cl

chlorobenzene

bzcl

1215

C₆H₅Br

bromobenzene

bzbr

1216

C₈H₆

Calicene

calicene

1217

C₆H₅CCH

phenylacetylene

phac

1218

C₈H₆

benzocyclobutadiene

bcbd

1219

C₈H₆

Pentalene

pentalene

1220

C₆H₅CHCH₂

Styrene

styrene

1221

C₈H₈

cyclooctatetraene

cot

1222

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1223

CH₃C₆H₄CH₃

meta-xylene

mxylene

1224

CH₃C₆H₄CH₃

paraxylene

pxylene

1225

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1226

C₈H₁₆

cyclooctane

cyclooct

1227

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1228

C₈H₁₈

Octane

c8h18

1229

C₆H₅CN

phenyl cyanide

phcn

1230

C₆H₁₂N₂

Triethylenediamine

ted

1231

C₄O₄^--

squarate dianion

c4o4--

1232

S₈

Octasulfur

1233

C₆H₄O₂

parabenzoquinone

pbq

1234

C₄H₄N₂O₂

Uracil

uracil

1235

C₆H₅OCH₃

Anisole

anisole

1236

C₅H₉NO₂

Proline

proline

1237

C₆H₁₂O₂

Methyl pivalate

c598981

1238

C₆H₁₂O₂

Hexanoic acid

hexa

1239

C₄F₄

tetrafluorcyclobutadiene

c4f4

1240

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1241

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1242

CF₂ClCF₂Cl

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

cf2clcf2cl

1243

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1244

CF₂ClCFCl₂

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

cf2clcfcl2

1245

CF₃CCl₃

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

cf3ccl3

1246

C₂F₆

hexafluoroethane

c2f6

1247

IF₇

Iodine heptafluoride

if7

1248

C₆H₄F₂

metadifluorobenzene

mdfb

1249

C₆H₄F₂

orthodifluorobenzene

odfb

1250

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1251

C₉H₈

Indene

indene

1252

C₉H₈

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

snt

1253

C₉H₁₂

n-propyl benzene

prbz

1254

C₉H₂₀

Nonane

nonane

1255

C(CN)₄

tetracyanomethane

c5n4

1256

C₅H₄N₄

purine

1257

C₈H₇N

Indole

indole

1258

C₃H₃N₃O₃

cyanuric acid

cyanuric

1259

C₆H₅NO₂

Nitrobenzene

c6h5no2

1260

C₆H₅COOH

benzoic acid

benzo

1261

CH₃COC₆H₅

acetophenone

acph

1262

C₃Cl₃N₃

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

c3cl3n3

1263

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1264

C₈H₁₈O

1-Octanol

octanol

1265

C₁₀H₈

Azulene

azu

1266

C₁₀H₁₆

adamantane

1267

C₆N₄

Tetracyanoethylene

tcne

1268

C₆N₄^-

tetracyanoethylene anion

tcne-

1269

C₁₀H₂₂

Decane

decane

1270

C₄F₆

perfluorobutadiene

c4f6

1271

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1272

C₃F₈

perfluoropropane

c3f8

1273

Fe(CO)₅

Iron pentacarbonyl

ipc

1274

Fe(C₅H₅)₂

ferrocene

fecp2

1275

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1276

C₁₂H₈

Acenaphthylene

acenaph

1277

C₁₂H₈

biphenylene

biph

1278

C₁₂H₁₀

biphenyl

1279

C₁₂H₁₀

Heptalene

heptalene

1280

C₆H₁₂O₆

Inositol

inositol

1281

C₆F₆

hexafluorobenzene

c6f6

1282

C₁₄H₁₀

Anthracene

anth

1283

C₁₄H₁₀

Phenanthrene

phenanthrene

1284

C₁₂H₁₀N₂

azobenzene

1285

C₁₆H₁₀

Pyrene

pyrene

1286

C₁₈H₁₂

Tetracene

tetracene

1287

C₂₄H₁₂

Coronene

coronene

1288

C₆₀

Buckminsterfullerene

c60

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