CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T) /6-31+G**

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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	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	K	Potassium atom	²S	K_h
18	LiH	Lithium Hydride	¹Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	Ca	Calcium atom	¹S	K_h
27	Zn	Zinc atom	¹S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	CaH	Calcium monohydride	²Σ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Ga	Gallium atom	²P
42	Ga^-	Gallium atom anion	³P	O_h
43	Ga⁺	Gallium atom cation	¹S
44	BH	Boron monohydride	¹Σ	C_∞v
45	AlH	aluminum monohydride	¹Σ	C_∞v
46	GaH	Gallium monohydride	¹Σ	C_∞v
47	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
48	BH₂	boron dihydride	²A₁	C_2v
49	AlH₂	aluminum dihydride	²A₁	C_2v
50	BH₃	boron trihydride	¹A₁^'	D_3h
51	BH₃⁺	boron trihydride cation	²B₂	C_2v
52	BH₃⁺	boron trihydride cation		C_2v
53	AlH₃	aluminum trihydride	¹A₁^'	D_3h
54	AlH₃^-	aluminum trihydride anion		C_3v
55	BH₄^-	borohydride anion	¹A₁	T_d
56	C	Carbon atom	³P₀	K_h
57	C	Carbon atom	³P₁	K_h
58	C⁺	Carbon atom cation	²P	K_h
59	Si	Silicon atom	³P	K_h
60	Si	Silicon atom	¹S	K_h
61	Si^-	Silicon atom anion	⁴S	K_h
62	Si⁺	Silicon atom cation	²P	K_h
63	Ge	Germanium atom	³P	K_h
64	Ge^-	Germanium anion	⁴S	K_h
65	Ge⁺	Germanium cation	²P	K_h
66	CH	Methylidyne	²Π_1/2	C_∞v
67	SiH	Silylidyne	²Π	C_∞v
68	GeH	germylidene	²Π	C_∞v
69	CH₂	Methylene	³B₁	C_2v
70	CH₂^-	methylene anion	²B₁	C_2v
71	SiH₂	silicon dihydride	¹A₁	C_2v
72	SiH₂	silicon dihydride	³B₁	C_2v
73	GeH₂	germylene	¹A₁	C_2v
74	CH₃	Methyl radical	²A₁	D_3h
75	CH₃⁺	methyl cation	¹A₁^'	D_3h
76	SiH₃	Silyl radical	²A₁	C_3v
77	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
78	GeH₃	Germyl radical	²A₁	C_3v
79	GeH₃⁺	germyl cation	¹A₁^'	D_3h
80	CH₄	Methane	¹A₁	T_d
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 cation	³P	K_h
87	P	Phosphorus atom	⁴S	K_h
88	V⁺	Vanadium atom cation	⁵D	K_h
89	As	Arsenic atomic	⁴S	K_h
90	As^-	Arsenic anion	³P	K_h
91	As⁺	Arsenic cation	³P	K_h
92	NH	Imidogen	³Σ^-	C_∞v
93	PH	phosphorus monohydride	³Σ^-	C_∞v
94	AsH	Arsenic monohydride	³Σ	C_∞v
95	ND₂	Amidogen-d2	²B₁	C_2v
96	NH₂	Amino radical	²B₁	C_2v
97	NH₂⁺	Amino cation	³B₁	C_2v
98	NH₂⁺	Amino cation	¹A₁	C_2v
99	PH₂	Phosphino radical	²B₁	C_2v
100	AsH₂	Arsenic dihydride	²A₁	C_2v
101	ND₃	Ammonia-d3	¹A₁	C_3v
102	NH₃	Ammonia	¹A₁	C_3v
103	PH₃	Phosphine	¹A₁	C_3v
104	PH₃⁺	Phosphine cation	²A₁	C_3v
105	AsH₃	Arsine	¹A₁	C_3v
106	AsH₃⁺	Arsine cation	²A₁	C_3v
107	AsH₄⁺	Arsonium
108	NH₄	Ammonium radical
109	NH₄⁺	ammonium cation	¹A₁	T_d
110	PH₄	Phosphoranyl radical
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	Se	Selenium atom	³P	K_h
116	Se^-	Selenium atom anion	²P	K_h
117	Se⁺	Selenium atom cation	⁴S	K_h
118	DO	Hydroxyl-d	²Π	C_∞v
119	OH	Hydroxyl radical	²Π	C_∞v
120	OH^-	hydroxide anion	¹Σ	C_∞v
121	OH⁺	hydoxyl cation	³Σ	C_∞v
122	DS	Mercapto-d	²Π	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 cation	⁵Σ	C_∞v
127	HSe	Selenium monohydride	²Π	C_∞v
128	HSe^-	selenium monohydride anion	¹Σ	C_∞v
129	HSe⁺	selenium monohydride cation	³Σ	C_∞v
130	D₂O	Deuterium oxide	¹A₁	C_2v
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	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
137	H₂S	Hydrogen sulfide	¹A₁	C_2v
138	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
139	H₂Se	Hydrogen selenide	¹A₁	C_2v
140	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
141	H₃O⁺	hydronium cation	¹A₁	C_3v
142	H₃S⁺	Sulfonium cation	¹A₁	C_3v
143	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
144	F	Fluorine atom	²P	K_h
145	F^-	Fluorine atom anion	¹S	K_h
146	F⁺	Fluorine atom cation	³S	K_h
147	F⁺	Fluorine atom cation	¹D	K_h
148	Cl	Chlorine atom	²P	K_h
149	Cl^-	Chlorine atom anion	¹S	K_h
150	Cl⁺	Chlorine atom cation	³P	K_h
151	Cl⁺	Chlorine atom cation	¹D	K_h
152	Br	Bromine atom	²P	K_h
153	Br^-	Bromine atom anion	¹S	K_h
154	Br⁺	Bromine atom cation	³P	K_h
155	DF	Hydrofluoric acid-d	¹Σ	C_∞v
156	HF	Hydrogen fluoride	¹Σ	C_∞v
157	HF^-	hydrogen fluoride anion	²Σ	C_∞v
158	HF⁺	hydrogen fluoride cation	²Π	C_∞v
159	DCl	Hydrochloric acid-d	¹Σ	C_∞v
160	HCl	Hydrogen chloride	¹Σ	C_∞v
161	HCl^-	hydrogen chloride anion	²Σ	C_∞v
162	HCl⁺	hydrogen chloride cation	²Π	C_∞v
163	HBr	hydrogen bromide	¹Σ	C_∞v
164	HBr^-	hydrogen bromide anion	²Σ	C_∞v
165	HBr⁺	hydrogen bromide cation	²Π	C_∞v
166	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
167	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
168	Ne	Neon atom	¹S	K_h
169	Ne	Neon atom
170	Ne⁺	Neon atom cation	²P	K_h
171	Ar	Argon atom	¹S	K_h
172	Kr	Krypton atom	¹S	K_h
173	Kr⁺	Krypton cation	²P	K_h
174	HeLi⁺	Helium Lithium cation
175	ArH⁺	Argon hydride cation	¹Σ	C_∞v
176	KrH⁺	Protonated Krypton	¹Σ	C_∞v
177	Li₂	Lithium diatomic	¹Σ_g	D_∞v
178	NaLi	lithium sodium	¹Σ	C_∞v
179	Na₂	Sodium diatomic	¹Σ_g	D_∞h
180	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
181	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
182	LiAl	Lithium Aluminum
183	NaAl	Sodium aluminum	¹Σ	C_∞v
184	HBBH	Diborane(2)	³Σ_G	D_∞h
185	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
186	B₂H₆	Diborane	¹A_g	D_2h
187	B₂H₆⁺	Diborane cation
188	CaC	Calcium monocarbide
189	BSi	Boron silicide	⁴Σ	C_∞v
190	BSi	Boron silicide	²Σ	C_∞v
191	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
192	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
193	Si₂	Silicon diatomic	³Σ_g	D_∞h
194	GeC	Germanium monocarbide	¹Σ	C_∞v
195	SiGe	Silicon Germanium
196	C₂H	Ethynyl radical	²Σ	C_∞v
197	C₂H^-	Ethynyl anion	¹Σ	C_∞v
198	C₂H₂	Acetylene	¹Σ_g	D_∞h
199	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
200	C₂H₂⁺	acetylene cation
201	CCH₂	vinylidene	¹A₁	C_2v
202	CCH₂	vinylidene	³B₂	C_2v
203	H₂CC^-	vinylidene anion
204	HCCH^-	acetylene anion
205	HCCH^-	acetylene anion
206	Si₂H₂	disilyne
207	Si₂H₂	disilyne
208	Si₂H₂	disilyne
209	Si₂H₂	disilyne
210	CH₃Li	methyl lithium	¹A₁	C_3v
211	CuCH₃	monomethyl copper	¹A₁	C_3v
212	C₂H₃	vinyl	²A^'	C_s
213	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
214	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
215	C₂H₄	Ethylene	¹A_g	D_2h
216	C₂H₄⁺	Ethylene cation	²B₃	D₂
217	Si₂H₄	Disilene
218	Si₂H₄	Disilene
219	Si₂H₄	Disilene
220	C₂H₅	Ethyl radical	²A^'	C_s
221	C₂H₆	Ethane	¹A_1g	D_3d
222	Si₂H₆	disilane	¹E_u	D_3d
223	LiN	Lithium Nitride	³Σ	C_∞v
224	LiP	Lithium monophosphide
225	LiP	Lithium monophosphide
226	MgN	Magnesium Nitride
227	MgN	Magnesium Nitride
228	GaAs	Gallium arsenide	³Π
229	GaAs	Gallium arsenide	¹Σ
230	CN	Cyano radical	²Σ	C_∞v
231	CP	Carbon monophosphide	²Σ	C_∞v
232	SiN	Silicon nitride	²Σ	C_∞v
233	SiP	Silicon monophosphide	²Π	C_∞v
234	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
235	N₂	Nitrogen diatomic
236	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
237	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
238	PN	Phosphorus mononitride	¹Σ	C_∞v
239	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
240	HCN	Hydrogen cyanide	¹Σ	C_∞v
241	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
242	HNC⁺	hydrogen isocyanide cation
243	HCP⁺	Phosphaethyne cation
244	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
245	LiNH₂	lithium amide
246	HBNH	Boranimine	¹Σ	C_∞v
247	H₂NN	Isodiazene
248	N₂H₂	(E)-diazene	¹A_g	C_2h
249	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
250	CH₂NH	Methanimine	¹A^'	C_s
251	CH₂NH⁺	Methanimine cation
252	CHNH₂	aminomethylene
253	CHNH₂⁺	Aminocarbene cation
254	BH₂NH₂	Boranamine
255	N₂H₄	Hydrazine	¹A	C₂
256	CH₃NH₂	methyl amine	¹A^'	C_s
257	SiH₃NH₂	Silane, amino
258	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
259	BH₃PH₃	borane phosphine
260	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
261	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
262	N₂H₇⁺	ammonia ammonium dimer
263	LiSe	Lithium monoselenide
264	BeS	beryllium sulfide	¹Σ	C_∞v
265	MgO	magnesium oxide	¹Σ⁺	C_∞v
266	CaO	Calcium monoxide	¹Σ	C_∞v
267	MgS	magnesium sulfide	¹Σ	C_∞v
268	CaS	Calcium sulfide	¹Σ	C_∞v
269	BO	boron monoxide	²Σ	C_∞v
270	AlO	Aluminum monoxide	²Σ	C_∞v
271	BS	boron sulfide	²Σ	C_∞v
272	AlS	Aluminum sulfide	²Σ	C_∞v
273	GaO	Gallium monoxide	²Σ	C_∞v
274	GaS	Gallium monosulfide
275	CO	Carbon monoxide	¹Σ	C_∞v
276	CO^-	carbon monoxide anion	²Π	C_∞v
277	CO⁺	carbon monoxide cation	²Σ	C_∞v
278	CS	carbon monosulfide	¹Σ	C_∞v
279	SiO	Silicon monoxide	¹Σ	C_∞v
280	SiS	silicon monosulfide	¹Σ	C_∞v
281	CSe	Carbon monoselenide	¹Σ	C_∞v
282	GeO	Germanium monoxide	¹Σ	C_∞v
283	SiSe	Silicon Monoselenide
284	SiSe⁺	Silicon Monoselenide cation
285	GeSe	Germanium monoselenide
286	NO	Nitric oxide	²Π	C_∞v
287	NO^-	nitric oxide anion	³Σ	C_∞v
288	NO⁺	nitric oxide cation	¹Σ	C_∞v
289	PO	Phosphorus monoxide	²Π	C_∞v
290	PS	phosphorus sulfide	²Σ	C_∞v
291	NSe	Nitrogen monoselenide	²Π	C_∞v
292	AsS	Arsenic monosulfide	²Π	C_∞v
293	PSe	Phosphorus monoselenide	²Π	C_∞v
294	AsSe	Arsenic monoselenide	²Π	C_∞v
295	O₂	Oxygen diatomic	³Σ_g	D_∞h
296	O₂^-	oxygen diatomic anion	²Π	D_∞h
297	O₂^--	dioxygen dianion
298	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
299	SO	Sulfur monoxide	³Σ	C_∞v
300	SO	Sulfur monoxide	¹Σ	C_∞v
301	SO⁺	sulfur monoxide cation	²Π	C_∞v
302	S₂	Sulfur diatomic	³Σ_g	D_∞h
303	SeO	Selenium monoxide	³Σ	C_∞v
304	SeS	Selenium monosulfide	³Σ	C_∞v
305	Se₂	Selenium diatomic	³Σ_g	D_∞h
306	LiOH	lithium hydroxide	¹Σ	C_∞v
307	NaOH	sodium hydroxide	¹Σ	C_∞v
308	KOH	Potassium hydroxide	¹Σ	C_∞v
309	BeOH	beryllium monohydroxide	²A^'	C_s
310	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
311	HBO	Boron hydride oxide	¹Σ	C_∞v
312	HBS	hydrogen boron sulfide	¹Σ	C_∞v
313	COH	Hydroxymethylidyne
314	HCO	Formyl radical	²A^'	C_s
315	HCO^-	formyl anion	¹A^'	C_s
316	HCO⁺	Formyl cation	¹Σ	C_∞v
317	HCS	Thioformyl radical	²A^'	C_s
318	HNO	Nitrosyl hydride	¹A^'	C_s
319	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
320	HO₂⁺	Hydroperoxy cation	³A^"	C_s
321	HSO⁺	Sulfur Monoxide, S-protonated
322	SOH	Sulfur Hydroxide
323	SOH⁺	Sulfur Monoxide, protonated
324	H₂CO	Formaldehyde	¹A₁	C_2v
325	H₂CO^-	formaldehyde anion	²A^'	C_s
326	H₂CO^-	formaldehyde anion
327	H₂CO⁺	formaldehyde cation	²B₂	C_2v
328	H₂CS	Thioformaldehyde	¹A₁	C_2v
329	H₂CS^-	thioformaldehyde anion
330	H₂CS^-	thioformaldehyde anion
331	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
332	H₂CSe	Selenoformaldehyde
333	H₂O₂	Hydrogen peroxide	¹A	C₂
334	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
335	H₂OO	water oxide
336	HOSH	hydrogen thioperoxide
337	H₂S₂	Disulfane	¹A	C₂
338	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
339	H₂Se₂	hydrogen diselenide
340	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
341	CH₃O^-	methoxy anion	¹A₁	C_3v
342	NH₂OH	hydroxylamine	¹A^'	C_s
343	NH₂OH⁺	Hydroxylamine cation
344	NH₂SH	Thiohydroxylamine
345	NH₂SH	Thiohydroxylamine
346	NH₃S	sulfidoazane
347	CH₃OH	Methyl alcohol	¹A^'	C_s
348	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
349	CH₃SH	Methanethiol	¹A^'	C_s
350	SiH₃OH	silanol
351	NH₂OH₂⁺	protonated hydroxylamine
352	NH₃OH⁺	N-protonated hydroxylamine
353	H₂OH₂O	water dimer	¹A^'	C_s
354	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
355	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
356	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
357	LiF	lithium fluoride	¹Σ	C_∞v
358	LiCl	lithium chloride	¹Σ	C_∞v
359	NaF	sodium fluoride	¹Σ	C_∞v
360	NaF⁺	sodium fluoride cation	²Σ	C_∞v
361	CuF	Copper monofluoride	¹Σ	C_∞v
362	LiBr	Lithium Bromide	¹Σ	C_∞v
363	CuCl	Copper monochloride	¹Σ	C_∞v
364	NaBr	Sodium Bromide	¹Σ	C_∞v
365	LiF⁺	lithium fluoride cation	²Π	C_∞v
366	CaF	Calcium monofluoride	²Σ	C_∞v
367	CaCl	calcium monochloride	²Σ	C_∞v
368	CaBr	Calcium monobromide
369	BF	Boron monofluoride	¹Σ	C_∞v
370	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
371	BCl	boron monochloride	¹Σ	C_∞v
372	GaF	Gallium monofluoride	¹Σ	C_∞v
373	AlBr	Aluminum monobromide
374	GaCl	Gallium monochloride	¹Σ_G	C_∞v
375	GaBr	Gallium monobromide
376	CF	Fluoromethylidyne	²Π	C_∞v
377	SiF	silicon monofluoride	²Π	C_∞v
378	SiCl	Clorosilylidyne	²Π	C_∞v
379	CBr	Carbon monobromide	²Π	C_∞v
380	GeF	Germanium monofluoride	²Π	C_∞v
381	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
382	GeCl	Germanium monochloride	²Π	C_∞v
383	GeCl⁺	Germanium monochloride cation
384	SiBr	Silicon monobromide	²Π	C_∞v
385	SiBr⁺	Silicon monobromide cation
386	NF	nitrogen fluoride	³Σ	C_∞v
387	NCl	nitrogen monochloride	³Σ	C_∞v
388	PF	phosphorus monofluoride	³Σ	C_∞v
389	AsCl	Arsenic monochloride	³Σ	C_∞v
390	PBr	Phosphorus monobromide
391	ClO	Monochlorine monoxide	²Π	C_∞v
392	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
393	SF	Monosulfur monofluoride	²Π	C_∞v
394	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
395	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
396	BrO	Bromine monoxide	²Π	C_∞v
397	BrO⁺	Bromine monoxide cation
398	SBr	Sulfur monobromide radical
399	SBr⁺	Sulfur monobromide cation
400	SeCl	Selenium monochloride	²Π	C_∞v
401	SeBr	Selenium monobromide
402	BrCl	Bromine monochloride	¹Σ	C_∞v
403	F₂	Fluorine diatomic	¹Σ_g	D_∞h
404	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
405	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
406	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
407	ClF⁺	clorine monofluoride cation	²Π	C_∞v
408	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
409	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
410	BrF	Bromine monofluoride	¹Σ	C_∞v
411	Br₂	Bromine diatomic	¹Σ_g	D_∞h
412	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
413	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
414	HCF	Fluoromethylene	¹A^'	C_s
415	HCF	Fluoromethylene	³A^"	C_s
416	HSiF	fluorosilylene
417	HSiCl	Chlorosilylene
418	HSiBr	monobromosilylene
419	HOF	Hypofluorous acid	¹A^'	C_s
420	HOCl	hypochlorous acid	¹A^'	C_s
421	HOCl⁺	hypochlorous acid cation
422	F₂H⁺	Fluorine, protonated	¹A^'	C_s
423	ClFH⁺	Chlorine fluoride, F-protonated
424	FClH⁺	Chlorine fluoride, Cl-protonated
425	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
426	CH₂Br	bromomethyl radical
427	CH₂F	fluoromethyl radical	²A	C_s
428	CH₂F⁺	fluoromethyl cation
429	CH₂Cl⁺	chloromethyl cation
430	CH₂Cl	chloromethyl radical	²A^'	C_s
431	CH₂Cl	chloromethyl radical	²B₁	C_2v
432	NH₂Cl	chloramine	¹A^'	C_s
433	CH₃F⁺	methyl fluoride cation
434	CH₃F	Methyl fluoride	¹A₁	C_3v
435	CH₃Cl	Methyl chloride	¹A₁	C_3v
436	SiH₃F	monofluorosilane	¹A₁	C_3v
437	SiH₃Cl	chlorosilane	¹A₁	C₁
438	CH₃Br	methyl bromide	¹A₁	C_3v
439	GeH₃F	monofluorogermane
440	GeH₃Cl	monochlorogermane
441	SiH₃Br	bromosilane	¹A₁	C_3v
442	NH₃Cl⁺	protonated monochloroammonia
443	CH₃ClH⁺	methyl chloride, protonated
444	NH₄Cl	Ammonium chloride
445	LiNe⁺	Lithium Neon cation
446	Ar₂	Argon diatomic	¹S_g	D_∞h
447	C₃	carbon trimer	¹Σ_g	D_∞h
448	C₃	carbon trimer	¹A₁	C_2v
449	SiC₂	Silicon dicarbide
450	C₃H₄	cyclopropene	¹A₁	C_2v
451	CH₂CCH₂	allene	¹A₁	D_2d
452	CH₃CCH	propyne	¹A^'	C_3v
453	C₃H₅	Allyl radical	²A₂	C_2v
454	C₃H₆	Cyclopropane	¹A₁^'	D_3h
455	CH₂CHCH₃	Propene	¹A^'	C_s
456	C₃H₇	n-Propyl radical	²A^"	C₁
457	C₃H₇⁺	cyclopropane, protonated
458	CH₃CHCH₃	Isopropyl radical	²A	C₂
459	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
460	C₃H₈	Propane	¹A₁	C_2v
461	Si₃H₈	trisilane
462	LiCN	lithium cyanide	¹Σ	C*V LiCN
463	KCN	Potassium cyanide	¹Σ	C_∞v
464	KCN	Potassium cyanide	¹Σ	C_∞v
465	KCN	Potassium cyanide	¹A^'	C_s
466	ZnCN	Zinc monocyanide	²Σ	C_∞v
467	ZnNC	Zinc isocyanide	²Σ	C_∞v
468	AlCN	Aluminum monocyanide
469	AlNC	Aluminum isocyanide
470	CNN	Diazocarbene
471	N₃	azide radical	²Π_g	D_∞h
472	N₃⁺	azide cation	³Σ	C_∞v
473	HN₃	hydrogen azide	¹A^'	C_s
474	HN₃⁺	Hydrazoic acid cation
475	HNCNH	diiminomethane	¹A	C₂
476	HNNNH⁺	1,2-Triazadienium
477	NH₂NN⁺	hydrazoic acid, protonated
478	CH₃CN	Acetonitrile	¹A₁	C_3v
479	CH₃CN^-	acetonitrile anion	²E	C_3v
480	CH₃CN^-	acetonitrile anion	²A^'	C_s
481	CH₃NC	methyl isocyanide	¹A₁	C_3v
482	CHNCH₂	2H-Azirine
483	CHNHCH	1H-Azirine
484	H₂CCNH	Ethenimine
485	H₂CNCH	methyleneaminomethylene
486	HCCNH₂	Ethynamine
487	HCNCH₂⁺	2H-Azirine cation
488	NH₂CNH⁺	cyanamide, cn protonated
489	NH₃CN⁺	cyanamide, amine protonated
490	NHCHNH₂	aminomethanimine	¹A	C₁
491	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
492	CH₃CH₂NH₂	Ethylamine
493	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
494	Li₂O	dilithium oxide	¹Σ_g	D_∞h
495	Na₂O	disodium monoxide	¹Σ_g	Linear
496	Na₂O	disodium monoxide	¹A₁	C_2v
497	Na₂S	Sodium sulfide
498	Na₂S	Sodium sulfide
499	LiO₂	Lithium dioxide
500	NaO₂	Sodium superoxide

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_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

Sodium atom

²S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

Potassium hydride

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

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

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

AlH

aluminum monohydride

¹Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

AlH₂

aluminum dihydride

²A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

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

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

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

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

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

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

³Σ^-

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

ND₂

Amidogen-d2

²B₁

C_2v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

PH₂

Phosphino radical

²B₁

C_2v

100

AsH₂

Arsenic dihydride

²A₁

C_2v

101

ND₃

Ammonia-d3

¹A₁

C_3v

102

NH₃

Ammonia

¹A₁

C_3v

103

PH₃

Phosphine

¹A₁

C_3v

104

PH₃⁺

Phosphine cation

²A₁

C_3v

105

AsH₃

Arsine

¹A₁

C_3v

106

AsH₃⁺

Arsine cation

²A₁

C_3v

107

AsH₄⁺

Arsonium

108

NH₄

Ammonium radical

109

NH₄⁺

ammonium cation

¹A₁

T_d

110

PH₄

Phosphoranyl radical

111

Oxygen atom

³S

K_h

112

O⁺

Oxygen atom cation

⁴S

K_h

113

Sulfur atom

³P

K_h

114

Sulfur atom

115

Selenium atom

³P

K_h

116

Se^-

Selenium atom anion

²P

K_h

117

Se⁺

Selenium atom cation

⁴S

K_h

118

Hydroxyl-d

²Π

C_∞v

119

Hydroxyl radical

²Π

C_∞v

120

OH^-

hydroxide anion

¹Σ

C_∞v

121

OH⁺

hydoxyl cation

³Σ

C_∞v

122

Mercapto-d

²Π

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 cation

⁵Σ

C_∞v

127

HSe

Selenium monohydride

²Π

C_∞v

128

HSe^-

selenium monohydride anion

¹Σ

C_∞v

129

HSe⁺

selenium monohydride cation

³Σ

C_∞v

130

D₂O

Deuterium oxide

¹A₁

C_2v

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

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

137

H₂S

Hydrogen sulfide

¹A₁

C_2v

138

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

139

H₂Se

Hydrogen selenide

¹A₁

C_2v

140

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

141

H₃O⁺

hydronium cation

¹A₁

C_3v

142

H₃S⁺

Sulfonium cation

¹A₁

C_3v

143

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

144

Fluorine atom

²P

K_h

145

F^-

Fluorine atom anion

¹S

K_h

146

F⁺

Fluorine atom cation

³S

K_h

147

F⁺

Fluorine atom cation

¹D

K_h

148

Chlorine atom

²P

K_h

149

Cl^-

Chlorine atom anion

¹S

K_h

150

Cl⁺

Chlorine atom cation

³P

K_h

151

Cl⁺

Chlorine atom cation

¹D

K_h

152

Bromine atom

²P

K_h

153

Br^-

Bromine atom anion

¹S

K_h

154

Br⁺

Bromine atom cation

³P

K_h

155

Hydrofluoric acid-d

¹Σ

C_∞v

156

Hydrogen fluoride

¹Σ

C_∞v

157

HF^-

hydrogen fluoride anion

²Σ

C_∞v

158

HF⁺

hydrogen fluoride cation

²Π

C_∞v

159

DCl

Hydrochloric acid-d

¹Σ

C_∞v

160

HCl

Hydrogen chloride

¹Σ

C_∞v

161

HCl^-

hydrogen chloride anion

²Σ

C_∞v

162

HCl⁺

hydrogen chloride cation

²Π

C_∞v

163

HBr

hydrogen bromide

¹Σ

C_∞v

164

HBr^-

hydrogen bromide anion

²Σ

C_∞v

165

HBr⁺

hydrogen bromide cation

²Π

C_∞v

166

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

167

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

168

Neon atom

¹S

K_h

169

Neon atom

170

Ne⁺

Neon atom cation

²P

K_h

171

Argon atom

¹S

K_h

172

Krypton atom

¹S

K_h

173

Kr⁺

Krypton cation

²P

K_h

174

HeLi⁺

Helium Lithium cation

175

ArH⁺

Argon hydride cation

¹Σ

C_∞v

176

KrH⁺

Protonated Krypton

¹Σ

C_∞v

177

Li₂

Lithium diatomic

¹Σ_g

D_∞v

178

NaLi

lithium sodium

¹Σ

C_∞v

179

Na₂

Sodium diatomic

¹Σ_g

D_∞h

180

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

181

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

182

LiAl

Lithium Aluminum

183

NaAl

Sodium aluminum

¹Σ

C_∞v

184

HBBH

Diborane(2)

³Σ_G

D_∞h

185

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

186

B₂H₆

Diborane

¹A_g

D_2h

187

B₂H₆⁺

Diborane cation

188

CaC

Calcium monocarbide

189

BSi

Boron silicide

⁴Σ

C_∞v

190

BSi

Boron silicide

²Σ

C_∞v

191

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

192

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

193

Si₂

Silicon diatomic

³Σ_g

D_∞h

194

GeC

Germanium monocarbide

¹Σ

C_∞v

195

SiGe

Silicon Germanium

196

C₂H

Ethynyl radical

²Σ

C_∞v

197

C₂H^-

Ethynyl anion

¹Σ

C_∞v

198

C₂H₂

Acetylene

¹Σ_g

D_∞h

199

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

200

C₂H₂⁺

acetylene cation

201

CCH₂

vinylidene

¹A₁

C_2v

202

CCH₂

vinylidene

³B₂

C_2v

203

H₂CC^-

vinylidene anion

204

HCCH^-

acetylene anion

205

HCCH^-

acetylene anion

206

Si₂H₂

disilyne

207

Si₂H₂

disilyne

208

Si₂H₂

disilyne

209

Si₂H₂

disilyne

210

CH₃Li

methyl lithium

¹A₁

C_3v

211

CuCH₃

monomethyl copper

¹A₁

C_3v

212

C₂H₃

vinyl

²A^'

C_s

213

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

214

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

215

C₂H₄

Ethylene

¹A_g

D_2h

216

C₂H₄⁺

Ethylene cation

²B₃

D₂

217

Si₂H₄

Disilene

218

Si₂H₄

Disilene

219

Si₂H₄

Disilene

220

C₂H₅

Ethyl radical

²A^'

C_s

221

C₂H₆

Ethane

¹A_1g

D_3d

222

Si₂H₆

disilane

¹E_u

D_3d

223

LiN

Lithium Nitride

³Σ

C_∞v

224

LiP

Lithium monophosphide

225

LiP

Lithium monophosphide

226

MgN

Magnesium Nitride

227

MgN

Magnesium Nitride

228

GaAs

Gallium arsenide

³Π

229

GaAs

Gallium arsenide

¹Σ

230

Cyano radical

²Σ

C_∞v

231

Carbon monophosphide

²Σ

C_∞v

232

SiN

Silicon nitride

²Σ

C_∞v

233

SiP

Silicon monophosphide

²Π

C_∞v

234

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

235

N₂

Nitrogen diatomic

236

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

237

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

238

Phosphorus mononitride

¹Σ

C_∞v

239

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

240

HCN

Hydrogen cyanide

¹Σ

C_∞v

241

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

242

HNC⁺

hydrogen isocyanide cation

243

HCP⁺

Phosphaethyne cation

244

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

245

LiNH₂

lithium amide

246

HBNH

Boranimine

¹Σ

C_∞v

247

H₂NN

Isodiazene

248

N₂H₂

(E)-diazene

¹A_g

C_2h

249

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

250

CH₂NH

Methanimine

¹A^'

C_s

251

CH₂NH⁺

Methanimine cation

252

CHNH₂

aminomethylene

253

CHNH₂⁺

Aminocarbene cation

254

BH₂NH₂

Boranamine

255

N₂H₄

Hydrazine

¹A

C₂

256

CH₃NH₂

methyl amine

¹A^'

C_s

257

SiH₃NH₂

Silane, amino

258

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

259

BH₃PH₃

borane phosphine

260

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

261

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

262

N₂H₇⁺

ammonia ammonium dimer

263

LiSe

Lithium monoselenide

264

BeS

beryllium sulfide

¹Σ

C_∞v

265

MgO

magnesium oxide

¹Σ⁺

C_∞v

266

CaO

Calcium monoxide

¹Σ

C_∞v

267

MgS

magnesium sulfide

¹Σ

C_∞v

268

CaS

Calcium sulfide

¹Σ

C_∞v

269

boron monoxide

²Σ

C_∞v

270

AlO

Aluminum monoxide

²Σ

C_∞v

271

boron sulfide

²Σ

C_∞v

272

AlS

Aluminum sulfide

²Σ

C_∞v

273

GaO

Gallium monoxide

²Σ

C_∞v

274

GaS

Gallium monosulfide

275

Carbon monoxide

¹Σ

C_∞v

276

CO^-

carbon monoxide anion

²Π

C_∞v

277

CO⁺

carbon monoxide cation

²Σ

C_∞v

278

carbon monosulfide

¹Σ

C_∞v

279

SiO

Silicon monoxide

¹Σ

C_∞v

280

SiS

silicon monosulfide

¹Σ

C_∞v

281

CSe

Carbon monoselenide

¹Σ

C_∞v

282

GeO

Germanium monoxide

¹Σ

C_∞v

283

SiSe

Silicon Monoselenide

284

SiSe⁺

Silicon Monoselenide cation

285

GeSe

Germanium monoselenide

286

Nitric oxide

²Π

C_∞v

287

NO^-

nitric oxide anion

³Σ

C_∞v

288

NO⁺

nitric oxide cation

¹Σ

C_∞v

289

Phosphorus monoxide

²Π

C_∞v

290

phosphorus sulfide

²Σ

C_∞v

291

NSe

Nitrogen monoselenide

²Π

C_∞v

292

AsS

Arsenic monosulfide

²Π

C_∞v

293

PSe

Phosphorus monoselenide

²Π

C_∞v

294

AsSe

Arsenic monoselenide

²Π

C_∞v

295

O₂

Oxygen diatomic

³Σ_g

D_∞h

296

O₂^-

oxygen diatomic anion

²Π

D_∞h

297

O₂^--

dioxygen dianion

298

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

299

Sulfur monoxide

³Σ

C_∞v

300

Sulfur monoxide

¹Σ

C_∞v

301

SO⁺

sulfur monoxide cation

²Π

C_∞v

302

S₂

Sulfur diatomic

³Σ_g

D_∞h

303

SeO

Selenium monoxide

³Σ

C_∞v

304

SeS

Selenium monosulfide

³Σ

C_∞v

305

Se₂

Selenium diatomic

³Σ_g

D_∞h

306

LiOH

lithium hydroxide

¹Σ

C_∞v

307

NaOH

sodium hydroxide

¹Σ

C_∞v

308

KOH

Potassium hydroxide

¹Σ

C_∞v

309

BeOH

beryllium monohydroxide

²A^'

C_s

310

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

311

HBO

Boron hydride oxide

¹Σ

C_∞v

312

HBS

hydrogen boron sulfide

¹Σ

C_∞v

313

COH

Hydroxymethylidyne

314

HCO

Formyl radical

²A^'

C_s

315

HCO^-

formyl anion

¹A^'

C_s

316

HCO⁺

Formyl cation

¹Σ

C_∞v

317

HCS

Thioformyl radical

²A^'

C_s

318

HNO

Nitrosyl hydride

¹A^'

C_s

319

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

320

HO₂⁺

Hydroperoxy cation

³A^"

C_s

321

HSO⁺

Sulfur Monoxide, S-protonated

322

SOH

Sulfur Hydroxide

323

SOH⁺

Sulfur Monoxide, protonated

324

H₂CO

Formaldehyde

¹A₁

C_2v

325

H₂CO^-

formaldehyde anion

²A^'

C_s

326

H₂CO^-

formaldehyde anion

327

H₂CO⁺

formaldehyde cation

²B₂

C_2v

328

H₂CS

Thioformaldehyde

¹A₁

C_2v

329

H₂CS^-

thioformaldehyde anion

330

H₂CS^-

thioformaldehyde anion

331

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

332

H₂CSe

Selenoformaldehyde

333

H₂O₂

Hydrogen peroxide

¹A

C₂

334

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

335

H₂OO

water oxide

336

HOSH

hydrogen thioperoxide

337

H₂S₂

Disulfane

¹A

C₂

338

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

339

H₂Se₂

hydrogen diselenide

340

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

341

CH₃O^-

methoxy anion

¹A₁

C_3v

342

NH₂OH

hydroxylamine

¹A^'

C_s

343

NH₂OH⁺

Hydroxylamine cation

344

NH₂SH

Thiohydroxylamine

345

NH₂SH

Thiohydroxylamine

346

NH₃S

sulfidoazane

347

CH₃OH

Methyl alcohol

¹A^'

C_s

348

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

349

CH₃SH

Methanethiol

¹A^'

C_s

350

SiH₃OH

silanol

351

NH₂OH₂⁺

protonated hydroxylamine

352

NH₃OH⁺

N-protonated hydroxylamine

353

H₂OH₂O

water dimer

¹A^'

C_s

354

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

355

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

356

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

357

LiF

lithium fluoride

¹Σ

C_∞v

358

LiCl

lithium chloride

¹Σ

C_∞v

359

NaF

sodium fluoride

¹Σ

C_∞v

360

NaF⁺

sodium fluoride cation

²Σ

C_∞v

361

CuF

Copper monofluoride

¹Σ

C_∞v

362

LiBr

Lithium Bromide

¹Σ

C_∞v

363

CuCl

Copper monochloride

¹Σ

C_∞v

364

NaBr

Sodium Bromide

¹Σ

C_∞v

365

LiF⁺

lithium fluoride cation

²Π

C_∞v

366

CaF

Calcium monofluoride

²Σ

C_∞v

367

CaCl

calcium monochloride

²Σ

C_∞v

368

CaBr

Calcium monobromide

369

Boron monofluoride

¹Σ

C_∞v

370

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

371

BCl

boron monochloride

¹Σ

C_∞v

372

GaF

Gallium monofluoride

¹Σ

C_∞v

373

AlBr

Aluminum monobromide

374

GaCl

Gallium monochloride

¹Σ_G

C_∞v

375

GaBr

Gallium monobromide

376

Fluoromethylidyne

²Π

C_∞v

377

SiF

silicon monofluoride

²Π

C_∞v

378

SiCl

Clorosilylidyne

²Π

C_∞v

379

CBr

Carbon monobromide

²Π

C_∞v

380

GeF

Germanium monofluoride

²Π

C_∞v

381

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

382

GeCl

Germanium monochloride

²Π

C_∞v

383

GeCl⁺

Germanium monochloride cation

384

SiBr

Silicon monobromide

²Π

C_∞v

385

SiBr⁺

Silicon monobromide cation

386

nitrogen fluoride

³Σ

C_∞v

387

NCl

nitrogen monochloride

³Σ

C_∞v

388

phosphorus monofluoride

³Σ

C_∞v

389

AsCl

Arsenic monochloride

³Σ

C_∞v

390

PBr

Phosphorus monobromide

391

ClO

Monochlorine monoxide

²Π

C_∞v

392

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

393

Monosulfur monofluoride

²Π

C_∞v

394

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

395

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

396

BrO

Bromine monoxide

²Π

C_∞v

397

BrO⁺

Bromine monoxide cation

398

SBr

Sulfur monobromide radical

399

SBr⁺

Sulfur monobromide cation

400

SeCl

Selenium monochloride

²Π

C_∞v

401

SeBr

Selenium monobromide

402

BrCl

Bromine monochloride

¹Σ

C_∞v

403

F₂

Fluorine diatomic

¹Σ_g

D_∞h

404

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

405

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

406

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

407

ClF⁺

clorine monofluoride cation

²Π

C_∞v

408

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

409

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

410

BrF

Bromine monofluoride

¹Σ

C_∞v

411

Br₂

Bromine diatomic

¹Σ_g

D_∞h

412

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

413

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

414

HCF

Fluoromethylene

¹A^'

C_s

415

HCF

Fluoromethylene

³A^"

C_s

416

HSiF

fluorosilylene

417

HSiCl

Chlorosilylene

418

HSiBr

monobromosilylene

419

HOF

Hypofluorous acid

¹A^'

C_s

420

HOCl

hypochlorous acid

¹A^'

C_s

421

HOCl⁺

hypochlorous acid cation

422

F₂H⁺

Fluorine, protonated

¹A^'

C_s

423

ClFH⁺

Chlorine fluoride, F-protonated

424

FClH⁺

Chlorine fluoride, Cl-protonated

425

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

426

CH₂Br

bromomethyl radical

427

CH₂F

fluoromethyl radical

²A

C_s

428

CH₂F⁺

fluoromethyl cation

429

CH₂Cl⁺

chloromethyl cation

430

CH₂Cl

chloromethyl radical

²A^'

C_s

431

CH₂Cl

chloromethyl radical

²B₁

C_2v

432

NH₂Cl

chloramine

¹A^'

C_s

433

CH₃F⁺

methyl fluoride cation

434

CH₃F

Methyl fluoride

¹A₁

C_3v

435

CH₃Cl

Methyl chloride

¹A₁

C_3v

436

SiH₃F

monofluorosilane

¹A₁

C_3v

437

SiH₃Cl

chlorosilane

¹A₁

C₁

438

CH₃Br

methyl bromide

¹A₁

C_3v

439

GeH₃F

monofluorogermane

440

GeH₃Cl

monochlorogermane

441

SiH₃Br

bromosilane

¹A₁

C_3v

442

NH₃Cl⁺

protonated monochloroammonia

443

CH₃ClH⁺

methyl chloride, protonated

444

NH₄Cl

Ammonium chloride

445

LiNe⁺

Lithium Neon cation

446

Ar₂

Argon diatomic

¹S_g

D_∞h

447

C₃

carbon trimer

¹Σ_g

D_∞h

448

C₃

carbon trimer

¹A₁

C_2v

449

SiC₂

Silicon dicarbide

450

C₃H₄

cyclopropene

¹A₁

C_2v

451

CH₂CCH₂

allene

¹A₁

D_2d

452

CH₃CCH

propyne

¹A^'

C_3v

453

C₃H₅

Allyl radical

²A₂

C_2v

454

C₃H₆

Cyclopropane

¹A₁^'

D_3h

455

CH₂CHCH₃

Propene

¹A^'

C_s

456

C₃H₇

n-Propyl radical

²A^"

C₁

457

C₃H₇⁺

cyclopropane, protonated

458

CH₃CHCH₃

Isopropyl radical

²A

C₂

459

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

460

C₃H₈

Propane

¹A₁

C_2v

461

Si₃H₈

trisilane

462

LiCN

lithium cyanide

¹Σ

C*V LiCN

463

KCN

Potassium cyanide

¹Σ

C_∞v

464

KCN

Potassium cyanide

¹Σ

C_∞v

465

KCN

Potassium cyanide

¹A^'

C_s

466

ZnCN

Zinc monocyanide

²Σ

C_∞v

467

ZnNC

Zinc isocyanide

²Σ

C_∞v

468

AlCN

Aluminum monocyanide

469

AlNC

Aluminum isocyanide

470

CNN

Diazocarbene

471

N₃

azide radical

²Π_g

D_∞h

472

N₃⁺

azide cation

³Σ

C_∞v

473

HN₃

hydrogen azide

¹A^'

C_s

474

HN₃⁺

Hydrazoic acid cation

475

HNCNH

diiminomethane

¹A

C₂

476

HNNNH⁺

1,2-Triazadienium

477

NH₂NN⁺

hydrazoic acid, protonated

478

CH₃CN

Acetonitrile

¹A₁

C_3v

479

CH₃CN^-

acetonitrile anion

²E

C_3v

480

CH₃CN^-

acetonitrile anion

²A^'

C_s

481

CH₃NC

methyl isocyanide

¹A₁

C_3v

482

CHNCH₂

2H-Azirine

483

CHNHCH

1H-Azirine

484

H₂CCNH

Ethenimine

485

H₂CNCH

methyleneaminomethylene

486

HCCNH₂

Ethynamine

487

HCNCH₂⁺

2H-Azirine cation

488

NH₂CNH⁺

cyanamide, cn protonated

489

NH₃CN⁺

cyanamide, amine protonated

490

NHCHNH₂

aminomethanimine

¹A

C₁

491

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

492

CH₃CH₂NH₂

Ethylamine

493

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

494

Li₂O

dilithium oxide

¹Σ_g

D_∞h

495

Na₂O

disodium monoxide

¹Σ_g

Linear

496

Na₂O

disodium monoxide

¹A₁

C_2v

497

Na₂S

Sodium sulfide

498

Na₂S

Sodium sulfide

499

LiO₂

Lithium dioxide

500

NaO₂

Sodium superoxide

501

NCO

isocyanato radical

²Π

C_∞v

502

N₂O

Nitrous oxide

¹Σ

C_∞v

503

CO₂

Carbon dioxide

¹Σ_g

D_∞h

504

OCS

Carbonyl sulfide

¹Σ

C_∞v

505

CS₂

Carbon disulfide

¹Σ_g

D_∞h

506

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

507

OCSe

Carbonyl selenide

¹Σ

C_∞v

508

SCSe

Carbon sulfide selenide

509

NO₂

Nitrogen dioxide

²A₁

C_2v

510

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

511

NSO

sulfinyl amidogen

512

SNO

Nitrogen oxide sulfide

513

O₃

Ozone

¹A₁

C_s

514

SO₂

Sulfur dioxide

¹A₁

C_2v

515

SSO

Disulfur monoxide

¹A^'

C_s

516

S₃

Sulfur trimer

¹A₁

C_2v

517

S₃

Sulfur trimer

518

SeO₂

Selenium dioxide

¹A₁

C_2v

519

HCCO

ketenyl radical

²Π

C_∞v

520

HCCO

ketenyl radical

²A^"

C_s

521

HCNO

fulminic acid

¹Σ

C_∞v

522

HNCS

Isothiocyanic acid

523

HSCN

thiocyanic acid

¹A^'

C_s

524

HOCO

Hydrocarboxyl radical

¹A^'

cis

525

HOCO

Hydrocarboxyl radical

¹A^'

trans

526

O₃H⁺

protonated ozone

¹A^'

C_s

527

O₃H⁺

protonated ozone

528

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

529

C₂H₂O

Oxirene

¹A₁

C_2v

530

CH₂CO

Ketene

¹A₁

C_2v

531

CH₂CS

Thioketene

532

Be(OH)₂

Beryllium hydroxide

533

Be(OH)₂

Beryllium hydroxide

534

CH₂O₂

Dioxirane

¹A₁

C_2v

535

H₂COO

Dioxymethyl radical

²A^'

C_s

536

H₂COO⁺

dioxymethyl cation

²A^'

C_s

537

HCOOH

Formic acid

¹A^'

C_s

538

HCOOH

Formic acid

539

BH₃CO

Borane carbonyl

¹A₁

C_3v

540

CH₂COH⁺

ketene, protonated

541

CH₃CO

Acetyl radical

²A^'

C_s

542

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

543

CHSNH₂

thioformamide

544

NHCHSH

Methanimidothioic acid

545

C₂H₄O

Ethylene oxide

¹A₁

C_2v

546

C₂H₄O⁺

ethylene oxide cation

547

CH₃CHO

Acetaldehyde

¹A^'

C_s

548

CH₃CHO⁺

acetaldehyde cation

549

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

550

C₂H₄S

Thiirane

¹A₁

C_2v

551

CH₂CHSH

Ethenethiol

552

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

553

NH₂CHOH⁺

Formamide, O-protonated

554

CH₃SSH

Hydrogen methyl disulfide

555

HSCH₂SH

Methanedithiol

556

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

557

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

558

NH₂CH₂OH

aminomethanol

559

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

560

CH₃CH₂SH

ethanethiol

¹A^'

C_s

561

CH₃CH₂SH

ethanethiol

¹A

C₁

562

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

563

CH₃SCH₃⁺

dimethyl sulfide cation

564

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

565

H₂OCH₃OH

water methanol dimer

¹A

C₁

566

CNF

iso cyanogen fluoride

¹Σ

C_∞v

567

ClCN

chlorocyanogen

¹Σ

C_∞v

568

BrCN

Cyanogen bromide

¹Σ

C_∞v

569

FBO

Boron monofluoride monoxide

570

BeBr₂

Beryllium bromide

571

CaBr₂

Calcium dibromide

572

CaF₂

Calcium difluoride

¹Σ_g

C_2v

573

BF₂

Boron difluoride radical

²A₁

C_2v

574

FNO

Nitrosyl fluoride

¹A^'

C_s

575

ClNO

Nitrosyl chloride

¹A^'

C_s

576

FNS

Thionitrosyl fluoride

¹A^'

C_s

577

FSN

Thiazyl fluoride

¹A^'

C_s

578

OPCl

Phosphorus oxychloride

579

CF₂

Difluoromethylene

¹A₁

D_∞h

580

CFCl

chlorofluoromethylene

¹A^'

C_s

581

SiF₂

Silicon difluoride

¹A₁

C_2v

582

GeCl₂

Germanium dichloride

¹A₁

C_2v

583

CBr₂

dibromomethylene

¹A₁

C_2v

584

CBr₂

dibromomethylene

³B₁

C_2v

585

FOO⁺

Fluorine dioxide cation

586

OClO

Chlorine dioxide

²B₁

D_∞h

587

OClO^-

Chlorine dioxide anion

¹A^'

C_s

588

ClSO

Sulfur chloride oxide

²A^"

C_s

589

BrOO

Bromine dioxide

590

PF₂

Phosphorus difluoride

591

PF₂⁺

Phosphorus difluoride cation

592

FClO

chlorosyl fluoride

¹A^'

C_s

593

ClOF

Chlorine hypofluorite

¹A^'

C_s

594

SF₂

sulfur difluoride

¹A₁

C_2v

595

SeF₂

Selenium difluoride

596

SeCl₂

Selenium Dichloride

597

SBr₂

Sulfur dibromide

598

SeBr₂

Selenium dibromide

599

Br₃^-

tribromide anion

600

SFCl

Sulfur chloride fluoride

601

HCCF

Fluoroacetylene

¹Σ

C_∞v

602

HCCBr

bromoacetylene

¹Σ

C_∞v

603

CHF₂

difluoromethyl radical

²A

C_s

604

CHF₂⁺

difluoromethyl cation

605

CHFCl

Chlorofluoromethyl radical

606

CHFCl⁺

Chlorofluoromethyl cation

607

CHCl₂⁺

dichloromethyl cation

608

CHBr₂

dibromomethyl radical

609

NHF₂

difluoramine

610

NHCl₂

dichloroamine

611

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

612

SiH₂F₂

difluorosilane

613

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

614

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

615

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

616

CH₂Br₂

dibromomethane

¹A₁

C_2v

617

CH₃MgBr

Methyl Magnesium Bromide

618

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

619

CH₂FOH

fluoromethanol

620

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

621

CHClCH₃

1-chloroethyl radical

²A

C₁

622

C₂H₅Br

Ethyl bromide

¹A^'

C_s

623

C₄

Carbon tetramer

³Σ_g

D_∞h

624

C₄

Carbon tetramer

625

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

626

C₄H₄

Tetrahedrane

627

H₂CCCCH₂

Butatriene

¹A_g

D_2h

628

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

629

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

630

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

631

As₄

Arsenic tetramer

¹A₁

T_d

632

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

633

H₂CNCN

cyanamide, methylene

634

HNCCNH

Ethenediimine

635

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

636

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

637

C₂H₅CN

ethyl cyanide

¹A^'

C_s

638

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

639

H₂NCHCHNH₂

diaminoethylene

640

CH₇N₃

triaminomethane

641

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

642

N(SiH₃)₃

trisilylamine

643

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

644

(CH₃)₃NH⁺

protonated trimethyl amine

645

Na₂O₂

disodium dioxide

646

K₂O₂

dipotassium dioxide

647

ONNO

NO dimer

¹A_g

trans C2H

648

ONNO

NO dimer

¹A₁

cis C2V

649

S₂N₂

Disulfur dinitride

¹A_G

D_2h

650

CS₃^--

Carbonotrithioate

651

SO₃

Sulfur trioxide

¹A₁^'

D_3h

652

SO₃^--

Sulfate dianion

653

S₄

Sulfur tetramer

654

S₄

Sulfur tetramer

655

S₄

Sulfur tetramer

656

HNO₃

Nitric acid

¹A^'

C_s

657

C₃H₂O

Propadienal

658

C₃H₂O

Propadienal

659

C₂H₂O₂

Ethanedial

¹A_g

C_2h

660

CH₃NCO

methylisocyante

661

HOCH₂CN

cyanomethanol

662

CH₃NO₂

Methane, nitro-

¹A^'

C_s

663

H₃AlO₃

Aluminum hydroxide

664

CH₂CHCHO

Acrolein

¹A^'

C_s

665

CH₂CHCHO

Acrolein

666

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

667

HCOOHH₂O

Formic acid water dimer

¹A

C₁

668

CH₂C(OH)NH₂

1-amino vinyl alchohol

669

CH₃C(OH)=NH

Ethaninidic acid

670

CH₃CSNH₂

Ethanethioamide

671

C₃H₅OH

Cyclopropanol

¹A

C₁

672

C₃H₆O

Acetone enol

¹A^'

C_s

673

CH₃CH₂CHO

Propanal

¹A^'

C_s

674

C₃H₇OH

1-Propanol

675

Li₂F₂

Lithium fluoride dimer

676

FNO₂

Nitryl fluoride

¹A₁

C_2v

677

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

678

CF₂O

Carbonic difluoride

¹A₁

C_2v

679

CF₂O⁺

Carbonic difluoride cation

680

BF₃

Borane, trifluoro-

¹A^'

D_3h

681

BF₃⁺

boron trifluoride cation

682

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

683

BClF₂

Chlorodifluoroborane

684

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

685

BCl₃⁺

Boron Trichloride cation

686

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

687

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

688

CF₂Cl

difluorochloromethyl radical

689

CFCl₂

dichlorofluoromethyl radical

690

CBr₃

tribromomethyl radical

691

ClO₂F

Chloryl fluoride

¹A^'

C_s

692

ClOOCl

Dichlorine dioxide

¹A

C₂

693

SSCl₂

Thiothionyl chloride

694

NF₃

Nitrogen trifluoride

¹A₁

C_3v

695

NCl₃

nitrogen trichloride

¹A₁

C_3v

696

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

697

HClO₃

Chloric Acid

¹A^'

C_s

698

HClO₃

Chloric Acid

¹A

C₁

699

CHF₃

Methane, trifluoro-

¹A₁

C_3v

700

SiHF₃

trifluorosilane

701

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

702

CHFClBr

fluorochlorobromomethane

¹A

C₁

703

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

704

CHBr₂F

dibromofluoromethane

705

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

706

AsF₃H⁺

Arsenic trifluoride, protonated

707

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

708

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

709

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

710

CHBrCHBr

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

711

CHBrCHBr

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

712

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

713

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

714

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

715

CH₂BrCH₂Cl

1-bromo-2-chloroethane

716

CH₂BrCH₂Cl

1-bromo-2-chloroethane

717

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

718

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

719

CH₂CHCH₂F

Allyl Fluoride

720

CH₂CHCH₂F

Allyl Fluoride

721

CH₃CHCHF

trans-1-Fluoro-1-propene

722

CH₂FCH₂OH

2-fluoroethanol

723

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

724

CH₂FCH₂CH₃

1-Fluoropropane

725

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

726

B₅H₉

pentaborane9

727

C₅H₄

pentatetraene

728

C₅H₆

Propellane

¹A₁

D_3h

729

C₅H₈

Bicyclo[1.1.1]pentane

730

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

731

C₄H₅N

Pyrrole

¹A₁

C_2v

732

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

733

B₂O₃

diboron trioxide

734

B₂O₃

diboron trioxide

735

CaCO₃

Calcium Carbonate

¹A₁

C_2v

736

CHOOCHO

diformyl ether

737

C₃H₃NS

Thiazole

738

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

739

C₄H₄Se

selenophene

740

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

741

CH₂CHSCHCH₂

Divinyl sulfide

742

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

743

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

744

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

745

C₄H₁₀O

Methyl propyl ether

¹A

C₁

746

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

747

C₄H₉SH

1-Butanethiol

748

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

749

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

750

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

751

CBrCl₂F

bromodichlorofluoromethane

752

CBr₂ClF

dibromochlorofluoromethane

753

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

754

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

755

CBr₄

Carbon tetrabromide

¹A₁

T_d

756

SiBr₄

Silicon tetrabromide

¹A₁

T_d

757

GeBr₄

Germanium tetrabromide

758

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

759

SeF₄

Selenium tetrafluoride

760

SCl₄

Sulfur tetrachloride

761

HClO₄

perchloric acid

¹A

C_s

762

CH₂ClCCCl

1,3-dichloropropyne

763

CHCl₂CCH

3,3-dichloropropyne

764

CHCl₂CHO

dichloroacetaldehyde

765

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

766

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

767

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

768

CH₂FCH₂CH₂F

1,3-difluoropropane

769

C₂H₂N₂O

Furazan

770

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

771

C₆H₆

Prismane

772

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

773

C₆H₆

Benzvalene

¹A₁

C_2v

774

C₆H₆

Dewar Benzene

775

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

776

N₃P₃

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

777

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

778

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

779

C₃H₂O₃

vinylene carbonate

780

C₅H₆O

2H-Pyran

781

C₅H₆O

Pentadienal

782

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

783

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

784

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

785

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

786

C₄F₂

difluorobutadiyne

787

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

788

C₂ClF₃

Ethene, chlorotrifluoro-

789

C₂Br₄

tetrabromoethene

790

SiF₅^-

silicon pentafluoride anion

791

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

792

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

793

CHCl₂CHCl₂

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

794

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

795

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

796

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

797

CH(CN)₃

tricyanomethane

798

HN=C=C(CN)₂

Dicyanoketenimine

799

C₇H₁₀

Norbornene

800

F₂CCCF₂

tetrafluoroallene

801

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

802

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

803

S₄N₄

Tetrasulfur tetranitride

804

C₆H₅CHO

benzaldehyde

¹A^'

C_s

805

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

806

C₆H₄Cl₂

1,4-dichlorobenzene

807

C₆H₅NO

nitrosobenzene

¹A^'

C_s

808

C₃F₆

hexafluoropropene

809

C₈H₁₈O

1-Octanol

810

C₁₀H₁₀

bullvalene

811

S₂F₁₀

disulphur decafluoride

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	He^-	Helium atom anion	he-
5	HeH	Helium hydride	heh
6	Li⁺	Lithium atom cation	li+
7	Na^-	Sodium atom anion	na-
8	Na⁺	Sodium atom cation	na+
9	K^-	Potassium atom anion	k-
10	K⁺	Potassium atom cation	k+
11	Cu^-	Copper atom anion	cu-
12	Cu⁺	Copper atom cation	cu+
13	LiH^-	lithium hydride anion	lih-
14	NaH^-	sodium hydride anion	nah-
15	NaH⁺	sodium hydride cation	nah+
16	KH⁺	Potassium hydrogen cation	kh+
17	CuH	Copper monohydride	cuh
18	Be^-	Beryllium atom anion	be-
19	Mg^-	Magnesium atom anion	mg-
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn^-	Zinc atom anion	zn-
23	Zn⁺	Zinc atom cation	zn+
24	BeH^-	berylium monohydride anion	beh-
25	BeH⁺	beryllium monohydride cation	beh+
26	MgH^-	magnesium monohydride anion	mgh-
27	MgH⁺	magnesium monohydride cation	mgh+
28	CaH⁺	Calcium monohydride cation	cah+
29	TiH	Titanium monohydride	tih
30	ZnH	Zinc monohydride	znh
31	CaH₂	Calcium Hydride	cah2
32	ZnH₂	Zinc hydride	znh2
33	B^-	Boron atom anion	b-
34	Sc	Scandium atom	sc
35	Sc⁺	Scandium cation	sc+
36	BH^-	boron monohydride anion	bh-
37	BH⁺	boron monohydride cation	bh+
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	ScH	Scandium monohydride	sch
41	ScH⁺	Scandium monohydride cation	sch+
42	BH₂^-	boron dihydride anion	bh2-
43	BH₂⁺	Boron dihydride cation	bh2+
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	ScH₃	Scandium trihydride	sch3
49	GaH₃	Gallium trihydride	gah3
50	BH₄	borohydride	bh4
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH^-	silicon monohydride anion	sih-
61	SiH⁺	silicon monohydride cation	sih+
62	GeH⁺	Germaniun monohyrdide cation	geh+
63	CH₂⁺	methylene cation	ch2+
64	SiH₂^-	silicon dihydride anion	sih2-
65	SiH₂⁺	silicon dihydride cation	sih2+
66	GeH₂^-	germylene anion	geh2-
67	CH₃^-	methyl anion	ch3-
68	SiH₃^-	Silyl anion	sih3-
69	CD₄	methane-d4	cd4
70	CH₂D₂	methane-d2	ch2d2
71	CH₃D	methane-d	ch3d
72	CH₄^-	Methane anion	ch4-
73	CH₄⁺	Methane cation	ch4+
74	CHD₃	methane-d3	chd3
75	SiH₄⁺	Silane cation	sih4+
76	SnH₄	Stannane	snh4
77	N^-	Nitrogen atom anion	n-
78	P^-	Phosphorus atom anion	p-
79	P⁺	Phosphorus atom cation	p+
80	V	Vanadium atom	v
81	Sb	Antimony atom	sb
82	NH^-	Imidogen anion	nh-
83	NH⁺	imidogen cation	nh+
84	PH^-	phosphorus monohydride anion	ph-
85	PH⁺	phosphorus monohydride cation	ph+
86	AsH⁺	Arsenic monohydride cation	ash+
87	SbH	Antimony monohydride	sbh
88	PH₂^-	Phosphino anion	ph2-
89	PH₂⁺	Phosphino cation	ph2+
90	AsH₂⁺	Arsenic dihydride cation	ash2+
91	NH₃^-	Ammonia anion	nh3-
92	NH₃⁺	ammonia cation	nh3+
93	SbH₃	Stibine	sbh3
94	PH₄⁺	phosphonium cation	ph4+
95	O^-	Oxygen atom anion	o-
96	S^-	Sulfur atom anion	s-
97	S⁺	Sulfur atom cation	s+
98	Cr	Chromium atom	cr
99	Te	Tellurium atom	te
100	Te⁺	Tellurium atom cation	te+
101	TeH	Telluryl radical	teh
102	H₂S^-	Hydrogen sulfide anion	h2s-
103	H₂Te	Hydrogen Telluride	h2te
104	Mn	Manganese atom	mn
105	I	Iodine atom	iodine
106	I^-	Iodine atom anion	iodine-
107	I⁺	Iodine atom cation	iodine+
108	HI	Hydrogen iodide	hi
109	HI⁺	Hydrogen iodide cation	hi+
110	H₂F⁺	dihydrogen fluoride cation	h2f+
111	H₂I⁺	Iodonium	h2i+
112	Ne^-	Neon atom anion	ne-
113	Ar^-	Argon atom anion	ar-
114	Ar⁺	Argon atom cation	ar+
115	Fe	Iron atom	fe
116	Xe	Xenon atom	xe
117	NeH	neon hydrogen	neh
118	NeH⁺	neon hydrogen cation	neh+
119	XeH⁺	Xenon, protonated	xeh+
120	H₂Ar	H2 Ar dimer	h2ar
121	Co	Cobalt atom	cobalt
122	Ni	Nickel atom	ni
123	Li₂^-	lithium diatomic anion	li2-
124	Li₂⁺	lithium diatomic cation	li2+
125	NaLi^-	lithium sodium anion	lina-
126	NaLi⁺	lithium sodium cation	lina+
127	LiK	Lithium Potassium	lik
128	NaK	Sodium Potassium	nak
129	NaK⁺	Sodium Potassium diatomic cation	nak+
130	K₂	Potassium diatomic	k2
131	Cu₂	Copper diatomic	cu2
132	LiBe	Lithium Beryllium	libe
133	LiMg	Lithium magnesium	limg
134	NaBe	Sodium Beryllium	nabe
135	NaMg	Sodium Magnesium	namg
136	Be₂	Beryllium diatomic	be2
137	Be₂^-	Beryllium diatomic anion	be2-
138	Be₂⁺	Beryllium diatomic cation	be2+
139	BeMg	Beryllium Magnesium	bemg
140	Mg₂	Magnesium diatomic	mg2
141	Mg₂^-	magnesium diatomic anion	mg2-
142	Mg₂⁺	magnesium diatomic cation	mg2+
143	Ca₂	Calcium diatomic	ca2
144	LiB	Lithium boride	lib
145	BeB	Beryllium monoboride	beb
146	B₂	Boron diatomic	b2
147	B₂^-	Boron diatomic anion	b2-
148	B₂⁺	Boron diatomic cation	b2+
149	BAl	Boron Aluminum	bal
150	Al₂	Aluminum diatomic	al2
151	Al₂^-	aluminum diatomic anion	al2-
152	Al₂⁺	aluminum diatomic cation	al2+
153	BGa	Boron Gallium	bga
154	AlGa	Aluminum Gallium	alga
155	Ga₂	Gallium diatomic	ga2
156	LiBH₄	Lithium borohydride	libh4
157	HBHHBH	Diborane(4) C2V	hbhhbh
158	Al₂H₆	dialane	al2h6
159	Ga₂H₆	digallane	ga2h6
160	LiC	Lithium Carbide	lic
161	BeC	Beryllium Carbide	bec
162	BC	boron monocarbide	bc
163	BC^-	boron monocarbide anion	bc-
164	BC⁺	boron monocarbide cation	bc+
165	AlC	Aluminum carbide	alc
166	C₂⁺	carbon diatomic cation	c2+
167	SiC	silicon monocarbide	sic
168	SiC^-	silicon monocarbide anion	sic-
169	SiC⁺	silicon monocarbide cation	sic+
170	Si₂^-	silcon diatomic anion	si2-
171	Si₂⁺	silcon diatomic cation	si2+
172	Ge₂	Germanium diatomic	ge2
173	C₂H⁺	Ethynyl cation	c2h+
174	ZnCH₂	Zinc methylene	znch2
175	ZnCH₃	Zinc monomethyl	znch3
176	CH₂BH	methyleneborane	ch2bh
177	C₂H₃^-	vinyl anion	c2h3-
178	C₂H₄^-	Ethylene anion	c2h4-
179	CH₃CH	methylmethylene	ch3ch
180	CH₂SiH₂	silaethylene	ch2sih2
181	CH₃BH₂	methylborane	ch3bh2
182	C₂H₅^-	Ethyl anion	c2h5-
183	C₂H₅⁺	Ethyl cation	c2h5+
184	C₂H₆⁺	ethane cation	c2h6+
185	CH₃SiH₃	methyl silane	ch3sih3
186	GeH₃CH₃	methyl germane	geh3ch3
187	C₂H₇⁺	Ethane, protonated	c2h7+
188	LiN⁺	Lithium Nitride cation	lin+
189	BeN	Beryllium mononitride	ben
190	BeN^-	Beryllium mononitride anion	ben-
191	BeN⁺	Beryllium mononitride cation	ben+
192	BN^-	boron nitride anion	bn-
193	AlN^-	aluminum mononitride anion	aln-
194	AlN⁺	aluminum mononitride cation	aln+
195	BP	Boron monophosphide	bp
196	AlP	Aluminum monophosphide	alp
197	GaN	Gallium mononitride	gan
198	GaP	Gallium monophosphide	gap
199	BN	boron nitride	bn
200	BN⁺	boron nitride cation	bn+
201	AlN	Aluminum nitride	aln
202	CN^-	cyanide anion	cn-
203	CN⁺	Cyano cation	cn+
204	CP^-	carbon monophosphide anion	cp-
205	CP⁺	carbon monophosphide cation	cp+
206	SiN^-	silicon mononitride anion	sin-
207	SiN⁺	silicon mononitride cation	sin+
208	SiP^-	Silicon monophosphide anion	sip-
209	SiP⁺	Silicon monophosphide cation	sip+
210	TiN	Titanium mononitride	tin
211	PN^-	phosphorus nitride anion	pn-
212	PN⁺	phosphorus nitride cation	pn+
213	P₂^-	phosphorus diatomic anion	p2-
214	P₂⁺	phosphorus diatomic cation	p2+
215	AsN	Arsenic mononitride	asn
216	AsP	Arsenic monophosphide	asp
217	SbN	Antimony nitride	sbn
218	As₂	Arsenic diatomic	as2
219	HNB	hydrogen nitrogen boron	hnb
220	HNC	hydrogen isocyanide	hnc
221	HCN^-	Hydrogen cyanide anion	hcn-
222	HCP	Phosphaethyne	hcp
223	NNH	Dinitrogen monohydride	nnh
224	HPO	Hydrogen phosphorus oxide	hpo
225	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
226	CNH₂	Aminomethylidyne radical	cnh2
227	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
228	H₂CN	Dihydrogen cyanide radical	h2cn
229	H₂CN⁺	hydrocyanonium cation	h2cn+
230	HCNH	methyleneazane	hcnh
231	HCNH⁺	N-protonated HCN	hcnh+
232	N₂H₂	(Z)-Diazene	n2h2z
233	CH₂PH	Phosphaethene	ch3p
234	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
235	N₂H₄⁺	hydrazine cation	n2h4+
236	P₂H₄	Diphosphine	p2h4
237	CH₃NH₂⁺	methyl amine cation	ch3nh2+
238	CH₃PH₂	Methyl phosphine	ch3ph2
239	BH₃NH₃	borane ammonia	bh3nh3
240	CH₃NH₃⁺	protonated methylamine	ch3nh3+
241	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
242	LiO	lithium oxide	lio
243	LiO^-	lithium oxide anion	lio-
244	LiO⁺	lithium oxide cation	lio+
245	LiS	Lithium monosulfide	lis
246	LiS⁺	Lithium sulfide cation	lis+
247	NaO	sodium monoxide	nao
248	NaO^-	sodium oxide anion	nao-
249	NaO⁺	sodium oxide cation	nao+
250	KO	Potassium monoxide	ko
251	KO⁺	Potassium monoxide cation	ko+
252	NaS	Sodium sulfide	nas
253	CuO	Copper Monoxide	cuo
254	BeO	beryllium oxide	beo
255	BeO^-	Beryllium monoxide anion	beo-
256	BeO⁺	Beryllium monoxide cation	beo+
257	MgO^-	magnesium oxide anion	mgo-
258	MgO⁺	magnesium oxide cation	mgo+
259	MgS^-	magnesium sulfide anion	mgs-
260	MgS⁺	magnesium sulfide cation	mgs+
261	ZnO	zinc monoxide	zno
262	ZnS	Zinc sulfide	zns
263	BeS^-	Beryllium monosulfide anion	bes-
264	BeS⁺	Beryllium monosulfide cation	bes+
265	BO^-	boron monoxide anion	bo-
266	AlO^-	Aluminum monoxide anion	alo-
267	AlO⁺	aluminum monoxide cation	alo+
268	BS^-	boron monosulfide anion	bs-
269	BS⁺	boron monosulfide cation	bs+
270	AlS^-	aluminum monosulfide anion	als-
271	AlS⁺	aluminum monosulfide cation	als+
272	ScO	Scandium monoxide	sco
273	BO⁺	boron monoxide cation	bo+
274	CS^-	carbon monosulfide anion	cs-
275	CS⁺	carbon monosulfide cation	cs+
276	SiO^-	silicon monoxide anion	sio-
277	SiO⁺	silicon monoxide cation	sio+
278	SiS^-	silicon monosulfide anion	sis-
279	SiS⁺	silicon monosulfide cation	sis+
280	TiO	Titanium monoxide	tio
281	CSe^-	Carbon monoselenide anion	cse-
282	CSe⁺	Carbon monoselenide cation	cse+
283	GeO⁺	Germanium monoxide cation	geo+
284	GeS	Germanium monosulfide	ges
285	NS	Mononitrogen monosulfide	ns
286	NS^-	nitrogen sulfide anion	ns-
287	NS⁺	nitrogen sulfide cation	ns+
288	PO^-	phosphorus monoxide anion	po-
289	PO⁺	phosphorus monoxide cation	po+
290	PS^-	phosphorus monosulfide anion	ps-
291	PS⁺	phosphorus monosulfide cation	ps+
292	VO	Vanadium monoxide	vo
293	AsO	Arsenic monoxide	aso
294	SO^-	sulfur monoxide anion	so-
295	S₂^-	sulfur diatomic anion	s2-
296	S₂⁺	sulfur diatomic cation	s2+
297	SeO^-	selenium monoxide anion	seo-
298	SeO⁺	selenium monoxide cation	seo+
299	SeS^-	selenium monosulfide anion	ses-
300	SeS⁺	selenium monosulfide cation	ses+
301	TeO	Tellurium monoxide	teo
302	Se₂^-	selenium diatomic anion	se2-
303	Se₂⁺	selenium diatomic cation	se2+
304	Te₂	Tellurium diatomic	te2
305	MgOH	magnesium hydroxide	mgoh
306	COH⁺	Carbon Monoxide, protonated	coh+
307	HCS^-	Thioformyl anion	hcs-
308	HCS⁺	Thioformyl cation	hcs+
309	HNO^-	Nitrosyl hydride anion	hno-
310	NOH	Hydroxyimidogen	noh
311	NOH⁺	O-protonated nitric oxide	noh+
312	HNS	Sulfur imide	hns
313	HNS^-	Sulfur imide anion	hns-
314	HO₂	Hydroperoxy radical	ho2
315	HO₂^-	Hydroperoxy anion	ho2-
316	HS₂	Thiosulfeno radical	hs2
317	HOCH	hydroxycarbene	hoch
318	H₂NO	nitroxide	h2no
319	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
320	CH₂OH	Hydroxymethyl radical	ch2oh
321	CH₃O	Methoxy radical	ch3o
322	CH₃O⁺	Methoxy cation	ch3o+
323	CH₃S	thiomethoxy	ch3s
324	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
325	NH₃O	Ammonia Oxide	nh3o
326	H₂POH	Phosphinous acid	h2poh
327	H₃PO	Phosphine oxide	h3po
328	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
329	CH₃OH^-	Methyl alcohol anion	ch3oh-
330	CH₃SH⁺	Methanethiol cation	ch3sh+
331	CH₃SeH	Methane selenol	ch3seh
332	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
333	LiCl^-	lithium chloride anion	licl-
334	LiCl⁺	lithium chloride cation	licl+
335	NaF^-	sodium fluoride anion	naf-
336	KF	Potassium Fluoride	kf
337	NaCl	Sodium Chloride	nacl
338	NaCl^-	sodium chloride anion	nacl-
339	NaCl⁺	sodium chloride cation	nacl+
340	KCl	Potassium Chloride	kcl
341	LiBr^-	lithium bromide anion	libr-
342	LiBr⁺	lithium bromide cation	libr+
343	NaBr^-	sodium bromide anion	nabr-
344	NaBr⁺	sodium bromide cation	nabr+
345	KBr	Potassium Bromide	kbr
346	LiI	Lithium Iodide	lii
347	NaI	Sodium Iodide	nai
348	KI	Potassium Iodide	ki
349	LiF^-	lithium fluoride anion	lif-
350	BeF	Beryllium monofluoride	bef
351	BeF^-	Beryllium monofluoride anion	bef-
352	BeF⁺	Beryllium monofluoride cation	bef+
353	BeCl	beryllium monochloride	becl
354	MgF	Magnesium monofluoride	mgf
355	MgF^-	magnesium fluoride anion	mgf-
356	MgF⁺	magnesium fluoride cation	mgf+
357	MgCl	magnesium monochloride	mgcl
358	MgCl^-	magnesium monochloride anion	mgcl-
359	MgCl⁺	magnesium monochloride cation	mgcl+
360	TiCl	Titanium Monochloride	ticl
361	ZnF	Zinc monofluoride	znf
362	ZnF^-	Zinc monofluoride anion	znf-
363	ZnF⁺	Zinc monofluoride cation	znf+
364	ZnCl	Zinc monochloride	zncl
365	BeCl^-	beryllium monochloride anion	becl-
366	BeCl⁺	beryllium monochloride cation	becl+
367	BF^-	Boron monofluoride anion	bf-
368	BF⁺	Boron monofluoride cation	bf+
369	AlF^-	Aluminum monofluoride anion	alf-
370	AlF⁺	Aluminum monofluoride cation	alf+
371	BCl^-	boron monochloride anion	bcl-
372	BCl⁺	boron monochloride cation	bcl+
373	AlCl	Aluminum monochloride	alcl
374	AlCl^-	aluminum monochloride anion	alcl-
375	AlCl⁺	aluminum monochloride cation	alcl+
376	ScF	Scandium monofluoride	scf
377	BBr	Boron monobromide	bbr
378	GaF⁺	Gallium monofluoride cation	gaf+
379	GaCl⁺	Gallium monochloride cation	gacl+
380	AlI	Aluminum monoiodide	ali
381	CF^-	carbon monofluoride anion	cf-
382	CF⁺	carbon monofluoride cation	cf+
383	CCl	carbon monochloride	ccl
384	CCl^-	carbon monochloride anion	ccl-
385	CCl⁺	carbon monochloride cation	ccl+
386	SiF^-	silicon monofluoride anion	sif-
387	SiF⁺	silicon monofluoride cation	sif+
388	SiCl^-	silicon monochloride anion	sicl-
389	SiCl⁺	silicon monochloride cation	sicl+
390	NF^-	nitrogen monofluorine anion	nf-
391	NF⁺	nitrogen monofluoirde cation	nf+
392	NCl^-	nitrogen monochloride anion	ncl-
393	NCl⁺	nitrogen monochloride cation	ncl+
394	PF^-	phosphorus monofluoride anion	pf-
395	PF⁺	phosphorus monofluoride cation	pf+
396	PCl	phosphorus chloride	pcl
397	PCl^-	phosphorus monochloride anion	pcl-
398	PCl⁺	phosphorus monochloride cation	pcl+
399	AsF	Arsenic monofluoride	asf
400	NBr	nitrogen monobromide	nbr
401	SbF	Antimony monofluoride	sbf
402	SbCl	Antimony monochloride	sbcl
403	FO	Oxygen monofluoride	fo
404	FO^-	flourine oxide anion	fo-
405	FO⁺	fluorine monoxide cation	fo+
406	ClO^-	chlorine monoxide anion	clo-
407	SF^-	sulfur monofluoride anion	sf-
408	SCl	sulfur monochloride	scl
409	SCl^-	sulfur monochloride anion	scl-
410	BrO^-	Bromine monoxide anion	bro-
411	SeF	Selenium monofluoride	sef
412	IO	Iodine monoxide	io
413	ClF^-	clorine monofluoride anion	clf-
414	Cl₂^-	chlorine diatomic anion	cl2-
415	BrF^-	bromine fluoride anion	brf-
416	BrF⁺	bromine fluoride cation	brf+
417	BrCl^-	bromine chloride anion	brcl-
418	BrCl⁺	bromine chloride cation	brcl+
419	IF	Iodine monofluoride	if
420	ICl	Iodine monochloride	icl
421	IBr	Iodine monobromide	ibr
422	I₂	Iodine diatomic	i2
423	I₂⁺	Iodine diatomic cation	i2+
424	HCCl	Chloromethylene	hccl
425	CHBr	bromomethylene	chbr
426	DOCl	Hypochlorous acid-d	docl
427	HOBr	Hypobromous acid	hobr
428	HOBr⁺	Hypobromous acid cation	hobr+
429	HOI	Hypoiodous acid	hoi
430	FHF	Hydrogen difluoride	fhf
431	FHF^-	Hydrogen difluoride anion	fhf-
432	NH₂F	monofluoroamine	nh2f
433	H₂F₂	Hydrogen fluoride dimer	h2f2
434	CD₃F	methylfluoride-d3	cd3f
435	CD₃Cl	methyl chloride d3	cd3cl
436	CH₃Cl⁺	Methyl chloride cation	ch3cl+
437	CH₃I	methyl iodide	ch3i
438	SiH₃I	Silyl Iodide	sih3i
439	Ne₂	Neon diatomic	ne2
440	Ne₂⁺	Neon diatomic cation	ne2+
441	Ar₂⁺	Argon diatomic cation	ar2+
442	Li₃	Lithium trimer	li3
443	Li₃⁺	Lithium trimer cation	li3+
444	C₃⁺	carbon trimer cation	c3+
445	C₃H₃	cyclopropenyl radical	cpr
446	C₃H₃	Propargyl radical	propargyl
447	C₃H₃^-	Propargyl anion	c3h3-
448	C₃H₃⁺	cyclopropenyl cation	cpr+
449	C₃H₃⁺	Propargyl cation	c3h3+
450	C₃H₅⁺	Allyl cation	allyl+
451	CH₃CHCH	1-propenyl radical	ch3chch
452	Zn(CH₃)₂	dimethyl zinc	dmz
453	SiH₂(CH₃)₂	dimethylsilane	dms
454	NaCN	Sodium Cyanide	nacn
455	CuCN	Copper cyanide	cucn
456	CN₂	3H-Diazirin-3-ylidene	cn2
457	NCN	Cyanoimidogen	ncn
458	N₃^-	azide anion	n3-
459	HCCN	cyanomethylene	hccn
460	HCNN	diazomethyl radical	hcnn
461	CH₂N₂	diazirine	ch2n2
462	CH₂NN	diazomethane	ch2nn
463	NH₂CN	cyanamide	cyanamide
464	CH₃CN⁺	Acetonitrile cation	ch3cn+
465	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
466	NCNH₃⁺	Cyanamide, protonated	ncnh3+
467	CH₂CHNH	vinylazine	ch2chnh
468	CH₃CHN	methylmethaniminyl radical	ch3chn
469	C₂H₅N	Aziridine	c2h5n
470	CH₂CHNH₂	aminoethene	aminoethene
471	CH₂NCH₃	N-methylmethanimine	nmm
472	CH₃CHNH	ethanimine	ethanimine
473	NH₂BHNH₂	diaminoborane	nh2bhnh2
474	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
475	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
476	CH₃NHCH₃	Dimethylamine	ch3nhch3
477	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
478	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
479	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
480	Li₂O⁺	dilithium oxide cation	li2o+
481	Li₂S	dilithium sulfide	li2s
482	CCO	Dicarbon monoxide	cco
483	CNO^-	fulminate	cno-
484	NCO^-	cyanate	nco-
485	SCN	thiocyanato radical	scn
486	SCN^-	thiocyanide anion	scn-
487	BO₂	Boron dioxide	bo2
488	BO₂^-	Boron dioxide anion	bo2-
489	BO₂⁺	Boron dioxide cation	bo2+
490	N₂O^-	Nitrous oxide anion	n2o-
491	N₂O⁺	Nitrous oxide cation	n2o+
492	NNS	Nitrogen sulfide	nns
493	PPO	Phosphorus oxide phosphide	ppo
494	CO₂^-	Carbon dioxide anion	co2-
495	CO₂⁺	Carbon dioxide cation	co2+
496	OCS⁺	Carbonyl sulfide cation	cos+
497	SiO₂	silicon dioxide	sio2
498	CS₂^-	Carbon disulfide anion	cs2-
499	CS₂⁺	Carbon disulfide cation	cs2+
500	TiO₂	Titanium dioxide	tio2

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

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 anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

BH₄

borohydride

bh4

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-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₂⁺

methylene cation

ch2+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Vanadium atom

Antimony atom

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

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂⁺

Arsenic dihydride cation

ash2+

NH₃^-

Ammonia anion

nh3-

NH₃⁺

ammonia cation

nh3+

SbH₃

Stibine

sbh3

PH₄⁺

phosphonium cation

ph4+

O^-

Oxygen atom anion

S^-

Sulfur atom anion

S⁺

Sulfur atom cation

Chromium atom

Tellurium atom

100

Te⁺

Tellurium atom cation

te+

101

TeH

Telluryl radical

teh

102

H₂S^-

Hydrogen sulfide anion

h2s-

103

H₂Te

Hydrogen Telluride

h2te

104

Manganese atom

105

Iodine atom

iodine

106

I^-

Iodine atom anion

iodine-

107

I⁺

Iodine atom cation

iodine+

108

Hydrogen iodide

109

HI⁺

Hydrogen iodide cation

hi+

110

H₂F⁺

dihydrogen fluoride cation

h2f+

111

H₂I⁺

Iodonium

h2i+

112

Ne^-

Neon atom anion

ne-

113

Ar^-

Argon atom anion

ar-

114

Ar⁺

Argon atom cation

ar+

115

Iron atom

116

Xenon atom

117

NeH

neon hydrogen

neh

118

NeH⁺

neon hydrogen cation

neh+

119

XeH⁺

Xenon, protonated

xeh+

120

H₂Ar

H2 Ar dimer

h2ar

121

Cobalt atom

cobalt

122

Nickel atom

123

Li₂^-

lithium diatomic anion

li2-

124

Li₂⁺

lithium diatomic cation

li2+

125

NaLi^-

lithium sodium anion

lina-

126

NaLi⁺

lithium sodium cation

lina+

127

LiK

Lithium Potassium

lik

128

NaK

Sodium Potassium

nak

129

NaK⁺

Sodium Potassium diatomic cation

nak+

130

K₂

Potassium diatomic

131

Cu₂

Copper diatomic

cu2

132

LiBe

Lithium Beryllium

libe

133

LiMg

Lithium magnesium

limg

134

NaBe

Sodium Beryllium

nabe

135

NaMg

Sodium Magnesium

namg

136

Be₂

Beryllium diatomic

be2

137

Be₂^-

Beryllium diatomic anion

be2-

138

Be₂⁺

Beryllium diatomic cation

be2+

139

BeMg

Beryllium Magnesium

bemg

140

Mg₂

Magnesium diatomic

mg2

141

Mg₂^-

magnesium diatomic anion

mg2-

142

Mg₂⁺

magnesium diatomic cation

mg2+

143

Ca₂

Calcium diatomic

ca2

144

LiB

Lithium boride

lib

145

BeB

Beryllium monoboride

beb

146

B₂

Boron diatomic

147

B₂^-

Boron diatomic anion

b2-

148

B₂⁺

Boron diatomic cation

b2+

149

BAl

Boron Aluminum

bal

150

Al₂

Aluminum diatomic

al2

151

Al₂^-

aluminum diatomic anion

al2-

152

Al₂⁺

aluminum diatomic cation

al2+

153

BGa

Boron Gallium

bga

154

AlGa

Aluminum Gallium

alga

155

Ga₂

Gallium diatomic

ga2

156

LiBH₄

Lithium borohydride

libh4

157

HBHHBH

Diborane(4) C2V

hbhhbh

158

Al₂H₆

dialane

al2h6

159

Ga₂H₆

digallane

ga2h6

160

LiC

Lithium Carbide

lic

161

BeC

Beryllium Carbide

bec

162

boron monocarbide

163

BC^-

boron monocarbide anion

bc-

164

BC⁺

boron monocarbide cation

bc+

165

AlC

Aluminum carbide

alc

166

C₂⁺

carbon diatomic cation

c2+

167

SiC

silicon monocarbide

sic

168

SiC^-

silicon monocarbide anion

sic-

169

SiC⁺

silicon monocarbide cation

sic+

170

Si₂^-

silcon diatomic anion

si2-

171

Si₂⁺

silcon diatomic cation

si2+

172

Ge₂

Germanium diatomic

ge2

173

C₂H⁺

Ethynyl cation

c2h+

174

ZnCH₂

Zinc methylene

znch2

175

ZnCH₃

Zinc monomethyl

znch3

176

CH₂BH

methyleneborane

ch2bh

177

C₂H₃^-

vinyl anion

c2h3-

178

C₂H₄^-

Ethylene anion

c2h4-

179

CH₃CH

methylmethylene

ch3ch

180

CH₂SiH₂

silaethylene

ch2sih2

181

CH₃BH₂

methylborane

ch3bh2

182

C₂H₅^-

Ethyl anion

c2h5-

183

C₂H₅⁺

Ethyl cation

c2h5+

184

C₂H₆⁺

ethane cation

c2h6+

185

CH₃SiH₃

methyl silane

ch3sih3

186

GeH₃CH₃

methyl germane

geh3ch3

187

C₂H₇⁺

Ethane, protonated

c2h7+

188

LiN⁺

Lithium Nitride cation

lin+

189

BeN

Beryllium mononitride

ben

190

BeN^-

Beryllium mononitride anion

ben-

191

BeN⁺

Beryllium mononitride cation

ben+

192

BN^-

boron nitride anion

bn-

193

AlN^-

aluminum mononitride anion

aln-

194

AlN⁺

aluminum mononitride cation

aln+

195

Boron monophosphide

196

AlP

Aluminum monophosphide

alp

197

GaN

Gallium mononitride

gan

198

GaP

Gallium monophosphide

gap

199

boron nitride

200

BN⁺

boron nitride cation

bn+

201

AlN

Aluminum nitride

aln

202

CN^-

cyanide anion

cn-

203

CN⁺

Cyano cation

cn+

204

CP^-

carbon monophosphide anion

cp-

205

CP⁺

carbon monophosphide cation

cp+

206

SiN^-

silicon mononitride anion

sin-

207

SiN⁺

silicon mononitride cation

sin+

208

SiP^-

Silicon monophosphide anion

sip-

209

SiP⁺

Silicon monophosphide cation

sip+

210

TiN

Titanium mononitride

tin

211

PN^-

phosphorus nitride anion

pn-

212

PN⁺

phosphorus nitride cation

pn+

213

P₂^-

phosphorus diatomic anion

p2-

214

P₂⁺

phosphorus diatomic cation

p2+

215

AsN

Arsenic mononitride

asn

216

AsP

Arsenic monophosphide

asp

217

SbN

Antimony nitride

sbn

218

As₂

Arsenic diatomic

as2

219

HNB

hydrogen nitrogen boron

hnb

220

HNC

hydrogen isocyanide

hnc

221

HCN^-

Hydrogen cyanide anion

hcn-

222

HCP

Phosphaethyne

hcp

223

NNH

Dinitrogen monohydride

nnh

224

HPO

Hydrogen phosphorus oxide

hpo

225

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

226

CNH₂

Aminomethylidyne radical

cnh2

227

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

228

H₂CN

Dihydrogen cyanide radical

h2cn

229

H₂CN⁺

hydrocyanonium cation

h2cn+

230

HCNH

methyleneazane

hcnh

231

HCNH⁺

N-protonated HCN

hcnh+

232

N₂H₂

(Z)-Diazene

n2h2z

233

CH₂PH

Phosphaethene

ch3p

234

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

235

N₂H₄⁺

hydrazine cation

n2h4+

236

P₂H₄

Diphosphine

p2h4

237

CH₃NH₂⁺

methyl amine cation

ch3nh2+

238

CH₃PH₂

Methyl phosphine

ch3ph2

239

BH₃NH₃

borane ammonia

bh3nh3

240

CH₃NH₃⁺

protonated methylamine

ch3nh3+

241

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

242

LiO

lithium oxide

lio

243

LiO^-

lithium oxide anion

lio-

244

LiO⁺

lithium oxide cation

lio+

245

LiS

Lithium monosulfide

lis

246

LiS⁺

Lithium sulfide cation

lis+

247

NaO

sodium monoxide

nao

248

NaO^-

sodium oxide anion

nao-

249

NaO⁺

sodium oxide cation

nao+

250

Potassium monoxide

251

KO⁺

Potassium monoxide cation

ko+

252

NaS

Sodium sulfide

nas

253

CuO

Copper Monoxide

cuo

254

BeO

beryllium oxide

beo

255

BeO^-

Beryllium monoxide anion

beo-

256

BeO⁺

Beryllium monoxide cation

beo+

257

MgO^-

magnesium oxide anion

mgo-

258

MgO⁺

magnesium oxide cation

mgo+

259

MgS^-

magnesium sulfide anion

mgs-

260

MgS⁺

magnesium sulfide cation

mgs+

261

ZnO

zinc monoxide

zno

262

ZnS

Zinc sulfide

zns

263

BeS^-

Beryllium monosulfide anion

bes-

264

BeS⁺

Beryllium monosulfide cation

bes+

265

BO^-

boron monoxide anion

bo-

266

AlO^-

Aluminum monoxide anion

alo-

267

AlO⁺

aluminum monoxide cation

alo+

268

BS^-

boron monosulfide anion

bs-

269

BS⁺

boron monosulfide cation

bs+

270

AlS^-

aluminum monosulfide anion

als-

271

AlS⁺

aluminum monosulfide cation

als+

272

ScO

Scandium monoxide

sco

273

BO⁺

boron monoxide cation

bo+

274

CS^-

carbon monosulfide anion

cs-

275

CS⁺

carbon monosulfide cation

cs+

276

SiO^-

silicon monoxide anion

sio-

277

SiO⁺

silicon monoxide cation

sio+

278

SiS^-

silicon monosulfide anion

sis-

279

SiS⁺

silicon monosulfide cation

sis+

280

TiO

Titanium monoxide

tio

281

CSe^-

Carbon monoselenide anion

cse-

282

CSe⁺

Carbon monoselenide cation

cse+

283

GeO⁺

Germanium monoxide cation

geo+

284

GeS

Germanium monosulfide

ges

285

Mononitrogen monosulfide

286

NS^-

nitrogen sulfide anion

ns-

287

NS⁺

nitrogen sulfide cation

ns+

288

PO^-

phosphorus monoxide anion

po-

289

PO⁺

phosphorus monoxide cation

po+

290

PS^-

phosphorus monosulfide anion

ps-

291

PS⁺

phosphorus monosulfide cation

ps+

292

Vanadium monoxide

293

AsO

Arsenic monoxide

aso

294

SO^-

sulfur monoxide anion

so-

295

S₂^-

sulfur diatomic anion

s2-

296

S₂⁺

sulfur diatomic cation

s2+

297

SeO^-

selenium monoxide anion

seo-

298

SeO⁺

selenium monoxide cation

seo+

299

SeS^-

selenium monosulfide anion

ses-

300

SeS⁺

selenium monosulfide cation

ses+

301

TeO

Tellurium monoxide

teo

302

Se₂^-

selenium diatomic anion

se2-

303

Se₂⁺

selenium diatomic cation

se2+

304

Te₂

Tellurium diatomic

te2

305

MgOH

magnesium hydroxide

mgoh

306

COH⁺

Carbon Monoxide, protonated

coh+

307

HCS^-

Thioformyl anion

hcs-

308

HCS⁺

Thioformyl cation

hcs+

309

HNO^-

Nitrosyl hydride anion

hno-

310

NOH

Hydroxyimidogen

noh

311

NOH⁺

O-protonated nitric oxide

noh+

312

HNS

Sulfur imide

hns

313

HNS^-

Sulfur imide anion

hns-

314

HO₂

Hydroperoxy radical

ho2

315

HO₂^-

Hydroperoxy anion

ho2-

316

HS₂

Thiosulfeno radical

hs2

317

HOCH

hydroxycarbene

hoch

318

H₂NO

nitroxide

h2no

319

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

320

CH₂OH

Hydroxymethyl radical

ch2oh

321

CH₃O

Methoxy radical

ch3o

322

CH₃O⁺

Methoxy cation

ch3o+

323

CH₃S

thiomethoxy

ch3s

324

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

325

NH₃O

Ammonia Oxide

nh3o

326

H₂POH

Phosphinous acid

h2poh

327

H₃PO

Phosphine oxide

h3po

328

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

329

CH₃OH^-

Methyl alcohol anion

ch3oh-

330

CH₃SH⁺

Methanethiol cation

ch3sh+

331

CH₃SeH

Methane selenol

ch3seh

332

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

333

LiCl^-

lithium chloride anion

licl-

334

LiCl⁺

lithium chloride cation

licl+

335

NaF^-

sodium fluoride anion

naf-

336

Potassium Fluoride

337

NaCl

Sodium Chloride

nacl

338

NaCl^-

sodium chloride anion

nacl-

339

NaCl⁺

sodium chloride cation

nacl+

340

KCl

Potassium Chloride

kcl

341

LiBr^-

lithium bromide anion

libr-

342

LiBr⁺

lithium bromide cation

libr+

343

NaBr^-

sodium bromide anion

nabr-

344

NaBr⁺

sodium bromide cation

nabr+

345

KBr

Potassium Bromide

kbr

346

LiI

Lithium Iodide

lii

347

NaI

Sodium Iodide

nai

348

Potassium Iodide

349

LiF^-

lithium fluoride anion

lif-

350

BeF

Beryllium monofluoride

bef

351

BeF^-

Beryllium monofluoride anion

bef-

352

BeF⁺

Beryllium monofluoride cation

bef+

353

BeCl

beryllium monochloride

becl

354

MgF

Magnesium monofluoride

mgf

355

MgF^-

magnesium fluoride anion

mgf-

356

MgF⁺

magnesium fluoride cation

mgf+

357

MgCl

magnesium monochloride

mgcl

358

MgCl^-

magnesium monochloride anion

mgcl-

359

MgCl⁺

magnesium monochloride cation

mgcl+

360

TiCl

Titanium Monochloride

ticl

361

ZnF

Zinc monofluoride

znf

362

ZnF^-

Zinc monofluoride anion

znf-

363

ZnF⁺

Zinc monofluoride cation

znf+

364

ZnCl

Zinc monochloride

zncl

365

BeCl^-

beryllium monochloride anion

becl-

366

BeCl⁺

beryllium monochloride cation

becl+

367

BF^-

Boron monofluoride anion

bf-

368

BF⁺

Boron monofluoride cation

bf+

369

AlF^-

Aluminum monofluoride anion

alf-

370

AlF⁺

Aluminum monofluoride cation

alf+

371

BCl^-

boron monochloride anion

bcl-

372

BCl⁺

boron monochloride cation

bcl+

373

AlCl

Aluminum monochloride

alcl

374

AlCl^-

aluminum monochloride anion

alcl-

375

AlCl⁺

aluminum monochloride cation

alcl+

376

ScF

Scandium monofluoride

scf

377

BBr

Boron monobromide

bbr

378

GaF⁺

Gallium monofluoride cation

gaf+

379

GaCl⁺

Gallium monochloride cation

gacl+

380

AlI

Aluminum monoiodide

ali

381

CF^-

carbon monofluoride anion

cf-

382

CF⁺

carbon monofluoride cation

cf+

383

CCl

carbon monochloride

ccl

384

CCl^-

carbon monochloride anion

ccl-

385

CCl⁺

carbon monochloride cation

ccl+

386

SiF^-

silicon monofluoride anion

sif-

387

SiF⁺

silicon monofluoride cation

sif+

388

SiCl^-

silicon monochloride anion

sicl-

389

SiCl⁺

silicon monochloride cation

sicl+

390

NF^-

nitrogen monofluorine anion

nf-

391

NF⁺

nitrogen monofluoirde cation

nf+

392

NCl^-

nitrogen monochloride anion

ncl-

393

NCl⁺

nitrogen monochloride cation

ncl+

394

PF^-

phosphorus monofluoride anion

pf-

395

PF⁺

phosphorus monofluoride cation

pf+

396

PCl

phosphorus chloride

pcl

397

PCl^-

phosphorus monochloride anion

pcl-

398

PCl⁺

phosphorus monochloride cation

pcl+

399

AsF

Arsenic monofluoride

asf

400

NBr

nitrogen monobromide

nbr

401

SbF

Antimony monofluoride

sbf

402

SbCl

Antimony monochloride

sbcl

403

Oxygen monofluoride

404

FO^-

flourine oxide anion

fo-

405

FO⁺

fluorine monoxide cation

fo+

406

ClO^-

chlorine monoxide anion

clo-

407

SF^-

sulfur monofluoride anion

sf-

408

SCl

sulfur monochloride

scl

409

SCl^-

sulfur monochloride anion

scl-

410

BrO^-

Bromine monoxide anion

bro-

411

SeF

Selenium monofluoride

sef

412

Iodine monoxide

413

ClF^-

clorine monofluoride anion

clf-

414

Cl₂^-

chlorine diatomic anion

cl2-

415

BrF^-

bromine fluoride anion

brf-

416

BrF⁺

bromine fluoride cation

brf+

417

BrCl^-

bromine chloride anion

brcl-

418

BrCl⁺

bromine chloride cation

brcl+

419

Iodine monofluoride

420

ICl

Iodine monochloride

icl

421

IBr

Iodine monobromide

ibr

422

I₂

Iodine diatomic

423

I₂⁺

Iodine diatomic cation

i2+

424

HCCl

Chloromethylene

hccl

425

CHBr

bromomethylene

chbr

426

DOCl

Hypochlorous acid-d

docl

427

HOBr

Hypobromous acid

hobr

428

HOBr⁺

Hypobromous acid cation

hobr+

429

HOI

Hypoiodous acid

hoi

430

FHF

Hydrogen difluoride

fhf

431

FHF^-

Hydrogen difluoride anion

fhf-

432

NH₂F

monofluoroamine

nh2f

433

H₂F₂

Hydrogen fluoride dimer

h2f2

434

CD₃F

methylfluoride-d3

cd3f

435

CD₃Cl

methyl chloride d3

cd3cl

436

CH₃Cl⁺

Methyl chloride cation

ch3cl+

437

CH₃I

methyl iodide

ch3i

438

SiH₃I

Silyl Iodide

sih3i

439

Ne₂

Neon diatomic

ne2

440

Ne₂⁺

Neon diatomic cation

ne2+

441

Ar₂⁺

Argon diatomic cation

ar2+

442

Li₃

Lithium trimer

li3

443

Li₃⁺

Lithium trimer cation

li3+

444

C₃⁺

carbon trimer cation

c3+

445

C₃H₃

cyclopropenyl radical

cpr

446

C₃H₃

Propargyl radical

propargyl

447

C₃H₃^-

Propargyl anion

c3h3-

448

C₃H₃⁺

cyclopropenyl cation

cpr+

449

C₃H₃⁺

Propargyl cation

c3h3+

450

C₃H₅⁺

Allyl cation

allyl+

451

CH₃CHCH

1-propenyl radical

ch3chch

452

Zn(CH₃)₂

dimethyl zinc

dmz

453

SiH₂(CH₃)₂

dimethylsilane

dms

454

NaCN

Sodium Cyanide

nacn

455

CuCN

Copper cyanide

cucn

456

CN₂

3H-Diazirin-3-ylidene

cn2

457

NCN

Cyanoimidogen

ncn

458

N₃^-

azide anion

n3-

459

HCCN

cyanomethylene

hccn

460

HCNN

diazomethyl radical

hcnn

461

CH₂N₂

diazirine

ch2n2

462

CH₂NN

diazomethane

ch2nn

463

NH₂CN

cyanamide

464

CH₃CN⁺

Acetonitrile cation

ch3cn+

465

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

466

NCNH₃⁺

Cyanamide, protonated

ncnh3+

467

CH₂CHNH

vinylazine

ch2chnh

468

CH₃CHN

methylmethaniminyl radical

ch3chn

469

C₂H₅N

Aziridine

c2h5n

470

CH₂CHNH₂

aminoethene

471

CH₂NCH₃

N-methylmethanimine

nmm

472

CH₃CHNH

ethanimine

473

NH₂BHNH₂

diaminoborane

nh2bhnh2

474

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

475

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

476

CH₃NHCH₃

Dimethylamine

ch3nhch3

477

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

478

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

479

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

480

Li₂O⁺

dilithium oxide cation

li2o+

481

Li₂S

dilithium sulfide

li2s

482

CCO

Dicarbon monoxide

cco

483

CNO^-

fulminate

cno-

484

NCO^-

cyanate

nco-

485

SCN

thiocyanato radical

scn

486

SCN^-

thiocyanide anion

scn-

487

BO₂

Boron dioxide

bo2

488

BO₂^-

Boron dioxide anion

bo2-

489

BO₂⁺

Boron dioxide cation

bo2+

490

N₂O^-

Nitrous oxide anion

n2o-

491

N₂O⁺

Nitrous oxide cation

n2o+

492

NNS

Nitrogen sulfide

nns

493

PPO

Phosphorus oxide phosphide

ppo

494

CO₂^-

Carbon dioxide anion

co2-

495

CO₂⁺

Carbon dioxide cation

co2+

496

OCS⁺

Carbonyl sulfide cation

cos+

497

SiO₂

silicon dioxide

sio2

498

CS₂^-

Carbon disulfide anion

cs2-

499

CS₂⁺

Carbon disulfide cation

cs2+

500

TiO₂

Titanium dioxide

tio2

501

SiS₂

Silicon disulfide

sis2

502

GeS₂

Germanium disulfide

ges2

503

CSe₂

Carbon diselenide

cse2

504

SCTe

Carbon sulfide Telluride

scte

505

NO₂^-

Nitrogen dioxide anion

no2-

506

PO₂

Phosphorus dioxide

po2

507

PO₂^-

Phosphorus dioxide anion

po2-

508

PO₂⁺

Phosphorus dioxide cation

po2+

509

AsO₂

Aresenic dioxide

aso2

510

O₃^-

Ozone anion

o3-

511

O₃⁺

Ozone cation

o3+

512

SO₂^-

Sulfur dioxide anion

so2-

513

SO₂⁺

Sulfur dioxide cation

so2+

514

S₃^-

Sulfur trimer anion

s3-

515

S₃⁺

Sulfur trimer cation

s3+

516

SeO₂⁺

Selenium dioxide cation

seo2+

517

TeO₂

Tellurium Dioxide

teo2

518

CS₂H⁺

Carbon disulfide, protonated

cs2h+

519

HNCO

Isocyanic acid

hnco

520

HOCN

cyanic acid

hocn

521

HCO₂^-

formate anion

hco2-

522

HNNO

nitrosoazane

hnno

523

HNNO⁺

Nitrous oxide, N-protonated

hnno+

524

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

525

HCOO

formate neutral radical

hcoo

526

HOCO⁺

Hydrocarboxyl cation

hoco+

527

HNO₂

Nitrous acid

hno2

528

HNO₂⁺

nitrous acid cation

hno2+

529

CH₂CO⁺

Ketene cation

ch2co+

530

HCCOH

ethynol

hccoh

531

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

532

NH₂NO

Nitrosamide

nh2no

533

H₂O₃

Hydrogen trioxide

h2o3

534

HSSSH

trisulfane

hsssh

535

NaOCH₃

Sodium methoxide

naoch3

536

CH₂BOH

hydroxy(methylene)borane

ch2boh

537

CH₃BO

Borane, methyloxo-

ch3bo

538

CH₂CHO

Vinyloxy radical

ch2cho

539

CH₃CO^-

Acetyl anion

ch3co-

540

CH₃CO⁺

acetyl cation

ch3co+

541

CH₂NOH

formaldoxime

ch2noh

542

CH₃NO

nitrosomethane

ch3no

543

CHONH₂

formamide

544

CNOH₃

1,2-oxaziridine

cnoh3

545

CH₂OOH

CH2OOH radical

ch2ooh

546

CH₃OO

methylperoxy radical

ch3oo

547

CH₃OO^-

methylperoxy anion

ch3oo-

548

CH₃OO⁺

methylperoxy cation

ch3oo+

549

CH₂CHOH

ethenol

ch2choh

550

H₂CONH₂⁺

protonated formamide

h2conh2+

551

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

552

CH₂(OH)₂

methanediol

ch2o2h2

553

CH₃OOH

Methyl peroxide

ch3ooh

554

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

555

CH₃CH₂O

Ethoxy radical

ethoxy

556

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

557

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

558

CH₃OCH₂

methoxymethyl radical

ch3och2

559

CH₃CH₂OH

Ethanol

etoh

560

CuF₂

Copper difluoride

cuf2

561

ZnF₂

Zinc difluoride

znf2

562

FCN

Cyanogen fluoride

fcn

563

ICN

Cyanogen iodide

icn

564

BeF₂

Beryllium fluoride

bef2

565

MgF₂

Magnesium fluoride

mgf2

566

BeCl₂

Beryllium chloride

becl2

567

MgCl₂

Magnesium dichloride

mgcl2

568

CaCl₂

Calcium Chloride

cacl2

569

ZnCl₂

Zinc dichloride

zncl2

570

FCO

Carbonyl fluoride

fco

571

FCO⁺

Carbonyl fluoride cation

fco+

572

ClCO

carbonyl monochloride

clco

573

BrNO

Nitrosyl bromide

brno

574

INO

Nitrosyl iodide

ino

575

CF₂^-

Difluoromethylene anion

cf2-

576

CF₂⁺

Difluoromethylene cation

cf2+

577

SiF₂⁺

Silicon difluoride cation

sif2+

578

CCl₂

dichloromethylene

ccl2

579

CCl₂^-

dichloromethylene anion

ccl2-

580

CCl₂⁺

dichloromethylene cation

ccl2+

581

SiCl₂

Dichlorosilylene

sicl2

582

GeF₂

Germanium difluoride

gef2

583

FOO

Dioxygen monofluoride radical

foo

584

ClOO

chloroperoxy radical

cloo

585

ClOO⁺

chloroperoxy cation

cloo+

586

OClO⁺

Chlorine dioxide cation

oclo+

587

ClS₂

Sulfur chloride

cls2

588

OBrO

Bromine dioxide radical

obro

589

NF₂

Difluoroamino radical

nf2

590

NF₂⁺

Difluoroamino cation

nf2+

591

F₂O

Difluorine monoxide

f2o

592

SF₂^-

sulfur difluoride anion

sf2-

593

SF₂⁺

sulfur difluoride cation

sf2+

594

Cl₂O

Dichlorine monoxide

cl2o

595

SCl₂

Sulfur dichloride

scl2

596

BrOCl

Bromine hypochlorite

brocl

597

BrOBr

Bromine oxide

brobr

598

F₃^-

trifluoride anion

f3-

599

Cl₃^-

trichloride anion

cl3-

600

I₃^-

triiodide

i3-

601

HCCF⁺

fluoroacetylene cation

hccf+

602

HCCCl

Chloroacetylene

hcccl

603

HFCO

formyl fluoride

hfco

604

HFCO⁺

formyl fluoride cation

hfco+

605

COHCl

Formyl chloride

cohcl

606

COHBr

Formyl bromide

cohbr

607

BHF₂

Difluoroborane

bhf2

608

BHCl₂

Borane, dichloro-

bhcl2

609

CHCl₂

dichloromethyl radical

chcl2

610

HOClO

Chlorous acid

hoclo

611

CH₂FCl

fluorochloromethane

ch2fcl

612

CH₂FI

fluoroiodomethane

ch2fi

613

CH₂ClI

chloroiodomethane

ch2cli

614

CH₂BrI

bromoiodomethane

ch2bri

615

CH₂I₂

Diiodomethane

ch2i2

616

SiH₂Cl₂

dichlorosilane

sih2cl2

617

CH₂CHF⁺

fluoroethene cation

ch2chf+

618

C₂H₃Cl

Ethene, chloro-

ch2chcl

619

C₂H₃Br

vinyl bromide

c2h3br

620

C₂H₃I

Vinyl iodide

c2h3i

621

CH₃OCl

methyl hypochlorite

ch3ocl

622

C₂H₅F

fluoroethane

c2h5f

623

CH₃CH₂Cl

Ethyl chloride

c2h5cl

624

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

625

C₂H₅I

Ethyl iodide

c2h5i

626

KrF₂

Krypton difluoride

krf2

627

XeF₂

Xenon difluoride

xef2

628

B₄H₁₀

Tetraborane(10)

b4h10

629

C₄⁺

Carbon tetramer cation

c4+

630

C₄H₂

Diacetylene

c4h2

631

C₂H₃CCH

1-Buten-3-yne

c2h3cch

632

C₄H₄

cyclobutadiene

cbd

633

C₄H₆

1-Methylcyclopropene

c3100047

634

C₄H₆

Cyclobutene

c822355

635

C₄H₆

Methylenecyclopropane

c6142730

636

CH₂CCHCH₃

1,2-Butadiene

butad12

637

CH₂CHCHCH₂

1,3-Butadiene

c106990

638

CH₃CCCH₃

2-Butyne

c503173

639

CHCCH₂CH₃

1-Butyne

c107006

640

CH₃CHCHCH₂

methylallyl radical

c4h7

641

C₄H₈

methylcyclopropane

mcp

642

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

643

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

644

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

645

B(CH₃)₃

trimethylborane

bme3

646

Al(CH₃)₃

trimethyl aluminum

tma

647

C(CH₃)₃

Tert-butyl radical

tbutyl

648

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

649

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

650

CH₃CH(CH₃)CH₃

Isobutane

isobutane

651

SiH(CH₃)₃

trimethylsilane

trimsi

652

Li₃N

trilithium nitride

li3n

653

C₂N₂

Cyanogen

c2n2

654

C₂N₂⁺

Cyanogen cation

c2n2+

655

P₄

Phosphorus tetramer

656

HCCCN

Cyanoacetylene

hcccn

657

C₃H₃N

acrylonitrile

ch2chcn

658

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

659

CH₃N₃

methyl azide

ch3n3

660

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

661

CH₅N₃

Guanidine

guanidine

662

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

663

CH₆N₃⁺

guanidinium

ch6n3+

664

C₃H₇N

Cyclopropylamine

cpram

665

C₃H₇N

Azetidine

azet

666

C₄H₈

cyclobutane

cbutane

667

C₂H₈N₂

Ethylenediamine

ethdiam

668

CH₃NHNHCH₃

dimethyl hydrazine

dmh

669

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

670

N(CH₃)₃

Trimethylamine

trimeam

671

P(CH₃)₃

trimethylphosphine

tmp

672

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

673

Li₂O₂

dilithium dioxide

li2o2

674

C₃O

Tricarbon monoxide

c3o

675

B₂O₂

Diboron dioxide

b2o2

676

CO₃

Carbon trioxide

co3

677

CO₃^--

carbonate

co3--

678

NO₃

Nitrogen trioxide

no3

679

NO₃^-

nitrate anion

no3-

680

NO₃⁺

nitrogen trioxide cation

no3+

681

SO₃^-

Sulfur trioxide anion

so3-

682

SO₃⁺

Sulfur trioxide cation

so3+

683

SeO₃

selenium trioxide

seo3

684

TeO₃

Tellurium trioxide

teo3

685

HCO₃^-

bicarbonate anion

hco3-

686

HSO₃

Hydroxysulfonyl radical

hso3

687

NH₂NO₂

nitramide

nh2no2

688

C₂H₂CO

cyclopropenone

c2h2co

689

HCCCHO

2-propynal

hcccho

690

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

691

H₂CO₃

Carbonic acid

h2co3

692

H₂CS₃

thiocarbonic acid

h2cs3

693

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

694

H₂SO₃

Sulfurous acid

h2so3

695

C₂H₃NO

Nitrosoethylene

c2h3no

696

CH₃COO^-

acetate anion

ch3coo-

697

CH₃ONO

Methyl nitrite

ch3ono

698

NH₂COOH

Carbamic acid

nh2cooh

699

H₃BO₃

Boric acid

h3bo3

700

H₃CO₃⁺

carbonic acid, protonated

h3co3+

701

C₃H₄O

2-Propyn-1-ol

c107197

702

C₃H₄O

allenol

c9000071

703

C₃H₄O

Cyclopropanone

cpone

704

C₃H₄O

Methylketene

c6004440

705

NH₂CONH₂

Urea

urea

706

NH₂CONH₂⁺

Urea cation

urea+

707

NH₂CSNH₂

Thiourea

thiourea

708

C₂H₄O₂

1,3-dioxetane

c2h4o2

709

CH₃COOH

Acetic acid

ch3cooh

710

CH₃OCHO

methyl formate

ch3ocho

711

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

712

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

713

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

714

CH₃COCH₂

Acetonyl radical

ch3coch2

715

CH₃CHNOH

Acetaldoxime

acetaldoxime

716

CH₃CONH₂

Acetamide

acetamide

717

HCONHCH₃

N-methylformamide

nmfa

718

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

719

H₂NCOHNH₂⁺

urea, protonated

ureah+

720

C₂H₅OO

ethylperoxy radical

c2h5oo

721

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

722

C₃H₆O

2-Propen-1-ol

c107186

723

C₃H₆O

Oxetane

oxetane

724

C₃H₆O

Propylene oxide

prox

725

CH₃COCH₃

Acetone

acetone

726

CH₃COCH₃^-

acetone anion

ch3coch3-

727

C₃H₆S

Thietane

thietane

728

C₃H₆S

Thiirane, methyl-

methiirane

729

CH₃CSCH₃

Thioacetone

ch3csch3

730

C₂H₆O₂

1,2-Ethanediol

ethdiol

731

CH₃OOCH₃

dimethylperoxide

dmp

732

CH₃SOCH₃

Dimethyl sulfoxide

dmso

733

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

734

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

735

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

736

HOCH₂CH₂NH₂

monoethanolamine

mea

737

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

738

CH₃OC₂H₅

Ethane, methoxy-

etome

739

C₃H₇SH

1-Propanethiol

prsh

740

CH₃CHSHCH₃

2-Propanethiol

isoprsh

741

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

742

Na₂F₂

Sodium Fluoride Dimer

na2f2

743

Na₂Cl₂

Disodium dichloride

na2cl2

744

C₂F₂

difluoroacetylene

c2f2

745

C₂Cl₂

dichloroacetylene

c2cl2

746

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

747

ClNO₂

Nitryl chloride

clno2

748

ClONO

chlorine nitrite

clono

749

BrONO

Bromine nitrite

brono

750

N₂F₂

(Z)-Difluorodiazene

n2f2_z

751

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

752

COFCl

Carbonic chloride fluoride

cofcl

753

CCl₂O

Phosgene

cl2co

754

Cl₂CS

Thiophosgene

cl2cs

755

COBr₂

Carbonic dibromide

cobr2

756

BF₃^-

Borane, trifluoro- anion

bf3-

757

AlF₂Cl

Aluminum chloride difluoride

alclf2

758

ScF₃

Scandium trifluoride

ScF3

759

AlFCl₂

Aluminum dichloride fluoride

alcl2f

760

AlCl₃

Aluminum trichloride

alcl3

761

BBr₃

Boron tribromide

bbr3

762

AlBr₃

Aluminum Bromide

albr3

763

ClO₃

Chlorine trioxide

clo3

764

ClO₃^-

chlorate anion

clo3-

765

BrO₃^-

Bromate anion

bro3-

766

CF₃

Trifluoromethyl radical

cf3

767

CF₃^-

Trifluoromethyl anion

cf3-

768

CF₃⁺

Trifluoromethyl cation

cf3+

769

SiF₃

Silicon trifluoride radical

sif3

770

SiF₃⁺

Silicon trifluoride cation

sif3+

771

CCl₃

Trichloromethyl radical

ccl3

772

CCl₃^-

Trichloromethyl anion

ccl3-

773

CCl₃⁺

Trichloromethyl cation

ccl3+

774

SiCl₃

trichlorosilyl radical

sicl3

775

SiCl₃⁺

trichlorosilyl cation

sicl3+

776

FOOF

Perfluoroperoxide

foof

777

F₂SO

Thionyl Fluoride

f2so

778

FSSF

Difluorodisulfane

fssf

779

S₂F₂

Thio-thionyl fluoride

s2f2

780

SOCl₂

thionyl chloride

socl2

781

SeOCl₂

selenium oxychloride

seocl2

782

NF₃^-

Nitrogen trifluoride anion

nf3-

783

NF₃⁺

Nitrogen trifluoride cation

nf3+

784

PF₃

Phosphorus trifluoride

pf3

785

AsF₃

Arsenic trifluoride

asf3

786

PCl₃

Phosphorus trichloride

pcl3

787

SbF₃

Antimony Trifluoride

sbf3

788

AsCl₃

Arsenous trichloride

ascl3

789

SbCl₃

Antimony Trichloride

sbcl3

790

PBr₃

Phosphorus tribromide

pbr3

791

AsBr₃

Arsenic tribromide

asbr3

792

NI₃

Nitrogen triiodide

ni3

793

PI₃

Phosphorus triiodide

pi3

794

ClSSCl

Disulfur dichloride

s2cl2

795

SF₃

Sulfur trifluoride

sf3

796

ClF₃

Chlorine trifluoride

clf3

797

BrF₃

Bromine trifluoride

brf3

798

IF₃

iodone trifluoride

if3

799

CHF₂Cl

difluorochloromethane

chf2cl

800

CHFCl₂

fluorodichloromethane

chfcl2

801

CDCl₃

trichloromethane-d

cdcl3

802

CHCl₃

Chloroform

chcl3

803

SiHCl₃

Trichlorosilane

sihcl3

804

CHF₂I

difluoroiodomethane

chf2i

805

CHFClI

fluorochloroiodomethane

chfcli

806

CHCl₂I

dichloroiodomethane

chcl2i

807

CHClBr₂

Methane, dibromochloro-

chclbr2

808

CHBr₃

bromoform

chbr3

809

CHI₃

Iodoform

chi3

810

C₂H₂F₂

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

c2h2f2e

811

C₂H₂F₂

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

c2h2f2z

812

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

813

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

814

CHClCHCl

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

chclchcle

815

CHClCHCl

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

chclchclz

816

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

817

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

818

CH₃COF

Acetyl fluoride

ch3cof

819

CH₂ClCHO

chloroacetaldehyde

ch2clcho

820

CH₃COCl

Acetyl Chloride

ch3cocl

821

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

822

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

823

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

824

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

825

CH₂CFCH₃

2-fluoropropene

2fpro

826

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

827

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

828

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

829

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

830

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

831

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

832

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

833

CH₃CH₂CH₂Br

n-propyl bromide

prbr

834

CH₃CHBrCH₃

i-propyl bromide

iprbr

835

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

836

C₅H₅

cyclopentadienyl radical

c5h5

837

C₅H₅^-

cylopentadienyl anion

c5h5-

838

C₅H₆

1,3-Cyclopentadiene

c542927

839

C₅H₆

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

c78808

840

C₅H₆

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

c2004695

841

C₅H₆

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

c1574409

842

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

843

C₅H₆

Cyclopropylacetylene

c6746947

844

C₅H₇

1,3-pentadienyl radical

pdyl

845

C₅H₇

cyclopentenyl radical

cpyl

846

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

847

C₅H₈

1,2-Pentadiene

c591957

848

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

849

C₅H₈

1,3-Pentadiene, (E)-

c2004708

850

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

851

C₅H₈

1,4-Pentadiene

c591935

852

C₅H₈

1-pentyne

a1pentyne

853

C₅H₈

2,3-Pentadiene

c591968

854

C₅H₈

Cyclobutane, methylene-

c1120565

855

C₅H₈

Cyclopentene

c142290

856

C₅H₈

Ethenylcyclopropane

c693867

857

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

858

C₅H₁₀

1-Butene, 2-methyl-

c563462

859

C₅H₁₀

2-Butene, 2-methyl-

c513359

860

C₅H₁₀

2-Pentene, (E)-

c646048

861

C₅H₁₀

2-Pentene, (Z)-

c627203

862

C₅H₁₀

Cyclopentane

c287923

863

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

864

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

865

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

866

C₅H₁₂

Butane, 2-methyl-

buta2

867

C₅H₁₂

Pentane

pentane

868

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

869

Si(CH₃)₄

tetramethylsilane

tms

870

N₂O₃

Dinitrogen trioxide

n2o3

871

C₃H₂N₂

Malononitrile

c3h2n2

872

CH₂N₄

1H-Tetrazole

1htz

873

C₃H₃N₂

imidazolyl radical

874

C₃H₃N₂^-

imidizolyl anion

im-

875

C₂H₃N₃

1H-1,2,4-Triazole

c288880

876

C₄H₄N

pyrrolide radical

c4h4n

877

C₄H₄N^-

pyrrolide anion

c4h4n-

878

C₃H₄N₂

1H-Imidazole

1himidaz

879

C₃H₄N₂

1H-Pyrazole

1hpyraz

880

C₃H₄N₂

4H-Imidazole

imid4h

881

C₄H₅N

(E)-2-Butenenitrile

c627269

882

C₄H₅N

(Z)-2-Butenenitrile

c1190767

883

C₄H₅N

2H-pyrrole

pyrrole2

884

C₄H₅N

3H-pyrrole

pyrrole3

885

C₄H₅N

Cyclopropanecarbonitrile

c5500210

886

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

887

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

888

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

889

C₄H₆N⁺

pyrrole, protonated

ppyr

890

C₃H₆N₂

3-Aminopropionitrile

c151188

891

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

892

CH₃CH₂CH₂CN

Butanenitrile

c109740

893

C₅H₈

Bicyclo[2.1.0]pentane

c185944

894

C₅H₈

Spiropentane

c157404

895

C₄H₉N

Cyclobutylamine

cbam

896

C₄H₉N

Pyrrolidine

pyrrolidine

897

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

898

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

899

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

900

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

901

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

902

NH(C₂H₅)₂

diethylamine

dea

903

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

904

C₃O₂⁺

Carbon suboxide cation

c3o2+

905

MgCO₃

Magnesium Carbonate

mgco3

906

BeCO₃

Beryllium Carbonate

beco3

907

ONONO

Nitrosyl nitrite

onono

908

PO₄^---

phosphate

po4---

909

SO₄^--

sulfate

so4--

910

HOONO₂

peroxy nitric acid

hoono2

911

HSO₄^-

bisulfate anion

hso4-

912

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

913

C₃H₂O₂

Propiolic acid

c3h2o2

914

CHOCOOH

oxo acetic acid

oaa

915

H₂SO₄

Sulfuric acid

h2so4

916

H₂SeO₄

Selenic acid

h2seo4

917

C₃H₃NO

Oxazole

oxazole

918

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

919

CH₃NO₃

Methyl nitrate

ch3no3

920

H₃PO₄

Phosphoric Acid

h3po4

921

C₄H₄O

Furan

furan

922

C₄H₄O⁺

Furan cation

furan+

923

C₄H₄S

Thiophene

furans

924

C₃H₄O₂

β–Propiolactone

beta

925

C₃H₄O₂

2-Propenoic acid

propenoic2

926

C₃H₄O₂

Methyl glyoxal

megly

927

C₃H₄O₂

propanedial

928

C₃H₄O₂

propenalol

929

HOCHCCHOH

allenediol

aldiol

930

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

931

C₂H₄O₃

trioxolane124

triox

932

HOCH₂COOH

Hydroxyacetic acid

hac

933

CH₂CHCONH₂

Acrylamide

c79061

934

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

935

CH₅N₃S

Hydrazinecarbothioamide

c79196

936

H₂NCH₂COOH

Glycine

glycine

937

C₄H₆O

cis-2-butenal

butenal2c

938

C₄H₆O

Cyclobutanone

cbutone

939

C₄H₆O

Furan, 2,3-dihydro-

furan23h

940

C₄H₆O

Furan, 2,5-dihydro-

furan25h

941

CH₂CHOCHCH₂

Vinyl ether

vinylether

942

CHOCHCHCH₃

2-Butenal

butenal2

943

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

944

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

945

C₂H₆N₂O

Urea, methyl-

c598505

946

C₃H₆O₂

1,3-Dioxolane

dioxolane

947

CH₃CH₂COOH

Propanoic Acid

propanoic

948

CH₃COOCH₃

methyl acetate

aame

949

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

950

C₃H₇NO

dimethylformamide

dmf

951

C₃H₇NO

Propanamide

propanam

952

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

953

C₄H₈O

Cyclobutanol

c2919235

954

C₄H₈O

Furan, tetrahydro-

thf

955

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

956

CH₃COCH₂CH₃

2-Butanone

buta2one

957

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

958

CHOCH₂CH₂CH₃

Butanal

butanal

959

C₃H₈O₂

1,3-Propanediol

c504632

960

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

961

C₃H₈O₂

Methane, dimethoxy-

c109875

962

C₃H₈O₂

Propylene glycol

c57556

963

C₃H₈S₂

1,3-Propanedithiol

c109808

964

C₄H₁₀O

1-Butanol

butanol1

965

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

966

C₄H₁₀O

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

butanol2

967

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

968

C₄H₁₀O

Ethoxy ethane

etoet

969

C₄H₁₀O

Propane, 2-methoxy-

c598538

970

C₄H₁₀O⁺

1-Butanol cation

butanol1+

971

C₂H₅SC₂H₅

Diethyl sulfide

etset

972

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

973

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

974

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

975

FNO₃

Fluorine nitrate

fno3

976

ClONO₂

Chlorine nitrate

clono2

977

BrONO₂

Bromine nitrate

brono2

978

TiCl₄

Titanium tetrachloride

ticl4

979

ClO₄^-

perchlorate anion

clo4-

980

BF₄^-

tetrafluoroboron anion

bf4-

981

ClFO₃

Perchloryl fluoride

clfo3

982

SO₂F₂

Sulfuryl fluoride

so2f2

983

SO₂Cl₂

Sulfuryl chloride

so2cl2

984

F₃NO

Nitrogen trifluoride oxide

f3no

985

F₃PO

Phosphoryl fluoride

pf3o

986

Cl₃PO

Phosphoryl chloride

pcl3o

987

CF₄

Carbon tetrafluoride

cf4

988

SiF₄

Silicon tetrafluoride

sif4

989

TiF₄

Titanium tetrafluoride

tif4

990

CFCl₃

Trichloromonofluoromethane

cfcl3

991

GeF₄

Germanium tetrafluoride

gef4

992

CCl₄

Carbon tetrachloride

ccl4

993

CCl₄⁺

Carbon tetrachloride cation

ccl4+

994

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

995

SiCl₄

Silane, tetrachloro-

sicl4

996

CF₃I

trifluoroiodomethane

cf3i

997

CBrCl₃

Methane, bromotrichloro-

cbrcl3

998

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

999

GeCl₄

Germanium Tetrachloride

gecl4

1000

CCl₃I

trichloroiodomethane

ccl3i

1001

CFBr₃

fluorotribromomethane

cfbr3

1002

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1003

CF₂I₂

difluorodiiodomethane

cf2i2

1004

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1005

CBr₃I

tribromoiododmethane

cbr3i

1006

CI₄

tetraiodomethane

ci4

1007

SiI₄

silicon tetraiodide

sii4

1008

ClOF₃

Chlorine trifluoride oxide

clof3

1009

C₂HF₃

Trifluoroethylene

c2hf3

1010

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1011

CHClCCl₂

Trichloroethylene

chclccl2

1012

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1013

HSO₃F

Fluorosulfonic acid

hso3f

1014

CF₃OH

trifluoromethanol

cf3oh

1015

CHClCCHCl

1,3-dichloroallene

chclcchcl

1016

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1017

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1018

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1019

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1020

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1021

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1022

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1023

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1024

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1025

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1026

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1027

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1028

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1029

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1030

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1031

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1032

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1033

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1034

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1035

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1036

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1037

CH₃CClCHCH₃

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

bute2cl2e

1038

CH₃CClCHCH₃

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

bute2cl2z

1039

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1040

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1041

C₄H₉F

1-fluorobutane

butaf1

1042

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1043

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1044

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1045

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1046

XeF₄

Xenon tetrafluoride

xef4

1047

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1048

C₆H₂

hexatriyne

c6h2

1049

C₆H₄

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

c6h4e

1050

C₆H₄

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

c6h4z

1051

C₆H₄

Benzyne

benzyne

1052

C₆H₅

phenyl

1053

C₆H₅^-

phenyl anion

phenyl-

1054

C₆H₆

2,4-Hexadiyne

hexadiyne

1055

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1056

C₆H₆

Benzene

benzene

1057

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1058

C₆H₆

Trimethylenecycopropane

tmcp

1059

C₆H₆⁺

Benzene cation

c6h6+

1060

C₆H₈

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

c821078

1061

C₆H₈

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

c59660650

1062

C₆H₈

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

hexatri135

1063

C₆H₈

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

hetr234c

1064

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1065

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1066

C₆H₈

3-Methylenecyclopentene

c930267

1067

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1068

C₆H₈

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

c30830207

1069

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1070

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1071

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1072

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1073

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1074

C₆H₁₀

1,5-Hexadiene

c592427

1075

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1076

C₆H₁₀

1-Hexyne

hexyne1

1077

C₆H₁₀

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

hexdi24ee

1078

C₆H₁₀

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

hexdi24ez

1079

C₆H₁₀

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

hexdi24zz

1080

C₆H₁₀

2-Hexyne

c764352

1081

C₆H₁₀

3-Hexyne

hexyne3

1082

C₆H₁₀

cyclohexene

1083

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1084

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1085

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1086

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1087

C₆H₁₂

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

dmcb12t

1088

C₆H₁₂

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

dmcb13t

1089

C₆H₁₂

(E)-2-Hexene

e2hexene

1090

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1091

C₆H₁₂

(E)-hex-3-ene

e3hexene

1092

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1093

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1094

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1095

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1096

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1097

C₆H₁₂

3-methylenepentane

c760214

1098

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1099

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1100

C₆H₁₂

Cyclohexane

cyclohexane

1101

C₆H₁₂

Cyclopentane, methyl-

c96377

1102

C₆H₁₂

Ethylcyclobutane

c4806615

1103

C₆H₁₂

hex-1-ene

hexene1

1104

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1105

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1106

C₆H₁₄

Hexane

hexane

1107

C₆H₁₄

Pentane, 2-methyl-

penta2

1108

C₆H₁₄

Pentane, 3-methyl-

penta3

1109

C₄N₂

2-Butynedinitrile

c4n2

1110

C₄H₂N₂

Fumaronitrile

c4h2n2

1111

C₂H₂N₄

sym-tetrazine

ttz

1112

C₃H₃N₃

1,3,5-Triazine

triazine135

1113

CH₃N₅

5-Aminotetrazole

c4418615

1114

C₄H₄N₂

1,3-Diazine

diazine13

1115

C₄H₄N₂

Pyrazine

pyrazine

1116

C₄H₄N₂

Pyridazine

pyridazine

1117

C₄H₄N₂

Succinonitrile

c110612

1118

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1119

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1120

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1121

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1122

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1123

C₅H₅N

Pyridine

pyridine

1124

B₃N₃H₆

borazine

1125

C₆H₆

Fulvene

fulvene

1126

C₅H₆N⁺

Pyridinium

c5h6n

1127

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1128

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1129

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1130

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1131

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1132

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1133

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1134

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1135

C₅H₉N

Pentanenitrile

c110598

1136

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1137

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1138

C₅H₁₁N

Cyclopentanamine

cypentam

1139

C₅H₁₁N

Piperidine

piper

1140

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1141

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1142

Li₂CO₃

Lithium Carbonate

li2co3

1143

Na₂CO₃

Sodium Carbonate

na2co3

1144

C₂O₄^--

oxalate anion

c2o4

1145

C₂H₂O₄

Oxalic Acid

oxalic

1146

C₂H₃NO₃

Oxamic acid

oxamic

1147

C₄H₄O₂

2(5H)-Furanone

furanone

1148

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1149

C₂H₄N₂O₂

Oxalamide

oxalamide

1150

C₂H₄N₂S₂

Ethanedithioamide

c79403

1151

C₂H₄CO₃

Ethylene carbonate

etco3

1152

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1153

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1154

C₂H₄O₄

Formic acid dimer

fadimer

1155

C₄H₅NO

3-Methylisoxazole

isox3m

1156

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1157

C₄H₅NS

4-Methylthiazole

c693958

1158

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1159

C₅H₆O

2-methylfuran

furan2m

1160

C₅H₆O

3-Methylfuran

furan3m

1161

C₅H₆S

Thiophene, 2-methyl-

c554143

1162

C₅H₆S

Thiophene, 3-methyl-

c616444

1163

C₄H₆O₂

2,3-Butanedione

c431038

1164

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1165

C₄H₆O₂

Crotonic Acid

crot

1166

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1167

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1168

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1169

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1170

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1171

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1172

C₄H₆OS

Vinyl sulfoxide

c1115157

1173

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1174

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1175

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1176

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1177

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1178

C₄H₇NO

2-Pyrrolidinone

c616455

1179

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1180

C₄H₇NO

Methacrylamide

c79390

1181

C₄H₇NO

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

c1120645

1182

C₃H₇ONO

Propyl nitrite

prono

1183

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1184

CH₃CH(NH₂)COOH

Alanine

alanine

1185

CH₃NHCH₂COOH

Sarcosine

sarcosine

1186

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1187

NH₂COOC₂H₅

Urethane

urethane

1188

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1189

C₅H₈O

Cyclopentanone

c120923

1190

C₅H₈O

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

c1487156

1191

C₅H₈O

Methyl cyclopropyl ketone

c765435

1192

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1193

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1194

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1195

C₄H₈O₂

1,3-Dioxane

dioxan13

1196

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1197

C₄H₈O₂

1,4-Dioxane

dioxan14

1198

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1199

C₄H₈O₂

Ethyl acetate

c141786

1200

C₄H₈OS

s-Ethyl thioacetate

c625605

1201

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1202

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1203

C₄H₉NO

Butanamide

c541355

1204

C₄H₉NO

Propanamide, 2-methyl-

c563837

1205

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1206

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1207

C₅H₁₀O

2-methylbutyraldehyde

2meba

1208

C₅H₁₀O

2-Pentanone

mpk

1209

C₅H₁₀O

Cyclopentanol

c96413

1210

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1211

C₅H₁₀O

Pentanal

pal

1212

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1213

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1214

C₅H₁₀S

Cyclopentanethiol

c1679078

1215

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1216

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1217

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1218

C₄H₁₀O₂

1,3-Butanediol

budiol13

1219

C₄H₁₀O₂

1,4-Butanediol

budiol14

1220

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1221

C₄H₁₀OS

Diethyl sulfoxide

c70291

1222

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1223

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1224

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1225

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1226

C₅H₁₂O

1-Pentanol

pentanol1

1227

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1228

C₅H₁₂O

2-Pentanol

peol2

1229

C₅H₁₂O

3-Pentanol

pentan3ol

1230

C₅H₁₂O

Butane, 1-methoxy-

meobu

1231

C₅H₁₂O

Propane, 1-ethoxy-

proet

1232

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1233

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1234

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1235

C₅H₁₂S

1-Pentanethiol

c110667

1236

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1237

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1238

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1239

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1240

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1241

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1242

C₅H₁₂S

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

c6163640

1243

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1244

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1245

B₂F₄

Diboron tetrafluoride

b2f4

1246

B₂Cl₄

Diboron tetrachloride

b2cl4

1247

C₂F₄

Tetrafluoroethylene

c2f4

1248

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1249

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1250

CFClCClF

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

cfclcclf

1251

CFClCFCl

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

cfclcfcl

1252

C₂FCl₃

fluorotrichloroethene

c2fcl3

1253

C₂Cl₄

Tetrachloroethylene

c2cl4

1254

CF₃OF

Trifluoromethylhypofluorite

cf3of

1255

SOF₄

Sulfur tetrafluoride oxide

sof4

1256

AsF₅

Arsenic pentafluoride

asf5

1257

PCl₅

Phosphorus pentachloride

pcl5

1258

SF₅

Sulfur pentafluoride

sf5

1259

SF₅⁺

pentafluoro sulfur cation

sf5+

1260

SbCl₅

Antimony pentachloride

sbcl5

1261

BrF₅

bromine pentafluoride

brf5

1262

ClF₅

chlorinepentafluoride

clf5

1263

IF₅

pentafluoroiodine

if5

1264

CF₃CHO

trifluoroacetaldehyde

cf3cho

1265

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1266

CHFClCHClF

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

chfclchclf

1267

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1268

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1269

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1270

CHFClCHFCl

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

chfclchfcl

1271

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1272

CF₃COOH

trifluoroacetic acid

cf3cooh

1273

C₄H₃ClO

Furan, 2-chloro

fur2cl

1274

C₄H₃ClO

Furan,3-chloro

fur3cl

1275

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1276

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1277

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1278

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1279

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1280

C₄H₈Cl₂

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

c2211678

1281

C₄H₈Cl₂

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

c4028562

1282

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1283

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1284

C₆H₅CH₂

benzyl radical

benzyl

1285

C₆H₅CH₃

toluene

1286

C₇H₈

cycloheptatriene

cht

1287

C₇H₈

Norbornadiene

norbor

1288

C₇H₈

Quadricyclane

qucy

1289

C₇H₁₂

Norbornane

nor

1290

C₇H₁₄

cycloheptane

c7h14

1291

C₇H₁₆

2-methylhexane

2mhex

1292

C₇H₁₆

3-methylhexane

hex3m

1293

C₇H₁₆

heptane

1294

C₆H₇N

2-Methylpyridine

1295

C₆H₅NH₂

aniline

1296

C₆H₁₃N

2-Methylpiperidine

pip2m

1297

C₆H₁₃N

cyclohexanamine

cham

1298

C₆H₁₅N

triethylamine

tea

1299

N₂O₅

Dinitrogen pentoxide

n2o5

1300

C₄H₂O₃

Maleic Anhydride

malan

1301

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1302

C₅H₄O₂

furfural

1303

C₆H₅O

phenoxy radical

phenoxy

1304

C₅H₅NO

2(1H)-Pyridinone

c72762006

1305

C₅H₅NO

2(3H)-Pyridinone

c9000048

1306

C₅H₅NO

2(5H)-Pyridinone

c9000037

1307

C₅H₅NO

2-Pyridinol

c109104

1308

C₅H₅NO

3(2H)-Pyridinone

c9000004

1309

C₅H₅NO

3(4H)-Pyridinone

c9000026

1310

C₅H₅NO

3(6H)-Pyridinone

c9000015

1311

C₅H₅NO

3-Pyridinol

c109002

1312

C₅H₅NO

4(1H)-Pryidinone

c9000060

1313

C₅H₅NO

4(3H)-Pryidinone

c9000059

1314

C₅H₅NO

4-Pyridinol

c626642

1315

C₆H₅OH

phenol

1316

C₆H₆O

2,4-Cyclohexadienone

c24599573

1317

C₆H₆O

2,5-Cyclohexadienone

c5664335

1318

C₆H₅SH

Benzenethiol

phsh

1319

HO₂CCHNH₂CH₂OH

Serine

serine

1320

C₅H₈O₂

Acetylacetone

acac

1321

C₄H₈O₂S

Sulfolane

sulfolane

1322

CH(C₂H₃)₃

trivinyl methane

tvm

1323

C₆H₁₀O

cyclohexanone

chexo

1324

C₆H₁₂O

hexanal

c6h12o

1325

C₃H₇OC₃H₇

di-n-propyl ether

propr

1326

CF₃COO^-

trifluoro acetate anion

cf3coo-

1327

CF₃COF

trifluoroacetyl fluoride

cf3cof

1328

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1329

PF₆

Hexafluorophosphate neutral

pf6

1330

PF₆^-

Hexafluorophosphate ion

pf6-

1331

SeF₆

Selenium hexafluoride

sef6

1332

SF₅Cl

sulfur chloropentafluoride

sf5cl

1333

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1334

CF₃CHCl₂

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

cf3chcl2

1335

CHCl₂CClF₂

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

chcl2cclf2

1336

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1337

C₆H₅F

Fluorobenzene

bzf

1338

C₆H₅Cl

chlorobenzene

bzcl

1339

C₆H₅Br

bromobenzene

bzbr

1340

C₈H₆

Calicene

calicene

1341

C₆H₅CCH

phenylacetylene

phac

1342

C₈H₆

benzocyclobutadiene

bcbd

1343

C₈H₆

Pentalene

pentalene

1344

C₆H₅CHCH₂

Styrene

styrene

1345

C₈H₈

cubane

1346

C₈H₈

cyclooctatetraene

cot

1347

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1348

CH₃C₆H₄CH₃

meta-xylene

mxylene

1349

CH₃C₆H₄CH₃

paraxylene

pxylene

1350

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1351

C₈H₁₆

cyclooctane

cyclooct

1352

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1353

C₈H₁₈

Octane

c8h18

1354

C₆H₅CN

phenyl cyanide

phcn

1355

C₆H₁₂N₂

Triethylenediamine

ted

1356

C₄O₄^--

squarate dianion

c4o4--

1357

S₈

Octasulfur

1358

C₆H₄O₂

parabenzoquinone

pbq

1359

C₄H₄N₂O₂

Uracil

uracil

1360

C₆H₅OCH₃

Anisole

anisole

1361

C₅H₉NO₂

Proline

proline

1362

C₆H₁₂O₂

Methyl pivalate

c598981

1363

C₆H₁₂O₂

Hexanoic acid

hexa

1364

C₄F₄

tetrafluorcyclobutadiene

c4f4

1365

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1366

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1367

CF₂ClCF₂Cl

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

cf2clcf2cl

1368

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1369

CF₂ClCFCl₂

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

cf2clcfcl2

1370

CF₃CCl₃

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

cf3ccl3

1371

C₂F₆

hexafluoroethane

c2f6

1372

IF₇

Iodine heptafluoride

if7

1373

C₆H₄F₂

metadifluorobenzene

mdfb

1374

C₆H₄F₂

orthodifluorobenzene

odfb

1375

C₆H₄F₂

1,4-difluorobenzene

pdfb

1376

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1377

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1378

C₉H₈

Indene

indene

1379

C₉H₈

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

snt

1380

C₉H₁₂

n-propyl benzene

prbz

1381

C₉H₂₀

Nonane

nonane

1382

C(CN)₄

tetracyanomethane

c5n4

1383

C₅H₄N₄

purine

1384

C₈H₇N

Indole

indole

1385

C₃H₃N₃O₃

cyanuric acid

cyanuric

1386

C₆H₅NO₂

Nitrobenzene

c6h5no2

1387

C₆H₅COOH

benzoic acid

benzo

1388

CH₃COC₆H₅

acetophenone

acph

1389

C₃Cl₃N₃

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

c3cl3n3

1390

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1391

C₁₀H₈

Azulene

azu

1392

C₁₀H₈

naphthalene

naph

1393

C₁₀H₁₆

adamantane

1394

C₆N₄

Tetracyanoethylene

tcne

1395

C₆N₄^-

tetracyanoethylene anion

tcne-

1396

C₁₀H₂₂

Decane

decane

1397

C₄F₆

perfluorobutadiene

c4f6

1398

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1399

C₃F₈

perfluoropropane

c3f8

1400

Fe(CO)₅

Iron pentacarbonyl

ipc

1401

Fe(C₅H₅)₂

ferrocene

fecp2

1402

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1403

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1404

C₁₂H₈

Acenaphthylene

acenaph

1405

C₁₂H₈

biphenylene

biph

1406

C₁₂H₁₀

biphenyl

1407

C₁₂H₁₀

Heptalene

heptalene

1408

C₆H₁₂O₆

Inositol

inositol

1409

C₆F₆

hexafluorobenzene

c6f6

1410

C₁₃H₁₀

Fluorene

fluorene

1411

C₁₄H₁₀

Anthracene

anth

1412

C₁₄H₁₀

Phenanthrene

phenanthrene

1413

C₁₂H₁₀N₂

azobenzene

1414

C₆H₅COC₆H₅

benzophenone

1415

C₁₆H₁₀

Pyrene

pyrene

1416

C₁₈H₁₂

Tetracene

tetracene

1417

C₁₉H₁₆

Triphenylmethane

tpm

1418

C₂₄H₁₂

Coronene

coronene

1419

C₆₀

Buckminsterfullerene

c60

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