CCCBDB List of Species with completed calculations

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List of which calculations are completed at BLYP /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	CH₃^-	methyl anion	¹A₁	C_3v
73	CH₃⁺	methyl cation	¹A₁^'	D_3h
74	SiH₃	Silyl radical	²A₁	C_3v
75	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
76	GeH₃	Germyl radical	²A₁	C_3v
77	GeH₃⁺	germyl cation	¹A₁^'	D_3h
78	CH₄	Methane	¹A₁	T_d
79	CH₄^-	Methane anion	²A₁	T_d
80	CH₄^-	Methane anion	²A₁	C_3v
81	SiH₂D₂	silane-d2
82	SiH₄	Silane	¹A₁	T_d
83	GeH₄	Germane	¹A₁	T_d
84	SiH₅⁺	Silane, protonated
85	N	Nitrogen atom	⁴S	K_h
86	N	Nitrogen atom	²D	K_h
87	N⁺	Nitrogen atom cation	³P	K_h
88	P	Phosphorus atom	⁴S	K_h
89	V	Vanadium atom	⁴F	K_h
90	V⁺	Vanadium atom cation	⁵D	K_h
91	As	Arsenic atomic	⁴S	K_h
92	As^-	Arsenic anion	³P	K_h
93	As⁺	Arsenic cation	³P	K_h
94	PH	phosphorus monohydride	³Σ^-	C_∞v
95	AsH	Arsenic monohydride	³Σ	C_∞v
96	NH₂	Amino radical	²B₁	C_2v
97	NH₂⁺	Amino cation	³B₁	C_2v
98	NH₂⁺	Amino cation	¹A₁	C_2v
99	NH₃	Ammonia	¹A₁	C_3v
100	NH₃^-	Ammonia anion	²A₁	C_3v
101	NH₃⁺	ammonia cation	²A₂^"	D_3h
102	PH₃	Phosphine	¹A₁	C_3v
103	PH₃⁺	Phosphine cation	²A₁	C_3v
104	AsH₃	Arsine	¹A₁	C_3v
105	AsH₃⁺	Arsine cation	²A₁	C_3v
106	AsH₄⁺	Arsonium
107	NH₄	Ammonium radical
108	NH₄⁺	ammonium cation	¹A₁	T_d
109	PH₄	Phosphoranyl radical
110	PH₄⁺	phosphonium cation
111	O	Oxygen atom	³S	K_h
112	O⁺	Oxygen atom cation	⁴S	K_h
113	S	Sulfur atom	³P	K_h
114	S	Sulfur atom
115	S^-	Sulfur atom anion	²P	K_h
116	S⁺	Sulfur atom cation	⁴S	K_h
117	Se	Selenium atom	³P	K_h
118	Se^-	Selenium atom anion	²P	K_h
119	Se⁺	Selenium atom cation	⁴S	K_h
120	OH	Hydroxyl radical	²Π	C_∞v
121	OH^-	hydroxide anion	¹Σ	C_∞v
122	OH⁺	hydoxyl cation	³Σ	C_∞v
123	HS	Mercapto radical	²Π	C_∞v
124	HS^-	mercapto anion	¹Σ	C_∞v
125	HS⁺	sulfur monohydride cation	³Σ	C_∞v
126	CrH	Chromium hydride	⁶Σ	C_∞v
127	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
128	HSe	Selenium monohydride	²Π	C_∞v
129	HSe^-	selenium monohydride anion	¹Σ	C_∞v
130	HSe⁺	selenium monohydride cation	³Σ	C_∞v
131	H₂O	Water	¹A₁	C_2v
132	H₂O^-	water anion	²A₁	C_2v
133	H₂O^-	water anion	²A^'	C_s
134	H₂O⁺	water cation	²B₁	C_2v
135	HDO	Water-d1	¹A₁	C_2v
136	H₂S	Hydrogen sulfide	¹A₁	C_2v
137	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
138	H₂Se	Hydrogen selenide	¹A₁	C_2v
139	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
140	H₃O⁺	hydronium cation	¹A₁	C_3v
141	H₃S⁺	Sulfonium cation	¹A₁	C_3v
142	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
143	F	Fluorine atom	²P	K_h
144	F^-	Fluorine atom anion	¹S	K_h
145	F⁺	Fluorine atom cation	³S	K_h
146	F⁺	Fluorine atom cation	¹D	K_h
147	Cl	Chlorine atom	²P	K_h
148	Cl^-	Chlorine atom anion	¹S	K_h
149	Cl⁺	Chlorine atom cation	³P	K_h
150	Cl⁺	Chlorine atom cation	¹D	K_h
151	Br	Bromine atom	²P	K_h
152	Br^-	Bromine atom anion	¹S	K_h
153	Br⁺	Bromine atom cation	³P	K_h
154	HF	Hydrogen fluoride	¹Σ	C_∞v
155	HF^-	hydrogen fluoride anion	²Σ	C_∞v
156	HF⁺	hydrogen fluoride cation	²Π	C_∞v
157	HCl	Hydrogen chloride	¹Σ	C_∞v
158	HCl^-	hydrogen chloride anion	²Σ	C_∞v
159	HCl⁺	hydrogen chloride cation	²Π	C_∞v
160	HBr	hydrogen bromide	¹Σ	C_∞v
161	HBr^-	hydrogen bromide anion	²Σ	C_∞v
162	HBr⁺	hydrogen bromide cation	²Π	C_∞v
163	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
164	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
165	Ne	Neon atom	¹S	K_h
166	Ne	Neon atom
167	Ne⁺	Neon atom cation	²P	K_h
168	Ar	Argon atom	¹S	K_h
169	Kr	Krypton atom	¹S	K_h
170	Kr⁺	Krypton cation	²P	K_h
171	HeLi⁺	Helium Lithium cation
172	ArH⁺	Argon hydride cation	¹Σ	C_∞v
173	KrH⁺	Protonated Krypton	¹Σ	C_∞v
174	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
175	NaLi	lithium sodium	¹Σ	C_∞v
176	Na₂	Sodium diatomic	¹Σ_g	D_∞h
177	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
178	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
179	BeMg	Beryllium Magnesium	¹Σ	C_∞v
180	LiAl	Lithium Aluminum
181	NaAl	Sodium aluminum	¹Σ	C_∞v
182	B₂⁺	Boron diatomic cation	²Π	D_∞h
183	BAl	Boron Aluminum	³Σ	C_∞v
184	BGa	Boron Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	³Σ	C_∞v
186	AlGa	Aluminum Gallium	¹Σ	C_∞v
187	Ga₂	Gallium diatomic	³P_iu
188	HBBH	Diborane(2)	³Σ_G	D_∞h
189	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
190	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
191	B₂H₆	Diborane	¹A_g	D_2h
192	B₂H₆⁺	Diborane cation
193	Ga₂H₆	digallane	¹A_G	D_2h
194	AlC	Aluminum carbide	⁴Σ	C_∞v
195	BSi	Boron silicide	⁴Σ	C_∞v
196	BSi	Boron silicide	²Σ	C_∞v
197	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
198	GeC	Germanium monocarbide	¹Σ	C_∞v
199	SiGe	Silicon Germanium
200	C₂H	Ethynyl radical	²Σ	C_∞v
201	C₂H^-	Ethynyl anion	¹Σ	C_∞v
202	C₂H₂	Acetylene	¹Σ_g	D_∞h
203	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
204	C₂H₂⁺	acetylene cation
205	H₂CC^-	vinylidene anion
206	HCCH^-	acetylene anion
207	HCCH^-	acetylene anion
208	Si₂H₂	disilyne
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	Si₂H₂	disilyne
212	CH₃Li	methyl lithium	¹A₁	C_3v
213	CH₂BH	methyleneborane	¹A₁	C_2v
214	C₂H₃	vinyl	²A^'	C_s
215	C₂H₃^-	vinyl anion	¹A^'	C_s
216	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
217	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
218	C₂H₄	Ethylene	¹A_g	D_2h
219	C₂H₄⁺	Ethylene cation	²B₃	D₂
220	Si₂H₄	Disilene
221	Si₂H₄	Disilene
222	Si₂H₄	Disilene
223	CH₃BH₂	methylborane	¹A^'	C_s
224	C₂H₅	Ethyl radical	²A^'	C_s
225	C₂H₆	Ethane	¹A_1g	D_3d
226	Si₂H₆	disilane	¹E_u	D_3d
227	LiN	Lithium Nitride	³Σ	C_∞v
228	LiP	Lithium monophosphide
229	LiP	Lithium monophosphide
230	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
231	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
232	MgN	Magnesium Nitride
233	MgN	Magnesium Nitride
234	BP	Boron monophosphide	³Π	C_∞v
235	BP	Boron monophosphide	¹Σ	C_∞v
236	GaP	Gallium monophosphide	³Σ	C_∞v
237	GaP	Gallium monophosphide	¹Σ	C_∞v
238	GaAs	Gallium arsenide	³Π
239	GaAs	Gallium arsenide	¹Σ
240	CN	Cyano radical	²Σ	C_∞v
241	CN^-	cyanide anion	¹Σ	C_∞v
242	SiP	Silicon monophosphide	²Π	C_∞v
243	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
244	N₂	Nitrogen diatomic
245	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
246	PN	Phosphorus mononitride	¹Σ	C_∞v
247	HCN	Hydrogen cyanide	¹Σ	C_∞v
248	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
249	HNC⁺	hydrogen isocyanide cation
250	HCP⁺	Phosphaethyne cation
251	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
252	LiNH₂	lithium amide
253	HBNH	Boranimine	¹Σ	C_∞v
254	H₂NN	Isodiazene
255	N₂H₂	(E)-diazene	¹A_g	C_2h
256	N₂H₂	(Z)-Diazene	¹A₁	C_2v
257	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
258	CH₂NH	Methanimine	¹A^'	C_s
259	CH₂NH⁺	Methanimine cation
260	CHNH₂	aminomethylene
261	CHNH₂⁺	Aminocarbene cation
262	BH₂NH₂	Boranamine
263	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
264	N₂H₄	Hydrazine	¹A	C₂
265	N₂H₄⁺	hydrazine cation	²A_G	C_2h
266	CH₃NH₂	methyl amine	¹A^'	C_s
267	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
268	SiH₃NH₂	Silane, amino
269	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
270	BH₃PH₃	borane phosphine
271	BH₃NH₃	borane ammonia	¹A₁	C_3v
272	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
273	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
274	N₂H₇⁺	ammonia ammonium dimer
275	LiO	lithium oxide	²Σ	C_∞v
276	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
277	NaO	sodium monoxide	²Σ	C_∞v
278	NaS	Sodium sulfide	²Π	C_∞v
279	LiSe	Lithium monoselenide
280	BO	boron monoxide	²Σ	C_∞v
281	GaO	Gallium monoxide	²Σ	C_∞v
282	GaS	Gallium monosulfide
283	CO	Carbon monoxide	¹Σ	C_∞v
284	CO^-	carbon monoxide anion	²Π	C_∞v
285	CO⁺	carbon monoxide cation	²Σ	C_∞v
286	SiO	Silicon monoxide	¹Σ	C_∞v
287	SiS	silicon monosulfide	¹Σ	C_∞v
288	TiO	Titanium monoxide	³Δ	C_∞v
289	CSe	Carbon monoselenide	¹Σ	C_∞v
290	GeO	Germanium monoxide	¹Σ	C_∞v
291	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
292	GeS	Germanium monosulfide	¹Σ	C_∞v
293	SiSe	Silicon Monoselenide
294	SiSe⁺	Silicon Monoselenide cation
295	GeSe	Germanium monoselenide
296	NO	Nitric oxide	²Π	C_∞v
297	NO^-	nitric oxide anion	³Σ	C_∞v
298	NO⁺	nitric oxide cation	¹Σ	C_∞v
299	NS	Mononitrogen monosulfide	²Π	C_∞v
300	PO	Phosphorus monoxide	²Π	C_∞v
301	PS	phosphorus sulfide	²Σ	C_∞v
302	NSe	Nitrogen monoselenide	²Π	C_∞v
303	AsS	Arsenic monosulfide	²Π	C_∞v
304	PSe	Phosphorus monoselenide	²Π	C_∞v
305	AsSe	Arsenic monoselenide	²Π	C_∞v
306	O₂	Oxygen diatomic	³Σ_g	D_∞h
307	O₂^-	oxygen diatomic anion	²Π	D_∞h
308	O₂^--	dioxygen dianion
309	SO	Sulfur monoxide	³Σ	C_∞v
310	SO	Sulfur monoxide	¹Σ	C_∞v
311	SO⁺	sulfur monoxide cation	²Π	C_∞v
312	S₂	Sulfur diatomic	³Σ_g	D_∞h
313	SeO	Selenium monoxide	³Σ	C_∞v
314	Se₂	Selenium diatomic	³Σ_g	D_∞h
315	LiOH	lithium hydroxide	¹Σ	C_∞v
316	BeOH	beryllium monohydroxide	²A^'	C_s
317	BeOH	beryllium monohydroxide	²Σ	C_∞v
318	HBO	Boron hydride oxide	¹Σ	C_∞v
319	HBS	hydrogen boron sulfide	¹Σ	C_∞v
320	COH	Hydroxymethylidyne
321	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
322	HCO	Formyl radical	²A^'	C_s
323	HCO^-	formyl anion	¹A^'	C_s
324	HCO⁺	Formyl cation	¹Σ	C_∞v
325	HNO	Nitrosyl hydride	¹A^'	C_s
326	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
327	NOH	Hydroxyimidogen	³A^"	C_s
328	NOH⁺	O-protonated nitric oxide	²A^'	C_s
329	HO₂	Hydroperoxy radical	²A^"	C_s
330	HO₂⁺	Hydroperoxy cation	³A^"	C_s
331	HSO⁺	Sulfur Monoxide, S-protonated
332	SOH	Sulfur Hydroxide
333	SOH⁺	Sulfur Monoxide, protonated
334	H₂CO	Formaldehyde	¹A₁	C_2v
335	H₂CO^-	formaldehyde anion	²A^'	C_s
336	H₂CO^-	formaldehyde anion
337	H₂CO⁺	formaldehyde cation	²B₂	C_2v
338	H₂CS	Thioformaldehyde	¹A₁	C_2v
339	H₂CS^-	thioformaldehyde anion
340	H₂CS^-	thioformaldehyde anion
341	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
342	H₂CSe	Selenoformaldehyde
343	H₂NO	nitroxide	²B₁	C_2v
344	H₂NO	nitroxide	²A^'	C_s
345	H₂O₂	Hydrogen peroxide	¹A	C₂
346	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
347	H₂OO	water oxide
348	HOSH	hydrogen thioperoxide
349	H₂S₂	Disulfane	¹A	C₂
350	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
351	H₂Se₂	hydrogen diselenide
352	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
353	CH₃O^-	methoxy anion	¹A₁	C_3v
354	CH₃O⁺	Methoxy cation	³A₁	C_3v
355	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
356	NH₂OH	hydroxylamine	¹A^'	C_s
357	NH₂OH⁺	Hydroxylamine cation
358	NH₂SH	Thiohydroxylamine
359	NH₂SH	Thiohydroxylamine
360	NH₃S	sulfidoazane
361	CH₃OH	Methyl alcohol	¹A^'	C_s
362	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
363	CH₃SH	Methanethiol	¹A^'	C_s
364	CH₃SH⁺	Methanethiol cation	²A^"	C_s
365	SiH₃OH	silanol
366	NH₂OH₂⁺	protonated hydroxylamine
367	NH₃OH⁺	N-protonated hydroxylamine
368	H₂OH₂O	water dimer	¹A^'	C_s
369	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
370	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
371	LiF	lithium fluoride	¹Σ	C_∞v
372	LiCl	lithium chloride	¹Σ	C_∞v
373	NaF	sodium fluoride	¹Σ	C_∞v
374	NaF⁺	sodium fluoride cation	²Σ	C_∞v
375	LiBr	Lithium Bromide	¹Σ	C_∞v
376	LiF⁺	lithium fluoride cation	²Π	C_∞v
377	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
378	TiCl	Titanium Monochloride	⁴Σ	C_∞v
379	ZnF	Zinc monofluoride	²Σ	C_∞v
380	BF	Boron monofluoride	¹Σ	C_∞v
381	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
382	GaF	Gallium monofluoride	¹Σ	C_∞v
383	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
384	AlBr	Aluminum monobromide
385	GaCl	Gallium monochloride	¹Σ_G	C_∞v
386	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
387	GaBr	Gallium monobromide
388	CF	Fluoromethylidyne	²Π	C_∞v
389	SiF	silicon monofluoride	²Π	C_∞v
390	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
391	SiCl	Clorosilylidyne	²Π	C_∞v
392	CBr	Carbon monobromide	²Π	C_∞v
393	GeF	Germanium monofluoride	²Π	C_∞v
394	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
395	GeCl	Germanium monochloride	²Π	C_∞v
396	GeCl⁺	Germanium monochloride cation
397	SiBr	Silicon monobromide	²Π	C_∞v
398	SiBr⁺	Silicon monobromide cation
399	NCl	nitrogen monochloride	³Σ	C_∞v
400	AsCl	Arsenic monochloride	³Σ	C_∞v
401	PBr	Phosphorus monobromide
402	FO	Oxygen monofluoride	²Π	C_∞v
403	ClO	Monochlorine monoxide	²Π	C_∞v
404	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
405	SF	Monosulfur monofluoride	²Π	C_∞v
406	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
407	SCl	sulfur monochloride	²Π	C_∞v
408	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
409	BrO	Bromine monoxide	²Π	C_∞v
410	BrO⁺	Bromine monoxide cation
411	SBr	Sulfur monobromide radical
412	SBr⁺	Sulfur monobromide cation
413	SeCl	Selenium monochloride	²Π	C_∞v
414	SeBr	Selenium monobromide
415	BrCl	Bromine monochloride	¹Σ	C_∞v
416	F₂	Fluorine diatomic	¹Σ_g	D_∞h
417	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
418	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
419	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
420	ClF⁺	clorine monofluoride cation	²Π	C_∞v
421	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
422	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
423	BrF	Bromine monofluoride	¹Σ	C_∞v
424	Br₂	Bromine diatomic	¹Σ_g	D_∞h
425	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
426	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
427	HCF	Fluoromethylene	¹A^'	C_s
428	HCF	Fluoromethylene	³A^"	C_s
429	HSiF	fluorosilylene
430	HSiCl	Chlorosilylene
431	HSiBr	monobromosilylene
432	HOF	Hypofluorous acid	¹A^'	C_s
433	HOCl	hypochlorous acid	¹A^'	C_s
434	HOCl⁺	hypochlorous acid cation
435	F₂H⁺	Fluorine, protonated	¹A^'	C_s
436	ClFH⁺	Chlorine fluoride, F-protonated
437	FClH⁺	Chlorine fluoride, Cl-protonated
438	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
439	CH₂Br	bromomethyl radical
440	CH₂F	fluoromethyl radical	²A	C_s
441	CH₂F⁺	fluoromethyl cation
442	CH₂Cl⁺	chloromethyl cation
443	CH₂Cl	chloromethyl radical	²A^'	C_s
444	CH₂Cl	chloromethyl radical	²B₁	C_2v
445	NH₂Cl	chloramine	¹A^'	C_s
446	CH₃F⁺	methyl fluoride cation
447	CH₃F	Methyl fluoride	¹A₁	C_3v
448	CH₃Cl	Methyl chloride	¹A₁	C_3v
449	CH₃Cl⁺	Methyl chloride cation
450	SiH₃F	monofluorosilane	¹A₁	C_3v
451	SiH₃Cl	chlorosilane	¹A₁	C₁
452	CH₃Br	methyl bromide	¹A₁	C_3v
453	GeH₃F	monofluorogermane
454	GeH₃Cl	monochlorogermane
455	SiH₃Br	bromosilane	¹A₁	C_3v
456	NH₃Cl⁺	protonated monochloroammonia
457	CH₃ClH⁺	methyl chloride, protonated
458	NH₄Cl	Ammonium chloride
459	LiNe⁺	Lithium Neon cation
460	Ar₂	Argon diatomic	¹S_g	D_∞h
461	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
462	C₃	carbon trimer	¹Σ_g	D_∞h
463	C₃	carbon trimer	¹A₁	C_2v
464	SiC₂	Silicon dicarbide
465	C₃H₃	cyclopropenyl radical	²A^'	C_s
466	C₃H₄	cyclopropene	¹A₁	C_2v
467	CH₂CCH₂	allene	¹A₁	D_2d
468	CH₃CCH	propyne	¹A^'	C_3v
469	C₃H₅	Allyl radical	²A₂	C_2v
470	C₃H₆	Cyclopropane	¹A₁^'	D_3h
471	CH₂CHCH₃	Propene	¹A^'	C_s
472	C₃H₇	n-Propyl radical	²A^"	C₁
473	C₃H₇⁺	cyclopropane, protonated
474	CH₃CHCH₃	Isopropyl radical	²A	C₂
475	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
476	C₃H₈	Propane	¹A₁	C_2v
477	Si₃H₈	trisilane
478	LiCN	lithium cyanide	¹Σ	C*V LiCN
479	LiCN	lithium cyanide	¹A^'	C_s
480	LiCN	lithium cyanide	¹Σ	C*V LiNC
481	NaCN	Sodium Cyanide	¹Σ	C_∞v
482	NaCN	Sodium Cyanide	¹A	C_s
483	NaCN	Sodium Cyanide	¹Σ	C_∞v
484	ZnCN	Zinc monocyanide	²Σ	C_∞v
485	ZnNC	Zinc isocyanide	²Σ	C_∞v
486	AlCN	Aluminum monocyanide
487	AlNC	Aluminum isocyanide
488	CNN	Diazocarbene
489	N₃	azide radical	²Π_g	D_∞h
490	N₃⁺	azide cation	³Σ_g	D_∞h
491	N₃⁺	azide cation	³Σ	C_∞v
492	HCCN	cyanomethylene
493	HN₃	hydrogen azide	¹A^'	C_s
494	HN₃⁺	Hydrazoic acid cation
495	HNCNH	diiminomethane	¹A	C₂
496	HNNNH⁺	1,2-Triazadienium
497	NH₂NN⁺	hydrazoic acid, protonated
498	CH₃CN	Acetonitrile	¹A₁	C_3v
499	CH₃CN^-	acetonitrile anion	²E	C_3v
500	CH₃CN^-	acetonitrile anion	²A^'	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

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

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

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

100

NH₃^-

Ammonia anion

²A₁

C_3v

101

NH₃⁺

ammonia cation

²A₂^"

D_3h

102

PH₃

Phosphine

¹A₁

C_3v

103

PH₃⁺

Phosphine cation

²A₁

C_3v

104

AsH₃

Arsine

¹A₁

C_3v

105

AsH₃⁺

Arsine cation

²A₁

C_3v

106

AsH₄⁺

Arsonium

107

NH₄

Ammonium radical

108

NH₄⁺

ammonium cation

¹A₁

T_d

109

PH₄

Phosphoranyl radical

110

PH₄⁺

phosphonium cation

111

Oxygen atom

³S

K_h

112

O⁺

Oxygen atom cation

⁴S

K_h

113

Sulfur atom

³P

K_h

114

Sulfur atom

115

S^-

Sulfur atom anion

²P

K_h

116

S⁺

Sulfur atom cation

⁴S

K_h

117

Selenium atom

³P

K_h

118

Se^-

Selenium atom anion

²P

K_h

119

Se⁺

Selenium atom cation

⁴S

K_h

120

Hydroxyl radical

²Π

C_∞v

121

OH^-

hydroxide anion

¹Σ

C_∞v

122

OH⁺

hydoxyl cation

³Σ

C_∞v

123

Mercapto radical

²Π

C_∞v

124

HS^-

mercapto anion

¹Σ

C_∞v

125

HS⁺

sulfur monohydride cation

³Σ

C_∞v

126

CrH

Chromium hydride

⁶Σ

C_∞v

127

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

128

HSe

Selenium monohydride

²Π

C_∞v

129

HSe^-

selenium monohydride anion

¹Σ

C_∞v

130

HSe⁺

selenium monohydride cation

³Σ

C_∞v

131

H₂O

Water

¹A₁

C_2v

132

H₂O^-

water anion

²A₁

C_2v

133

H₂O^-

water anion

²A^'

C_s

134

H₂O⁺

water cation

²B₁

C_2v

135

HDO

Water-d1

¹A₁

C_2v

136

H₂S

Hydrogen sulfide

¹A₁

C_2v

137

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

138

H₂Se

Hydrogen selenide

¹A₁

C_2v

139

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

140

H₃O⁺

hydronium cation

¹A₁

C_3v

141

H₃S⁺

Sulfonium cation

¹A₁

C_3v

142

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

143

Fluorine atom

²P

K_h

144

F^-

Fluorine atom anion

¹S

K_h

145

F⁺

Fluorine atom cation

³S

K_h

146

F⁺

Fluorine atom cation

¹D

K_h

147

Chlorine atom

²P

K_h

148

Cl^-

Chlorine atom anion

¹S

K_h

149

Cl⁺

Chlorine atom cation

³P

K_h

150

Cl⁺

Chlorine atom cation

¹D

K_h

151

Bromine atom

²P

K_h

152

Br^-

Bromine atom anion

¹S

K_h

153

Br⁺

Bromine atom cation

³P

K_h

154

Hydrogen fluoride

¹Σ

C_∞v

155

HF^-

hydrogen fluoride anion

²Σ

C_∞v

156

HF⁺

hydrogen fluoride cation

²Π

C_∞v

157

HCl

Hydrogen chloride

¹Σ

C_∞v

158

HCl^-

hydrogen chloride anion

²Σ

C_∞v

159

HCl⁺

hydrogen chloride cation

²Π

C_∞v

160

HBr

hydrogen bromide

¹Σ

C_∞v

161

HBr^-

hydrogen bromide anion

²Σ

C_∞v

162

HBr⁺

hydrogen bromide cation

²Π

C_∞v

163

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

164

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

165

Neon atom

¹S

K_h

166

Neon atom

167

Ne⁺

Neon atom cation

²P

K_h

168

Argon atom

¹S

K_h

169

Krypton atom

¹S

K_h

170

Kr⁺

Krypton cation

²P

K_h

171

HeLi⁺

Helium Lithium cation

172

ArH⁺

Argon hydride cation

¹Σ

C_∞v

173

KrH⁺

Protonated Krypton

¹Σ

C_∞v

174

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

175

NaLi

lithium sodium

¹Σ

C_∞v

176

Na₂

Sodium diatomic

¹Σ_g

D_∞h

177

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

178

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

179

BeMg

Beryllium Magnesium

¹Σ

C_∞v

180

LiAl

Lithium Aluminum

181

NaAl

Sodium aluminum

¹Σ

C_∞v

182

B₂⁺

Boron diatomic cation

²Π

D_∞h

183

BAl

Boron Aluminum

³Σ

C_∞v

184

BGa

Boron Gallium

³Σ

C_∞v

185

AlGa

Aluminum Gallium

³Σ

C_∞v

186

AlGa

Aluminum Gallium

¹Σ

C_∞v

187

Ga₂

Gallium diatomic

³P_iu

188

HBBH

Diborane(2)

³Σ_G

D_∞h

189

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

190

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

191

B₂H₆

Diborane

¹A_g

D_2h

192

B₂H₆⁺

Diborane cation

193

Ga₂H₆

digallane

¹A_G

D_2h

194

AlC

Aluminum carbide

⁴Σ

C_∞v

195

BSi

Boron silicide

⁴Σ

C_∞v

196

BSi

Boron silicide

²Σ

C_∞v

197

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

198

GeC

Germanium monocarbide

¹Σ

C_∞v

199

SiGe

Silicon Germanium

200

C₂H

Ethynyl radical

²Σ

C_∞v

201

C₂H^-

Ethynyl anion

¹Σ

C_∞v

202

C₂H₂

Acetylene

¹Σ_g

D_∞h

203

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

204

C₂H₂⁺

acetylene cation

205

H₂CC^-

vinylidene anion

206

HCCH^-

acetylene anion

207

HCCH^-

acetylene anion

208

Si₂H₂

disilyne

209

Si₂H₂

disilyne

210

Si₂H₂

disilyne

211

Si₂H₂

disilyne

212

CH₃Li

methyl lithium

¹A₁

C_3v

213

CH₂BH

methyleneborane

¹A₁

C_2v

214

C₂H₃

vinyl

²A^'

C_s

215

C₂H₃^-

vinyl anion

¹A^'

C_s

216

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

217

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

218

C₂H₄

Ethylene

¹A_g

D_2h

219

C₂H₄⁺

Ethylene cation

²B₃

D₂

220

Si₂H₄

Disilene

221

Si₂H₄

Disilene

222

Si₂H₄

Disilene

223

CH₃BH₂

methylborane

¹A^'

C_s

224

C₂H₅

Ethyl radical

²A^'

C_s

225

C₂H₆

Ethane

¹A_1g

D_3d

226

Si₂H₆

disilane

¹E_u

D_3d

227

LiN

Lithium Nitride

³Σ

C_∞v

228

LiP

Lithium monophosphide

229

LiP

Lithium monophosphide

230

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

231

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

232

MgN

Magnesium Nitride

233

MgN

Magnesium Nitride

234

Boron monophosphide

³Π

C_∞v

235

Boron monophosphide

¹Σ

C_∞v

236

GaP

Gallium monophosphide

³Σ

C_∞v

237

GaP

Gallium monophosphide

¹Σ

C_∞v

238

GaAs

Gallium arsenide

³Π

239

GaAs

Gallium arsenide

¹Σ

240

Cyano radical

²Σ

C_∞v

241

CN^-

cyanide anion

¹Σ

C_∞v

242

SiP

Silicon monophosphide

²Π

C_∞v

243

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

244

N₂

Nitrogen diatomic

245

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

246

Phosphorus mononitride

¹Σ

C_∞v

247

HCN

Hydrogen cyanide

¹Σ

C_∞v

248

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

249

HNC⁺

hydrogen isocyanide cation

250

HCP⁺

Phosphaethyne cation

251

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

252

LiNH₂

lithium amide

253

HBNH

Boranimine

¹Σ

C_∞v

254

H₂NN

Isodiazene

255

N₂H₂

(E)-diazene

¹A_g

C_2h

256

N₂H₂

(Z)-Diazene

¹A₁

C_2v

257

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

258

CH₂NH

Methanimine

¹A^'

C_s

259

CH₂NH⁺

Methanimine cation

260

CHNH₂

aminomethylene

261

CHNH₂⁺

Aminocarbene cation

262

BH₂NH₂

Boranamine

263

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

264

N₂H₄

Hydrazine

¹A

C₂

265

N₂H₄⁺

hydrazine cation

²A_G

C_2h

266

CH₃NH₂

methyl amine

¹A^'

C_s

267

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

268

SiH₃NH₂

Silane, amino

269

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

270

BH₃PH₃

borane phosphine

271

BH₃NH₃

borane ammonia

¹A₁

C_3v

272

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

273

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

274

N₂H₇⁺

ammonia ammonium dimer

275

LiO

lithium oxide

²Σ

C_∞v

276

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

277

NaO

sodium monoxide

²Σ

C_∞v

278

NaS

Sodium sulfide

²Π

C_∞v

279

LiSe

Lithium monoselenide

280

boron monoxide

²Σ

C_∞v

281

GaO

Gallium monoxide

²Σ

C_∞v

282

GaS

Gallium monosulfide

283

Carbon monoxide

¹Σ

C_∞v

284

CO^-

carbon monoxide anion

²Π

C_∞v

285

CO⁺

carbon monoxide cation

²Σ

C_∞v

286

SiO

Silicon monoxide

¹Σ

C_∞v

287

SiS

silicon monosulfide

¹Σ

C_∞v

288

TiO

Titanium monoxide

³Δ

C_∞v

289

CSe

Carbon monoselenide

¹Σ

C_∞v

290

GeO

Germanium monoxide

¹Σ

C_∞v

291

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

292

GeS

Germanium monosulfide

¹Σ

C_∞v

293

SiSe

Silicon Monoselenide

294

SiSe⁺

Silicon Monoselenide cation

295

GeSe

Germanium monoselenide

296

Nitric oxide

²Π

C_∞v

297

NO^-

nitric oxide anion

³Σ

C_∞v

298

NO⁺

nitric oxide cation

¹Σ

C_∞v

299

Mononitrogen monosulfide

²Π

C_∞v

300

Phosphorus monoxide

²Π

C_∞v

301

phosphorus sulfide

²Σ

C_∞v

302

NSe

Nitrogen monoselenide

²Π

C_∞v

303

AsS

Arsenic monosulfide

²Π

C_∞v

304

PSe

Phosphorus monoselenide

²Π

C_∞v

305

AsSe

Arsenic monoselenide

²Π

C_∞v

306

O₂

Oxygen diatomic

³Σ_g

D_∞h

307

O₂^-

oxygen diatomic anion

²Π

D_∞h

308

O₂^--

dioxygen dianion

309

Sulfur monoxide

³Σ

C_∞v

310

Sulfur monoxide

¹Σ

C_∞v

311

SO⁺

sulfur monoxide cation

²Π

C_∞v

312

S₂

Sulfur diatomic

³Σ_g

D_∞h

313

SeO

Selenium monoxide

³Σ

C_∞v

314

Se₂

Selenium diatomic

³Σ_g

D_∞h

315

LiOH

lithium hydroxide

¹Σ

C_∞v

316

BeOH

beryllium monohydroxide

²A^'

C_s

317

BeOH

beryllium monohydroxide

²Σ

C_∞v

318

HBO

Boron hydride oxide

¹Σ

C_∞v

319

HBS

hydrogen boron sulfide

¹Σ

C_∞v

320

COH

Hydroxymethylidyne

321

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

322

HCO

Formyl radical

²A^'

C_s

323

HCO^-

formyl anion

¹A^'

C_s

324

HCO⁺

Formyl cation

¹Σ

C_∞v

325

HNO

Nitrosyl hydride

¹A^'

C_s

326

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

327

NOH

Hydroxyimidogen

³A^"

C_s

328

NOH⁺

O-protonated nitric oxide

²A^'

C_s

329

HO₂

Hydroperoxy radical

²A^"

C_s

330

HO₂⁺

Hydroperoxy cation

³A^"

C_s

331

HSO⁺

Sulfur Monoxide, S-protonated

332

SOH

Sulfur Hydroxide

333

SOH⁺

Sulfur Monoxide, protonated

334

H₂CO

Formaldehyde

¹A₁

C_2v

335

H₂CO^-

formaldehyde anion

²A^'

C_s

336

H₂CO^-

formaldehyde anion

337

H₂CO⁺

formaldehyde cation

²B₂

C_2v

338

H₂CS

Thioformaldehyde

¹A₁

C_2v

339

H₂CS^-

thioformaldehyde anion

340

H₂CS^-

thioformaldehyde anion

341

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

342

H₂CSe

Selenoformaldehyde

343

H₂NO

nitroxide

²B₁

C_2v

344

H₂NO

nitroxide

²A^'

C_s

345

H₂O₂

Hydrogen peroxide

¹A

C₂

346

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

347

H₂OO

water oxide

348

HOSH

hydrogen thioperoxide

349

H₂S₂

Disulfane

¹A

C₂

350

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

351

H₂Se₂

hydrogen diselenide

352

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

353

CH₃O^-

methoxy anion

¹A₁

C_3v

354

CH₃O⁺

Methoxy cation

³A₁

C_3v

355

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

356

NH₂OH

hydroxylamine

¹A^'

C_s

357

NH₂OH⁺

Hydroxylamine cation

358

NH₂SH

Thiohydroxylamine

359

NH₂SH

Thiohydroxylamine

360

NH₃S

sulfidoazane

361

CH₃OH

Methyl alcohol

¹A^'

C_s

362

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

363

CH₃SH

Methanethiol

¹A^'

C_s

364

CH₃SH⁺

Methanethiol cation

²A^"

C_s

365

SiH₃OH

silanol

366

NH₂OH₂⁺

protonated hydroxylamine

367

NH₃OH⁺

N-protonated hydroxylamine

368

H₂OH₂O

water dimer

¹A^'

C_s

369

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

370

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

371

LiF

lithium fluoride

¹Σ

C_∞v

372

LiCl

lithium chloride

¹Σ

C_∞v

373

NaF

sodium fluoride

¹Σ

C_∞v

374

NaF⁺

sodium fluoride cation

²Σ

C_∞v

375

LiBr

Lithium Bromide

¹Σ

C_∞v

376

LiF⁺

lithium fluoride cation

²Π

C_∞v

377

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

378

TiCl

Titanium Monochloride

⁴Σ

C_∞v

379

ZnF

Zinc monofluoride

²Σ

C_∞v

380

Boron monofluoride

¹Σ

C_∞v

381

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

382

GaF

Gallium monofluoride

¹Σ

C_∞v

383

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

384

AlBr

Aluminum monobromide

385

GaCl

Gallium monochloride

¹Σ_G

C_∞v

386

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

387

GaBr

Gallium monobromide

388

Fluoromethylidyne

²Π

C_∞v

389

SiF

silicon monofluoride

²Π

C_∞v

390

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

391

SiCl

Clorosilylidyne

²Π

C_∞v

392

CBr

Carbon monobromide

²Π

C_∞v

393

GeF

Germanium monofluoride

²Π

C_∞v

394

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

395

GeCl

Germanium monochloride

²Π

C_∞v

396

GeCl⁺

Germanium monochloride cation

397

SiBr

Silicon monobromide

²Π

C_∞v

398

SiBr⁺

Silicon monobromide cation

399

NCl

nitrogen monochloride

³Σ

C_∞v

400

AsCl

Arsenic monochloride

³Σ

C_∞v

401

PBr

Phosphorus monobromide

402

Oxygen monofluoride

²Π

C_∞v

403

ClO

Monochlorine monoxide

²Π

C_∞v

404

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

405

Monosulfur monofluoride

²Π

C_∞v

406

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

407

SCl

sulfur monochloride

²Π

C_∞v

408

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

409

BrO

Bromine monoxide

²Π

C_∞v

410

BrO⁺

Bromine monoxide cation

411

SBr

Sulfur monobromide radical

412

SBr⁺

Sulfur monobromide cation

413

SeCl

Selenium monochloride

²Π

C_∞v

414

SeBr

Selenium monobromide

415

BrCl

Bromine monochloride

¹Σ

C_∞v

416

F₂

Fluorine diatomic

¹Σ_g

D_∞h

417

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

418

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

419

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

420

ClF⁺

clorine monofluoride cation

²Π

C_∞v

421

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

422

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

423

BrF

Bromine monofluoride

¹Σ

C_∞v

424

Br₂

Bromine diatomic

¹Σ_g

D_∞h

425

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

426

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

427

HCF

Fluoromethylene

¹A^'

C_s

428

HCF

Fluoromethylene

³A^"

C_s

429

HSiF

fluorosilylene

430

HSiCl

Chlorosilylene

431

HSiBr

monobromosilylene

432

HOF

Hypofluorous acid

¹A^'

C_s

433

HOCl

hypochlorous acid

¹A^'

C_s

434

HOCl⁺

hypochlorous acid cation

435

F₂H⁺

Fluorine, protonated

¹A^'

C_s

436

ClFH⁺

Chlorine fluoride, F-protonated

437

FClH⁺

Chlorine fluoride, Cl-protonated

438

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

439

CH₂Br

bromomethyl radical

440

CH₂F

fluoromethyl radical

²A

C_s

441

CH₂F⁺

fluoromethyl cation

442

CH₂Cl⁺

chloromethyl cation

443

CH₂Cl

chloromethyl radical

²A^'

C_s

444

CH₂Cl

chloromethyl radical

²B₁

C_2v

445

NH₂Cl

chloramine

¹A^'

C_s

446

CH₃F⁺

methyl fluoride cation

447

CH₃F

Methyl fluoride

¹A₁

C_3v

448

CH₃Cl

Methyl chloride

¹A₁

C_3v

449

CH₃Cl⁺

Methyl chloride cation

450

SiH₃F

monofluorosilane

¹A₁

C_3v

451

SiH₃Cl

chlorosilane

¹A₁

C₁

452

CH₃Br

methyl bromide

¹A₁

C_3v

453

GeH₃F

monofluorogermane

454

GeH₃Cl

monochlorogermane

455

SiH₃Br

bromosilane

¹A₁

C_3v

456

NH₃Cl⁺

protonated monochloroammonia

457

CH₃ClH⁺

methyl chloride, protonated

458

NH₄Cl

Ammonium chloride

459

LiNe⁺

Lithium Neon cation

460

Ar₂

Argon diatomic

¹S_g

D_∞h

461

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

462

C₃

carbon trimer

¹Σ_g

D_∞h

463

C₃

carbon trimer

¹A₁

C_2v

464

SiC₂

Silicon dicarbide

465

C₃H₃

cyclopropenyl radical

²A^'

C_s

466

C₃H₄

cyclopropene

¹A₁

C_2v

467

CH₂CCH₂

allene

¹A₁

D_2d

468

CH₃CCH

propyne

¹A^'

C_3v

469

C₃H₅

Allyl radical

²A₂

C_2v

470

C₃H₆

Cyclopropane

¹A₁^'

D_3h

471

CH₂CHCH₃

Propene

¹A^'

C_s

472

C₃H₇

n-Propyl radical

²A^"

C₁

473

C₃H₇⁺

cyclopropane, protonated

474

CH₃CHCH₃

Isopropyl radical

²A

C₂

475

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

476

C₃H₈

Propane

¹A₁

C_2v

477

Si₃H₈

trisilane

478

LiCN

lithium cyanide

¹Σ

C*V LiCN

479

LiCN

lithium cyanide

¹A^'

C_s

480

LiCN

lithium cyanide

¹Σ

C*V LiNC

481

NaCN

Sodium Cyanide

¹Σ

C_∞v

482

NaCN

Sodium Cyanide

¹A

C_s

483

NaCN

Sodium Cyanide

¹Σ

C_∞v

484

ZnCN

Zinc monocyanide

²Σ

C_∞v

485

ZnNC

Zinc isocyanide

²Σ

C_∞v

486

AlCN

Aluminum monocyanide

487

AlNC

Aluminum isocyanide

488

CNN

Diazocarbene

489

N₃

azide radical

²Π_g

D_∞h

490

N₃⁺

azide cation

³Σ_g

D_∞h

491

N₃⁺

azide cation

³Σ

C_∞v

492

HCCN

cyanomethylene

493

HN₃

hydrogen azide

¹A^'

C_s

494

HN₃⁺

Hydrazoic acid cation

495

HNCNH

diiminomethane

¹A

C₂

496

HNNNH⁺

1,2-Triazadienium

497

NH₂NN⁺

hydrazoic acid, protonated

498

CH₃CN

Acetonitrile

¹A₁

C_3v

499

CH₃CN^-

acetonitrile anion

²E

C_3v

500

CH₃CN^-

acetonitrile anion

²A^'

C_s

501

CHNCH₂

2H-Azirine

502

CHNHCH

1H-Azirine

503

H₂CCNH

Ethenimine

504

H₂CNCH

methyleneaminomethylene

505

HCCNH₂

Ethynamine

506

HCNCH₂⁺

2H-Azirine cation

507

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

508

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

509

NH₂CNH⁺

cyanamide, cn protonated

510

NH₃CN⁺

cyanamide, amine protonated

511

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

512

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

513

CH₃CH₂NH₂

Ethylamine

514

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

515

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

516

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

517

Li₂O

dilithium oxide

¹Σ_g

D_∞h

518

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

519

Li₂S

dilithium sulfide

¹A₁

C_2v

520

Na₂O

disodium monoxide

¹Σ_g

Linear

521

Na₂O

disodium monoxide

¹A₁

C_2v

522

Na₂S

Sodium sulfide

523

Na₂S

Sodium sulfide

524

LiO₂

Lithium dioxide

525

NaO₂

Sodium superoxide

526

NCO

isocyanato radical

²Π

C_∞v

527

N₂O

Nitrous oxide

¹Σ

C_∞v

528

N₂O^-

Nitrous oxide anion

²A^'

C_s

529

CO₂

Carbon dioxide

¹Σ_g

D_∞h

530

OCS

Carbonyl sulfide

¹Σ

C_∞v

531

CS₂

Carbon disulfide

¹Σ_g

D_∞h

532

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

533

OCSe

Carbonyl selenide

¹Σ

C_∞v

534

SCSe

Carbon sulfide selenide

535

NO₂

Nitrogen dioxide

²A₁

C_2v

536

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

537

NSO

sulfinyl amidogen

538

SNO

Nitrogen oxide sulfide

539

O₃

Ozone

¹A₁

C_s

540

SO₂

Sulfur dioxide

¹A₁

C_2v

541

SSO

Disulfur monoxide

¹A^'

C_s

542

S₃

Sulfur trimer

¹A₁

C_2v

543

S₃

Sulfur trimer

544

S₃⁺

Sulfur trimer cation

²B₂

C_2v

545

SeO₂

Selenium dioxide

¹A₁

C_2v

546

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

547

HCCO

ketenyl radical

²Π

C_∞v

548

HCCO

ketenyl radical

²A^"

C_s

549

HCNO

fulminic acid

¹Σ

C_∞v

550

HNCS

Isothiocyanic acid

551

HSCN

thiocyanic acid

¹A^'

C_s

552

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

553

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

554

HOCO

Hydrocarboxyl radical

¹A^'

cis

555

HOCO

Hydrocarboxyl radical

¹A^'

trans

556

O₃H⁺

protonated ozone

¹A^'

C_s

557

O₃H⁺

protonated ozone

558

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

559

C₂H₂O

Oxirene

¹A₁

C_2v

560

CH₂CO

Ketene

¹A₁

C_2v

561

CH₂CS

Thioketene

562

Be(OH)₂

Beryllium hydroxide

563

NH₂NO

Nitrosamide

¹A

C₁

564

H₂COO

Dioxymethyl radical

²A^'

C_s

565

H₂COO⁺

dioxymethyl cation

²A^'

C_s

566

HCOOH

Formic acid

¹A^'

C_s

567

HCOOH

Formic acid

568

HSSSH

trisulfane

¹A^'

C_s

569

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

570

BH₃CO

Borane carbonyl

¹A₁

C_3v

571

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

572

CH₂COH⁺

ketene, protonated

573

CH₂NOH

formaldoxime

¹A^'

C_s

574

CH₃NO

nitrosomethane

¹A^'

C_s

575

CHONH₂

formamide

¹A^'

Planar

576

CNOH₃

1,2-oxaziridine

¹A

C₁

577

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

578

CHSNH₂

thioformamide

579

NHCHSH

Methanimidothioic acid

580

C₂H₄O

Ethylene oxide

¹A₁

C_2v

581

C₂H₄O⁺

ethylene oxide cation

582

CH₃CHO

Acetaldehyde

¹A^'

C_s

583

CH₃CHO⁺

acetaldehyde cation

584

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

585

C₂H₄S

Thiirane

¹A₁

C_2v

586

CH₂CHSH

Ethenethiol

587

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

588

NH₂CHOH⁺

Formamide, O-protonated

589

CH₃SSH

Hydrogen methyl disulfide

590

HSCH₂SH

Methanedithiol

591

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

592

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

593

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

594

NH₂CH₂OH

aminomethanol

595

CH₃CH₂OH

Ethanol

¹A^'

C_s

596

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

597

CH₃CH₂SH

ethanethiol

¹A^'

C_s

598

CH₃CH₂SH

ethanethiol

¹A

C₁

599

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

600

CH₃SCH₃⁺

dimethyl sulfide cation

601

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

602

CuF₂

Copper difluoride

²Π_g

D_∞h

603

CNF

iso cyanogen fluoride

¹Σ

C_∞v

604

FCN

Cyanogen fluoride

¹Σ

C_∞v

605

BrCN

Cyanogen bromide

¹Σ

C_∞v

606

FBO

Boron monofluoride monoxide

607

BeBr₂

Beryllium bromide

608

BF₂

Boron difluoride radical

²A₁

C_2v

609

FNO

Nitrosyl fluoride

¹A^'

C_s

610

ClNO

Nitrosyl chloride

¹A^'

C_s

611

FNS

Thionitrosyl fluoride

¹A^'

C_s

612

FSN

Thiazyl fluoride

¹A^'

C_s

613

OPCl

Phosphorus oxychloride

614

CF₂

Difluoromethylene

¹A₁

D_∞h

615

CFCl

chlorofluoromethylene

¹A^'

C_s

616

SiF₂

Silicon difluoride

¹A₁

C_2v

617

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

618

GeCl₂

Germanium dichloride

¹A₁

C_2v

619

CBr₂

dibromomethylene

¹A₁

C_2v

620

CBr₂

dibromomethylene

³B₁

C_2v

621

FOO⁺

Fluorine dioxide cation

622

OClO

Chlorine dioxide

²B₁

D_∞h

623

OClO^-

Chlorine dioxide anion

¹A^'

C_s

624

ClSO

Sulfur chloride oxide

²A^"

C_s

625

BrOO

Bromine dioxide

626

PF₂

Phosphorus difluoride

627

PF₂⁺

Phosphorus difluoride cation

628

FClO

chlorosyl fluoride

¹A^'

C_s

629

ClOF

Chlorine hypofluorite

¹A^'

C_s

630

SF₂

sulfur difluoride

¹A₁

C_2v

631

SeF₂

Selenium difluoride

632

SeCl₂

Selenium Dichloride

633

SBr₂

Sulfur dibromide

634

SeBr₂

Selenium dibromide

635

Br₃^-

tribromide anion

636

SFCl

Sulfur chloride fluoride

637

HCCF

Fluoroacetylene

¹Σ

C_∞v

638

HCCBr

bromoacetylene

¹Σ

C_∞v

639

HFCO⁺

formyl fluoride cation

²A^'

C_s

640

CHCl₂

dichloromethyl radical

²B₁

C_2v

641

CHCl₂

dichloromethyl radical

²A^'

C_s

642

CHF₂

difluoromethyl radical

²A

C_s

643

CHF₂⁺

difluoromethyl cation

644

CHFCl

Chlorofluoromethyl radical

645

CHFCl⁺

Chlorofluoromethyl cation

646

CHCl₂⁺

dichloromethyl cation

647

CHBr₂

dibromomethyl radical

648

NHF₂

difluoramine

649

NHCl₂

dichloroamine

650

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

651

SiH₂F₂

difluorosilane

652

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

653

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

654

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

655

CH₂Br₂

dibromomethane

¹A₁

C_2v

656

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

657

CH₃MgBr

Methyl Magnesium Bromide

658

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

659

CH₂FOH

fluoromethanol

660

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

661

CHClCH₃

1-chloroethyl radical

²A

C₁

662

C₂H₅Br

Ethyl bromide

¹A^'

C_s

663

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

664

C₄

Carbon tetramer

³Σ_g

D_∞h

665

C₄

Carbon tetramer

666

C₄H₂

Diacetylene

¹Σ_g

D_∞h

667

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

668

C₄H₄

Tetrahedrane

669

C₄H₆

1-Methylcyclopropene

¹A

C₁

670

C₄H₈

methylcyclopropane

¹A^'

C_s

671

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

672

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

673

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

674

C₂N₂

Cyanogen

¹Σ_g

D_∞h

675

As₄

Arsenic tetramer

¹A₁

T_d

676

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

677

H₂CNCN

cyanamide, methylene

678

HNCCNH

Ethenediimine

679

CH₃N₃

methyl azide

¹A^'

C_s

680

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

681

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

682

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

683

C₂H₅CN

ethyl cyanide

¹A^'

C_s

684

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

685

H₂NCHCHNH₂

diaminoethylene

686

CH₇N₃

triaminomethane

687

C₄H₈

cyclobutane

¹A₁

D_2d

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

H₂SO₃

Sulfurous acid

¹A^'

C_s

710

C₂H₃NO

Nitrosoethylene

711

CH₃NCO

methylisocyante

712

HOCH₂CN

cyanomethanol

713

CH₃NO₂

Methane, nitro-

¹A^'

C_s

714

H₃AlO₃

Aluminum hydroxide

715

CH₂CHCHO

Acrolein

¹A^'

C_s

716

CH₂CHCHO

Acrolein

717

NH₂CONH₂

Urea

¹A₁

C_2v

718

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

719

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

720

CH₃COCH₂

Acetonyl radical

²A^"

C_s

721

CH₂C(OH)NH₂

1-amino vinyl alchohol

722

CH₃C(OH)=NH

Ethaninidic acid

723

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

724

HCONHCH₃

N-methylformamide

¹A^'

CS cis

725

HCONHCH₃

N-methylformamide

¹A^'

CS trans

726

CH₃CSNH₂

Ethanethioamide

727

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

728

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

729

C₃H₅OH

Cyclopropanol

¹A

C₁

730

C₃H₆O

Acetone enol

¹A^'

C_s

731

C₃H₆O

Oxetane

¹A₁

C_2v

732

C₃H₆O

Oxetane

¹A^'

C_s

733

CH₃CH₂CHO

Propanal

¹A^'

C_s

734

CH₃COCH₃

Acetone

¹A₁

C_2v

735

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

736

C₃H₇OH

1-Propanol

737

Li₂F₂

Lithium fluoride dimer

738

FNO₂

Nitryl fluoride

¹A₁

C_2v

739

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

740

ClONO

chlorine nitrite

¹A^'

CS cis

741

CF₂O

Carbonic difluoride

¹A₁

C_2v

742

CF₂O⁺

Carbonic difluoride cation

743

BF₃

Borane, trifluoro-

¹A^'

D_3h

744

BF₃⁺

boron trifluoride cation

745

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

746

BClF₂

Chlorodifluoroborane

747

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

748

BCl₃⁺

Boron Trichloride cation

749

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

750

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

751

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

752

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

753

CF₂Cl

difluorochloromethyl radical

754

SiF₃

Silicon trifluoride radical

²A₁

C_3v

755

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

756

CFCl₂

dichlorofluoromethyl radical

757

CBr₃

tribromomethyl radical

758

ClO₂F

Chloryl fluoride

¹A^'

C_s

759

ClOOCl

Dichlorine dioxide

¹A

C₂

760

SSCl₂

Thiothionyl chloride

761

NF₃

Nitrogen trifluoride

¹A₁

C_3v

762

NCl₃

nitrogen trichloride

¹A₁

C_3v

763

AsCl₃

Arsenous trichloride

¹A₁

C_3v

764

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

765

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

766

ClF₃

Chlorine trifluoride

¹A₁

C_2v

767

HClO₃

Chloric Acid

¹A^'

C_s

768

HClO₃

Chloric Acid

¹A

C₁

769

CHF₃

Methane, trifluoro-

¹A₁

C_3v

770

SiHF₃

trifluorosilane

771

CHCl₃

Chloroform

¹A₁

C_3v

772

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

773

CHFClBr

fluorochlorobromomethane

¹A

C₁

774

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

775

CHBr₂F

dibromofluoromethane

776

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

777

AsF₃H⁺

Arsenic trifluoride, protonated

778

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

779

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

780

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

781

CHBrCHBr

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

782

CHBrCHBr

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

783

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

784

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

785

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

786

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

787

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

788

CH₂BrCH₂Cl

1-bromo-2-chloroethane

789

CH₂BrCH₂Cl

1-bromo-2-chloroethane

790

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

791

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

792

CH₂CHCH₂F

Allyl Fluoride

793

CH₂CHCH₂F

Allyl Fluoride

794

CH₃CHCHF

trans-1-Fluoro-1-propene

795

CH₂FCH₂OH

2-fluoroethanol

796

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

797

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

798

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

799

CH₂FCH₂CH₃

1-Fluoropropane

800

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

801

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

802

B₅H₉

pentaborane9

803

C₅H₄

pentatetraene

804

C₅H₆

Propellane

¹A₁

D_3h

805

C₅H₈

Bicyclo[1.1.1]pentane

806

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

807

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

808

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

809

C₄H₅N

Pyrrole

¹A₁

C_2v

810

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

811

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

812

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

813

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

814

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

815

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

816

B₂O₃

diboron trioxide

817

B₂O₃

diboron trioxide

818

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

819

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

820

CHOOCHO

diformyl ether

821

C₃H₃NO

Isoxazole

¹A^'

C_s

822

C₃H₃NS

Thiazole

823

C₄H₄O

Furan

¹A₁

C₂

824

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

825

C₄H₄Se

selenophene

826

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

827

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

828

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

829

CH₂CHSCHCH₂

Divinyl sulfide

830

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

831

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

832

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

833

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

834

C₄H₁₀O

Methyl propyl ether

¹A

C₁

835

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

836

C₄H₉SH

1-Butanethiol

837

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

838

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

839

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

840

GeF₄

Germanium tetrafluoride

¹A₁

T_d

841

CCl₄

Carbon tetrachloride

¹A₁

T_d

842

CBrCl₂F

bromodichlorofluoromethane

843

CBr₂ClF

dibromochlorofluoromethane

844

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

845

CFBr₃

fluorotribromomethane

¹A₁

C_3v

846

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

847

SiBr₄

Silicon tetrabromide

¹A₁

T_d

848

GeBr₄

Germanium tetrabromide

849

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

850

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

851

SeF₄

Selenium tetrafluoride

852

SCl₄

Sulfur tetrachloride

853

CH₂ClCCCl

1,3-dichloropropyne

854

CHCl₂CCH

3,3-dichloropropyne

855

CHCl₂CHO

dichloroacetaldehyde

856

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

857

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

858

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

859

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

860

CH₂FCH₂CH₂F

1,3-difluoropropane

861

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

862

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

863

C₂H₂N₂O

Furazan

864

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

865

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

866

C₆H₆

Prismane

867

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

868

C₆H₆

Benzene

¹A_1g

D_6h

869

C₆H₆

Benzvalene

¹A₁

C_2v

870

C₆H₆

Dewar Benzene

871

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

872

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

873

C₆H₈

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

¹A^'

C_2h

874

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

875

C₆H₁₀

3-Hexyne

¹A₁

C_2v

876

C₆H₁₂

hex-1-ene

¹A^'

C_s

877

N₃P₃

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

878

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

879

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

880

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

881

C₃H₂O₃

vinylene carbonate

882

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

883

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

884

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

885

C₅H₆O

2H-Pyran

886

C₅H₆O

Pentadienal

887

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

888

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

889

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

890

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

891

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

892

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

893

C₄F₂

difluorobutadiyne

894

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

895

C₂ClF₃

Ethene, chlorotrifluoro-

896

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

897

CFClCClF

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

¹A_G

C_2h

898

CFClCFCl

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

¹A₁

C_2v

899

C₂Br₄

tetrabromoethene

900

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

901

SiF₅^-

silicon pentafluoride anion

902

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

903

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

904

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

905

CHFClCHClF

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

¹A_G

C_i

906

CHFClCHFCl

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

¹A

C₂

907

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

908

CHCl₂CHCl₂

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

909

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

910

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

911

C₄H₈O₂

Butanoic acid

¹A

C₁

912

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

913

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

914

CH(CN)₃

tricyanomethane

915

HN=C=C(CN)₂

Dicyanoketenimine

916

C₅H₄O₂

furfural

¹A^'

OCCO cis

917

C₅H₄O₂

furfural

¹A^'

OCCO trans

918

C₅H₈O₂

Acetylacetone

¹A

C₂

919

C₇H₁₀

Norbornene

920

C₆H₁₂O

Oxepane

921

F₂CCCF₂

tetrafluoroallene

922

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

923

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

924

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

925

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

926

C₈H₈

cubane

¹A_1G

O_h

927

S₄N₄

Tetrasulfur tetranitride

928

C₆H₅CHO

benzaldehyde

¹A^'

C_s

929

C₅H₉NO₂

Proline

¹A

C₁

930

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

931

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

932

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

933

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

934

C₆H₄Cl₂

1,4-dichlorobenzene

935

C₆H₅NO

nitrosobenzene

¹A^'

C_s

936

C₃F₆

hexafluoropropene

937

C₁₀H₈

Azulene

¹A₁

C_2v

938

C₁₀H₈

naphthalene

¹A_g

D_2h

939

C₁₀H₁₀

bullvalene

940

C₁₀H₂₂

Decane

¹A_G

C_2h

941

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

942

C₁₂H₈

biphenylene

¹A_g

D_2h

943

S₂F₁₀

disulphur decafluoride

944

C₁₃H₁₀

Fluorene

945

C₁₄H₁₄

Bibenzyl

¹A

C₂

946

C₆H₅COC₆H₅

benzophenone

¹A

C₂

947

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	SiH₃^-	Silyl anion	sih3-
77	CD₄	methane-d4	cd4
78	CH₂D₂	methane-d2	ch2d2
79	CH₃D	methane-d	ch3d
80	CH₄⁺	Methane cation	ch4+
81	CHD₃	methane-d3	chd3
82	SiH₄⁺	Silane cation	sih4+
83	SnH₄	Stannane	snh4
84	N^-	Nitrogen atom anion	n-
85	P^-	Phosphorus atom anion	p-
86	P⁺	Phosphorus atom cation	p+
87	Sb	Antimony atom	sb
88	NH	Imidogen	nh
89	NH^-	Imidogen anion	nh-
90	NH⁺	imidogen cation	nh+
91	PH^-	phosphorus monohydride anion	ph-
92	PH⁺	phosphorus monohydride cation	ph+
93	AsH⁺	Arsenic monohydride cation	ash+
94	SbH	Antimony monohydride	sbh
95	ND₂	Amidogen-d2	nd2
96	NH₂^-	amino anion	nh2-
97	PH₂	Phosphino radical	ph2
98	PH₂^-	Phosphino anion	ph2-
99	PH₂⁺	Phosphino cation	ph2+
100	AsH₂	Arsenic dihydride	ash2
101	AsH₂⁺	Arsenic dihydride cation	ash2+
102	ND₃	Ammonia-d3	nd3
103	SbH₃	Stibine	sbh3
104	O^-	Oxygen atom anion	o-
105	Cr	Chromium atom	cr
106	Te	Tellurium atom	te
107	Te⁺	Tellurium atom cation	te+
108	DO	Hydroxyl-d	od
109	DS	Mercapto-d	ds
110	TeH	Telluryl radical	teh
111	D₂O	Deuterium oxide	d2o
112	D₂S	Hydrogen sulfide-d2	d2s
113	H₂S^-	Hydrogen sulfide anion	h2s-
114	H₂Te	Hydrogen Telluride	h2te
115	Mn	Manganese atom	mn
116	I	Iodine atom	iodine
117	I^-	Iodine atom anion	iodine-
118	I⁺	Iodine atom cation	iodine+
119	DF	Hydrofluoric acid-d	df
120	DCl	Hydrochloric acid-d	dcl
121	HI	Hydrogen iodide	hi
122	HI⁺	Hydrogen iodide cation	hi+
123	H₂F⁺	dihydrogen fluoride cation	h2f+
124	H₂I⁺	Iodonium	h2i+
125	Ne^-	Neon atom anion	ne-
126	Ar^-	Argon atom anion	ar-
127	Ar⁺	Argon atom cation	ar+
128	Fe	Iron atom	fe
129	Xe	Xenon atom	xe
130	NeH	neon hydrogen	neh
131	NeH⁺	neon hydrogen cation	neh+
132	XeH⁺	Xenon, protonated	xeh+
133	Co	Cobalt atom	cobalt
134	Ni	Nickel atom	ni
135	Li₂	Lithium diatomic	li2
136	Li₂^-	lithium diatomic anion	li2-
137	Li₂⁺	lithium diatomic cation	li2+
138	NaLi^-	lithium sodium anion	lina-
139	NaLi⁺	lithium sodium cation	lina+
140	LiK	Lithium Potassium	lik
141	NaK	Sodium Potassium	nak
142	NaK⁺	Sodium Potassium diatomic cation	nak+
143	K₂	Potassium diatomic	k2
144	Cu₂	Copper diatomic	cu2
145	LiBe	Lithium Beryllium	libe
146	LiMg	Lithium magnesium	limg
147	NaBe	Sodium Beryllium	nabe
148	NaMg	Sodium Magnesium	namg
149	Be₂	Beryllium diatomic	be2
150	Be₂^-	Beryllium diatomic anion	be2-
151	Be₂⁺	Beryllium diatomic cation	be2+
152	Mg₂	Magnesium diatomic	mg2
153	Mg₂^-	magnesium diatomic anion	mg2-
154	Mg₂⁺	magnesium diatomic cation	mg2+
155	Ca₂	Calcium diatomic	ca2
156	LiB	Lithium boride	lib
157	BeB	Beryllium monoboride	beb
158	B₂	Boron diatomic	b2
159	B₂^-	Boron diatomic anion	b2-
160	Al₂	Aluminum diatomic	al2
161	Al₂^-	aluminum diatomic anion	al2-
162	Al₂⁺	aluminum diatomic cation	al2+
163	LiBH₄	Lithium borohydride	libh4
164	Al₂H₆	dialane	al2h6
165	LiC	Lithium Carbide	lic
166	BeC	Beryllium Carbide	bec
167	CaC	Calcium monocarbide	cac
168	BC	boron monocarbide	bc
169	BC^-	boron monocarbide anion	bc-
170	BC⁺	boron monocarbide cation	bc+
171	C₂	Carbon diatomic	c2
172	C₂^-	carbon diatomic anion	c2-
173	SiC	silicon monocarbide	sic
174	SiC^-	silicon monocarbide anion	sic-
175	SiC⁺	silicon monocarbide cation	sic+
176	Si₂	Silicon diatomic	si2
177	Si₂^-	silcon diatomic anion	si2-
178	Si₂⁺	silcon diatomic cation	si2+
179	Ge₂	Germanium diatomic	ge2
180	C₂H⁺	Ethynyl cation	c2h+
181	ZnCH₂	Zinc methylene	znch2
182	CCH₂	vinylidene	vinylidene
183	CuCH₃	monomethyl copper	cuch3
184	ZnCH₃	Zinc monomethyl	znch3
185	C₂H₄^-	Ethylene anion	c2h4-
186	CH₃CH	methylmethylene	ch3ch
187	CH₂SiH₂	silaethylene	ch2sih2
188	C₂H₅^-	Ethyl anion	c2h5-
189	C₂H₅⁺	Ethyl cation	c2h5+
190	C₂H₆⁺	ethane cation	c2h6+
191	CH₃SiH₃	methyl silane	ch3sih3
192	GeH₃CH₃	methyl germane	geh3ch3
193	C₂H₇⁺	Ethane, protonated	c2h7+
194	LiN⁺	Lithium Nitride cation	lin+
195	BeN	Beryllium mononitride	ben
196	BeN^-	Beryllium mononitride anion	ben-
197	BN^-	boron nitride anion	bn-
198	AlN^-	aluminum mononitride anion	aln-
199	AlN⁺	aluminum mononitride cation	aln+
200	AlP	Aluminum monophosphide	alp
201	GaN	Gallium mononitride	gan
202	BN	boron nitride	bn
203	BN⁺	boron nitride cation	bn+
204	AlN	Aluminum nitride	aln
205	CN⁺	Cyano cation	cn+
206	CP	Carbon monophosphide	cp
207	CP^-	carbon monophosphide anion	cp-
208	CP⁺	carbon monophosphide cation	cp+
209	SiN	Silicon nitride	sin
210	SiN^-	silicon mononitride anion	sin-
211	SiN⁺	silicon mononitride cation	sin+
212	SiP^-	Silicon monophosphide anion	sip-
213	SiP⁺	Silicon monophosphide cation	sip+
214	TiN	Titanium mononitride	tin
215	N₂⁺	diatomic nitrogen cation	n2+
216	PN^-	phosphorus nitride anion	pn-
217	PN⁺	phosphorus nitride cation	pn+
218	P₂	Phosphorus diatomic	p2
219	P₂^-	phosphorus diatomic anion	p2-
220	P₂⁺	phosphorus diatomic cation	p2+
221	AsN	Arsenic mononitride	asn
222	AsP	Arsenic monophosphide	asp
223	SbN	Antimony nitride	sbn
224	As₂	Arsenic diatomic	as2
225	HNB	hydrogen nitrogen boron	hnb
226	HNC	hydrogen isocyanide	hnc
227	HCN^-	Hydrogen cyanide anion	hcn-
228	HCP	Phosphaethyne	hcp
229	NNH	Dinitrogen monohydride	nnh
230	HPO	Hydrogen phosphorus oxide	hpo
231	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
232	CNH₂	Aminomethylidyne radical	cnh2
233	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
234	H₂CN	Dihydrogen cyanide radical	h2cn
235	H₂CN⁺	hydrocyanonium cation	h2cn+
236	HCNH	methyleneazane	hcnh
237	HCNH⁺	N-protonated HCN	hcnh+
238	CH₂PH	Phosphaethene	ch3p
239	P₂H₄	Diphosphine	p2h4
240	CH₃PH₂	Methyl phosphine	ch3ph2
241	CH₃NH₃⁺	protonated methylamine	ch3nh3+
242	NH₃NH₃	Ammonia Dimer	nh3nh3
243	LiO^-	lithium oxide anion	lio-
244	LiO⁺	lithium oxide cation	lio+
245	LiS	Lithium monosulfide	lis
246	NaO^-	sodium oxide anion	nao-
247	NaO⁺	sodium oxide cation	nao+
248	KO	Potassium monoxide	ko
249	KO⁺	Potassium monoxide cation	ko+
250	CuO	Copper Monoxide	cuo
251	BeO	beryllium oxide	beo
252	BeO^-	Beryllium monoxide anion	beo-
253	BeO⁺	Beryllium monoxide cation	beo+
254	BeS	beryllium sulfide	bes
255	MgO	magnesium oxide	mgo
256	MgO^-	magnesium oxide anion	mgo-
257	MgO⁺	magnesium oxide cation	mgo+
258	CaO	Calcium monoxide	cao
259	MgS	magnesium sulfide	mgs
260	MgS^-	magnesium sulfide anion	mgs-
261	MgS⁺	magnesium sulfide cation	mgs+
262	CaS	Calcium sulfide	cas
263	ZnO	zinc monoxide	zno
264	ZnS	Zinc sulfide	zns
265	BeS^-	Beryllium monosulfide anion	bes-
266	BeS⁺	Beryllium monosulfide cation	bes+
267	BO^-	boron monoxide anion	bo-
268	AlO	Aluminum monoxide	alo
269	AlO^-	Aluminum monoxide anion	alo-
270	AlO⁺	aluminum monoxide cation	alo+
271	BS	boron sulfide	bs
272	BS^-	boron monosulfide anion	bs-
273	BS⁺	boron monosulfide cation	bs+
274	AlS	Aluminum sulfide	als
275	AlS^-	aluminum monosulfide anion	als-
276	AlS⁺	aluminum monosulfide cation	als+
277	ScO	Scandium monoxide	sco
278	BO⁺	boron monoxide cation	bo+
279	CS	carbon monosulfide	cs
280	CS^-	carbon monosulfide anion	cs-
281	CS⁺	carbon monosulfide cation	cs+
282	SiO^-	silicon monoxide anion	sio-
283	SiO⁺	silicon monoxide cation	sio+
284	SiS^-	silicon monosulfide anion	sis-
285	SiS⁺	silicon monosulfide cation	sis+
286	CSe^-	Carbon monoselenide anion	cse-
287	CSe⁺	Carbon monoselenide cation	cse+
288	NS^-	nitrogen sulfide anion	ns-
289	NS⁺	nitrogen sulfide cation	ns+
290	PO^-	phosphorus monoxide anion	po-
291	PO⁺	phosphorus monoxide cation	po+
292	PS^-	phosphorus monosulfide anion	ps-
293	PS⁺	phosphorus monosulfide cation	ps+
294	VO	Vanadium monoxide	vo
295	AsO	Arsenic monoxide	aso
296	O₂⁺	diatomic oxygen cation	o2+
297	SO^-	sulfur monoxide anion	so-
298	S₂^-	sulfur diatomic anion	s2-
299	S₂⁺	sulfur diatomic cation	s2+
300	SeO^-	selenium monoxide anion	seo-
301	SeO⁺	selenium monoxide cation	seo+
302	SeS	Selenium monosulfide	ses
303	SeS^-	selenium monosulfide anion	ses-
304	SeS⁺	selenium monosulfide cation	ses+
305	TeO	Tellurium monoxide	teo
306	Se₂^-	selenium diatomic anion	se2-
307	Se₂⁺	selenium diatomic cation	se2+
308	Te₂	Tellurium diatomic	te2
309	NaOH	sodium hydroxide	naoh
310	KOH	Potassium hydroxide	koh
311	MgOH	magnesium hydroxide	mgoh
312	CaOH	Calcium monohydroxide	caoh
313	HCS	Thioformyl radical	hcs
314	HCS^-	Thioformyl anion	hcs-
315	HCS⁺	Thioformyl cation	hcs+
316	HNO^-	Nitrosyl hydride anion	hno-
317	HNS	Sulfur imide	hns
318	HNS^-	Sulfur imide anion	hns-
319	HO₂^-	Hydroperoxy anion	ho2-
320	HS₂	Thiosulfeno radical	hs2
321	HOCH	hydroxycarbene	hoch
322	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
323	CH₂OH	Hydroxymethyl radical	ch2oh
324	CH₃O	Methoxy radical	ch3o
325	CH₃S	thiomethoxy	ch3s
326	NH₃O	Ammonia Oxide	nh3o
327	H₂POH	Phosphinous acid	h2poh
328	H₃PO	Phosphine oxide	h3po
329	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
330	CH₃OH^-	Methyl alcohol anion	ch3oh-
331	CH₃SeH	Methane selenol	ch3seh
332	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
333	H₂ONH₃	Water Ammonia Dimer	h2onh3
334	LiCl^-	lithium chloride anion	licl-
335	LiCl⁺	lithium chloride cation	licl+
336	NaF^-	sodium fluoride anion	naf-
337	KF	Potassium Fluoride	kf
338	NaCl	Sodium Chloride	nacl
339	NaCl^-	sodium chloride anion	nacl-
340	NaCl⁺	sodium chloride cation	nacl+
341	KCl	Potassium Chloride	kcl
342	CuF	Copper monofluoride	cuf
343	LiBr^-	lithium bromide anion	libr-
344	LiBr⁺	lithium bromide cation	libr+
345	CuCl	Copper monochloride	cucl
346	NaBr	Sodium Bromide	nabr
347	NaBr^-	sodium bromide anion	nabr-
348	NaBr⁺	sodium bromide cation	nabr+
349	KBr	Potassium Bromide	kbr
350	LiI	Lithium Iodide	lii
351	NaI	Sodium Iodide	nai
352	KI	Potassium Iodide	ki
353	LiF^-	lithium fluoride anion	lif-
354	BeF	Beryllium monofluoride	bef
355	BeF^-	Beryllium monofluoride anion	bef-
356	BeF⁺	Beryllium monofluoride cation	bef+
357	BeCl	beryllium monochloride	becl
358	MgF	Magnesium monofluoride	mgf
359	MgF^-	magnesium fluoride anion	mgf-
360	CaF	Calcium monofluoride	caf
361	MgCl	magnesium monochloride	mgcl
362	MgCl^-	magnesium monochloride anion	mgcl-
363	MgCl⁺	magnesium monochloride cation	mgcl+
364	CaCl	calcium monochloride	cacl
365	ZnF^-	Zinc monofluoride anion	znf-
366	ZnF⁺	Zinc monofluoride cation	znf+
367	ZnCl	Zinc monochloride	zncl
368	CaBr	Calcium monobromide	cabr
369	BeCl^-	beryllium monochloride anion	becl-
370	BeCl⁺	beryllium monochloride cation	becl+
371	BF^-	Boron monofluoride anion	bf-
372	BF⁺	Boron monofluoride cation	bf+
373	AlF^-	Aluminum monofluoride anion	alf-
374	AlF⁺	Aluminum monofluoride cation	alf+
375	BCl	boron monochloride	bcl
376	BCl^-	boron monochloride anion	bcl-
377	BCl⁺	boron monochloride cation	bcl+
378	AlCl	Aluminum monochloride	alcl
379	AlCl^-	aluminum monochloride anion	alcl-
380	AlCl⁺	aluminum monochloride cation	alcl+
381	ScF	Scandium monofluoride	scf
382	BBr	Boron monobromide	bbr
383	AlI	Aluminum monoiodide	ali
384	CF^-	carbon monofluoride anion	cf-
385	CF⁺	carbon monofluoride cation	cf+
386	CCl	carbon monochloride	ccl
387	CCl^-	carbon monochloride anion	ccl-
388	CCl⁺	carbon monochloride cation	ccl+
389	SiF^-	silicon monofluoride anion	sif-
390	SiCl^-	silicon monochloride anion	sicl-
391	SiCl⁺	silicon monochloride cation	sicl+
392	NF	nitrogen fluoride	nf
393	NF^-	nitrogen monofluorine anion	nf-
394	NF⁺	nitrogen monofluoirde cation	nf+
395	NCl^-	nitrogen monochloride anion	ncl-
396	NCl⁺	nitrogen monochloride cation	ncl+
397	PF	phosphorus monofluoride	pf
398	PF^-	phosphorus monofluoride anion	pf-
399	PF⁺	phosphorus monofluoride cation	pf+
400	PCl	phosphorus chloride	pcl
401	PCl^-	phosphorus monochloride anion	pcl-
402	PCl⁺	phosphorus monochloride cation	pcl+
403	AsF	Arsenic monofluoride	asf
404	NBr	nitrogen monobromide	nbr
405	SbF	Antimony monofluoride	sbf
406	SbCl	Antimony monochloride	sbcl
407	FO^-	flourine oxide anion	fo-
408	FO⁺	fluorine monoxide cation	fo+
409	ClO^-	chlorine monoxide anion	clo-
410	SF^-	sulfur monofluoride anion	sf-
411	SCl^-	sulfur monochloride anion	scl-
412	BrO^-	Bromine monoxide anion	bro-
413	SeF	Selenium monofluoride	sef
414	IO	Iodine monoxide	io
415	ClF^-	clorine monofluoride anion	clf-
416	Cl₂^-	chlorine diatomic anion	cl2-
417	BrF^-	bromine fluoride anion	brf-
418	BrF⁺	bromine fluoride cation	brf+
419	BrCl^-	bromine chloride anion	brcl-
420	BrCl⁺	bromine chloride cation	brcl+
421	IF	Iodine monofluoride	if
422	ICl	Iodine monochloride	icl
423	IBr	Iodine monobromide	ibr
424	I₂	Iodine diatomic	i2
425	I₂⁺	Iodine diatomic cation	i2+
426	HCCl	Chloromethylene	hccl
427	CHBr	bromomethylene	chbr
428	DOCl	Hypochlorous acid-d	docl
429	HOBr	Hypobromous acid	hobr
430	HOBr⁺	Hypobromous acid cation	hobr+
431	HOI	Hypoiodous acid	hoi
432	FHF	Hydrogen difluoride	fhf
433	FHF^-	Hydrogen difluoride anion	fhf-
434	NH₂F	monofluoroamine	nh2f
435	H₂F₂	Hydrogen fluoride dimer	h2f2
436	CD₃F	methylfluoride-d3	cd3f
437	CD₃Cl	methyl chloride d3	cd3cl
438	CH₃I	methyl iodide	ch3i
439	SiH₃I	Silyl Iodide	sih3i
440	Ne₂	Neon diatomic	ne2
441	Ne₂⁺	Neon diatomic cation	ne2+
442	Li₃	Lithium trimer	li3
443	Li₃⁺	Lithium trimer cation	li3+
444	C₃⁺	carbon trimer cation	c3+
445	C₃H₃	Propargyl radical	propargyl
446	C₃H₃^-	Propargyl anion	c3h3-
447	C₃H₃⁺	cyclopropenyl cation	cpr+
448	C₃H₃⁺	Propargyl cation	c3h3+
449	C₃H₅⁺	Allyl cation	allyl+
450	CH₃CHCH	1-propenyl radical	ch3chch
451	Zn(CH₃)₂	dimethyl zinc	dmz
452	SiH₂(CH₃)₂	dimethylsilane	dms
453	KCN	Potassium cyanide	kcn
454	CuCN	Copper cyanide	cucn
455	CN₂	3H-Diazirin-3-ylidene	cn2
456	NCN	Cyanoimidogen	ncn
457	N₃^-	azide anion	n3-
458	HCCN	cyanomethylene	hccn
459	HCNN	diazomethyl radical	hcnn
460	CH₂N₂	diazirine	ch2n2
461	CH₂NN	diazomethane	ch2nn
462	NH₂CN	cyanamide	cyanamide
463	CH₃CN⁺	Acetonitrile cation	ch3cn+
464	CH₃NC	methyl isocyanide	ch3nc
465	CH₂CHNH	vinylazine	ch2chnh
466	CH₃CHN	methylmethaniminyl radical	ch3chn
467	NHCHNH₂	aminomethanimine	cn2h4
468	C₂H₅N	Aziridine	c2h5n
469	CH₂CHNH₂	aminoethene	aminoethene
470	CH₂NCH₃	N-methylmethanimine	nmm
471	CH₃CHNH	ethanimine	ethanimine
472	NH₂BHNH₂	diaminoborane	nh2bhnh2
473	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
474	CH₃NHCH₃	Dimethylamine	ch3nhch3
475	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
476	Li₂O⁺	dilithium oxide cation	li2o+
477	CCO	Dicarbon monoxide	cco
478	CNO^-	fulminate	cno-
479	NCO^-	cyanate	nco-
480	SCN	thiocyanato radical	scn
481	SCN^-	thiocyanide anion	scn-
482	BO₂	Boron dioxide	bo2
483	BO₂^-	Boron dioxide anion	bo2-
484	BO₂⁺	Boron dioxide cation	bo2+
485	N₂O⁺	Nitrous oxide cation	n2o+
486	NNS	Nitrogen sulfide	nns
487	PPO	Phosphorus oxide phosphide	ppo
488	CO₂^-	Carbon dioxide anion	co2-
489	CO₂⁺	Carbon dioxide cation	co2+
490	OCS⁺	Carbonyl sulfide cation	cos+
491	SiO₂	silicon dioxide	sio2
492	CS₂^-	Carbon disulfide anion	cs2-
493	CS₂⁺	Carbon disulfide cation	cs2+
494	TiO₂	Titanium dioxide	tio2
495	SiS₂	Silicon disulfide	sis2
496	GeS₂	Germanium disulfide	ges2
497	CSe₂	Carbon diselenide	cse2
498	SCTe	Carbon sulfide Telluride	scte
499	NO₂^-	Nitrogen dioxide anion	no2-
500	PO₂	Phosphorus dioxide	po2

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-

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

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-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

100

AsH₂

Arsenic dihydride

ash2

101

AsH₂⁺

Arsenic dihydride cation

ash2+

102

ND₃

Ammonia-d3

nd3

103

SbH₃

Stibine

sbh3

104

O^-

Oxygen atom anion

105

Chromium atom

106

Tellurium atom

107

Te⁺

Tellurium atom cation

te+

108

Hydroxyl-d

109

Mercapto-d

110

TeH

Telluryl radical

teh

111

D₂O

Deuterium oxide

d2o

112

D₂S

Hydrogen sulfide-d2

d2s

113

H₂S^-

Hydrogen sulfide anion

h2s-

114

H₂Te

Hydrogen Telluride

h2te

115

Manganese atom

116

Iodine atom

iodine

117

I^-

Iodine atom anion

iodine-

118

I⁺

Iodine atom cation

iodine+

119

Hydrofluoric acid-d

120

DCl

Hydrochloric acid-d

dcl

121

Hydrogen iodide

122

HI⁺

Hydrogen iodide cation

hi+

123

H₂F⁺

dihydrogen fluoride cation

h2f+

124

H₂I⁺

Iodonium

h2i+

125

Ne^-

Neon atom anion

ne-

126

Ar^-

Argon atom anion

ar-

127

Ar⁺

Argon atom cation

ar+

128

Iron atom

129

Xenon atom

130

NeH

neon hydrogen

neh

131

NeH⁺

neon hydrogen cation

neh+

132

XeH⁺

Xenon, protonated

xeh+

133

Cobalt atom

cobalt

134

Nickel atom

135

Li₂

Lithium diatomic

li2

136

Li₂^-

lithium diatomic anion

li2-

137

Li₂⁺

lithium diatomic cation

li2+

138

NaLi^-

lithium sodium anion

lina-

139

NaLi⁺

lithium sodium cation

lina+

140

LiK

Lithium Potassium

lik

141

NaK

Sodium Potassium

nak

142

NaK⁺

Sodium Potassium diatomic cation

nak+

143

K₂

Potassium diatomic

144

Cu₂

Copper diatomic

cu2

145

LiBe

Lithium Beryllium

libe

146

LiMg

Lithium magnesium

limg

147

NaBe

Sodium Beryllium

nabe

148

NaMg

Sodium Magnesium

namg

149

Be₂

Beryllium diatomic

be2

150

Be₂^-

Beryllium diatomic anion

be2-

151

Be₂⁺

Beryllium diatomic cation

be2+

152

Mg₂

Magnesium diatomic

mg2

153

Mg₂^-

magnesium diatomic anion

mg2-

154

Mg₂⁺

magnesium diatomic cation

mg2+

155

Ca₂

Calcium diatomic

ca2

156

LiB

Lithium boride

lib

157

BeB

Beryllium monoboride

beb

158

B₂

Boron diatomic

159

B₂^-

Boron diatomic anion

b2-

160

Al₂

Aluminum diatomic

al2

161

Al₂^-

aluminum diatomic anion

al2-

162

Al₂⁺

aluminum diatomic cation

al2+

163

LiBH₄

Lithium borohydride

libh4

164

Al₂H₆

dialane

al2h6

165

LiC

Lithium Carbide

lic

166

BeC

Beryllium Carbide

bec

167

CaC

Calcium monocarbide

cac

168

boron monocarbide

169

BC^-

boron monocarbide anion

bc-

170

BC⁺

boron monocarbide cation

bc+

171

C₂

Carbon diatomic

172

C₂^-

carbon diatomic anion

c2-

173

SiC

silicon monocarbide

sic

174

SiC^-

silicon monocarbide anion

sic-

175

SiC⁺

silicon monocarbide cation

sic+

176

Si₂

Silicon diatomic

si2

177

Si₂^-

silcon diatomic anion

si2-

178

Si₂⁺

silcon diatomic cation

si2+

179

Ge₂

Germanium diatomic

ge2

180

C₂H⁺

Ethynyl cation

c2h+

181

ZnCH₂

Zinc methylene

znch2

182

CCH₂

vinylidene

183

CuCH₃

monomethyl copper

cuch3

184

ZnCH₃

Zinc monomethyl

znch3

185

C₂H₄^-

Ethylene anion

c2h4-

186

CH₃CH

methylmethylene

ch3ch

187

CH₂SiH₂

silaethylene

ch2sih2

188

C₂H₅^-

Ethyl anion

c2h5-

189

C₂H₅⁺

Ethyl cation

c2h5+

190

C₂H₆⁺

ethane cation

c2h6+

191

CH₃SiH₃

methyl silane

ch3sih3

192

GeH₃CH₃

methyl germane

geh3ch3

193

C₂H₇⁺

Ethane, protonated

c2h7+

194

LiN⁺

Lithium Nitride cation

lin+

195

BeN

Beryllium mononitride

ben

196

BeN^-

Beryllium mononitride anion

ben-

197

BN^-

boron nitride anion

bn-

198

AlN^-

aluminum mononitride anion

aln-

199

AlN⁺

aluminum mononitride cation

aln+

200

AlP

Aluminum monophosphide

alp

201

GaN

Gallium mononitride

gan

202

boron nitride

203

BN⁺

boron nitride cation

bn+

204

AlN

Aluminum nitride

aln

205

CN⁺

Cyano cation

cn+

206

Carbon monophosphide

207

CP^-

carbon monophosphide anion

cp-

208

CP⁺

carbon monophosphide cation

cp+

209

SiN

Silicon nitride

sin

210

SiN^-

silicon mononitride anion

sin-

211

SiN⁺

silicon mononitride cation

sin+

212

SiP^-

Silicon monophosphide anion

sip-

213

SiP⁺

Silicon monophosphide cation

sip+

214

TiN

Titanium mononitride

tin

215

N₂⁺

diatomic nitrogen cation

n2+

216

PN^-

phosphorus nitride anion

pn-

217

PN⁺

phosphorus nitride cation

pn+

218

P₂

Phosphorus diatomic

219

P₂^-

phosphorus diatomic anion

p2-

220

P₂⁺

phosphorus diatomic cation

p2+

221

AsN

Arsenic mononitride

asn

222

AsP

Arsenic monophosphide

asp

223

SbN

Antimony nitride

sbn

224

As₂

Arsenic diatomic

as2

225

HNB

hydrogen nitrogen boron

hnb

226

HNC

hydrogen isocyanide

hnc

227

HCN^-

Hydrogen cyanide anion

hcn-

228

HCP

Phosphaethyne

hcp

229

NNH

Dinitrogen monohydride

nnh

230

HPO

Hydrogen phosphorus oxide

hpo

231

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

232

CNH₂

Aminomethylidyne radical

cnh2

233

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

234

H₂CN

Dihydrogen cyanide radical

h2cn

235

H₂CN⁺

hydrocyanonium cation

h2cn+

236

HCNH

methyleneazane

hcnh

237

HCNH⁺

N-protonated HCN

hcnh+

238

CH₂PH

Phosphaethene

ch3p

239

P₂H₄

Diphosphine

p2h4

240

CH₃PH₂

Methyl phosphine

ch3ph2

241

CH₃NH₃⁺

protonated methylamine

ch3nh3+

242

NH₃NH₃

Ammonia Dimer

nh3nh3

243

LiO^-

lithium oxide anion

lio-

244

LiO⁺

lithium oxide cation

lio+

245

LiS

Lithium monosulfide

lis

246

NaO^-

sodium oxide anion

nao-

247

NaO⁺

sodium oxide cation

nao+

248

Potassium monoxide

249

KO⁺

Potassium monoxide cation

ko+

250

CuO

Copper Monoxide

cuo

251

BeO

beryllium oxide

beo

252

BeO^-

Beryllium monoxide anion

beo-

253

BeO⁺

Beryllium monoxide cation

beo+

254

BeS

beryllium sulfide

bes

255

MgO

magnesium oxide

mgo

256

MgO^-

magnesium oxide anion

mgo-

257

MgO⁺

magnesium oxide cation

mgo+

258

CaO

Calcium monoxide

cao

259

MgS

magnesium sulfide

mgs

260

MgS^-

magnesium sulfide anion

mgs-

261

MgS⁺

magnesium sulfide cation

mgs+

262

CaS

Calcium sulfide

cas

263

ZnO

zinc monoxide

zno

264

ZnS

Zinc sulfide

zns

265

BeS^-

Beryllium monosulfide anion

bes-

266

BeS⁺

Beryllium monosulfide cation

bes+

267

BO^-

boron monoxide anion

bo-

268

AlO

Aluminum monoxide

alo

269

AlO^-

Aluminum monoxide anion

alo-

270

AlO⁺

aluminum monoxide cation

alo+

271

boron sulfide

272

BS^-

boron monosulfide anion

bs-

273

BS⁺

boron monosulfide cation

bs+

274

AlS

Aluminum sulfide

als

275

AlS^-

aluminum monosulfide anion

als-

276

AlS⁺

aluminum monosulfide cation

als+

277

ScO

Scandium monoxide

sco

278

BO⁺

boron monoxide cation

bo+

279

carbon monosulfide

280

CS^-

carbon monosulfide anion

cs-

281

CS⁺

carbon monosulfide cation

cs+

282

SiO^-

silicon monoxide anion

sio-

283

SiO⁺

silicon monoxide cation

sio+

284

SiS^-

silicon monosulfide anion

sis-

285

SiS⁺

silicon monosulfide cation

sis+

286

CSe^-

Carbon monoselenide anion

cse-

287

CSe⁺

Carbon monoselenide cation

cse+

288

NS^-

nitrogen sulfide anion

ns-

289

NS⁺

nitrogen sulfide cation

ns+

290

PO^-

phosphorus monoxide anion

po-

291

PO⁺

phosphorus monoxide cation

po+

292

PS^-

phosphorus monosulfide anion

ps-

293

PS⁺

phosphorus monosulfide cation

ps+

294

Vanadium monoxide

295

AsO

Arsenic monoxide

aso

296

O₂⁺

diatomic oxygen cation

o2+

297

SO^-

sulfur monoxide anion

so-

298

S₂^-

sulfur diatomic anion

s2-

299

S₂⁺

sulfur diatomic cation

s2+

300

SeO^-

selenium monoxide anion

seo-

301

SeO⁺

selenium monoxide cation

seo+

302

SeS

Selenium monosulfide

ses

303

SeS^-

selenium monosulfide anion

ses-

304

SeS⁺

selenium monosulfide cation

ses+

305

TeO

Tellurium monoxide

teo

306

Se₂^-

selenium diatomic anion

se2-

307

Se₂⁺

selenium diatomic cation

se2+

308

Te₂

Tellurium diatomic

te2

309

NaOH

sodium hydroxide

naoh

310

KOH

Potassium hydroxide

koh

311

MgOH

magnesium hydroxide

mgoh

312

CaOH

Calcium monohydroxide

caoh

313

HCS

Thioformyl radical

hcs

314

HCS^-

Thioformyl anion

hcs-

315

HCS⁺

Thioformyl cation

hcs+

316

HNO^-

Nitrosyl hydride anion

hno-

317

HNS

Sulfur imide

hns

318

HNS^-

Sulfur imide anion

hns-

319

HO₂^-

Hydroperoxy anion

ho2-

320

HS₂

Thiosulfeno radical

hs2

321

HOCH

hydroxycarbene

hoch

322

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

323

CH₂OH

Hydroxymethyl radical

ch2oh

324

CH₃O

Methoxy radical

ch3o

325

CH₃S

thiomethoxy

ch3s

326

NH₃O

Ammonia Oxide

nh3o

327

H₂POH

Phosphinous acid

h2poh

328

H₃PO

Phosphine oxide

h3po

329

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

330

CH₃OH^-

Methyl alcohol anion

ch3oh-

331

CH₃SeH

Methane selenol

ch3seh

332

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

333

H₂ONH₃

Water Ammonia Dimer

h2onh3

334

LiCl^-

lithium chloride anion

licl-

335

LiCl⁺

lithium chloride cation

licl+

336

NaF^-

sodium fluoride anion

naf-

337

Potassium Fluoride

338

NaCl

Sodium Chloride

nacl

339

NaCl^-

sodium chloride anion

nacl-

340

NaCl⁺

sodium chloride cation

nacl+

341

KCl

Potassium Chloride

kcl

342

CuF

Copper monofluoride

cuf

343

LiBr^-

lithium bromide anion

libr-

344

LiBr⁺

lithium bromide cation

libr+

345

CuCl

Copper monochloride

cucl

346

NaBr

Sodium Bromide

nabr

347

NaBr^-

sodium bromide anion

nabr-

348

NaBr⁺

sodium bromide cation

nabr+

349

KBr

Potassium Bromide

kbr

350

LiI

Lithium Iodide

lii

351

NaI

Sodium Iodide

nai

352

Potassium Iodide

353

LiF^-

lithium fluoride anion

lif-

354

BeF

Beryllium monofluoride

bef

355

BeF^-

Beryllium monofluoride anion

bef-

356

BeF⁺

Beryllium monofluoride cation

bef+

357

BeCl

beryllium monochloride

becl

358

MgF

Magnesium monofluoride

mgf

359

MgF^-

magnesium fluoride anion

mgf-

360

CaF

Calcium monofluoride

caf

361

MgCl

magnesium monochloride

mgcl

362

MgCl^-

magnesium monochloride anion

mgcl-

363

MgCl⁺

magnesium monochloride cation

mgcl+

364

CaCl

calcium monochloride

cacl

365

ZnF^-

Zinc monofluoride anion

znf-

366

ZnF⁺

Zinc monofluoride cation

znf+

367

ZnCl

Zinc monochloride

zncl

368

CaBr

Calcium monobromide

cabr

369

BeCl^-

beryllium monochloride anion

becl-

370

BeCl⁺

beryllium monochloride cation

becl+

371

BF^-

Boron monofluoride anion

bf-

372

BF⁺

Boron monofluoride cation

bf+

373

AlF^-

Aluminum monofluoride anion

alf-

374

AlF⁺

Aluminum monofluoride cation

alf+

375

BCl

boron monochloride

bcl

376

BCl^-

boron monochloride anion

bcl-

377

BCl⁺

boron monochloride cation

bcl+

378

AlCl

Aluminum monochloride

alcl

379

AlCl^-

aluminum monochloride anion

alcl-

380

AlCl⁺

aluminum monochloride cation

alcl+

381

ScF

Scandium monofluoride

scf

382

BBr

Boron monobromide

bbr

383

AlI

Aluminum monoiodide

ali

384

CF^-

carbon monofluoride anion

cf-

385

CF⁺

carbon monofluoride cation

cf+

386

CCl

carbon monochloride

ccl

387

CCl^-

carbon monochloride anion

ccl-

388

CCl⁺

carbon monochloride cation

ccl+

389

SiF^-

silicon monofluoride anion

sif-

390

SiCl^-

silicon monochloride anion

sicl-

391

SiCl⁺

silicon monochloride cation

sicl+

392

nitrogen fluoride

393

NF^-

nitrogen monofluorine anion

nf-

394

NF⁺

nitrogen monofluoirde cation

nf+

395

NCl^-

nitrogen monochloride anion

ncl-

396

NCl⁺

nitrogen monochloride cation

ncl+

397

phosphorus monofluoride

398

PF^-

phosphorus monofluoride anion

pf-

399

PF⁺

phosphorus monofluoride cation

pf+

400

PCl

phosphorus chloride

pcl

401

PCl^-

phosphorus monochloride anion

pcl-

402

PCl⁺

phosphorus monochloride cation

pcl+

403

AsF

Arsenic monofluoride

asf

404

NBr

nitrogen monobromide

nbr

405

SbF

Antimony monofluoride

sbf

406

SbCl

Antimony monochloride

sbcl

407

FO^-

flourine oxide anion

fo-

408

FO⁺

fluorine monoxide cation

fo+

409

ClO^-

chlorine monoxide anion

clo-

410

SF^-

sulfur monofluoride anion

sf-

411

SCl^-

sulfur monochloride anion

scl-

412

BrO^-

Bromine monoxide anion

bro-

413

SeF

Selenium monofluoride

sef

414

Iodine monoxide

415

ClF^-

clorine monofluoride anion

clf-

416

Cl₂^-

chlorine diatomic anion

cl2-

417

BrF^-

bromine fluoride anion

brf-

418

BrF⁺

bromine fluoride cation

brf+

419

BrCl^-

bromine chloride anion

brcl-

420

BrCl⁺

bromine chloride cation

brcl+

421

Iodine monofluoride

422

ICl

Iodine monochloride

icl

423

IBr

Iodine monobromide

ibr

424

I₂

Iodine diatomic

425

I₂⁺

Iodine diatomic cation

i2+

426

HCCl

Chloromethylene

hccl

427

CHBr

bromomethylene

chbr

428

DOCl

Hypochlorous acid-d

docl

429

HOBr

Hypobromous acid

hobr

430

HOBr⁺

Hypobromous acid cation

hobr+

431

HOI

Hypoiodous acid

hoi

432

FHF

Hydrogen difluoride

fhf

433

FHF^-

Hydrogen difluoride anion

fhf-

434

NH₂F

monofluoroamine

nh2f

435

H₂F₂

Hydrogen fluoride dimer

h2f2

436

CD₃F

methylfluoride-d3

cd3f

437

CD₃Cl

methyl chloride d3

cd3cl

438

CH₃I

methyl iodide

ch3i

439

SiH₃I

Silyl Iodide

sih3i

440

Ne₂

Neon diatomic

ne2

441

Ne₂⁺

Neon diatomic cation

ne2+

442

Li₃

Lithium trimer

li3

443

Li₃⁺

Lithium trimer cation

li3+

444

C₃⁺

carbon trimer cation

c3+

445

C₃H₃

Propargyl radical

propargyl

446

C₃H₃^-

Propargyl anion

c3h3-

447

C₃H₃⁺

cyclopropenyl cation

cpr+

448

C₃H₃⁺

Propargyl cation

c3h3+

449

C₃H₅⁺

Allyl cation

allyl+

450

CH₃CHCH

1-propenyl radical

ch3chch

451

Zn(CH₃)₂

dimethyl zinc

dmz

452

SiH₂(CH₃)₂

dimethylsilane

dms

453

KCN

Potassium cyanide

kcn

454

CuCN

Copper cyanide

cucn

455

CN₂

3H-Diazirin-3-ylidene

cn2

456

NCN

Cyanoimidogen

ncn

457

N₃^-

azide anion

n3-

458

HCCN

cyanomethylene

hccn

459

HCNN

diazomethyl radical

hcnn

460

CH₂N₂

diazirine

ch2n2

461

CH₂NN

diazomethane

ch2nn

462

NH₂CN

cyanamide

463

CH₃CN⁺

Acetonitrile cation

ch3cn+

464

CH₃NC

methyl isocyanide

ch3nc

465

CH₂CHNH

vinylazine

ch2chnh

466

CH₃CHN

methylmethaniminyl radical

ch3chn

467

NHCHNH₂

aminomethanimine

cn2h4

468

C₂H₅N

Aziridine

c2h5n

469

CH₂CHNH₂

aminoethene

470

CH₂NCH₃

N-methylmethanimine

nmm

471

CH₃CHNH

ethanimine

472

NH₂BHNH₂

diaminoborane

nh2bhnh2

473

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

474

CH₃NHCH₃

Dimethylamine

ch3nhch3

475

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

476

Li₂O⁺

dilithium oxide cation

li2o+

477

CCO

Dicarbon monoxide

cco

478

CNO^-

fulminate

cno-

479

NCO^-

cyanate

nco-

480

SCN

thiocyanato radical

scn

481

SCN^-

thiocyanide anion

scn-

482

BO₂

Boron dioxide

bo2

483

BO₂^-

Boron dioxide anion

bo2-

484

BO₂⁺

Boron dioxide cation

bo2+

485

N₂O⁺

Nitrous oxide cation

n2o+

486

NNS

Nitrogen sulfide

nns

487

PPO

Phosphorus oxide phosphide

ppo

488

CO₂^-

Carbon dioxide anion

co2-

489

CO₂⁺

Carbon dioxide cation

co2+

490

OCS⁺

Carbonyl sulfide cation

cos+

491

SiO₂

silicon dioxide

sio2

492

CS₂^-

Carbon disulfide anion

cs2-

493

CS₂⁺

Carbon disulfide cation

cs2+

494

TiO₂

Titanium dioxide

tio2

495

SiS₂

Silicon disulfide

sis2

496

GeS₂

Germanium disulfide

ges2

497

CSe₂

Carbon diselenide

cse2

498

SCTe

Carbon sulfide Telluride

scte

499

NO₂^-

Nitrogen dioxide anion

no2-

500

PO₂

Phosphorus dioxide

po2

501

PO₂^-

Phosphorus dioxide anion

po2-

502

PO₂⁺

Phosphorus dioxide cation

po2+

503

AsO₂

Aresenic dioxide

aso2

504

O₃^-

Ozone anion

o3-

505

O₃⁺

Ozone cation

o3+

506

SO₂^-

Sulfur dioxide anion

so2-

507

SO₂⁺

Sulfur dioxide cation

so2+

508

S₃^-

Sulfur trimer anion

s3-

509

TeO₂

Tellurium Dioxide

teo2

510

CS₂H⁺

Carbon disulfide, protonated

cs2h+

511

HNCO

Isocyanic acid

hnco

512

HOCN

cyanic acid

hocn

513

HCO₂^-

formate anion

hco2-

514

HNNO

nitrosoazane

hnno

515

HCOO

formate neutral radical

hcoo

516

HOCO⁺

Hydrocarboxyl cation

hoco+

517

HNO₂

Nitrous acid

hno2

518

HNO₂⁺

nitrous acid cation

hno2+

519

CH₂CO⁺

Ketene cation

ch2co+

520

HCCOH

ethynol

hccoh

521

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

522

CH₂O₂

Dioxirane

diox

523

H₂O₃

Hydrogen trioxide

h2o3

524

NaOCH₃

Sodium methoxide

naoch3

525

CH₂CHO

Vinyloxy radical

ch2cho

526

CH₃CO

Acetyl radical

ch3co

527

CH₃CO^-

Acetyl anion

ch3co-

528

CH₃CO⁺

acetyl cation

ch3co+

529

CH₂OOH

CH2OOH radical

ch2ooh

530

CH₃OO

methylperoxy radical

ch3oo

531

CH₃OO^-

methylperoxy anion

ch3oo-

532

CH₃OO⁺

methylperoxy cation

ch3oo+

533

CH₂CHOH

ethenol

ch2choh

534

H₂CONH₂⁺

protonated formamide

h2conh2+

535

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

536

CH₂(OH)₂

methanediol

ch2o2h2

537

CH₃OOH

Methyl peroxide

ch3ooh

538

H₂OH₂CO

water formaldehyde dimer

h2oh2co

539

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

540

CH₃CH₂O

Ethoxy radical

ethoxy

541

CH₃OCH₂

methoxymethyl radical

ch3och2

542

CH₃OHH₂O

methanol water dimer

ch3ohh2o

543

H₂OCH₃OH

water methanol dimer

h2och3oh

544

ZnF₂

Zinc difluoride

znf2

545

ClCN

chlorocyanogen

clcn

546

ICN

Cyanogen iodide

icn

547

BeF₂

Beryllium fluoride

bef2

548

MgF₂

Magnesium fluoride

mgf2

549

BeCl₂

Beryllium chloride

becl2

550

MgCl₂

Magnesium dichloride

mgcl2

551

CaCl₂

Calcium Chloride

cacl2

552

ZnCl₂

Zinc dichloride

zncl2

553

CaBr₂

Calcium dibromide

cabr2

554

CaF₂

Calcium difluoride

caf2

555

FCO

Carbonyl fluoride

fco

556

FCO⁺

Carbonyl fluoride cation

fco+

557

ClCO

carbonyl monochloride

clco

558

BrNO

Nitrosyl bromide

brno

559

INO

Nitrosyl iodide

ino

560

CF₂^-

Difluoromethylene anion

cf2-

561

CF₂⁺

Difluoromethylene cation

cf2+

562

CCl₂

dichloromethylene

ccl2

563

CCl₂^-

dichloromethylene anion

ccl2-

564

CCl₂⁺

dichloromethylene cation

ccl2+

565

SiCl₂

Dichlorosilylene

sicl2

566

GeF₂

Germanium difluoride

gef2

567

FOO

Dioxygen monofluoride radical

foo

568

ClOO

chloroperoxy radical

cloo

569

ClOO⁺

chloroperoxy cation

cloo+

570

OClO⁺

Chlorine dioxide cation

oclo+

571

ClS₂

Sulfur chloride

cls2

572

OBrO

Bromine dioxide radical

obro

573

NF₂

Difluoroamino radical

nf2

574

NF₂⁺

Difluoroamino cation

nf2+

575

F₂O

Difluorine monoxide

f2o

576

SF₂^-

sulfur difluoride anion

sf2-

577

SF₂⁺

sulfur difluoride cation

sf2+

578

Cl₂O

Dichlorine monoxide

cl2o

579

SCl₂

Sulfur dichloride

scl2

580

BrOCl

Bromine hypochlorite

brocl

581

BrOBr

Bromine oxide

brobr

582

F₃^-

trifluoride anion

f3-

583

Cl₃^-

trichloride anion

cl3-

584

I₃^-

triiodide

i3-

585

HCCF⁺

fluoroacetylene cation

hccf+

586

HCCCl

Chloroacetylene

hcccl

587

HFCO

formyl fluoride

hfco

588

COHCl

Formyl chloride

cohcl

589

COHBr

Formyl bromide

cohbr

590

BHF₂

Difluoroborane

bhf2

591

BHCl₂

Borane, dichloro-

bhcl2

592

HOClO

Chlorous acid

hoclo

593

CH₂FCl

fluorochloromethane

ch2fcl

594

CH₂FI

fluoroiodomethane

ch2fi

595

CH₂ClI

chloroiodomethane

ch2cli

596

CH₂BrI

bromoiodomethane

ch2bri

597

CH₂I₂

Diiodomethane

ch2i2

598

CH₂CHF⁺

fluoroethene cation

ch2chf+

599

C₂H₃Cl

Ethene, chloro-

ch2chcl

600

C₂H₃Br

vinyl bromide

c2h3br

601

C₂H₃I

Vinyl iodide

c2h3i

602

CH₃OCl

methyl hypochlorite

ch3ocl

603

C₂H₅F

fluoroethane

c2h5f

604

CH₃CH₂Cl

Ethyl chloride

c2h5cl

605

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

606

C₂H₅I

Ethyl iodide

c2h5i

607

KrF₂

Krypton difluoride

krf2

608

XeF₂

Xenon difluoride

xef2

609

C₄⁺

Carbon tetramer cation

c4+

610

C₂H₃CCH

1-Buten-3-yne

c2h3cch

611

C₄H₄

cyclobutadiene

cbd

612

H₂CCCCH₂

Butatriene

h2cccch2

613

C₄H₆

Cyclobutene

c822355

614

C₄H₆

Methylenecyclopropane

c6142730

615

CH₂CCHCH₃

1,2-Butadiene

butad12

616

CH₂CHCHCH₂

1,3-Butadiene

c106990

617

CH₃CCCH₃

2-Butyne

c503173

618

CHCCH₂CH₃

1-Butyne

c107006

619

CH₃CHCHCH₂

methylallyl radical

c4h7

620

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

621

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

622

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

623

B(CH₃)₃

trimethylborane

bme3

624

Al(CH₃)₃

trimethyl aluminum

tma

625

C(CH₃)₃

Tert-butyl radical

tbutyl

626

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

627

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

628

CH₃CH(CH₃)CH₃

Isobutane

isobutane

629

SiH(CH₃)₃

trimethylsilane

trimsi

630

Li₃N

trilithium nitride

li3n

631

C₂N₂⁺

Cyanogen cation

c2n2+

632

P₄

Phosphorus tetramer

633

HCCCN

Cyanoacetylene

hcccn

634

C₃H₃N

acrylonitrile

ch2chcn

635

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

636

CH₅N₃

Guanidine

guanidine

637

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

638

CH₆N₃⁺

guanidinium

ch6n3+

639

C₃H₇N

Cyclopropylamine

cpram

640

C₃H₇N

Azetidine

azet

641

C₂H₈N₂

Ethylenediamine

ethdiam

642

CH₃NHNHCH₃

dimethyl hydrazine

dmh

643

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

644

N(CH₃)₃

Trimethylamine

trimeam

645

P(CH₃)₃

trimethylphosphine

tmp

646

As(CH₃)₃

trimethyl arsine

tmas

647

Li₂O₂

dilithium dioxide

li2o2

648

K₂O₂

dipotassium dioxide

k2o2

649

B₂O₂

Diboron dioxide

b2o2

650

CO₃

Carbon trioxide

co3

651

CO₃^--

carbonate

co3--

652

NO₃

Nitrogen trioxide

no3

653

NO₃⁺

nitrogen trioxide cation

no3+

654

SO₃^-

Sulfur trioxide anion

so3-

655

SO₃⁺

Sulfur trioxide cation

so3+

656

SeO₃

selenium trioxide

seo3

657

TeO₃

Tellurium trioxide

teo3

658

HCO₃^-

bicarbonate anion

hco3-

659

HSO₃

Hydroxysulfonyl radical

hso3

660

C₂H₂CO

cyclopropenone

c2h2co

661

HCCCHO

2-propynal

hcccho

662

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

663

H₂CO₃

Carbonic acid

h2co3

664

H₂CS₃

thiocarbonic acid

h2cs3

665

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

666

CH₃COO^-

acetate anion

ch3coo-

667

CH₃ONO

Methyl nitrite

ch3ono

668

NH₂COOH

Carbamic acid

nh2cooh

669

H₃BO₃

Boric acid

h3bo3

670

H₃CO₃⁺

carbonic acid, protonated

h3co3+

671

C₃H₄O

2-Propyn-1-ol

c107197

672

C₃H₄O

allenol

c9000071

673

C₃H₄O

Cyclopropanone

cpone

674

C₃H₄O

Methylketene

c6004440

675

NH₂CONH₂⁺

Urea cation

urea+

676

NH₂CSNH₂

Thiourea

thiourea

677

C₂H₄O₂

1,3-dioxetane

c2h4o2

678

CH₃COOH

Acetic acid

ch3cooh

679

CH₃OCHO

methyl formate

ch3ocho

680

CHOCH₂OH

hydroxy acetaldehyde

haa

681

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

682

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

683

HCOOHH₂O

Formic acid water dimer

hcoohh2o

684

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

685

CH₃CONH₂

Acetamide

acetamide

686

C₂H₅OO

ethylperoxy radical

c2h5oo

687

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

688

C₃H₆O

2-Propen-1-ol

c107186

689

C₃H₆O

Propylene oxide

prox

690

CH₃COCH₃^-

acetone anion

ch3coch3-

691

C₃H₆S

Thietane

thietane

692

C₃H₆S

Thiirane, methyl-

methiirane

693

CH₃CSCH₃

Thioacetone

ch3csch3

694

C₂H₆O₂

1,2-Ethanediol

ethdiol

695

CH₃OOCH₃

dimethylperoxide

dmp

696

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

697

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

698

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

699

HOCH₂CH₂NH₂

monoethanolamine

mea

700

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

701

CH₃OC₂H₅

Ethane, methoxy-

etome

702

C₃H₇SH

1-Propanethiol

prsh

703

CH₃CHSHCH₃

2-Propanethiol

isoprsh

704

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

705

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

706

Na₂F₂

Sodium Fluoride Dimer

na2f2

707

Na₂Cl₂

Disodium dichloride

na2cl2

708

C₂F₂

difluoroacetylene

c2f2

709

C₂Cl₂

dichloroacetylene

c2cl2

710

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

711

ClNO₂

Nitryl chloride

clno2

712

BrONO

Bromine nitrite

brono

713

N₂F₂

(Z)-Difluorodiazene

n2f2_z

714

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

715

COFCl

Carbonic chloride fluoride

cofcl

716

CCl₂O

Phosgene

cl2co

717

Cl₂CS

Thiophosgene

cl2cs

718

COBr₂

Carbonic dibromide

cobr2

719

BF₃^-

Borane, trifluoro- anion

bf3-

720

AlF₂Cl

Aluminum chloride difluoride

alclf2

721

ScF₃

Scandium trifluoride

ScF3

722

AlFCl₂

Aluminum dichloride fluoride

alcl2f

723

AlCl₃

Aluminum trichloride

alcl3

724

BBr₃

Boron tribromide

bbr3

725

AlBr₃

Aluminum Bromide

albr3

726

ClO₃

Chlorine trioxide

clo3

727

ClO₃^-

chlorate anion

clo3-

728

BrO₃^-

Bromate anion

bro3-

729

CF₃

Trifluoromethyl radical

cf3

730

CCl₃

Trichloromethyl radical

ccl3

731

CCl₃^-

Trichloromethyl anion

ccl3-

732

CCl₃⁺

Trichloromethyl cation

ccl3+

733

SiCl₃

trichlorosilyl radical

sicl3

734

SiCl₃⁺

trichlorosilyl cation

sicl3+

735

FOOF

Perfluoroperoxide

foof

736

F₂SO

Thionyl Fluoride

f2so

737

FSSF

Difluorodisulfane

fssf

738

S₂F₂

Thio-thionyl fluoride

s2f2

739

SOCl₂

thionyl chloride

socl2

740

SeOCl₂

selenium oxychloride

seocl2

741

NF₃^-

Nitrogen trifluoride anion

nf3-

742

NF₃⁺

Nitrogen trifluoride cation

nf3+

743

PF₃

Phosphorus trifluoride

pf3

744

AsF₃

Arsenic trifluoride

asf3

745

PCl₃

Phosphorus trichloride

pcl3

746

SbF₃

Antimony Trifluoride

sbf3

747

SbCl₃

Antimony Trichloride

sbcl3

748

PBr₃

Phosphorus tribromide

pbr3

749

AsBr₃

Arsenic tribromide

asbr3

750

NI₃

Nitrogen triiodide

ni3

751

PI₃

Phosphorus triiodide

pi3

752

ClSSCl

Disulfur dichloride

s2cl2

753

SF₃

Sulfur trifluoride

sf3

754

BrF₃

Bromine trifluoride

brf3

755

IF₃

iodone trifluoride

if3

756

CHF₂Cl

difluorochloromethane

chf2cl

757

CHFCl₂

fluorodichloromethane

chfcl2

758

CDCl₃

trichloromethane-d

cdcl3

759

SiHCl₃

Trichlorosilane

sihcl3

760

CHF₂I

difluoroiodomethane

chf2i

761

CHFClI

fluorochloroiodomethane

chfcli

762

CHCl₂I

dichloroiodomethane

chcl2i

763

CHClBr₂

Methane, dibromochloro-

chclbr2

764

CHBr₃

bromoform

chbr3

765

CHI₃

Iodoform

chi3

766

C₂H₂F₂

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

c2h2f2e

767

C₂H₂F₂

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

c2h2f2z

768

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

769

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

770

CHClCHCl

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

chclchcle

771

CHClCHCl

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

chclchclz

772

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

773

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

774

CH₃COF

Acetyl fluoride

ch3cof

775

CH₂ClCHO

chloroacetaldehyde

ch2clcho

776

CH₃COCl

Acetyl Chloride

ch3cocl

777

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

778

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

779

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

780

CH₂CFCH₃

2-fluoropropene

2fpro

781

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

782

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

783

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

784

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

785

CH₃CH₂CH₂Br

n-propyl bromide

prbr

786

CH₃CHBrCH₃

i-propyl bromide

iprbr

787

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

788

C₅H₅

cyclopentadienyl radical

c5h5

789

C₅H₅^-

cylopentadienyl anion

c5h5-

790

C₅H₆

1,3-Cyclopentadiene

c542927

791

C₅H₆

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

c78808

792

C₅H₆

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

c2004695

793

C₅H₆

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

c1574409

794

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

795

C₅H₆

Cyclopropylacetylene

c6746947

796

C₅H₇

1,3-pentadienyl radical

pdyl

797

C₅H₇

cyclopentenyl radical

cpyl

798

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

799

C₅H₈

1,2-Pentadiene

c591957

800

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

801

C₅H₈

1,3-Pentadiene, (E)-

c2004708

802

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

803

C₅H₈

1,4-Pentadiene

c591935

804

C₅H₈

1-pentyne

a1pentyne

805

C₅H₈

2,3-Pentadiene

c591968

806

C₅H₈

Cyclobutane, methylene-

c1120565

807

C₅H₈

Cyclopentene

c142290

808

C₅H₈

Ethenylcyclopropane

c693867

809

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

810

C₅H₁₀

1-Butene, 2-methyl-

c563462

811

C₅H₁₀

2-Butene, 2-methyl-

c513359

812

C₅H₁₀

2-Pentene, (E)-

c646048

813

C₅H₁₀

2-Pentene, (Z)-

c627203

814

C₅H₁₀

Cyclopentane

c287923

815

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

816

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

817

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

818

C₅H₁₂

Butane, 2-methyl-

buta2

819

C₅H₁₂

Pentane

pentane

820

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

821

Si(CH₃)₄

tetramethylsilane

tms

822

N₂O₃

Dinitrogen trioxide

n2o3

823

C₃H₂N₂

Malononitrile

c3h2n2

824

CH₂N₄

1H-Tetrazole

1htz

825

C₃H₃N₂

imidazolyl radical

826

C₃H₃N₂^-

imidizolyl anion

im-

827

C₂H₃N₃

1H-1,2,4-Triazole

c288880

828

C₄H₄N

pyrrolide radical

c4h4n

829

C₄H₄N^-

pyrrolide anion

c4h4n-

830

C₃H₄N₂

1H-Pyrazole

1hpyraz

831

C₄H₅N

(E)-2-Butenenitrile

c627269

832

C₄H₅N

(Z)-2-Butenenitrile

c1190767

833

C₄H₅N

2H-pyrrole

pyrrole2

834

C₄H₅N

3H-pyrrole

pyrrole3

835

C₄H₅N

Cyclopropanecarbonitrile

c5500210

836

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

837

C₃H₆N₂

3-Aminopropionitrile

c151188

838

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

839

C₅H₈

Bicyclo[2.1.0]pentane

c185944

840

C₅H₈

Spiropentane

c157404

841

C₄H₉N

Cyclobutylamine

cbam

842

C₄H₉N

Pyrrolidine

pyrrolidine

843

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

844

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

845

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

846

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

847

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

848

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

849

C₃O₂⁺

Carbon suboxide cation

c3o2+

850

CaCO₃

Calcium Carbonate

caco3

851

ONONO

Nitrosyl nitrite

onono

852

PO₄^---

phosphate

po4---

853

SO₄^--

sulfate

so4--

854

HOONO₂

peroxy nitric acid

hoono2

855

HSO₄^-

bisulfate anion

hso4-

856

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

857

C₃H₂O₂

Propiolic acid

c3h2o2

858

CHOCOOH

oxo acetic acid

oaa

859

H₂SO₄

Sulfuric acid

h2so4

860

H₂SeO₄

Selenic acid

h2seo4

861

C₃H₃NO

Oxazole

oxazole

862

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

863

CH₃NO₃

Methyl nitrate

ch3no3

864

H₃PO₄

Phosphoric Acid

h3po4

865

C₄H₄O⁺

Furan cation

furan+

866

C₄H₄S

Thiophene

furans

867

C₃H₄O₂

β–Propiolactone

beta

868

C₃H₄O₂

2-Propenoic acid

propenoic2

869

C₃H₄O₂

Methyl glyoxal

megly

870

C₃H₄O₂

propanedial

871

C₃H₄O₂

propenalol

872

HOCHCCHOH

allenediol

aldiol

873

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

874

C₂H₄O₃

trioxolane124

triox

875

HOCH₂COOH

Hydroxyacetic acid

hac

876

CH₂CHCONH₂

Acrylamide

c79061

877

CH₅N₃S

Hydrazinecarbothioamide

c79196

878

H₂NCH₂COOH

Glycine

glycine

879

C₄H₆O

cis-2-butenal

butenal2c

880

C₄H₆O

Cyclobutanone

cbutone

881

C₄H₆O

Furan, 2,3-dihydro-

furan23h

882

C₄H₆O

Furan, 2,5-dihydro-

furan25h

883

CH₂CHOCHCH₂

Vinyl ether

vinylether

884

CHOCHCHCH₃

2-Butenal

butenal2

885

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

886

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

887

C₂H₆N₂O

Urea, methyl-

c598505

888

C₃H₆O₂

1,3-Dioxolane

dioxolane

889

CH₃CH₂COOH

Propanoic Acid

propanoic

890

CH₃COOCH₃

methyl acetate

aame

891

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

892

C₃H₇NO

dimethylformamide

dmf

893

C₃H₇NO

Propanamide

propanam

894

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

895

C₄H₈O

Cyclobutanol

c2919235

896

C₄H₈O

Furan, tetrahydro-

thf

897

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

898

CH₃COCH₂CH₃

2-Butanone

buta2one

899

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

900

CHOCH₂CH₂CH₃

Butanal

butanal

901

C₃H₈O₂

1,3-Propanediol

c504632

902

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

903

C₃H₈O₂

Methane, dimethoxy-

c109875

904

C₃H₈O₂

Propylene glycol

c57556

905

C₃H₈S₂

1,3-Propanedithiol

c109808

906

C₄H₁₀O

1-Butanol

butanol1

907

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

908

C₄H₁₀O

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

butanol2

909

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

910

C₄H₁₀O

Propane, 2-methoxy-

c598538

911

C₄H₁₀O⁺

1-Butanol cation

butanol1+

912

C₂H₅SC₂H₅

Diethyl sulfide

etset

913

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

914

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

915

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

916

FNO₃

Fluorine nitrate

fno3

917

ClONO₂

Chlorine nitrate

clono2

918

BrONO₂

Bromine nitrate

brono2

919

TiCl₄

Titanium tetrachloride

ticl4

920

ClO₄^-

perchlorate anion

clo4-

921

BF₄^-

tetrafluoroboron anion

bf4-

922

ClFO₃

Perchloryl fluoride

clfo3

923

SO₂F₂

Sulfuryl fluoride

so2f2

924

SO₂Cl₂

Sulfuryl chloride

so2cl2

925

F₃NO

Nitrogen trifluoride oxide

f3no

926

F₃PO

Phosphoryl fluoride

pf3o

927

Cl₃PO

Phosphoryl chloride

pcl3o

928

CF₄

Carbon tetrafluoride

cf4

929

SiF₄

Silicon tetrafluoride

sif4

930

TiF₄

Titanium tetrafluoride

tif4

931

CFCl₃

Trichloromonofluoromethane

cfcl3

932

CCl₄⁺

Carbon tetrachloride cation

ccl4+

933

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

934

SiCl₄

Silane, tetrachloro-

sicl4

935

CF₃I

trifluoroiodomethane

cf3i

936

CBrCl₃

Methane, bromotrichloro-

cbrcl3

937

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

938

GeCl₄

Germanium Tetrachloride

gecl4

939

CCl₃I

trichloroiodomethane

ccl3i

940

CFClBrI

fluorochlorobromoiodomethane

cfclbri

941

CF₂I₂

difluorodiiodomethane

cf2i2

942

CBr₄

Carbon tetrabromide

cbr4

943

CCl₂I₂

dichlorodiiodomethane

ccl2i2

944

CBr₃I

tribromoiododmethane

cbr3i

945

CI₄

tetraiodomethane

ci4

946

SiI₄

silicon tetraiodide

sii4

947

C₂HF₃

Trifluoroethylene

c2hf3

948

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

949

CHClCCl₂

Trichloroethylene

chclccl2

950

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

951

HClO₄

perchloric acid

hclo4

952

HSO₃F

Fluorosulfonic acid

hso3f

953

CF₃OH

trifluoromethanol

cf3oh

954

CHClCCHCl

1,3-dichloroallene

chclcchcl

955

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

956

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

957

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

958

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

959

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

960

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

961

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

962

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

963

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

964

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

965

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

966

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

967

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

968

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

969

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

970

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

971

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

972

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

973

CH₃CClCHCH₃

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

bute2cl2e

974

CH₃CClCHCH₃

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

bute2cl2z

975

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

976

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

977

C₄H₉F

1-fluorobutane

butaf1

978

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

979

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

980

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

981

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

982

XeF₄

Xenon tetrafluoride

xef4

983

C₆H₂

hexatriyne

c6h2

984

C₆H₄

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

c6h4e

985

C₆H₄

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

c6h4z

986

C₆H₄

Benzyne

benzyne

987

C₆H₅

phenyl

988

C₆H₅^-

phenyl anion

phenyl-

989

C₆H₆

2,4-Hexadiyne

hexadiyne

990

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

991

C₆H₆

Trimethylenecycopropane

tmcp

992

C₆H₆⁺

Benzene cation

c6h6+

993

C₆H₈

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

c821078

994

C₆H₈

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

hexatri135

995

C₆H₈

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

hetr234c

996

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

997

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

998

C₆H₈

3-Methylenecyclopentene

c930267

999

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1000

C₆H₈

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

c30830207

1001

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1002

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1003

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1004

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1005

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1006

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1007

C₆H₁₀

1-Hexyne

hexyne1

1008

C₆H₁₀

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

hexdi24ee

1009

C₆H₁₀

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

hexdi24ez

1010

C₆H₁₀

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

hexdi24zz

1011

C₆H₁₀

2-Hexyne

c764352

1012

C₆H₁₀

cyclohexene

1013

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1014

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1015

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1016

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1017

C₆H₁₂

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

dmcb12t

1018

C₆H₁₂

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

dmcb13t

1019

C₆H₁₂

(E)-2-Hexene

e2hexene

1020

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1021

C₆H₁₂

(E)-hex-3-ene

e3hexene

1022

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1023

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1024

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1025

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1026

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1027

C₆H₁₂

3-methylenepentane

c760214

1028

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1029

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1030

C₆H₁₂

Cyclohexane

cyclohexane

1031

C₆H₁₂

Cyclopentane, methyl-

c96377

1032

C₆H₁₂

Ethylcyclobutane

c4806615

1033

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1034

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1035

C₆H₁₄

Hexane

hexane

1036

C₆H₁₄

Pentane, 2-methyl-

penta2

1037

C₆H₁₄

Pentane, 3-methyl-

penta3

1038

C₄N₂

2-Butynedinitrile

c4n2

1039

C₄H₂N₂

Fumaronitrile

c4h2n2

1040

C₂H₂N₄

sym-tetrazine

ttz

1041

C₃H₃N₃

1,3,5-Triazine

triazine135

1042

CH₃N₅

5-Aminotetrazole

c4418615

1043

C₄H₄N₂

1,3-Diazine

diazine13

1044

C₄H₄N₂

Pyrazine

pyrazine

1045

C₄H₄N₂

Pyridazine

pyridazine

1046

C₄H₄N₂

Succinonitrile

c110612

1047

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1048

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1049

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1050

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1051

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1052

C₅H₅N

Pyridine

pyridine

1053

B₃N₃H₆

borazine

1054

C₆H₆

Fulvene

fulvene

1055

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1056

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1057

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1058

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1059

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1060

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1061

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1062

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1063

C₅H₉N

Pentanenitrile

c110598

1064

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1065

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1066

C₅H₁₁N

Cyclopentanamine

cypentam

1067

C₅H₁₁N

Piperidine

piper

1068

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1069

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1070

Li₂CO₃

Lithium Carbonate

li2co3

1071

Na₂CO₃

Sodium Carbonate

na2co3

1072

C₂O₄^--

oxalate anion

c2o4

1073

C₂H₃NO₃

Oxamic acid

oxamic

1074

C₄H₄O₂

2(5H)-Furanone

furanone

1075

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1076

C₂H₄N₂O₂

Oxalamide

oxalamide

1077

C₂H₄CO₃

Ethylene carbonate

etco3

1078

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1079

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1080

C₄H₅NO

3-Methylisoxazole

isox3m

1081

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1082

C₄H₅NS

4-Methylthiazole

c693958

1083

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1084

C₅H₆O

2-methylfuran

furan2m

1085

C₅H₆O

3-Methylfuran

furan3m

1086

C₅H₆S

Thiophene, 2-methyl-

c554143

1087

C₅H₆S

Thiophene, 3-methyl-

c616444

1088

C₄H₆O₂

2,3-Butanedione

c431038

1089

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1090

C₄H₆O₂

Crotonic Acid

crot

1091

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1092

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1093

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1094

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1095

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1096

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1097

C₄H₆OS

Vinyl sulfoxide

c1115157

1098

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1099

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1100

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1101

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1102

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1103

C₄H₇NO

2-Pyrrolidinone

c616455

1104

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1105

C₄H₇NO

Methacrylamide

c79390

1106

C₄H₇NO

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

c1120645

1107

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1108

C₃H₇ONO

Propyl nitrite

prono

1109

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1110

CH₃CH(NH₂)COOH

Alanine

alanine

1111

CH₃NHCH₂COOH

Sarcosine

sarcosine

1112

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1113

NH₂COOC₂H₅

Urethane

urethane

1114

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1115

C₅H₈O

Cyclopentanone

c120923

1116

C₅H₈O

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

c1487156

1117

C₅H₈O

Methyl cyclopropyl ketone

c765435

1118

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1119

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1120

C₄H₈O₂

1,3-Dioxane

dioxan13

1121

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1122

C₄H₈O₂

1,4-Dioxane

dioxan14

1123

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1124

C₄H₈OS

s-Ethyl thioacetate

c625605

1125

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1126

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1127

C₄H₉NO

Butanamide

c541355

1128

C₄H₉NO

Propanamide, 2-methyl-

c563837

1129

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1130

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1131

C₅H₁₀O

2-methylbutyraldehyde

2meba

1132

C₅H₁₀O

2-Pentanone

mpk

1133

C₅H₁₀O

Cyclopentanol

c96413

1134

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1135

C₅H₁₀O

Pentanal

pal

1136

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1137

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1138

C₅H₁₀S

Cyclopentanethiol

c1679078

1139

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1140

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1141

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1142

C₄H₁₀O₂

1,3-Butanediol

budiol13

1143

C₄H₁₀O₂

1,4-Butanediol

budiol14

1144

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1145

C₄H₁₀OS

Diethyl sulfoxide

c70291

1146

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1147

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1148

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1149

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1150

C₅H₁₂O

1-Pentanol

pentanol1

1151

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1152

C₅H₁₂O

2-Pentanol

peol2

1153

C₅H₁₂O

3-Pentanol

pentan3ol

1154

C₅H₁₂O

Butane, 1-methoxy-

meobu

1155

C₅H₁₂O

Propane, 1-ethoxy-

proet

1156

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1157

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1158

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1159

C₅H₁₂S

1-Pentanethiol

c110667

1160

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1161

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1162

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1163

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1164

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1165

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1166

C₅H₁₂S

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

c6163640

1167

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1168

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1169

B₂F₄

Diboron tetrafluoride

b2f4

1170

B₂Cl₄

Diboron tetrachloride

b2cl4

1171

C₂F₄

Tetrafluoroethylene

c2f4

1172

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1173

C₂FCl₃

fluorotrichloroethene

c2fcl3

1174

C₂Cl₄

Tetrachloroethylene

c2cl4

1175

AsF₅

Arsenic pentafluoride

asf5

1176

PCl₅

Phosphorus pentachloride

pcl5

1177

SF₅

Sulfur pentafluoride

sf5

1178

SbCl₅

Antimony pentachloride

sbcl5

1179

BrF₅

bromine pentafluoride

brf5

1180

ClF₅

chlorinepentafluoride

clf5

1181

IF₅

pentafluoroiodine

if5

1182

CF₃CHO

trifluoroacetaldehyde

cf3cho

1183

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1184

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1185

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1186

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1187

CF₃COOH

trifluoroacetic acid

cf3cooh

1188

C₄H₃ClO

Furan, 2-chloro

fur2cl

1189

C₄H₃ClO

Furan,3-chloro

fur3cl

1190

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1191

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1192

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1193

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1194

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1195

C₄H₈Cl₂

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

c2211678

1196

C₄H₈Cl₂

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

c4028562

1197

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1198

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1199

C₆H₅CH₂

benzyl radical

benzyl

1200

C₆H₅CH₃

toluene

1201

C₇H₈

cycloheptatriene

cht

1202

C₇H₈

Norbornadiene

norbor

1203

C₇H₈

Quadricyclane

qucy

1204

C₇H₁₂

Norbornane

nor

1205

C₇H₁₄

cycloheptane

c7h14

1206

C₇H₁₆

2-methylhexane

2mhex

1207

C₇H₁₆

3-methylhexane

hex3m

1208

C₇H₁₆

heptane

1209

C₆H₇N

2-Methylpyridine

1210

C₆H₅NH₂

aniline

1211

C₆H₁₃N

2-Methylpiperidine

pip2m

1212

C₆H₁₃N

cyclohexanamine

cham

1213

C₆H₁₅N

triethylamine

tea

1214

N₂O₅

Dinitrogen pentoxide

n2o5

1215

C₄H₂O₃

Maleic Anhydride

malan

1216

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1217

C₆H₅O

phenoxy radical

phenoxy

1218

C₅H₅NO

2(1H)-Pyridinone

c72762006

1219

C₅H₅NO

2(3H)-Pyridinone

c9000048

1220

C₅H₅NO

2(5H)-Pyridinone

c9000037

1221

C₅H₅NO

2-Pyridinol

c109104

1222

C₅H₅NO

3(2H)-Pyridinone

c9000004

1223

C₅H₅NO

3(4H)-Pyridinone

c9000026

1224

C₅H₅NO

3(6H)-Pyridinone

c9000015

1225

C₅H₅NO

3-Pyridinol

c109002

1226

C₅H₅NO

4(1H)-Pryidinone

c9000060

1227

C₅H₅NO

4(3H)-Pryidinone

c9000059

1228

C₅H₅NO

4-Pyridinol

c626642

1229

C₆H₅OH

phenol

1230

C₆H₆O

2,4-Cyclohexadienone

c24599573

1231

C₆H₆O

2,5-Cyclohexadienone

c5664335

1232

C₆H₅SH

Benzenethiol

phsh

1233

HO₂CCHNH₂CH₂OH

Serine

serine

1234

C₄H₈O₂S

Sulfolane

sulfolane

1235

CH(C₂H₃)₃

trivinyl methane

tvm

1236

C₆H₁₀O

cyclohexanone

chexo

1237

C₆H₁₂O

hexanal

c6h12o

1238

C₃H₇OC₃H₇

di-n-propyl ether

propr

1239

CF₃COF

trifluoroacetyl fluoride

cf3cof

1240

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1241

PF₆^-

Hexafluorophosphate ion

pf6-

1242

SeF₆

Selenium hexafluoride

sef6

1243

SF₅Cl

sulfur chloropentafluoride

sf5cl

1244

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1245

CF₃CHCl₂

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

cf3chcl2

1246

CHCl₂CClF₂

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

chcl2cclf2

1247

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1248

C₆H₅F

Fluorobenzene

bzf

1249

C₆H₅Cl

chlorobenzene

bzcl

1250

C₆H₅Br

bromobenzene

bzbr

1251

C₈H₆

Calicene

calicene

1252

C₆H₅CCH

phenylacetylene

phac

1253

C₈H₆

benzocyclobutadiene

bcbd

1254

C₈H₆

Pentalene

pentalene

1255

C₆H₅CHCH₂

Styrene

styrene

1256

C₈H₈

cyclooctatetraene

cot

1257

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1258

CH₃C₆H₄CH₃

meta-xylene

mxylene

1259

CH₃C₆H₄CH₃

paraxylene

pxylene

1260

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1261

C₈H₁₆

cyclooctane

cyclooct

1262

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1263

C₈H₁₈

Octane

c8h18

1264

C₆H₅CN

phenyl cyanide

phcn

1265

C₆H₁₂N₂

Triethylenediamine

ted

1266

C₄O₄^--

squarate dianion

c4o4--

1267

S₈

Octasulfur

1268

C₆H₄O₂

parabenzoquinone

pbq

1269

C₄H₄N₂O₂

Uracil

uracil

1270

C₆H₅OCH₃

Anisole

anisole

1271

C₆H₁₂O₂

Methyl pivalate

c598981

1272

C₆H₁₂O₂

Hexanoic acid

hexa

1273

C₄F₄

tetrafluorcyclobutadiene

c4f4

1274

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1275

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1276

CF₂ClCF₂Cl

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

cf2clcf2cl

1277

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1278

CF₂ClCFCl₂

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

cf2clcfcl2

1279

CF₃CCl₃

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

cf3ccl3

1280

C₂F₆

hexafluoroethane

c2f6

1281

IF₇

Iodine heptafluoride

if7

1282

C₆H₄F₂

metadifluorobenzene

mdfb

1283

C₆H₄F₂

orthodifluorobenzene

odfb

1284

C₉H₈

Indene

indene

1285

C₉H₈

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

snt

1286

C₉H₁₂

n-propyl benzene

prbz

1287

C₉H₂₀

Nonane

nonane

1288

C(CN)₄

tetracyanomethane

c5n4

1289

C₅H₄N₄

purine

1290

C₈H₇N

Indole

indole

1291

C₃H₃N₃O₃

cyanuric acid

cyanuric

1292

C₆H₅NO₂

Nitrobenzene

c6h5no2

1293

C₆H₅COOH

benzoic acid

benzo

1294

CH₃COC₆H₅

acetophenone

acph

1295

C₃Cl₃N₃

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

c3cl3n3

1296

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1297

C₈H₁₈O

1-Octanol

octanol

1298

C₁₀H₁₆

adamantane

1299

C₆N₄

Tetracyanoethylene

tcne

1300

C₆N₄^-

tetracyanoethylene anion

tcne-

1301

C₄F₆

perfluorobutadiene

c4f6

1302

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1303

C₃F₈

perfluoropropane

c3f8

1304

Fe(CO)₅

Iron pentacarbonyl

ipc

1305

Fe(C₅H₅)₂

ferrocene

fecp2

1306

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1307

C₁₂H₈

Acenaphthylene

acenaph

1308

C₁₂H₁₀

biphenyl

1309

C₁₂H₁₀

Heptalene

heptalene

1310

C₆H₁₂O₆

Inositol

inositol

1311

C₆F₆

hexafluorobenzene

c6f6

1312

C₁₄H₁₀

Anthracene

anth

1313

C₁₄H₁₀

Phenanthrene

phenanthrene

1314

C₁₂H₁₀N₂

azobenzene

1315

C₁₆H₁₀

Pyrene

pyrene

1316

C₁₈H₁₂

Tetracene

tetracene

1317

C₂₄H₁₂

Coronene

coronene

1318

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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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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