CCCBDB List of Species with completed calculations

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List of which calculations are completed at B97D3 /6-311G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li^-	Lithium atom anion	¹S	K_h
11	K	Potassium atom	²S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	KH	Potassium hydride	¹Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	ZnH⁺	Zinc, protonated
16	BeH₂⁺	Beryllium dihydride cation
17	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
18	Al^-	Aluminum atom anion	³P	K_h
19	Al⁺	Aluminum atom cation	¹S	K_h
20	Ga	Gallium atom	²P
21	Ga^-	Gallium atom anion	³P	O_h
22	Ga⁺	Gallium atom cation	¹S
23	GaH	Gallium monohydride	¹Σ	C_∞v
24	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
25	BH₃⁺	boron trihydride cation	²B₂	C_2v
26	BH₃⁺	boron trihydride cation		C_2v
27	AlH₃^-	aluminum trihydride anion		C_3v
28	BH₄^-	borohydride anion	¹A₁	T_d
29	C	Carbon atom	³P₀	K_h
30	Si^-	Silicon atom anion	⁴S	K_h
31	Ge	Germanium atom	³P	K_h
32	Ge^-	Germanium anion	⁴S	K_h
33	Ge⁺	Germanium cation	²P	K_h
34	CH	Methylidyne	²Π_1/2	C_∞v
35	SiH	Silylidyne	²Π	C_∞v
36	GeH	germylidene	²Π	C_∞v
37	CH₂^-	methylene anion	²B₁	C_2v
38	GeH₂	germylene	¹A₁	C_2v
39	CH₃	Methyl radical	²A₁	D_3h
40	SiH₃	Silyl radical	²A₁	C_3v
41	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
42	GeH₃	Germyl radical	²A₁	C_3v
43	GeH₃⁺	germyl cation	¹A₁^'	D_3h
44	CH₄	Methane	¹A₁	T_d
45	SiH₂D₂	silane-d2
46	SiH₄	Silane	¹A₁	T_d
47	GeH₄	Germane	¹A₁	T_d
48	SiH₅⁺	Silane, protonated
49	N	Nitrogen atom	⁴S	K_h
50	P	Phosphorus atom	⁴S	K_h
51	V⁺	Vanadium atom cation	⁵D	K_h
52	As	Arsenic atomic	⁴S	K_h
53	As^-	Arsenic anion	³P	K_h
54	As⁺	Arsenic cation	³P	K_h
55	PH	phosphorus monohydride	³Σ^-	C_∞v
56	AsH	Arsenic monohydride	³Σ	C_∞v
57	NH₂	Amino radical	²B₁	C_2v
58	NH₂⁺	Amino cation	³B₁	C_2v
59	NH₂⁺	Amino cation	¹A₁	C_2v
60	NH₃	Ammonia	¹A₁	C_3v
61	PH₃	Phosphine	¹A₁	C_3v
62	PH₃⁺	Phosphine cation	²A₁	C_3v
63	AsH₃	Arsine	¹A₁	C_3v
64	AsH₃⁺	Arsine cation	²A₁	C_3v
65	AsH₄⁺	Arsonium
66	NH₄	Ammonium radical
67	NH₄⁺	ammonium cation	¹A₁	T_d
68	PH₄	Phosphoranyl radical
69	PH₄⁺	phosphonium cation
70	O	Oxygen atom	³S	K_h
71	S	Sulfur atom
72	Se	Selenium atom	³P	K_h
73	Se^-	Selenium atom anion	²P	K_h
74	Se⁺	Selenium atom cation	⁴S	K_h
75	OH	Hydroxyl radical	²Π	C_∞v
76	OH^-	hydroxide anion	¹Σ	C_∞v
77	OH⁺	hydoxyl cation	³Σ	C_∞v
78	HS^-	mercapto anion	¹Σ	C_∞v
79	HS⁺	sulfur monohydride cation	³Σ	C_∞v
80	CrH	Chromium hydride	⁶Σ	C_∞v
81	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
82	HSe	Selenium monohydride	²Π	C_∞v
83	HSe^-	selenium monohydride anion	¹Σ	C_∞v
84	HSe⁺	selenium monohydride cation	³Σ	C_∞v
85	H₂O	Water	¹A₁	C_2v
86	H₂O^-	water anion	²A₁	C_2v
87	H₂O^-	water anion	²A^'	C_s
88	H₂O⁺	water cation	²B₁	C_2v
89	HDO	Water-d1	¹A₁	C_2v
90	H₂S	Hydrogen sulfide	¹A₁	C_2v
91	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
92	H₂Se	Hydrogen selenide	¹A₁	C_2v
93	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
94	H₃O⁺	hydronium cation	¹A₁	C_3v
95	H₃S⁺	Sulfonium cation	¹A₁	C_3v
96	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
97	F	Fluorine atom	²P	K_h
98	F^-	Fluorine atom anion	¹S	K_h
99	F⁺	Fluorine atom cation	³S	K_h
100	F⁺	Fluorine atom cation	¹D	K_h
101	Cl	Chlorine atom	²P	K_h
102	Cl^-	Chlorine atom anion	¹S	K_h
103	Cl⁺	Chlorine atom cation	³P	K_h
104	Cl⁺	Chlorine atom cation	¹D	K_h
105	Br	Bromine atom	²P	K_h
106	Br^-	Bromine atom anion	¹S	K_h
107	Br⁺	Bromine atom cation	³P	K_h
108	HF	Hydrogen fluoride	¹Σ	C_∞v
109	HF^-	hydrogen fluoride anion	²Σ	C_∞v
110	HF⁺	hydrogen fluoride cation	²Π	C_∞v
111	HCl	Hydrogen chloride	¹Σ	C_∞v
112	HCl^-	hydrogen chloride anion	²Σ	C_∞v
113	HCl⁺	hydrogen chloride cation	²Π	C_∞v
114	HBr	hydrogen bromide	¹Σ	C_∞v
115	HBr^-	hydrogen bromide anion	²Σ	C_∞v
116	HBr⁺	hydrogen bromide cation	²Π	C_∞v
117	HI⁺	Hydrogen iodide cation
118	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
119	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
120	H₂I⁺	Iodonium
121	Ne	Neon atom
122	Kr	Krypton atom	¹S	K_h
123	Kr⁺	Krypton cation	²P	K_h
124	HeLi⁺	Helium Lithium cation
125	ArH⁺	Argon hydride cation	¹Σ	C_∞v
126	KrH⁺	Protonated Krypton	¹Σ	C_∞v
127	NaLi	lithium sodium	¹Σ	C_∞v
128	Na₂	Sodium diatomic	¹Σ_g	D_∞h
129	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
130	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
131	LiAl	Lithium Aluminum
132	NaAl	Sodium aluminum	¹Σ	C_∞v
133	HBBH	Diborane(2)	³Σ_G	D_∞h
134	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
135	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
136	B₂H₆	Diborane	¹A_g	D_2h
137	B₂H₆⁺	Diborane cation
138	CaC	Calcium monocarbide
139	BSi	Boron silicide	⁴Σ	C_∞v
140	BSi	Boron silicide	²Σ	C_∞v
141	GeC	Germanium monocarbide	¹Σ	C_∞v
142	SiGe	Silicon Germanium
143	C₂H	Ethynyl radical	²Σ	C_∞v
144	C₂H^-	Ethynyl anion	¹Σ	C_∞v
145	C₂H₂	Acetylene	¹Σ_g	D_∞h
146	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
147	C₂H₂⁺	acetylene cation
148	H₂CC^-	vinylidene anion
149	HCCH^-	acetylene anion
150	HCCH^-	acetylene anion
151	Si₂H₂	disilyne
152	Si₂H₂	disilyne
153	Si₂H₂	disilyne
154	Si₂H₂	disilyne
155	CH₃Li	methyl lithium	¹A₁	C_3v
156	C₂H₃	vinyl	²A^'	C_s
157	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
158	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
159	C₂H₄	Ethylene	¹A_g	D_2h
160	C₂H₄⁺	Ethylene cation	²B₃	D₂
161	Si₂H₄	Disilene
162	Si₂H₄	Disilene
163	Si₂H₄	Disilene
164	C₂H₅	Ethyl radical	²A^'	C_s
165	C₂H₆	Ethane	¹A_1g	D_3d
166	Si₂H₆	disilane	¹E_u	D_3d
167	LiN	Lithium Nitride	³Σ	C_∞v
168	LiP	Lithium monophosphide
169	LiP	Lithium monophosphide
170	MgN	Magnesium Nitride
171	MgN	Magnesium Nitride
172	GaAs	Gallium arsenide	³Π
173	GaAs	Gallium arsenide	¹Σ
174	CN	Cyano radical	²Σ	C_∞v
175	SiP	Silicon monophosphide	²Π	C_∞v
176	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
177	N₂	Nitrogen diatomic
178	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
179	PN	Phosphorus mononitride	¹Σ	C_∞v
180	HCN	Hydrogen cyanide	¹Σ	C_∞v
181	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
182	HNC⁺	hydrogen isocyanide cation
183	HCP⁺	Phosphaethyne cation
184	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
185	LiNH₂	lithium amide
186	HBNH	Boranimine	¹Σ	C_∞v
187	H₂NN	Isodiazene
188	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
189	CH₂NH	Methanimine	¹A^'	C_s
190	CH₂NH⁺	Methanimine cation
191	CHNH₂	aminomethylene
192	CHNH₂⁺	Aminocarbene cation
193	BH₂NH₂	Boranamine
194	N₂H₄	Hydrazine	¹A	C₂
195	CH₃NH₂	methyl amine	¹A^'	C_s
196	SiH₃NH₂	Silane, amino
197	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
198	BH₃PH₃	borane phosphine
199	BH₃NH₃	borane ammonia	¹A₁	C_3v
200	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
201	N₂H₇⁺	ammonia ammonium dimer
202	LiSe	Lithium monoselenide
203	CaO	Calcium monoxide	¹Σ	C_∞v
204	CaS	Calcium sulfide	¹Σ	C_∞v
205	BO	boron monoxide	²Σ	C_∞v
206	GaO	Gallium monoxide	²Σ	C_∞v
207	GaS	Gallium monosulfide
208	CO	Carbon monoxide	¹Σ	C_∞v
209	CO^-	carbon monoxide anion	²Π	C_∞v
210	CO⁺	carbon monoxide cation	²Σ	C_∞v
211	SiO	Silicon monoxide	¹Σ	C_∞v
212	SiS	silicon monosulfide	¹Σ	C_∞v
213	CSe	Carbon monoselenide	¹Σ	C_∞v
214	GeO	Germanium monoxide	¹Σ	C_∞v
215	SiSe	Silicon Monoselenide
216	SiSe⁺	Silicon Monoselenide cation
217	GeSe	Germanium monoselenide
218	NO	Nitric oxide	²Π	C_∞v
219	NO^-	nitric oxide anion	³Σ	C_∞v
220	NO⁺	nitric oxide cation	¹Σ	C_∞v
221	PO	Phosphorus monoxide	²Π	C_∞v
222	PS	phosphorus sulfide	²Σ	C_∞v
223	NSe	Nitrogen monoselenide	²Π	C_∞v
224	AsS	Arsenic monosulfide	²Π	C_∞v
225	PSe	Phosphorus monoselenide	²Π	C_∞v
226	AsSe	Arsenic monoselenide	²Π	C_∞v
227	O₂	Oxygen diatomic	³Σ_g	D_∞h
228	O₂^-	oxygen diatomic anion	²Π	D_∞h
229	O₂^--	dioxygen dianion
230	SO	Sulfur monoxide	³Σ	C_∞v
231	SO	Sulfur monoxide	¹Σ	C_∞v
232	SO⁺	sulfur monoxide cation	²Π	C_∞v
233	S₂	Sulfur diatomic	³Σ_g	D_∞h
234	SeO	Selenium monoxide	³Σ	C_∞v
235	Se₂	Selenium diatomic	³Σ_g	D_∞h
236	LiOH	lithium hydroxide	¹Σ	C_∞v
237	KOH	Potassium hydroxide	¹Σ	C_∞v
238	BeOH	beryllium monohydroxide	²A^'	C_s
239	HBO	Boron hydride oxide	¹Σ	C_∞v
240	HBS	hydrogen boron sulfide	¹Σ	C_∞v
241	COH	Hydroxymethylidyne
242	HCO	Formyl radical	²A^'	C_s
243	HCO^-	formyl anion	¹A^'	C_s
244	HCO⁺	Formyl cation	¹Σ	C_∞v
245	HNO	Nitrosyl hydride	¹A^'	C_s
246	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
247	HO₂⁺	Hydroperoxy cation	³A^"	C_s
248	HSO⁺	Sulfur Monoxide, S-protonated
249	SOH	Sulfur Hydroxide
250	SOH⁺	Sulfur Monoxide, protonated
251	H₂CO	Formaldehyde	¹A₁	C_2v
252	H₂CO^-	formaldehyde anion	²A^'	C_s
253	H₂CO^-	formaldehyde anion
254	H₂CO⁺	formaldehyde cation	²B₂	C_2v
255	H₂CS	Thioformaldehyde	¹A₁	C_2v
256	H₂CS^-	thioformaldehyde anion
257	H₂CS^-	thioformaldehyde anion
258	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
259	H₂CSe	Selenoformaldehyde
260	H₂O₂	Hydrogen peroxide	¹A	C₂
261	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
262	H₂OO	water oxide
263	HOSH	hydrogen thioperoxide
264	H₂S₂	Disulfane	¹A	C₂
265	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
266	H₂Se₂	hydrogen diselenide
267	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
268	CH₃O^-	methoxy anion	¹A₁	C_3v
269	NH₂OH	hydroxylamine	¹A^'	C_s
270	NH₂OH⁺	Hydroxylamine cation
271	NH₂SH	Thiohydroxylamine
272	NH₂SH	Thiohydroxylamine
273	NH₃S	sulfidoazane
274	CH₃OH	Methyl alcohol	¹A^'	C_s
275	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
276	CH₃SH	Methanethiol	¹A^'	C_s
277	SiH₃OH	silanol
278	NH₂OH₂⁺	protonated hydroxylamine
279	NH₃OH⁺	N-protonated hydroxylamine
280	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
281	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
282	LiF	lithium fluoride	¹Σ	C_∞v
283	LiCl	lithium chloride	¹Σ	C_∞v
284	NaF⁺	sodium fluoride cation	²Σ	C_∞v
285	LiBr	Lithium Bromide	¹Σ	C_∞v
286	LiI	Lithium Iodide
287	NaI	Sodium Iodide
288	LiF⁺	lithium fluoride cation	²Π	C_∞v
289	CaBr	Calcium monobromide
290	BF	Boron monofluoride	¹Σ	C_∞v
291	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
292	GaF	Gallium monofluoride	¹Σ	C_∞v
293	AlBr	Aluminum monobromide
294	GaCl	Gallium monochloride	¹Σ_G	C_∞v
295	GaBr	Gallium monobromide
296	CF	Fluoromethylidyne	²Π	C_∞v
297	SiCl	Clorosilylidyne	²Π	C_∞v
298	CBr	Carbon monobromide	²Π	C_∞v
299	GeF	Germanium monofluoride	²Π	C_∞v
300	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
301	GeCl	Germanium monochloride	²Π	C_∞v
302	GeCl⁺	Germanium monochloride cation
303	SiBr	Silicon monobromide	²Π	C_∞v
304	SiBr⁺	Silicon monobromide cation
305	NCl	nitrogen monochloride	³Σ	C_∞v
306	AsCl	Arsenic monochloride	³Σ	C_∞v
307	PBr	Phosphorus monobromide
308	ClO	Monochlorine monoxide	²Π	C_∞v
309	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
310	SF	Monosulfur monofluoride	²Π	C_∞v
311	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
312	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
313	BrO	Bromine monoxide	²Π	C_∞v
314	BrO⁺	Bromine monoxide cation
315	SBr	Sulfur monobromide radical
316	SBr⁺	Sulfur monobromide cation
317	SeCl	Selenium monochloride	²Π	C_∞v
318	SeBr	Selenium monobromide
319	BrCl	Bromine monochloride	¹Σ	C_∞v
320	F₂	Fluorine diatomic	¹Σ_g	D_∞h
321	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
322	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
323	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
324	ClF⁺	clorine monofluoride cation	²Π	C_∞v
325	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
326	BrF	Bromine monofluoride	¹Σ	C_∞v
327	Br₂	Bromine diatomic	¹Σ_g	D_∞h
328	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
329	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
330	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
331	HCF	Fluoromethylene	¹A^'	C_s
332	HCF	Fluoromethylene	³A^"	C_s
333	HSiF	fluorosilylene
334	HSiCl	Chlorosilylene
335	HSiBr	monobromosilylene
336	HOF	Hypofluorous acid	¹A^'	C_s
337	HOCl	hypochlorous acid	¹A^'	C_s
338	HOCl⁺	hypochlorous acid cation
339	F₂H⁺	Fluorine, protonated	¹A^'	C_s
340	ClFH⁺	Chlorine fluoride, F-protonated
341	FClH⁺	Chlorine fluoride, Cl-protonated
342	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
343	CH₂Br	bromomethyl radical
344	CH₂F	fluoromethyl radical	²A	C_s
345	CH₂F⁺	fluoromethyl cation
346	CH₂Cl⁺	chloromethyl cation
347	CH₂Cl	chloromethyl radical	²A^'	C_s
348	CH₂Cl	chloromethyl radical	²B₁	C_2v
349	NH₂Cl	chloramine	¹A^'	C_s
350	CH₃F⁺	methyl fluoride cation
351	CH₃F	Methyl fluoride	¹A₁	C_3v
352	CH₃Cl	Methyl chloride	¹A₁	C_3v
353	CH₃Cl⁺	Methyl chloride cation
354	SiH₃F	monofluorosilane	¹A₁	C_3v
355	SiH₃Cl	chlorosilane	¹A₁	C₁
356	CH₃Br	methyl bromide	¹A₁	C_3v
357	GeH₃F	monofluorogermane
358	GeH₃Cl	monochlorogermane
359	SiH₃Br	bromosilane	¹A₁	C_3v
360	NH₃Cl⁺	protonated monochloroammonia
361	CH₃ClH⁺	methyl chloride, protonated
362	NH₄Cl	Ammonium chloride
363	LiNe⁺	Lithium Neon cation
364	Ar₂	Argon diatomic	¹S_g	D_∞h
365	C₃	carbon trimer	¹Σ_g	D_∞h
366	C₃	carbon trimer	¹A₁	C_2v
367	SiC₂	Silicon dicarbide
368	C₃H₄	cyclopropene	¹A₁	C_2v
369	CH₂CCH₂	allene	¹A₁	D_2d
370	CH₃CCH	propyne	¹A^'	C_3v
371	C₃H₆	Cyclopropane	¹A₁^'	D_3h
372	CH₂CHCH₃	Propene	¹A^'	C_s
373	C₃H₇	n-Propyl radical	²A^"	C₁
374	C₃H₇⁺	cyclopropane, protonated
375	CH₃CHCH₃	Isopropyl radical	²A	C₂
376	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
377	C₃H₈	Propane	¹A₁	C_2v
378	Si₃H₈	trisilane
379	LiCN	lithium cyanide	¹Σ	C*V LiCN
380	KCN	Potassium cyanide	¹Σ	C_∞v
381	KCN	Potassium cyanide	¹Σ	C_∞v
382	KCN	Potassium cyanide	¹A^'	C_s
383	ZnCN	Zinc monocyanide	²Σ	C_∞v
384	ZnNC	Zinc isocyanide	²Σ	C_∞v
385	AlCN	Aluminum monocyanide
386	AlNC	Aluminum isocyanide
387	CNN	Diazocarbene
388	N₃	azide radical	²Π_g	D_∞h
389	N₃⁺	azide cation	³Σ	C_∞v
390	HN₃	hydrogen azide	¹A^'	C_s
391	HN₃⁺	Hydrazoic acid cation
392	HNCNH	diiminomethane	¹A	C₂
393	HNNNH⁺	1,2-Triazadienium
394	NH₂NN⁺	hydrazoic acid, protonated
395	CH₃CN	Acetonitrile	¹A₁	C_3v
396	CH₃CN^-	acetonitrile anion	²E	C_3v
397	CH₃CN^-	acetonitrile anion	²A^'	C_s
398	CHNCH₂	2H-Azirine
399	CHNHCH	1H-Azirine
400	H₂CCNH	Ethenimine
401	H₂CNCH	methyleneaminomethylene
402	HCCNH₂	Ethynamine
403	HCNCH₂⁺	2H-Azirine cation
404	NH₂CNH⁺	cyanamide, cn protonated
405	NH₃CN⁺	cyanamide, amine protonated
406	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
407	CH₃CH₂NH₂	Ethylamine
408	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
409	Li₂O	dilithium oxide	¹Σ_g	D_∞h
410	Na₂O	disodium monoxide	¹Σ_g	Linear
411	Na₂O	disodium monoxide	¹A₁	C_2v
412	Na₂S	Sodium sulfide
413	Na₂S	Sodium sulfide
414	LiO₂	Lithium dioxide
415	NaO₂	Sodium superoxide
416	NCO	isocyanato radical	²Π	C_∞v
417	N₂O	Nitrous oxide	¹Σ	C_∞v
418	CO₂	Carbon dioxide	¹Σ_g	D_∞h
419	OCS	Carbonyl sulfide	¹Σ	C_∞v
420	CS₂	Carbon disulfide	¹Σ_g	D_∞h
421	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
422	OCSe	Carbonyl selenide	¹Σ	C_∞v
423	SCSe	Carbon sulfide selenide
424	NO₂	Nitrogen dioxide	²A₁	C_2v
425	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
426	NSO	sulfinyl amidogen
427	SNO	Nitrogen oxide sulfide
428	O₃	Ozone	¹A₁	C_s
429	SO₂	Sulfur dioxide	¹A₁	C_2v
430	SSO	Disulfur monoxide	¹A^'	C_s
431	S₃	Sulfur trimer	¹A₁	C_2v
432	S₃	Sulfur trimer
433	SeO₂	Selenium dioxide	¹A₁	C_2v
434	HCCO	ketenyl radical	²Π	C_∞v
435	HCCO	ketenyl radical	²A^"	C_s
436	HCNO	fulminic acid	¹Σ	C_∞v
437	HNCS	Isothiocyanic acid
438	HSCN	thiocyanic acid	¹A^'	C_s
439	HOCO	Hydrocarboxyl radical	¹A^'	cis
440	HOCO	Hydrocarboxyl radical	¹A^'	trans
441	O₃H⁺	protonated ozone	¹A^'	C_s
442	O₃H⁺	protonated ozone
443	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
444	C₂H₂O	Oxirene	¹A₁	C_2v
445	CH₂CO	Ketene	¹A₁	C_2v
446	CH₂CS	Thioketene
447	Be(OH)₂	Beryllium hydroxide
448	Be(OH)₂	Beryllium hydroxide
449	H₂COO	Dioxymethyl radical	²A^'	C_s
450	H₂COO⁺	dioxymethyl cation	²A^'	C_s
451	HCOOH	Formic acid	¹A^'	C_s
452	HCOOH	Formic acid
453	BH₃CO	Borane carbonyl	¹A₁	C_3v
454	CH₂COH⁺	ketene, protonated
455	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
456	CHSNH₂	thioformamide
457	NHCHSH	Methanimidothioic acid
458	C₂H₄O	Ethylene oxide	¹A₁	C_2v
459	C₂H₄O⁺	ethylene oxide cation
460	CH₃CHO	Acetaldehyde	¹A^'	C_s
461	CH₃CHO⁺	acetaldehyde cation
462	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
463	C₂H₄S	Thiirane	¹A₁	C_2v
464	CH₂CHSH	Ethenethiol
465	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
466	NH₂CHOH⁺	Formamide, O-protonated
467	CH₃SSH	Hydrogen methyl disulfide
468	HSCH₂SH	Methanedithiol
469	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
470	NH₂CH₂OH	aminomethanol
471	CH₃CH₂OH	Ethanol	¹A^'	C_s
472	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
473	CH₃CH₂SH	ethanethiol	¹A^'	C_s
474	CH₃CH₂SH	ethanethiol	¹A	C₁
475	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
476	CH₃SCH₃⁺	dimethyl sulfide cation
477	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
478	CNF	iso cyanogen fluoride	¹Σ	C_∞v
479	BrCN	Cyanogen bromide	¹Σ	C_∞v
480	ICN	Cyanogen iodide	¹Σ	C_∞v
481	FBO	Boron monofluoride monoxide
482	BeBr₂	Beryllium bromide
483	CaBr₂	Calcium dibromide
484	BF₂	Boron difluoride radical	²A₁	C_2v
485	FNO	Nitrosyl fluoride	¹A^'	C_s
486	ClNO	Nitrosyl chloride	¹A^'	C_s
487	FNS	Thionitrosyl fluoride	¹A^'	C_s
488	FSN	Thiazyl fluoride	¹A^'	C_s
489	OPCl	Phosphorus oxychloride
490	CF₂	Difluoromethylene	¹A₁	D_∞h
491	CFCl	chlorofluoromethylene	¹A^'	C_s
492	SiF₂	Silicon difluoride	¹A₁	C_2v
493	GeCl₂	Germanium dichloride	¹A₁	C_2v
494	CBr₂	dibromomethylene	¹A₁	C_2v
495	CBr₂	dibromomethylene	³B₁	C_2v
496	FOO⁺	Fluorine dioxide cation
497	OClO	Chlorine dioxide	²B₁	D_∞h
498	OClO^-	Chlorine dioxide anion	¹A^'	C_s
499	ClSO	Sulfur chloride oxide	²A^"	C_s
500	BrOO	Bromine dioxide

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

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

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞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

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

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 anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

H₂O⁺

water cation

²B₁

C_2v

HDO

Water-d1

¹A₁

C_2v

H₂S

Hydrogen sulfide

¹A₁

C_2v

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

H₃O⁺

hydronium cation

¹A₁

C_3v

H₃S⁺

Sulfonium cation

¹A₁

C_3v

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

Fluorine atom

²P

K_h

F^-

Fluorine atom anion

¹S

K_h

F⁺

Fluorine atom cation

³S

K_h

100

F⁺

Fluorine atom cation

¹D

K_h

101

Chlorine atom

²P

K_h

102

Cl^-

Chlorine atom anion

¹S

K_h

103

Cl⁺

Chlorine atom cation

³P

K_h

104

Cl⁺

Chlorine atom cation

¹D

K_h

105

Bromine atom

²P

K_h

106

Br^-

Bromine atom anion

¹S

K_h

107

Br⁺

Bromine atom cation

³P

K_h

108

Hydrogen fluoride

¹Σ

C_∞v

109

HF^-

hydrogen fluoride anion

²Σ

C_∞v

110

HF⁺

hydrogen fluoride cation

²Π

C_∞v

111

HCl

Hydrogen chloride

¹Σ

C_∞v

112

HCl^-

hydrogen chloride anion

²Σ

C_∞v

113

HCl⁺

hydrogen chloride cation

²Π

C_∞v

114

HBr

hydrogen bromide

¹Σ

C_∞v

115

HBr^-

hydrogen bromide anion

²Σ

C_∞v

116

HBr⁺

hydrogen bromide cation

²Π

C_∞v

117

HI⁺

Hydrogen iodide cation

118

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

119

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

120

H₂I⁺

Iodonium

121

Neon atom

122

Krypton atom

¹S

K_h

123

Kr⁺

Krypton cation

²P

K_h

124

HeLi⁺

Helium Lithium cation

125

ArH⁺

Argon hydride cation

¹Σ

C_∞v

126

KrH⁺

Protonated Krypton

¹Σ

C_∞v

127

NaLi

lithium sodium

¹Σ

C_∞v

128

Na₂

Sodium diatomic

¹Σ_g

D_∞h

129

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

130

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

131

LiAl

Lithium Aluminum

132

NaAl

Sodium aluminum

¹Σ

C_∞v

133

HBBH

Diborane(2)

³Σ_G

D_∞h

134

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

135

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

136

B₂H₆

Diborane

¹A_g

D_2h

137

B₂H₆⁺

Diborane cation

138

CaC

Calcium monocarbide

139

BSi

Boron silicide

⁴Σ

C_∞v

140

BSi

Boron silicide

²Σ

C_∞v

141

GeC

Germanium monocarbide

¹Σ

C_∞v

142

SiGe

Silicon Germanium

143

C₂H

Ethynyl radical

²Σ

C_∞v

144

C₂H^-

Ethynyl anion

¹Σ

C_∞v

145

C₂H₂

Acetylene

¹Σ_g

D_∞h

146

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

147

C₂H₂⁺

acetylene cation

148

H₂CC^-

vinylidene anion

149

HCCH^-

acetylene anion

150

HCCH^-

acetylene anion

151

Si₂H₂

disilyne

152

Si₂H₂

disilyne

153

Si₂H₂

disilyne

154

Si₂H₂

disilyne

155

CH₃Li

methyl lithium

¹A₁

C_3v

156

C₂H₃

vinyl

²A^'

C_s

157

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

158

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

159

C₂H₄

Ethylene

¹A_g

D_2h

160

C₂H₄⁺

Ethylene cation

²B₃

D₂

161

Si₂H₄

Disilene

162

Si₂H₄

Disilene

163

Si₂H₄

Disilene

164

C₂H₅

Ethyl radical

²A^'

C_s

165

C₂H₆

Ethane

¹A_1g

D_3d

166

Si₂H₆

disilane

¹E_u

D_3d

167

LiN

Lithium Nitride

³Σ

C_∞v

168

LiP

Lithium monophosphide

169

LiP

Lithium monophosphide

170

MgN

Magnesium Nitride

171

MgN

Magnesium Nitride

172

GaAs

Gallium arsenide

³Π

173

GaAs

Gallium arsenide

¹Σ

174

Cyano radical

²Σ

C_∞v

175

SiP

Silicon monophosphide

²Π

C_∞v

176

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

177

N₂

Nitrogen diatomic

178

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

179

Phosphorus mononitride

¹Σ

C_∞v

180

HCN

Hydrogen cyanide

¹Σ

C_∞v

181

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

182

HNC⁺

hydrogen isocyanide cation

183

HCP⁺

Phosphaethyne cation

184

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

185

LiNH₂

lithium amide

186

HBNH

Boranimine

¹Σ

C_∞v

187

H₂NN

Isodiazene

188

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

189

CH₂NH

Methanimine

¹A^'

C_s

190

CH₂NH⁺

Methanimine cation

191

CHNH₂

aminomethylene

192

CHNH₂⁺

Aminocarbene cation

193

BH₂NH₂

Boranamine

194

N₂H₄

Hydrazine

¹A

C₂

195

CH₃NH₂

methyl amine

¹A^'

C_s

196

SiH₃NH₂

Silane, amino

197

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

198

BH₃PH₃

borane phosphine

199

BH₃NH₃

borane ammonia

¹A₁

C_3v

200

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

201

N₂H₇⁺

ammonia ammonium dimer

202

LiSe

Lithium monoselenide

203

CaO

Calcium monoxide

¹Σ

C_∞v

204

CaS

Calcium sulfide

¹Σ

C_∞v

205

boron monoxide

²Σ

C_∞v

206

GaO

Gallium monoxide

²Σ

C_∞v

207

GaS

Gallium monosulfide

208

Carbon monoxide

¹Σ

C_∞v

209

CO^-

carbon monoxide anion

²Π

C_∞v

210

CO⁺

carbon monoxide cation

²Σ

C_∞v

211

SiO

Silicon monoxide

¹Σ

C_∞v

212

SiS

silicon monosulfide

¹Σ

C_∞v

213

CSe

Carbon monoselenide

¹Σ

C_∞v

214

GeO

Germanium monoxide

¹Σ

C_∞v

215

SiSe

Silicon Monoselenide

216

SiSe⁺

Silicon Monoselenide cation

217

GeSe

Germanium monoselenide

218

Nitric oxide

²Π

C_∞v

219

NO^-

nitric oxide anion

³Σ

C_∞v

220

NO⁺

nitric oxide cation

¹Σ

C_∞v

221

Phosphorus monoxide

²Π

C_∞v

222

phosphorus sulfide

²Σ

C_∞v

223

NSe

Nitrogen monoselenide

²Π

C_∞v

224

AsS

Arsenic monosulfide

²Π

C_∞v

225

PSe

Phosphorus monoselenide

²Π

C_∞v

226

AsSe

Arsenic monoselenide

²Π

C_∞v

227

O₂

Oxygen diatomic

³Σ_g

D_∞h

228

O₂^-

oxygen diatomic anion

²Π

D_∞h

229

O₂^--

dioxygen dianion

230

Sulfur monoxide

³Σ

C_∞v

231

Sulfur monoxide

¹Σ

C_∞v

232

SO⁺

sulfur monoxide cation

²Π

C_∞v

233

S₂

Sulfur diatomic

³Σ_g

D_∞h

234

SeO

Selenium monoxide

³Σ

C_∞v

235

Se₂

Selenium diatomic

³Σ_g

D_∞h

236

LiOH

lithium hydroxide

¹Σ

C_∞v

237

KOH

Potassium hydroxide

¹Σ

C_∞v

238

BeOH

beryllium monohydroxide

²A^'

C_s

239

HBO

Boron hydride oxide

¹Σ

C_∞v

240

HBS

hydrogen boron sulfide

¹Σ

C_∞v

241

COH

Hydroxymethylidyne

242

HCO

Formyl radical

²A^'

C_s

243

HCO^-

formyl anion

¹A^'

C_s

244

HCO⁺

Formyl cation

¹Σ

C_∞v

245

HNO

Nitrosyl hydride

¹A^'

C_s

246

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

247

HO₂⁺

Hydroperoxy cation

³A^"

C_s

248

HSO⁺

Sulfur Monoxide, S-protonated

249

SOH

Sulfur Hydroxide

250

SOH⁺

Sulfur Monoxide, protonated

251

H₂CO

Formaldehyde

¹A₁

C_2v

252

H₂CO^-

formaldehyde anion

²A^'

C_s

253

H₂CO^-

formaldehyde anion

254

H₂CO⁺

formaldehyde cation

²B₂

C_2v

255

H₂CS

Thioformaldehyde

¹A₁

C_2v

256

H₂CS^-

thioformaldehyde anion

257

H₂CS^-

thioformaldehyde anion

258

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

259

H₂CSe

Selenoformaldehyde

260

H₂O₂

Hydrogen peroxide

¹A

C₂

261

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

262

H₂OO

water oxide

263

HOSH

hydrogen thioperoxide

264

H₂S₂

Disulfane

¹A

C₂

265

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

266

H₂Se₂

hydrogen diselenide

267

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

268

CH₃O^-

methoxy anion

¹A₁

C_3v

269

NH₂OH

hydroxylamine

¹A^'

C_s

270

NH₂OH⁺

Hydroxylamine cation

271

NH₂SH

Thiohydroxylamine

272

NH₂SH

Thiohydroxylamine

273

NH₃S

sulfidoazane

274

CH₃OH

Methyl alcohol

¹A^'

C_s

275

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

276

CH₃SH

Methanethiol

¹A^'

C_s

277

SiH₃OH

silanol

278

NH₂OH₂⁺

protonated hydroxylamine

279

NH₃OH⁺

N-protonated hydroxylamine

280

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

281

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

282

LiF

lithium fluoride

¹Σ

C_∞v

283

LiCl

lithium chloride

¹Σ

C_∞v

284

NaF⁺

sodium fluoride cation

²Σ

C_∞v

285

LiBr

Lithium Bromide

¹Σ

C_∞v

286

LiI

Lithium Iodide

287

NaI

Sodium Iodide

288

LiF⁺

lithium fluoride cation

²Π

C_∞v

289

CaBr

Calcium monobromide

290

Boron monofluoride

¹Σ

C_∞v

291

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

292

GaF

Gallium monofluoride

¹Σ

C_∞v

293

AlBr

Aluminum monobromide

294

GaCl

Gallium monochloride

¹Σ_G

C_∞v

295

GaBr

Gallium monobromide

296

Fluoromethylidyne

²Π

C_∞v

297

SiCl

Clorosilylidyne

²Π

C_∞v

298

CBr

Carbon monobromide

²Π

C_∞v

299

GeF

Germanium monofluoride

²Π

C_∞v

300

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

301

GeCl

Germanium monochloride

²Π

C_∞v

302

GeCl⁺

Germanium monochloride cation

303

SiBr

Silicon monobromide

²Π

C_∞v

304

SiBr⁺

Silicon monobromide cation

305

NCl

nitrogen monochloride

³Σ

C_∞v

306

AsCl

Arsenic monochloride

³Σ

C_∞v

307

PBr

Phosphorus monobromide

308

ClO

Monochlorine monoxide

²Π

C_∞v

309

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

310

Monosulfur monofluoride

²Π

C_∞v

311

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

312

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

313

BrO

Bromine monoxide

²Π

C_∞v

314

BrO⁺

Bromine monoxide cation

315

SBr

Sulfur monobromide radical

316

SBr⁺

Sulfur monobromide cation

317

SeCl

Selenium monochloride

²Π

C_∞v

318

SeBr

Selenium monobromide

319

BrCl

Bromine monochloride

¹Σ

C_∞v

320

F₂

Fluorine diatomic

¹Σ_g

D_∞h

321

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

322

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

323

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

324

ClF⁺

clorine monofluoride cation

²Π

C_∞v

325

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

326

BrF

Bromine monofluoride

¹Σ

C_∞v

327

Br₂

Bromine diatomic

¹Σ_g

D_∞h

328

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

329

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

330

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

331

HCF

Fluoromethylene

¹A^'

C_s

332

HCF

Fluoromethylene

³A^"

C_s

333

HSiF

fluorosilylene

334

HSiCl

Chlorosilylene

335

HSiBr

monobromosilylene

336

HOF

Hypofluorous acid

¹A^'

C_s

337

HOCl

hypochlorous acid

¹A^'

C_s

338

HOCl⁺

hypochlorous acid cation

339

F₂H⁺

Fluorine, protonated

¹A^'

C_s

340

ClFH⁺

Chlorine fluoride, F-protonated

341

FClH⁺

Chlorine fluoride, Cl-protonated

342

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

343

CH₂Br

bromomethyl radical

344

CH₂F

fluoromethyl radical

²A

C_s

345

CH₂F⁺

fluoromethyl cation

346

CH₂Cl⁺

chloromethyl cation

347

CH₂Cl

chloromethyl radical

²A^'

C_s

348

CH₂Cl

chloromethyl radical

²B₁

C_2v

349

NH₂Cl

chloramine

¹A^'

C_s

350

CH₃F⁺

methyl fluoride cation

351

CH₃F

Methyl fluoride

¹A₁

C_3v

352

CH₃Cl

Methyl chloride

¹A₁

C_3v

353

CH₃Cl⁺

Methyl chloride cation

354

SiH₃F

monofluorosilane

¹A₁

C_3v

355

SiH₃Cl

chlorosilane

¹A₁

C₁

356

CH₃Br

methyl bromide

¹A₁

C_3v

357

GeH₃F

monofluorogermane

358

GeH₃Cl

monochlorogermane

359

SiH₃Br

bromosilane

¹A₁

C_3v

360

NH₃Cl⁺

protonated monochloroammonia

361

CH₃ClH⁺

methyl chloride, protonated

362

NH₄Cl

Ammonium chloride

363

LiNe⁺

Lithium Neon cation

364

Ar₂

Argon diatomic

¹S_g

D_∞h

365

C₃

carbon trimer

¹Σ_g

D_∞h

366

C₃

carbon trimer

¹A₁

C_2v

367

SiC₂

Silicon dicarbide

368

C₃H₄

cyclopropene

¹A₁

C_2v

369

CH₂CCH₂

allene

¹A₁

D_2d

370

CH₃CCH

propyne

¹A^'

C_3v

371

C₃H₆

Cyclopropane

¹A₁^'

D_3h

372

CH₂CHCH₃

Propene

¹A^'

C_s

373

C₃H₇

n-Propyl radical

²A^"

C₁

374

C₃H₇⁺

cyclopropane, protonated

375

CH₃CHCH₃

Isopropyl radical

²A

C₂

376

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

377

C₃H₈

Propane

¹A₁

C_2v

378

Si₃H₈

trisilane

379

LiCN

lithium cyanide

¹Σ

C*V LiCN

380

KCN

Potassium cyanide

¹Σ

C_∞v

381

KCN

Potassium cyanide

¹Σ

C_∞v

382

KCN

Potassium cyanide

¹A^'

C_s

383

ZnCN

Zinc monocyanide

²Σ

C_∞v

384

ZnNC

Zinc isocyanide

²Σ

C_∞v

385

AlCN

Aluminum monocyanide

386

AlNC

Aluminum isocyanide

387

CNN

Diazocarbene

388

N₃

azide radical

²Π_g

D_∞h

389

N₃⁺

azide cation

³Σ

C_∞v

390

HN₃

hydrogen azide

¹A^'

C_s

391

HN₃⁺

Hydrazoic acid cation

392

HNCNH

diiminomethane

¹A

C₂

393

HNNNH⁺

1,2-Triazadienium

394

NH₂NN⁺

hydrazoic acid, protonated

395

CH₃CN

Acetonitrile

¹A₁

C_3v

396

CH₃CN^-

acetonitrile anion

²E

C_3v

397

CH₃CN^-

acetonitrile anion

²A^'

C_s

398

CHNCH₂

2H-Azirine

399

CHNHCH

1H-Azirine

400

H₂CCNH

Ethenimine

401

H₂CNCH

methyleneaminomethylene

402

HCCNH₂

Ethynamine

403

HCNCH₂⁺

2H-Azirine cation

404

NH₂CNH⁺

cyanamide, cn protonated

405

NH₃CN⁺

cyanamide, amine protonated

406

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

407

CH₃CH₂NH₂

Ethylamine

408

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

409

Li₂O

dilithium oxide

¹Σ_g

D_∞h

410

Na₂O

disodium monoxide

¹Σ_g

Linear

411

Na₂O

disodium monoxide

¹A₁

C_2v

412

Na₂S

Sodium sulfide

413

Na₂S

Sodium sulfide

414

LiO₂

Lithium dioxide

415

NaO₂

Sodium superoxide

416

NCO

isocyanato radical

²Π

C_∞v

417

N₂O

Nitrous oxide

¹Σ

C_∞v

418

CO₂

Carbon dioxide

¹Σ_g

D_∞h

419

OCS

Carbonyl sulfide

¹Σ

C_∞v

420

CS₂

Carbon disulfide

¹Σ_g

D_∞h

421

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

422

OCSe

Carbonyl selenide

¹Σ

C_∞v

423

SCSe

Carbon sulfide selenide

424

NO₂

Nitrogen dioxide

²A₁

C_2v

425

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

426

NSO

sulfinyl amidogen

427

SNO

Nitrogen oxide sulfide

428

O₃

Ozone

¹A₁

C_s

429

SO₂

Sulfur dioxide

¹A₁

C_2v

430

SSO

Disulfur monoxide

¹A^'

C_s

431

S₃

Sulfur trimer

¹A₁

C_2v

432

S₃

Sulfur trimer

433

SeO₂

Selenium dioxide

¹A₁

C_2v

434

HCCO

ketenyl radical

²Π

C_∞v

435

HCCO

ketenyl radical

²A^"

C_s

436

HCNO

fulminic acid

¹Σ

C_∞v

437

HNCS

Isothiocyanic acid

438

HSCN

thiocyanic acid

¹A^'

C_s

439

HOCO

Hydrocarboxyl radical

¹A^'

cis

440

HOCO

Hydrocarboxyl radical

¹A^'

trans

441

O₃H⁺

protonated ozone

¹A^'

C_s

442

O₃H⁺

protonated ozone

443

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

444

C₂H₂O

Oxirene

¹A₁

C_2v

445

CH₂CO

Ketene

¹A₁

C_2v

446

CH₂CS

Thioketene

447

Be(OH)₂

Beryllium hydroxide

448

Be(OH)₂

Beryllium hydroxide

449

H₂COO

Dioxymethyl radical

²A^'

C_s

450

H₂COO⁺

dioxymethyl cation

²A^'

C_s

451

HCOOH

Formic acid

¹A^'

C_s

452

HCOOH

Formic acid

453

BH₃CO

Borane carbonyl

¹A₁

C_3v

454

CH₂COH⁺

ketene, protonated

455

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

456

CHSNH₂

thioformamide

457

NHCHSH

Methanimidothioic acid

458

C₂H₄O

Ethylene oxide

¹A₁

C_2v

459

C₂H₄O⁺

ethylene oxide cation

460

CH₃CHO

Acetaldehyde

¹A^'

C_s

461

CH₃CHO⁺

acetaldehyde cation

462

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

463

C₂H₄S

Thiirane

¹A₁

C_2v

464

CH₂CHSH

Ethenethiol

465

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

466

NH₂CHOH⁺

Formamide, O-protonated

467

CH₃SSH

Hydrogen methyl disulfide

468

HSCH₂SH

Methanedithiol

469

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

470

NH₂CH₂OH

aminomethanol

471

CH₃CH₂OH

Ethanol

¹A^'

C_s

472

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

473

CH₃CH₂SH

ethanethiol

¹A^'

C_s

474

CH₃CH₂SH

ethanethiol

¹A

C₁

475

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

476

CH₃SCH₃⁺

dimethyl sulfide cation

477

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

478

CNF

iso cyanogen fluoride

¹Σ

C_∞v

479

BrCN

Cyanogen bromide

¹Σ

C_∞v

480

ICN

Cyanogen iodide

¹Σ

C_∞v

481

FBO

Boron monofluoride monoxide

482

BeBr₂

Beryllium bromide

483

CaBr₂

Calcium dibromide

484

BF₂

Boron difluoride radical

²A₁

C_2v

485

FNO

Nitrosyl fluoride

¹A^'

C_s

486

ClNO

Nitrosyl chloride

¹A^'

C_s

487

FNS

Thionitrosyl fluoride

¹A^'

C_s

488

FSN

Thiazyl fluoride

¹A^'

C_s

489

OPCl

Phosphorus oxychloride

490

CF₂

Difluoromethylene

¹A₁

D_∞h

491

CFCl

chlorofluoromethylene

¹A^'

C_s

492

SiF₂

Silicon difluoride

¹A₁

C_2v

493

GeCl₂

Germanium dichloride

¹A₁

C_2v

494

CBr₂

dibromomethylene

¹A₁

C_2v

495

CBr₂

dibromomethylene

³B₁

C_2v

496

FOO⁺

Fluorine dioxide cation

497

OClO

Chlorine dioxide

²B₁

D_∞h

498

OClO^-

Chlorine dioxide anion

¹A^'

C_s

499

ClSO

Sulfur chloride oxide

²A^"

C_s

500

BrOO

Bromine dioxide

501

OBrO

Bromine dioxide radical

²B₁

C_2v

502

PF₂

Phosphorus difluoride

503

PF₂⁺

Phosphorus difluoride cation

504

FClO

chlorosyl fluoride

¹A^'

C_s

505

ClOF

Chlorine hypofluorite

¹A^'

C_s

506

SF₂

sulfur difluoride

¹A₁

C_2v

507

SeF₂

Selenium difluoride

508

SeCl₂

Selenium Dichloride

509

SBr₂

Sulfur dibromide

510

SeBr₂

Selenium dibromide

511

Br₃^-

tribromide anion

512

SFCl

Sulfur chloride fluoride

513

HCCF

Fluoroacetylene

¹Σ

C_∞v

514

HCCBr

bromoacetylene

¹Σ

C_∞v

515

CHF₂

difluoromethyl radical

²A

C_s

516

CHF₂⁺

difluoromethyl cation

517

CHFCl

Chlorofluoromethyl radical

518

CHFCl⁺

Chlorofluoromethyl cation

519

CHCl₂⁺

dichloromethyl cation

520

CHBr₂

dibromomethyl radical

521

NHF₂

difluoramine

522

NHCl₂

dichloroamine

523

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

524

SiH₂F₂

difluorosilane

525

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

526

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

527

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

528

CH₂FI

fluoroiodomethane

529

CH₂Br₂

dibromomethane

¹A₁

C_2v

530

CH₂I₂

Diiodomethane

531

CH₃MgBr

Methyl Magnesium Bromide

532

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

533

CH₂FOH

fluoromethanol

534

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

535

CHClCH₃

1-chloroethyl radical

²A

C₁

536

C₂H₅Br

Ethyl bromide

¹A^'

C_s

537

C₂H₅I

Ethyl iodide

538

C₄

Carbon tetramer

³Σ_g

D_∞h

539

C₄

Carbon tetramer

540

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

541

C₄H₄

Tetrahedrane

542

C₄H₆

1-Methylcyclopropene

¹A

C₁

543

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

544

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

545

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

546

As₄

Arsenic tetramer

¹A₁

T_d

547

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

548

H₂CNCN

cyanamide, methylene

549

HNCCNH

Ethenediimine

550

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

551

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

552

C₂H₅CN

ethyl cyanide

¹A^'

C_s

553

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

554

H₂NCHCHNH₂

diaminoethylene

555

CH₇N₃

triaminomethane

556

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

557

N(SiH₃)₃

trisilylamine

558

(CH₃)₃NH⁺

protonated trimethyl amine

559

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

560

K₂O₂

dipotassium dioxide

561

C₃O

Tricarbon monoxide

¹Σ

C_∞v

562

ONNO

NO dimer

¹A_g

trans C2H

563

ONNO

NO dimer

¹A₁

cis C2V

564

S₂N₂

Disulfur dinitride

¹A_G

D_2h

565

CS₃^--

Carbonotrithioate

566

SO₃

Sulfur trioxide

¹A₁^'

D_3h

567

SO₃^--

Sulfate dianion

568

S₄

Sulfur tetramer

569

S₄

Sulfur tetramer

570

S₄

Sulfur tetramer

571

HNO₃

Nitric acid

¹A^'

C_s

572

C₃H₂O

Propadienal

573

C₃H₂O

Propadienal

574

C₂H₂O₂

Ethanedial

¹A_g

C_2h

575

C₂H₃NO

Nitrosoethylene

576

CH₃NCO

methylisocyante

577

HOCH₂CN

cyanomethanol

578

CH₃NO₂

Methane, nitro-

¹A^'

C_s

579

H₃AlO₃

Aluminum hydroxide

580

CH₂CHCHO

Acrolein

¹A^'

C_s

581

CH₂CHCHO

Acrolein

582

CH₂C(OH)NH₂

1-amino vinyl alchohol

583

CH₃C(OH)=NH

Ethaninidic acid

584

CH₃CSNH₂

Ethanethioamide

585

C₃H₅OH

Cyclopropanol

¹A

C₁

586

C₃H₆O

Acetone enol

¹A^'

C_s

587

CH₃CH₂CHO

Propanal

¹A^'

C_s

588

CH₃COCH₃

Acetone

¹A₁

C_2v

589

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

590

C₃H₇OH

1-Propanol

591

Li₂F₂

Lithium fluoride dimer

592

FNO₂

Nitryl fluoride

¹A₁

C_2v

593

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

594

CF₂O

Carbonic difluoride

¹A₁

C_2v

595

CF₂O⁺

Carbonic difluoride cation

596

BF₃⁺

boron trifluoride cation

597

BClF₂

Chlorodifluoroborane

598

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

599

BCl₃⁺

Boron Trichloride cation

600

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

601

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

602

CF₂Cl

difluorochloromethyl radical

603

CFCl₂

dichlorofluoromethyl radical

604

CBr₃

tribromomethyl radical

605

ClO₂F

Chloryl fluoride

¹A^'

C_s

606

SSCl₂

Thiothionyl chloride

607

NF₃

Nitrogen trifluoride

¹A₁

C_3v

608

NCl₃

nitrogen trichloride

¹A₁

C_3v

609

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

610

NI₃

Nitrogen triiodide

611

PI₃

Phosphorus triiodide

612

HClO₃

Chloric Acid

¹A^'

C_s

613

HClO₃

Chloric Acid

¹A

C₁

614

CHF₃

Methane, trifluoro-

¹A₁

C_3v

615

SiHF₃

trifluorosilane

616

CHCl₃

Chloroform

¹A₁

C_3v

617

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

618

CHFClBr

fluorochlorobromomethane

¹A

C₁

619

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

620

CHBr₂F

dibromofluoromethane

621

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

622

AsF₃H⁺

Arsenic trifluoride, protonated

623

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

624

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

625

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

626

CHBrCHBr

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

627

CHBrCHBr

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

628

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

629

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

630

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

631

CH₂BrCH₂Cl

1-bromo-2-chloroethane

632

CH₂BrCH₂Cl

1-bromo-2-chloroethane

633

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

634

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

635

CH₂CHCH₂F

Allyl Fluoride

636

CH₂CHCH₂F

Allyl Fluoride

637

CH₃CHCHF

trans-1-Fluoro-1-propene

638

CH₂FCH₂OH

2-fluoroethanol

639

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

640

CH₂FCH₂CH₃

1-Fluoropropane

641

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

642

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

643

B₅H₉

pentaborane9

644

C₅H₄

pentatetraene

645

C₅H₆

Propellane

¹A₁

D_3h

646

C₅H₈

Bicyclo[1.1.1]pentane

647

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

648

C₄H₅N

Pyrrole

¹A₁

C_2v

649

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

650

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

651

B₂O₃

diboron trioxide

652

B₂O₃

diboron trioxide

653

CHOOCHO

diformyl ether

654

C₃H₃NO

Isoxazole

¹A^'

C_s

655

C₃H₃NS

Thiazole

656

C₄H₄O

Furan

¹A₁

C₂

657

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

658

C₄H₄Se

selenophene

659

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

660

CH₂CHSCHCH₂

Divinyl sulfide

661

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

662

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

663

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

664

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

665

C₄H₁₀O

Methyl propyl ether

¹A

C₁

666

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

667

C₄H₉SH

1-Butanethiol

668

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

669

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

670

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

671

GeF₄

Germanium tetrafluoride

¹A₁

T_d

672

CCl₄

Carbon tetrachloride

¹A₁

T_d

673

CBrCl₂F

bromodichlorofluoromethane

674

CBr₂ClF

dibromochlorofluoromethane

675

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

676

CCl₃I

trichloroiodomethane

677

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

678

CBr₄

Carbon tetrabromide

¹A₁

T_d

679

SiBr₄

Silicon tetrabromide

¹A₁

T_d

680

GeBr₄

Germanium tetrabromide

681

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

682

SeF₄

Selenium tetrafluoride

683

SCl₄

Sulfur tetrachloride

684

CH₂ClCCCl

1,3-dichloropropyne

685

CHCl₂CCH

3,3-dichloropropyne

686

CHCl₂CHO

dichloroacetaldehyde

687

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

688

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

689

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

690

CH₂FCH₂CH₂F

1,3-difluoropropane

691

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

692

C₂H₂N₂O

Furazan

693

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

694

C₆H₆

Prismane

695

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

696

C₆H₆

Benzene

¹A_1g

D_6h

697

C₆H₆

Benzvalene

¹A₁

C_2v

698

C₆H₆

Dewar Benzene

699

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

700

N₃P₃

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

701

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

702

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

703

C₃H₂O₃

vinylene carbonate

704

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

705

C₅H₆O

2H-Pyran

706

C₅H₆O

Pentadienal

707

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

708

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

709

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

710

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

711

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

712

C₄F₂

difluorobutadiyne

713

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

714

C₂ClF₃

Ethene, chlorotrifluoro-

715

C₂Br₄

tetrabromoethene

716

SiF₅^-

silicon pentafluoride anion

717

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

718

IF₅

pentafluoroiodine

719

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

720

CHCl₂CHCl₂

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

721

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

722

C₄H₈O₂

Butanoic acid

¹A

C₁

723

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

724

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

725

CH(CN)₃

tricyanomethane

726

HN=C=C(CN)₂

Dicyanoketenimine

727

C₅H₄O₂

furfural

¹A^'

OCCO cis

728

C₅H₄O₂

furfural

¹A^'

OCCO trans

729

C₇H₁₀

Norbornene

730

C₆H₁₂O

Oxepane

731

F₂CCCF₂

tetrafluoroallene

732

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

733

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

734

C₈H₈

cubane

¹A_1G

O_h

735

S₄N₄

Tetrasulfur tetranitride

736

C₆H₅CHO

benzaldehyde

¹A^'

C_s

737

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

738

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

739

C₆H₄Cl₂

1,4-dichlorobenzene

740

C₆H₅NO

nitrosobenzene

¹A^'

C_s

741

C₃F₆

hexafluoropropene

742

C₈H₁₈O

1-Octanol

743

C₁₀H₁₀

bullvalene

744

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

745

S₂F₁₀

disulphur decafluoride

746

C₁₃H₁₀

Fluorene

747

C₁₄H₁₄

Bibenzyl

¹A

C₂

748

C₆H₅COC₆H₅

benzophenone

¹A

C₂

749

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH	beryllium monohydride	beh
41	BeH^-	berylium monohydride anion	beh-
42	BeH⁺	beryllium monohydride cation	beh+
43	MgH^-	magnesium monohydride anion	mgh-
44	MgH⁺	magnesium monohydride cation	mgh+
45	CaH	Calcium monohydride	cah
46	CaH⁺	Calcium monohydride cation	cah+
47	TiH	Titanium monohydride	tih
48	ZnH	Zinc monohydride	znh
49	BeH₂	beryllium dihydride	beh2
50	CaH₂	Calcium Hydride	cah2
51	ZnH₂	Zinc hydride	znh2
52	B	Boron atom	b
53	B^-	Boron atom anion	b-
54	B⁺	Boron atom cation	b+
55	Al	Aluminum atom	al
56	Sc	Scandium atom	sc
57	Sc⁺	Scandium cation	sc+
58	BH	Boron monohydride	bh
59	BH^-	boron monohydride anion	bh-
60	BH⁺	boron monohydride cation	bh+
61	AlH	aluminum monohydride	alh
62	AlH^-	aluminum monohydride anion	alh-
63	AlH⁺	aluminum monohydride cation	alh+
64	ScH	Scandium monohydride	sch
65	ScH⁺	Scandium monohydride cation	sch+
66	BH₂	boron dihydride	bh2
67	BH₂^-	boron dihydride anion	bh2-
68	BH₂⁺	Boron dihydride cation	bh2+
69	AlH₂	aluminum dihydride	alh2
70	AlH₂^-	aluminum dihydride anion	alh2-
71	AlH₂⁺	aluminum dihydride cation	alh2+
72	BH₃	boron trihydride	bh3
73	BH₃^-	boron trihydride anion	bh3-
74	AlH₃	aluminum trihydride	alh3
75	AlH₃⁺	aluminum trihydride cation	alh3+
76	ScH₃	Scandium trihydride	sch3
77	GaH₃	Gallium trihydride	gah3
78	BH₄	borohydride	bh4
79	AlH₄^-	Aluminum tetrahydride anion	alh4-
80	C^-	Carbon atom anion	c-
81	C⁺	Carbon atom cation	c+
82	Si	Silicon atom	si
83	Si⁺	Silicon atom cation	si+
84	Ti	Titanium atom	ti
85	Ti^-	Titanium atom anion	ti-
86	Ti⁺	Titanium atom cation	ti+
87	Sn	Tin atom	sn
88	Sn⁺	Tin cation	sn+
89	CH^-	methylidyne anion	ch-
90	CH⁺	Methylidyne cation	ch+
91	SiH^-	silicon monohydride anion	sih-
92	SiH⁺	silicon monohydride cation	sih+
93	GeH⁺	Germaniun monohyrdide cation	geh+
94	CH₂	Methylene	ch2
95	CH₂⁺	methylene cation	ch2+
96	SiH₂	silicon dihydride	sih2
97	SiH₂^-	silicon dihydride anion	sih2-
98	SiH₂⁺	silicon dihydride cation	sih2+
99	GeH₂^-	germylene anion	geh2-
100	CH₃^-	methyl anion	ch3-
101	CH₃⁺	methyl cation	ch3+
102	SiH₃^-	Silyl anion	sih3-
103	CD₄	methane-d4	cd4
104	CH₂D₂	methane-d2	ch2d2
105	CH₃D	methane-d	ch3d
106	CH₄^-	Methane anion	ch4-
107	CH₄⁺	Methane cation	ch4+
108	CHD₃	methane-d3	chd3
109	SiH₄⁺	Silane cation	sih4+
110	SnH₄	Stannane	snh4
111	N^-	Nitrogen atom anion	n-
112	N⁺	Nitrogen atom cation	n+
113	P^-	Phosphorus atom anion	p-
114	P⁺	Phosphorus atom cation	p+
115	V	Vanadium atom	v
116	Sb	Antimony atom	sb
117	NH	Imidogen	nh
118	NH^-	Imidogen anion	nh-
119	NH⁺	imidogen cation	nh+
120	PH^-	phosphorus monohydride anion	ph-
121	PH⁺	phosphorus monohydride cation	ph+
122	AsH⁺	Arsenic monohydride cation	ash+
123	SbH	Antimony monohydride	sbh
124	ND₂	Amidogen-d2	nd2
125	NH₂^-	amino anion	nh2-
126	PH₂	Phosphino radical	ph2
127	PH₂^-	Phosphino anion	ph2-
128	PH₂⁺	Phosphino cation	ph2+
129	AsH₂	Arsenic dihydride	ash2
130	AsH₂⁺	Arsenic dihydride cation	ash2+
131	ND₃	Ammonia-d3	nd3
132	NH₃^-	Ammonia anion	nh3-
133	NH₃⁺	ammonia cation	nh3+
134	SbH₃	Stibine	sbh3
135	O^-	Oxygen atom anion	o-
136	O⁺	Oxygen atom cation	o+
137	S	Sulfur atom	s
138	S^-	Sulfur atom anion	s-
139	S⁺	Sulfur atom cation	s+
140	Cr	Chromium atom	cr
141	Te	Tellurium atom	te
142	Te⁺	Tellurium atom cation	te+
143	DO	Hydroxyl-d	od
144	DS	Mercapto-d	ds
145	HS	Mercapto radical	hs
146	TeH	Telluryl radical	teh
147	D₂O	Deuterium oxide	d2o
148	D₂S	Hydrogen sulfide-d2	d2s
149	H₂S^-	Hydrogen sulfide anion	h2s-
150	H₂Te	Hydrogen Telluride	h2te
151	Mn	Manganese atom	mn
152	I	Iodine atom	iodine
153	I^-	Iodine atom anion	iodine-
154	I⁺	Iodine atom cation	iodine+
155	DF	Hydrofluoric acid-d	df
156	DCl	Hydrochloric acid-d	dcl
157	HI	Hydrogen iodide	hi
158	H₂F⁺	dihydrogen fluoride cation	h2f+
159	Ne	Neon atom	ne
160	Ne^-	Neon atom anion	ne-
161	Ne⁺	Neon atom cation	ne+
162	Ar	Argon atom	ar
163	Ar^-	Argon atom anion	ar-
164	Ar⁺	Argon atom cation	ar+
165	Fe	Iron atom	fe
166	Xe	Xenon atom	xe
167	NeH	neon hydrogen	neh
168	NeH⁺	neon hydrogen cation	neh+
169	XeH⁺	Xenon, protonated	xeh+
170	H₂Ar	H2 Ar dimer	h2ar
171	Co	Cobalt atom	cobalt
172	Ni	Nickel atom	ni
173	Li₂	Lithium diatomic	li2
174	Li₂^-	lithium diatomic anion	li2-
175	Li₂⁺	lithium diatomic cation	li2+
176	NaLi^-	lithium sodium anion	lina-
177	NaLi⁺	lithium sodium cation	lina+
178	LiK	Lithium Potassium	lik
179	NaK	Sodium Potassium	nak
180	NaK⁺	Sodium Potassium diatomic cation	nak+
181	K₂	Potassium diatomic	k2
182	Cu₂	Copper diatomic	cu2
183	LiBe	Lithium Beryllium	libe
184	LiMg	Lithium magnesium	limg
185	NaBe	Sodium Beryllium	nabe
186	NaMg	Sodium Magnesium	namg
187	Be₂	Beryllium diatomic	be2
188	Be₂^-	Beryllium diatomic anion	be2-
189	Be₂⁺	Beryllium diatomic cation	be2+
190	BeMg	Beryllium Magnesium	bemg
191	Mg₂	Magnesium diatomic	mg2
192	Mg₂^-	magnesium diatomic anion	mg2-
193	Mg₂⁺	magnesium diatomic cation	mg2+
194	Ca₂	Calcium diatomic	ca2
195	LiB	Lithium boride	lib
196	BeB	Beryllium monoboride	beb
197	B₂	Boron diatomic	b2
198	B₂^-	Boron diatomic anion	b2-
199	B₂⁺	Boron diatomic cation	b2+
200	BAl	Boron Aluminum	bal
201	Al₂	Aluminum diatomic	al2
202	Al₂^-	aluminum diatomic anion	al2-
203	Al₂⁺	aluminum diatomic cation	al2+
204	BGa	Boron Gallium	bga
205	AlGa	Aluminum Gallium	alga
206	Ga₂	Gallium diatomic	ga2
207	LiBH₄	Lithium borohydride	libh4
208	Al₂H₆	dialane	al2h6
209	Ga₂H₆	digallane	ga2h6
210	LiC	Lithium Carbide	lic
211	BeC	Beryllium Carbide	bec
212	BC	boron monocarbide	bc
213	BC^-	boron monocarbide anion	bc-
214	BC⁺	boron monocarbide cation	bc+
215	AlC	Aluminum carbide	alc
216	C₂	Carbon diatomic	c2
217	C₂^-	carbon diatomic anion	c2-
218	C₂⁺	carbon diatomic cation	c2+
219	SiC	silicon monocarbide	sic
220	SiC^-	silicon monocarbide anion	sic-
221	SiC⁺	silicon monocarbide cation	sic+
222	Si₂	Silicon diatomic	si2
223	Si₂^-	silcon diatomic anion	si2-
224	Si₂⁺	silcon diatomic cation	si2+
225	Ge₂	Germanium diatomic	ge2
226	C₂H⁺	Ethynyl cation	c2h+
227	ZnCH₂	Zinc methylene	znch2
228	CCH₂	vinylidene	vinylidene
229	CuCH₃	monomethyl copper	cuch3
230	ZnCH₃	Zinc monomethyl	znch3
231	CH₂BH	methyleneborane	ch2bh
232	C₂H₃^-	vinyl anion	c2h3-
233	C₂H₄^-	Ethylene anion	c2h4-
234	CH₃CH	methylmethylene	ch3ch
235	CH₂SiH₂	silaethylene	ch2sih2
236	CH₃BH₂	methylborane	ch3bh2
237	C₂H₅^-	Ethyl anion	c2h5-
238	C₂H₅⁺	Ethyl cation	c2h5+
239	C₂H₆⁺	ethane cation	c2h6+
240	CH₃SiH₃	methyl silane	ch3sih3
241	GeH₃CH₃	methyl germane	geh3ch3
242	C₂H₇⁺	Ethane, protonated	c2h7+
243	LiN⁺	Lithium Nitride cation	lin+
244	BeN	Beryllium mononitride	ben
245	BeN^-	Beryllium mononitride anion	ben-
246	BeN⁺	Beryllium mononitride cation	ben+
247	BN^-	boron nitride anion	bn-
248	AlN^-	aluminum mononitride anion	aln-
249	AlN⁺	aluminum mononitride cation	aln+
250	BP	Boron monophosphide	bp
251	AlP	Aluminum monophosphide	alp
252	GaN	Gallium mononitride	gan
253	GaP	Gallium monophosphide	gap
254	BN	boron nitride	bn
255	BN⁺	boron nitride cation	bn+
256	AlN	Aluminum nitride	aln
257	CN^-	cyanide anion	cn-
258	CN⁺	Cyano cation	cn+
259	CP	Carbon monophosphide	cp
260	CP^-	carbon monophosphide anion	cp-
261	CP⁺	carbon monophosphide cation	cp+
262	SiN	Silicon nitride	sin
263	SiN^-	silicon mononitride anion	sin-
264	SiN⁺	silicon mononitride cation	sin+
265	SiP^-	Silicon monophosphide anion	sip-
266	SiP⁺	Silicon monophosphide cation	sip+
267	TiN	Titanium mononitride	tin
268	N₂⁺	diatomic nitrogen cation	n2+
269	PN^-	phosphorus nitride anion	pn-
270	PN⁺	phosphorus nitride cation	pn+
271	P₂	Phosphorus diatomic	p2
272	P₂^-	phosphorus diatomic anion	p2-
273	P₂⁺	phosphorus diatomic cation	p2+
274	AsN	Arsenic mononitride	asn
275	AsP	Arsenic monophosphide	asp
276	SbN	Antimony nitride	sbn
277	As₂	Arsenic diatomic	as2
278	HNB	hydrogen nitrogen boron	hnb
279	HNC	hydrogen isocyanide	hnc
280	HCN^-	Hydrogen cyanide anion	hcn-
281	HCP	Phosphaethyne	hcp
282	NNH	Dinitrogen monohydride	nnh
283	HPO	Hydrogen phosphorus oxide	hpo
284	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
285	CNH₂	Aminomethylidyne radical	cnh2
286	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
287	H₂CN	Dihydrogen cyanide radical	h2cn
288	H₂CN⁺	hydrocyanonium cation	h2cn+
289	HCNH	methyleneazane	hcnh
290	HCNH⁺	N-protonated HCN	hcnh+
291	N₂H₂	(E)-diazene	n2h2
292	N₂H₂	(Z)-Diazene	n2h2z
293	CH₂PH	Phosphaethene	ch3p
294	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
295	N₂H₄⁺	hydrazine cation	n2h4+
296	P₂H₄	Diphosphine	p2h4
297	CH₃NH₂⁺	methyl amine cation	ch3nh2+
298	CH₃PH₂	Methyl phosphine	ch3ph2
299	CH₃NH₃⁺	protonated methylamine	ch3nh3+
300	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
301	NH₃NH₃	Ammonia Dimer	nh3nh3
302	LiO	lithium oxide	lio
303	LiO^-	lithium oxide anion	lio-
304	LiO⁺	lithium oxide cation	lio+
305	LiS	Lithium monosulfide	lis
306	LiS⁺	Lithium sulfide cation	lis+
307	NaO	sodium monoxide	nao
308	NaO^-	sodium oxide anion	nao-
309	NaO⁺	sodium oxide cation	nao+
310	KO	Potassium monoxide	ko
311	KO⁺	Potassium monoxide cation	ko+
312	NaS	Sodium sulfide	nas
313	CuO	Copper Monoxide	cuo
314	BeO	beryllium oxide	beo
315	BeO^-	Beryllium monoxide anion	beo-
316	BeO⁺	Beryllium monoxide cation	beo+
317	BeS	beryllium sulfide	bes
318	MgO	magnesium oxide	mgo
319	MgO^-	magnesium oxide anion	mgo-
320	MgO⁺	magnesium oxide cation	mgo+
321	MgS	magnesium sulfide	mgs
322	MgS^-	magnesium sulfide anion	mgs-
323	MgS⁺	magnesium sulfide cation	mgs+
324	ZnO	zinc monoxide	zno
325	ZnS	Zinc sulfide	zns
326	BeS^-	Beryllium monosulfide anion	bes-
327	BeS⁺	Beryllium monosulfide cation	bes+
328	BO^-	boron monoxide anion	bo-
329	AlO	Aluminum monoxide	alo
330	AlO^-	Aluminum monoxide anion	alo-
331	AlO⁺	aluminum monoxide cation	alo+
332	BS	boron sulfide	bs
333	BS^-	boron monosulfide anion	bs-
334	BS⁺	boron monosulfide cation	bs+
335	AlS	Aluminum sulfide	als
336	AlS^-	aluminum monosulfide anion	als-
337	AlS⁺	aluminum monosulfide cation	als+
338	ScO	Scandium monoxide	sco
339	BO⁺	boron monoxide cation	bo+
340	CS	carbon monosulfide	cs
341	CS^-	carbon monosulfide anion	cs-
342	CS⁺	carbon monosulfide cation	cs+
343	SiO^-	silicon monoxide anion	sio-
344	SiO⁺	silicon monoxide cation	sio+
345	SiS^-	silicon monosulfide anion	sis-
346	SiS⁺	silicon monosulfide cation	sis+
347	TiO	Titanium monoxide	tio
348	CSe^-	Carbon monoselenide anion	cse-
349	CSe⁺	Carbon monoselenide cation	cse+
350	GeO⁺	Germanium monoxide cation	geo+
351	GeS	Germanium monosulfide	ges
352	NS	Mononitrogen monosulfide	ns
353	NS^-	nitrogen sulfide anion	ns-
354	NS⁺	nitrogen sulfide cation	ns+
355	PO^-	phosphorus monoxide anion	po-
356	PO⁺	phosphorus monoxide cation	po+
357	PS^-	phosphorus monosulfide anion	ps-
358	PS⁺	phosphorus monosulfide cation	ps+
359	VO	Vanadium monoxide	vo
360	AsO	Arsenic monoxide	aso
361	O₂⁺	diatomic oxygen cation	o2+
362	SO^-	sulfur monoxide anion	so-
363	S₂^-	sulfur diatomic anion	s2-
364	S₂⁺	sulfur diatomic cation	s2+
365	SeO^-	selenium monoxide anion	seo-
366	SeO⁺	selenium monoxide cation	seo+
367	SeS	Selenium monosulfide	ses
368	SeS^-	selenium monosulfide anion	ses-
369	SeS⁺	selenium monosulfide cation	ses+
370	TeO	Tellurium monoxide	teo
371	Se₂^-	selenium diatomic anion	se2-
372	Se₂⁺	selenium diatomic cation	se2+
373	Te₂	Tellurium diatomic	te2
374	NaOH	sodium hydroxide	naoh
375	MgOH	magnesium hydroxide	mgoh
376	CaOH	Calcium monohydroxide	caoh
377	COH⁺	Carbon Monoxide, protonated	coh+
378	HCS	Thioformyl radical	hcs
379	HCS^-	Thioformyl anion	hcs-
380	HCS⁺	Thioformyl cation	hcs+
381	HNO^-	Nitrosyl hydride anion	hno-
382	NOH	Hydroxyimidogen	noh
383	NOH⁺	O-protonated nitric oxide	noh+
384	HNS	Sulfur imide	hns
385	HNS^-	Sulfur imide anion	hns-
386	HO₂	Hydroperoxy radical	ho2
387	HO₂^-	Hydroperoxy anion	ho2-
388	HS₂	Thiosulfeno radical	hs2
389	HOCH	hydroxycarbene	hoch
390	H₂NO	nitroxide	h2no
391	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
392	CH₂OH	Hydroxymethyl radical	ch2oh
393	CH₃O	Methoxy radical	ch3o
394	CH₃O⁺	Methoxy cation	ch3o+
395	CH₃S	thiomethoxy	ch3s
396	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
397	NH₃O	Ammonia Oxide	nh3o
398	H₂POH	Phosphinous acid	h2poh
399	H₃PO	Phosphine oxide	h3po
400	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
401	CH₃OH^-	Methyl alcohol anion	ch3oh-
402	CH₃SH⁺	Methanethiol cation	ch3sh+
403	CH₃SeH	Methane selenol	ch3seh
404	H₂OH₂O	water dimer	h2oh2o
405	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
406	H₂ONH₃	Water Ammonia Dimer	h2onh3
407	LiCl^-	lithium chloride anion	licl-
408	LiCl⁺	lithium chloride cation	licl+
409	NaF	sodium fluoride	naf
410	NaF^-	sodium fluoride anion	naf-
411	KF	Potassium Fluoride	kf
412	NaCl	Sodium Chloride	nacl
413	NaCl^-	sodium chloride anion	nacl-
414	NaCl⁺	sodium chloride cation	nacl+
415	KCl	Potassium Chloride	kcl
416	CuF	Copper monofluoride	cuf
417	LiBr^-	lithium bromide anion	libr-
418	LiBr⁺	lithium bromide cation	libr+
419	CuCl	Copper monochloride	cucl
420	NaBr	Sodium Bromide	nabr
421	NaBr^-	sodium bromide anion	nabr-
422	NaBr⁺	sodium bromide cation	nabr+
423	KBr	Potassium Bromide	kbr
424	KI	Potassium Iodide	ki
425	LiF^-	lithium fluoride anion	lif-
426	BeF	Beryllium monofluoride	bef
427	BeF^-	Beryllium monofluoride anion	bef-
428	BeF⁺	Beryllium monofluoride cation	bef+
429	BeCl	beryllium monochloride	becl
430	MgF	Magnesium monofluoride	mgf
431	MgF^-	magnesium fluoride anion	mgf-
432	MgF⁺	magnesium fluoride cation	mgf+
433	CaF	Calcium monofluoride	caf
434	MgCl	magnesium monochloride	mgcl
435	MgCl^-	magnesium monochloride anion	mgcl-
436	MgCl⁺	magnesium monochloride cation	mgcl+
437	CaCl	calcium monochloride	cacl
438	TiCl	Titanium Monochloride	ticl
439	ZnF	Zinc monofluoride	znf
440	ZnF^-	Zinc monofluoride anion	znf-
441	ZnF⁺	Zinc monofluoride cation	znf+
442	ZnCl	Zinc monochloride	zncl
443	BeCl^-	beryllium monochloride anion	becl-
444	BeCl⁺	beryllium monochloride cation	becl+
445	BF^-	Boron monofluoride anion	bf-
446	BF⁺	Boron monofluoride cation	bf+
447	AlF^-	Aluminum monofluoride anion	alf-
448	AlF⁺	Aluminum monofluoride cation	alf+
449	BCl	boron monochloride	bcl
450	BCl^-	boron monochloride anion	bcl-
451	BCl⁺	boron monochloride cation	bcl+
452	AlCl	Aluminum monochloride	alcl
453	AlCl^-	aluminum monochloride anion	alcl-
454	AlCl⁺	aluminum monochloride cation	alcl+
455	ScF	Scandium monofluoride	scf
456	BBr	Boron monobromide	bbr
457	GaF⁺	Gallium monofluoride cation	gaf+
458	GaCl⁺	Gallium monochloride cation	gacl+
459	AlI	Aluminum monoiodide	ali
460	CF^-	carbon monofluoride anion	cf-
461	CF⁺	carbon monofluoride cation	cf+
462	CCl	carbon monochloride	ccl
463	CCl^-	carbon monochloride anion	ccl-
464	CCl⁺	carbon monochloride cation	ccl+
465	SiF	silicon monofluoride	sif
466	SiF^-	silicon monofluoride anion	sif-
467	SiF⁺	silicon monofluoride cation	sif+
468	SiCl^-	silicon monochloride anion	sicl-
469	SiCl⁺	silicon monochloride cation	sicl+
470	NF	nitrogen fluoride	nf
471	NF^-	nitrogen monofluorine anion	nf-
472	NF⁺	nitrogen monofluoirde cation	nf+
473	NCl^-	nitrogen monochloride anion	ncl-
474	NCl⁺	nitrogen monochloride cation	ncl+
475	PF	phosphorus monofluoride	pf
476	PF^-	phosphorus monofluoride anion	pf-
477	PF⁺	phosphorus monofluoride cation	pf+
478	PCl	phosphorus chloride	pcl
479	PCl^-	phosphorus monochloride anion	pcl-
480	PCl⁺	phosphorus monochloride cation	pcl+
481	AsF	Arsenic monofluoride	asf
482	NBr	nitrogen monobromide	nbr
483	SbF	Antimony monofluoride	sbf
484	SbCl	Antimony monochloride	sbcl
485	FO	Oxygen monofluoride	fo
486	FO^-	flourine oxide anion	fo-
487	FO⁺	fluorine monoxide cation	fo+
488	ClO^-	chlorine monoxide anion	clo-
489	SF^-	sulfur monofluoride anion	sf-
490	SCl	sulfur monochloride	scl
491	SCl^-	sulfur monochloride anion	scl-
492	BrO^-	Bromine monoxide anion	bro-
493	SeF	Selenium monofluoride	sef
494	IO	Iodine monoxide	io
495	ClF^-	clorine monofluoride anion	clf-
496	Cl₂	Chlorine diatomic	cl2
497	Cl₂^-	chlorine diatomic anion	cl2-
498	BrF^-	bromine fluoride anion	brf-
499	BrF⁺	bromine fluoride cation	brf+
500	BrCl^-	bromine chloride anion	brcl-

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Aluminum atom

Scandium atom

Sc⁺

Scandium cation

sc+

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

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

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

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

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

100

CH₃^-

methyl anion

ch3-

101

CH₃⁺

methyl cation

ch3+

102

SiH₃^-

Silyl anion

sih3-

103

CD₄

methane-d4

cd4

104

CH₂D₂

methane-d2

ch2d2

105

CH₃D

methane-d

ch3d

106

CH₄^-

Methane anion

ch4-

107

CH₄⁺

Methane cation

ch4+

108

CHD₃

methane-d3

chd3

109

SiH₄⁺

Silane cation

sih4+

110

SnH₄

Stannane

snh4

111

N^-

Nitrogen atom anion

112

N⁺

Nitrogen atom cation

113

P^-

Phosphorus atom anion

114

P⁺

Phosphorus atom cation

115

Vanadium atom

116

Antimony atom

117

Imidogen

118

NH^-

Imidogen anion

nh-

119

NH⁺

imidogen cation

nh+

120

PH^-

phosphorus monohydride anion

ph-

121

PH⁺

phosphorus monohydride cation

ph+

122

AsH⁺

Arsenic monohydride cation

ash+

123

SbH

Antimony monohydride

sbh

124

ND₂

Amidogen-d2

nd2

125

NH₂^-

amino anion

nh2-

126

PH₂

Phosphino radical

ph2

127

PH₂^-

Phosphino anion

ph2-

128

PH₂⁺

Phosphino cation

ph2+

129

AsH₂

Arsenic dihydride

ash2

130

AsH₂⁺

Arsenic dihydride cation

ash2+

131

ND₃

Ammonia-d3

nd3

132

NH₃^-

Ammonia anion

nh3-

133

NH₃⁺

ammonia cation

nh3+

134

SbH₃

Stibine

sbh3

135

O^-

Oxygen atom anion

136

O⁺

Oxygen atom cation

137

Sulfur atom

138

S^-

Sulfur atom anion

139

S⁺

Sulfur atom cation

140

Chromium atom

141

Tellurium atom

142

Te⁺

Tellurium atom cation

te+

143

Hydroxyl-d

144

Mercapto-d

145

Mercapto radical

146

TeH

Telluryl radical

teh

147

D₂O

Deuterium oxide

d2o

148

D₂S

Hydrogen sulfide-d2

d2s

149

H₂S^-

Hydrogen sulfide anion

h2s-

150

H₂Te

Hydrogen Telluride

h2te

151

Manganese atom

152

Iodine atom

iodine

153

I^-

Iodine atom anion

iodine-

154

I⁺

Iodine atom cation

iodine+

155

Hydrofluoric acid-d

156

DCl

Hydrochloric acid-d

dcl

157

Hydrogen iodide

158

H₂F⁺

dihydrogen fluoride cation

h2f+

159

Neon atom

160

Ne^-

Neon atom anion

ne-

161

Ne⁺

Neon atom cation

ne+

162

Argon atom

163

Ar^-

Argon atom anion

ar-

164

Ar⁺

Argon atom cation

ar+

165

Iron atom

166

Xenon atom

167

NeH

neon hydrogen

neh

168

NeH⁺

neon hydrogen cation

neh+

169

XeH⁺

Xenon, protonated

xeh+

170

H₂Ar

H2 Ar dimer

h2ar

171

Cobalt atom

cobalt

172

Nickel atom

173

Li₂

Lithium diatomic

li2

174

Li₂^-

lithium diatomic anion

li2-

175

Li₂⁺

lithium diatomic cation

li2+

176

NaLi^-

lithium sodium anion

lina-

177

NaLi⁺

lithium sodium cation

lina+

178

LiK

Lithium Potassium

lik

179

NaK

Sodium Potassium

nak

180

NaK⁺

Sodium Potassium diatomic cation

nak+

181

K₂

Potassium diatomic

182

Cu₂

Copper diatomic

cu2

183

LiBe

Lithium Beryllium

libe

184

LiMg

Lithium magnesium

limg

185

NaBe

Sodium Beryllium

nabe

186

NaMg

Sodium Magnesium

namg

187

Be₂

Beryllium diatomic

be2

188

Be₂^-

Beryllium diatomic anion

be2-

189

Be₂⁺

Beryllium diatomic cation

be2+

190

BeMg

Beryllium Magnesium

bemg

191

Mg₂

Magnesium diatomic

mg2

192

Mg₂^-

magnesium diatomic anion

mg2-

193

Mg₂⁺

magnesium diatomic cation

mg2+

194

Ca₂

Calcium diatomic

ca2

195

LiB

Lithium boride

lib

196

BeB

Beryllium monoboride

beb

197

B₂

Boron diatomic

198

B₂^-

Boron diatomic anion

b2-

199

B₂⁺

Boron diatomic cation

b2+

200

BAl

Boron Aluminum

bal

201

Al₂

Aluminum diatomic

al2

202

Al₂^-

aluminum diatomic anion

al2-

203

Al₂⁺

aluminum diatomic cation

al2+

204

BGa

Boron Gallium

bga

205

AlGa

Aluminum Gallium

alga

206

Ga₂

Gallium diatomic

ga2

207

LiBH₄

Lithium borohydride

libh4

208

Al₂H₆

dialane

al2h6

209

Ga₂H₆

digallane

ga2h6

210

LiC

Lithium Carbide

lic

211

BeC

Beryllium Carbide

bec

212

boron monocarbide

213

BC^-

boron monocarbide anion

bc-

214

BC⁺

boron monocarbide cation

bc+

215

AlC

Aluminum carbide

alc

216

C₂

Carbon diatomic

217

C₂^-

carbon diatomic anion

c2-

218

C₂⁺

carbon diatomic cation

c2+

219

SiC

silicon monocarbide

sic

220

SiC^-

silicon monocarbide anion

sic-

221

SiC⁺

silicon monocarbide cation

sic+

222

Si₂

Silicon diatomic

si2

223

Si₂^-

silcon diatomic anion

si2-

224

Si₂⁺

silcon diatomic cation

si2+

225

Ge₂

Germanium diatomic

ge2

226

C₂H⁺

Ethynyl cation

c2h+

227

ZnCH₂

Zinc methylene

znch2

228

CCH₂

vinylidene

229

CuCH₃

monomethyl copper

cuch3

230

ZnCH₃

Zinc monomethyl

znch3

231

CH₂BH

methyleneborane

ch2bh

232

C₂H₃^-

vinyl anion

c2h3-

233

C₂H₄^-

Ethylene anion

c2h4-

234

CH₃CH

methylmethylene

ch3ch

235

CH₂SiH₂

silaethylene

ch2sih2

236

CH₃BH₂

methylborane

ch3bh2

237

C₂H₅^-

Ethyl anion

c2h5-

238

C₂H₅⁺

Ethyl cation

c2h5+

239

C₂H₆⁺

ethane cation

c2h6+

240

CH₃SiH₃

methyl silane

ch3sih3

241

GeH₃CH₃

methyl germane

geh3ch3

242

C₂H₇⁺

Ethane, protonated

c2h7+

243

LiN⁺

Lithium Nitride cation

lin+

244

BeN

Beryllium mononitride

ben

245

BeN^-

Beryllium mononitride anion

ben-

246

BeN⁺

Beryllium mononitride cation

ben+

247

BN^-

boron nitride anion

bn-

248

AlN^-

aluminum mononitride anion

aln-

249

AlN⁺

aluminum mononitride cation

aln+

250

Boron monophosphide

251

AlP

Aluminum monophosphide

alp

252

GaN

Gallium mononitride

gan

253

GaP

Gallium monophosphide

gap

254

boron nitride

255

BN⁺

boron nitride cation

bn+

256

AlN

Aluminum nitride

aln

257

CN^-

cyanide anion

cn-

258

CN⁺

Cyano cation

cn+

259

Carbon monophosphide

260

CP^-

carbon monophosphide anion

cp-

261

CP⁺

carbon monophosphide cation

cp+

262

SiN

Silicon nitride

sin

263

SiN^-

silicon mononitride anion

sin-

264

SiN⁺

silicon mononitride cation

sin+

265

SiP^-

Silicon monophosphide anion

sip-

266

SiP⁺

Silicon monophosphide cation

sip+

267

TiN

Titanium mononitride

tin

268

N₂⁺

diatomic nitrogen cation

n2+

269

PN^-

phosphorus nitride anion

pn-

270

PN⁺

phosphorus nitride cation

pn+

271

P₂

Phosphorus diatomic

272

P₂^-

phosphorus diatomic anion

p2-

273

P₂⁺

phosphorus diatomic cation

p2+

274

AsN

Arsenic mononitride

asn

275

AsP

Arsenic monophosphide

asp

276

SbN

Antimony nitride

sbn

277

As₂

Arsenic diatomic

as2

278

HNB

hydrogen nitrogen boron

hnb

279

HNC

hydrogen isocyanide

hnc

280

HCN^-

Hydrogen cyanide anion

hcn-

281

HCP

Phosphaethyne

hcp

282

NNH

Dinitrogen monohydride

nnh

283

HPO

Hydrogen phosphorus oxide

hpo

284

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

285

CNH₂

Aminomethylidyne radical

cnh2

286

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

287

H₂CN

Dihydrogen cyanide radical

h2cn

288

H₂CN⁺

hydrocyanonium cation

h2cn+

289

HCNH

methyleneazane

hcnh

290

HCNH⁺

N-protonated HCN

hcnh+

291

N₂H₂

(E)-diazene

n2h2

292

N₂H₂

(Z)-Diazene

n2h2z

293

CH₂PH

Phosphaethene

ch3p

294

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

295

N₂H₄⁺

hydrazine cation

n2h4+

296

P₂H₄

Diphosphine

p2h4

297

CH₃NH₂⁺

methyl amine cation

ch3nh2+

298

CH₃PH₂

Methyl phosphine

ch3ph2

299

CH₃NH₃⁺

protonated methylamine

ch3nh3+

300

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

301

NH₃NH₃

Ammonia Dimer

nh3nh3

302

LiO

lithium oxide

lio

303

LiO^-

lithium oxide anion

lio-

304

LiO⁺

lithium oxide cation

lio+

305

LiS

Lithium monosulfide

lis

306

LiS⁺

Lithium sulfide cation

lis+

307

NaO

sodium monoxide

nao

308

NaO^-

sodium oxide anion

nao-

309

NaO⁺

sodium oxide cation

nao+

310

Potassium monoxide

311

KO⁺

Potassium monoxide cation

ko+

312

NaS

Sodium sulfide

nas

313

CuO

Copper Monoxide

cuo

314

BeO

beryllium oxide

beo

315

BeO^-

Beryllium monoxide anion

beo-

316

BeO⁺

Beryllium monoxide cation

beo+

317

BeS

beryllium sulfide

bes

318

MgO

magnesium oxide

mgo

319

MgO^-

magnesium oxide anion

mgo-

320

MgO⁺

magnesium oxide cation

mgo+

321

MgS

magnesium sulfide

mgs

322

MgS^-

magnesium sulfide anion

mgs-

323

MgS⁺

magnesium sulfide cation

mgs+

324

ZnO

zinc monoxide

zno

325

ZnS

Zinc sulfide

zns

326

BeS^-

Beryllium monosulfide anion

bes-

327

BeS⁺

Beryllium monosulfide cation

bes+

328

BO^-

boron monoxide anion

bo-

329

AlO

Aluminum monoxide

alo

330

AlO^-

Aluminum monoxide anion

alo-

331

AlO⁺

aluminum monoxide cation

alo+

332

boron sulfide

333

BS^-

boron monosulfide anion

bs-

334

BS⁺

boron monosulfide cation

bs+

335

AlS

Aluminum sulfide

als

336

AlS^-

aluminum monosulfide anion

als-

337

AlS⁺

aluminum monosulfide cation

als+

338

ScO

Scandium monoxide

sco

339

BO⁺

boron monoxide cation

bo+

340

carbon monosulfide

341

CS^-

carbon monosulfide anion

cs-

342

CS⁺

carbon monosulfide cation

cs+

343

SiO^-

silicon monoxide anion

sio-

344

SiO⁺

silicon monoxide cation

sio+

345

SiS^-

silicon monosulfide anion

sis-

346

SiS⁺

silicon monosulfide cation

sis+

347

TiO

Titanium monoxide

tio

348

CSe^-

Carbon monoselenide anion

cse-

349

CSe⁺

Carbon monoselenide cation

cse+

350

GeO⁺

Germanium monoxide cation

geo+

351

GeS

Germanium monosulfide

ges

352

Mononitrogen monosulfide

353

NS^-

nitrogen sulfide anion

ns-

354

NS⁺

nitrogen sulfide cation

ns+

355

PO^-

phosphorus monoxide anion

po-

356

PO⁺

phosphorus monoxide cation

po+

357

PS^-

phosphorus monosulfide anion

ps-

358

PS⁺

phosphorus monosulfide cation

ps+

359

Vanadium monoxide

360

AsO

Arsenic monoxide

aso

361

O₂⁺

diatomic oxygen cation

o2+

362

SO^-

sulfur monoxide anion

so-

363

S₂^-

sulfur diatomic anion

s2-

364

S₂⁺

sulfur diatomic cation

s2+

365

SeO^-

selenium monoxide anion

seo-

366

SeO⁺

selenium monoxide cation

seo+

367

SeS

Selenium monosulfide

ses

368

SeS^-

selenium monosulfide anion

ses-

369

SeS⁺

selenium monosulfide cation

ses+

370

TeO

Tellurium monoxide

teo

371

Se₂^-

selenium diatomic anion

se2-

372

Se₂⁺

selenium diatomic cation

se2+

373

Te₂

Tellurium diatomic

te2

374

NaOH

sodium hydroxide

naoh

375

MgOH

magnesium hydroxide

mgoh

376

CaOH

Calcium monohydroxide

caoh

377

COH⁺

Carbon Monoxide, protonated

coh+

378

HCS

Thioformyl radical

hcs

379

HCS^-

Thioformyl anion

hcs-

380

HCS⁺

Thioformyl cation

hcs+

381

HNO^-

Nitrosyl hydride anion

hno-

382

NOH

Hydroxyimidogen

noh

383

NOH⁺

O-protonated nitric oxide

noh+

384

HNS

Sulfur imide

hns

385

HNS^-

Sulfur imide anion

hns-

386

HO₂

Hydroperoxy radical

ho2

387

HO₂^-

Hydroperoxy anion

ho2-

388

HS₂

Thiosulfeno radical

hs2

389

HOCH

hydroxycarbene

hoch

390

H₂NO

nitroxide

h2no

391

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

392

CH₂OH

Hydroxymethyl radical

ch2oh

393

CH₃O

Methoxy radical

ch3o

394

CH₃O⁺

Methoxy cation

ch3o+

395

CH₃S

thiomethoxy

ch3s

396

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

397

NH₃O

Ammonia Oxide

nh3o

398

H₂POH

Phosphinous acid

h2poh

399

H₃PO

Phosphine oxide

h3po

400

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

401

CH₃OH^-

Methyl alcohol anion

ch3oh-

402

CH₃SH⁺

Methanethiol cation

ch3sh+

403

CH₃SeH

Methane selenol

ch3seh

404

H₂OH₂O

water dimer

h2oh2o

405

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

406

H₂ONH₃

Water Ammonia Dimer

h2onh3

407

LiCl^-

lithium chloride anion

licl-

408

LiCl⁺

lithium chloride cation

licl+

409

NaF

sodium fluoride

naf

410

NaF^-

sodium fluoride anion

naf-

411

Potassium Fluoride

412

NaCl

Sodium Chloride

nacl

413

NaCl^-

sodium chloride anion

nacl-

414

NaCl⁺

sodium chloride cation

nacl+

415

KCl

Potassium Chloride

kcl

416

CuF

Copper monofluoride

cuf

417

LiBr^-

lithium bromide anion

libr-

418

LiBr⁺

lithium bromide cation

libr+

419

CuCl

Copper monochloride

cucl

420

NaBr

Sodium Bromide

nabr

421

NaBr^-

sodium bromide anion

nabr-

422

NaBr⁺

sodium bromide cation

nabr+

423

KBr

Potassium Bromide

kbr

424

Potassium Iodide

425

LiF^-

lithium fluoride anion

lif-

426

BeF

Beryllium monofluoride

bef

427

BeF^-

Beryllium monofluoride anion

bef-

428

BeF⁺

Beryllium monofluoride cation

bef+

429

BeCl

beryllium monochloride

becl

430

MgF

Magnesium monofluoride

mgf

431

MgF^-

magnesium fluoride anion

mgf-

432

MgF⁺

magnesium fluoride cation

mgf+

433

CaF

Calcium monofluoride

caf

434

MgCl

magnesium monochloride

mgcl

435

MgCl^-

magnesium monochloride anion

mgcl-

436

MgCl⁺

magnesium monochloride cation

mgcl+

437

CaCl

calcium monochloride

cacl

438

TiCl

Titanium Monochloride

ticl

439

ZnF

Zinc monofluoride

znf

440

ZnF^-

Zinc monofluoride anion

znf-

441

ZnF⁺

Zinc monofluoride cation

znf+

442

ZnCl

Zinc monochloride

zncl

443

BeCl^-

beryllium monochloride anion

becl-

444

BeCl⁺

beryllium monochloride cation

becl+

445

BF^-

Boron monofluoride anion

bf-

446

BF⁺

Boron monofluoride cation

bf+

447

AlF^-

Aluminum monofluoride anion

alf-

448

AlF⁺

Aluminum monofluoride cation

alf+

449

BCl

boron monochloride

bcl

450

BCl^-

boron monochloride anion

bcl-

451

BCl⁺

boron monochloride cation

bcl+

452

AlCl

Aluminum monochloride

alcl

453

AlCl^-

aluminum monochloride anion

alcl-

454

AlCl⁺

aluminum monochloride cation

alcl+

455

ScF

Scandium monofluoride

scf

456

BBr

Boron monobromide

bbr

457

GaF⁺

Gallium monofluoride cation

gaf+

458

GaCl⁺

Gallium monochloride cation

gacl+

459

AlI

Aluminum monoiodide

ali

460

CF^-

carbon monofluoride anion

cf-

461

CF⁺

carbon monofluoride cation

cf+

462

CCl

carbon monochloride

ccl

463

CCl^-

carbon monochloride anion

ccl-

464

CCl⁺

carbon monochloride cation

ccl+

465

SiF

silicon monofluoride

sif

466

SiF^-

silicon monofluoride anion

sif-

467

SiF⁺

silicon monofluoride cation

sif+

468

SiCl^-

silicon monochloride anion

sicl-

469

SiCl⁺

silicon monochloride cation

sicl+

470

nitrogen fluoride

471

NF^-

nitrogen monofluorine anion

nf-

472

NF⁺

nitrogen monofluoirde cation

nf+

473

NCl^-

nitrogen monochloride anion

ncl-

474

NCl⁺

nitrogen monochloride cation

ncl+

475

phosphorus monofluoride

476

PF^-

phosphorus monofluoride anion

pf-

477

PF⁺

phosphorus monofluoride cation

pf+

478

PCl

phosphorus chloride

pcl

479

PCl^-

phosphorus monochloride anion

pcl-

480

PCl⁺

phosphorus monochloride cation

pcl+

481

AsF

Arsenic monofluoride

asf

482

NBr

nitrogen monobromide

nbr

483

SbF

Antimony monofluoride

sbf

484

SbCl

Antimony monochloride

sbcl

485

Oxygen monofluoride

486

FO^-

flourine oxide anion

fo-

487

FO⁺

fluorine monoxide cation

fo+

488

ClO^-

chlorine monoxide anion

clo-

489

SF^-

sulfur monofluoride anion

sf-

490

SCl

sulfur monochloride

scl

491

SCl^-

sulfur monochloride anion

scl-

492

BrO^-

Bromine monoxide anion

bro-

493

SeF

Selenium monofluoride

sef

494

Iodine monoxide

495

ClF^-

clorine monofluoride anion

clf-

496

Cl₂

Chlorine diatomic

cl2

497

Cl₂^-

chlorine diatomic anion

cl2-

498

BrF^-

bromine fluoride anion

brf-

499

BrF⁺

bromine fluoride cation

brf+

500

BrCl^-

bromine chloride anion

brcl-

501

BrCl⁺

bromine chloride cation

brcl+

502

Iodine monofluoride

503

ICl

Iodine monochloride

icl

504

IBr

Iodine monobromide

ibr

505

I₂

Iodine diatomic

506

HCCl

Chloromethylene

hccl

507

CHBr

bromomethylene

chbr

508

DOCl

Hypochlorous acid-d

docl

509

HOBr

Hypobromous acid

hobr

510

HOBr⁺

Hypobromous acid cation

hobr+

511

HOI

Hypoiodous acid

hoi

512

FHF

Hydrogen difluoride

fhf

513

FHF^-

Hydrogen difluoride anion

fhf-

514

NH₂F

monofluoroamine

nh2f

515

H₂F₂

Hydrogen fluoride dimer

h2f2

516

CD₃F

methylfluoride-d3

cd3f

517

CD₃Cl

methyl chloride d3

cd3cl

518

CH₃I

methyl iodide

ch3i

519

SiH₃I

Silyl Iodide

sih3i

520

Ne₂

Neon diatomic

ne2

521

Ne₂⁺

Neon diatomic cation

ne2+

522

Ar₂⁺

Argon diatomic cation

ar2+

523

Li₃

Lithium trimer

li3

524

Li₃⁺

Lithium trimer cation

li3+

525

C₃⁺

carbon trimer cation

c3+

526

C₃H₃

cyclopropenyl radical

cpr

527

C₃H₃

Propargyl radical

propargyl

528

C₃H₃^-

Propargyl anion

c3h3-

529

C₃H₃⁺

cyclopropenyl cation

cpr+

530

C₃H₃⁺

Propargyl cation

c3h3+

531

C₃H₅

Allyl radical

allyl

532

C₃H₅⁺

Allyl cation

allyl+

533

CH₃CHCH

1-propenyl radical

ch3chch

534

Zn(CH₃)₂

dimethyl zinc

dmz

535

SiH₂(CH₃)₂

dimethylsilane

dms

536

NaCN

Sodium Cyanide

nacn

537

CuCN

Copper cyanide

cucn

538

CN₂

3H-Diazirin-3-ylidene

cn2

539

NCN

Cyanoimidogen

ncn

540

N₃^-

azide anion

n3-

541

HCCN

cyanomethylene

hccn

542

HCNN

diazomethyl radical

hcnn

543

CH₂N₂

diazirine

ch2n2

544

CH₂NN

diazomethane

ch2nn

545

NH₂CN

cyanamide

546

CH₃CN⁺

Acetonitrile cation

ch3cn+

547

CH₃NC

methyl isocyanide

ch3nc

548

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

549

NCNH₃⁺

Cyanamide, protonated

ncnh3+

550

CH₂CHNH

vinylazine

ch2chnh

551

CH₃CHN

methylmethaniminyl radical

ch3chn

552

NHCHNH₂

aminomethanimine

cn2h4

553

C₂H₅N

Aziridine

c2h5n

554

CH₂CHNH₂

aminoethene

555

CH₂NCH₃

N-methylmethanimine

nmm

556

CH₃CHNH

ethanimine

557

NH₂BHNH₂

diaminoborane

nh2bhnh2

558

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

559

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

560

CH₃NHCH₃

Dimethylamine

ch3nhch3

561

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

562

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

563

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

564

Li₂O⁺

dilithium oxide cation

li2o+

565

Li₂S

dilithium sulfide

li2s

566

CCO

Dicarbon monoxide

cco

567

CNO^-

fulminate

cno-

568

NCO^-

cyanate

nco-

569

SCN

thiocyanato radical

scn

570

SCN^-

thiocyanide anion

scn-

571

BO₂

Boron dioxide

bo2

572

BO₂^-

Boron dioxide anion

bo2-

573

BO₂⁺

Boron dioxide cation

bo2+

574

N₂O^-

Nitrous oxide anion

n2o-

575

N₂O⁺

Nitrous oxide cation

n2o+

576

NNS

Nitrogen sulfide

nns

577

PPO

Phosphorus oxide phosphide

ppo

578

CO₂^-

Carbon dioxide anion

co2-

579

CO₂⁺

Carbon dioxide cation

co2+

580

OCS⁺

Carbonyl sulfide cation

cos+

581

SiO₂

silicon dioxide

sio2

582

CS₂^-

Carbon disulfide anion

cs2-

583

CS₂⁺

Carbon disulfide cation

cs2+

584

TiO₂

Titanium dioxide

tio2

585

SiS₂

Silicon disulfide

sis2

586

GeS₂

Germanium disulfide

ges2

587

CSe₂

Carbon diselenide

cse2

588

SCTe

Carbon sulfide Telluride

scte

589

NO₂^-

Nitrogen dioxide anion

no2-

590

PO₂

Phosphorus dioxide

po2

591

PO₂^-

Phosphorus dioxide anion

po2-

592

PO₂⁺

Phosphorus dioxide cation

po2+

593

AsO₂

Aresenic dioxide

aso2

594

O₃^-

Ozone anion

o3-

595

O₃⁺

Ozone cation

o3+

596

SO₂^-

Sulfur dioxide anion

so2-

597

SO₂⁺

Sulfur dioxide cation

so2+

598

S₃^-

Sulfur trimer anion

s3-

599

S₃⁺

Sulfur trimer cation

s3+

600

SeO₂⁺

Selenium dioxide cation

seo2+

601

TeO₂

Tellurium Dioxide

teo2

602

CS₂H⁺

Carbon disulfide, protonated

cs2h+

603

HNCO

Isocyanic acid

hnco

604

HOCN

cyanic acid

hocn

605

HCO₂^-

formate anion

hco2-

606

HNNO

nitrosoazane

hnno

607

HNNO⁺

Nitrous oxide, N-protonated

hnno+

608

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

609

HCOO

formate neutral radical

hcoo

610

HOCO⁺

Hydrocarboxyl cation

hoco+

611

HNO₂

Nitrous acid

hno2

612

HNO₂⁺

nitrous acid cation

hno2+

613

CH₂CO⁺

Ketene cation

ch2co+

614

HCCOH

ethynol

hccoh

615

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

616

NH₂NO

Nitrosamide

nh2no

617

CH₂O₂

Dioxirane

diox

618

H₂O₃

Hydrogen trioxide

h2o3

619

HSSSH

trisulfane

hsssh

620

NaOCH₃

Sodium methoxide

naoch3

621

CH₂BOH

hydroxy(methylene)borane

ch2boh

622

CH₃BO

Borane, methyloxo-

ch3bo

623

CH₂CHO

Vinyloxy radical

ch2cho

624

CH₃CO

Acetyl radical

ch3co

625

CH₃CO^-

Acetyl anion

ch3co-

626

CH₃CO⁺

acetyl cation

ch3co+

627

CH₂NOH

formaldoxime

ch2noh

628

CH₃NO

nitrosomethane

ch3no

629

CHONH₂

formamide

630

CNOH₃

1,2-oxaziridine

cnoh3

631

CH₂OOH

CH2OOH radical

ch2ooh

632

CH₃OO

methylperoxy radical

ch3oo

633

CH₃OO^-

methylperoxy anion

ch3oo-

634

CH₃OO⁺

methylperoxy cation

ch3oo+

635

CH₂CHOH

ethenol

ch2choh

636

H₂CONH₂⁺

protonated formamide

h2conh2+

637

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

638

CH₂(OH)₂

methanediol

ch2o2h2

639

CH₃OOH

Methyl peroxide

ch3ooh

640

H₂OH₂CO

water formaldehyde dimer

h2oh2co

641

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

642

CH₃CH₂O

Ethoxy radical

ethoxy

643

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

644

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

645

CH₃OCH₂

methoxymethyl radical

ch3och2

646

CH₃OHH₂O

methanol water dimer

ch3ohh2o

647

H₂OCH₃OH

water methanol dimer

h2och3oh

648

CuF₂

Copper difluoride

cuf2

649

ZnF₂

Zinc difluoride

znf2

650

FCN

Cyanogen fluoride

fcn

651

ClCN

chlorocyanogen

clcn

652

BeF₂

Beryllium fluoride

bef2

653

MgF₂

Magnesium fluoride

mgf2

654

BeCl₂

Beryllium chloride

becl2

655

MgCl₂

Magnesium dichloride

mgcl2

656

CaCl₂

Calcium Chloride

cacl2

657

ZnCl₂

Zinc dichloride

zncl2

658

CaF₂

Calcium difluoride

caf2

659

FCO

Carbonyl fluoride

fco

660

FCO⁺

Carbonyl fluoride cation

fco+

661

ClCO

carbonyl monochloride

clco

662

BrNO

Nitrosyl bromide

brno

663

INO

Nitrosyl iodide

ino

664

CF₂^-

Difluoromethylene anion

cf2-

665

CF₂⁺

Difluoromethylene cation

cf2+

666

SiF₂⁺

Silicon difluoride cation

sif2+

667

CCl₂

dichloromethylene

ccl2

668

CCl₂^-

dichloromethylene anion

ccl2-

669

CCl₂⁺

dichloromethylene cation

ccl2+

670

SiCl₂

Dichlorosilylene

sicl2

671

GeF₂

Germanium difluoride

gef2

672

FOO

Dioxygen monofluoride radical

foo

673

ClOO

chloroperoxy radical

cloo

674

ClOO⁺

chloroperoxy cation

cloo+

675

OClO⁺

Chlorine dioxide cation

oclo+

676

ClS₂

Sulfur chloride

cls2

677

NF₂

Difluoroamino radical

nf2

678

NF₂⁺

Difluoroamino cation

nf2+

679

F₂O

Difluorine monoxide

f2o

680

SF₂^-

sulfur difluoride anion

sf2-

681

SF₂⁺

sulfur difluoride cation

sf2+

682

Cl₂O

Dichlorine monoxide

cl2o

683

SCl₂

Sulfur dichloride

scl2

684

BrOCl

Bromine hypochlorite

brocl

685

BrOBr

Bromine oxide

brobr

686

F₃^-

trifluoride anion

f3-

687

Cl₃^-

trichloride anion

cl3-

688

I₃^-

triiodide

i3-

689

HCCF⁺

fluoroacetylene cation

hccf+

690

HCCCl

Chloroacetylene

hcccl

691

HFCO

formyl fluoride

hfco

692

HFCO⁺

formyl fluoride cation

hfco+

693

COHCl

Formyl chloride

cohcl

694

COHBr

Formyl bromide

cohbr

695

BHF₂

Difluoroborane

bhf2

696

BHCl₂

Borane, dichloro-

bhcl2

697

CHCl₂

dichloromethyl radical

chcl2

698

HOClO

Chlorous acid

hoclo

699

CH₂FCl

fluorochloromethane

ch2fcl

700

CH₂ClI

chloroiodomethane

ch2cli

701

CH₂BrI

bromoiodomethane

ch2bri

702

SiH₂Cl₂

dichlorosilane

sih2cl2

703

CH₂CHF⁺

fluoroethene cation

ch2chf+

704

C₂H₃Cl

Ethene, chloro-

ch2chcl

705

C₂H₃Br

vinyl bromide

c2h3br

706

C₂H₃I

Vinyl iodide

c2h3i

707

CH₃OCl

methyl hypochlorite

ch3ocl

708

C₂H₅F

fluoroethane

c2h5f

709

CH₃CH₂Cl

Ethyl chloride

c2h5cl

710

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

711

KrF₂

Krypton difluoride

krf2

712

XeF₂

Xenon difluoride

xef2

713

B₄H₁₀

Tetraborane(10)

b4h10

714

C₄⁺

Carbon tetramer cation

c4+

715

C₄H₂

Diacetylene

c4h2

716

C₂H₃CCH

1-Buten-3-yne

c2h3cch

717

C₄H₄

cyclobutadiene

cbd

718

H₂CCCCH₂

Butatriene

h2cccch2

719

C₄H₆

Cyclobutene

c822355

720

C₄H₆

Methylenecyclopropane

c6142730

721

CH₂CCHCH₃

1,2-Butadiene

butad12

722

CH₂CHCHCH₂

1,3-Butadiene

c106990

723

CH₃CCCH₃

2-Butyne

c503173

724

CHCCH₂CH₃

1-Butyne

c107006

725

CH₃CHCHCH₂

methylallyl radical

c4h7

726

C₄H₈

methylcyclopropane

mcp

727

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

728

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

729

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

730

B(CH₃)₃

trimethylborane

bme3

731

Al(CH₃)₃

trimethyl aluminum

tma

732

C(CH₃)₃

Tert-butyl radical

tbutyl

733

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

734

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

735

CH₃CH(CH₃)CH₃

Isobutane

isobutane

736

SiH(CH₃)₃

trimethylsilane

trimsi

737

Li₃N

trilithium nitride

li3n

738

C₂N₂

Cyanogen

c2n2

739

C₂N₂⁺

Cyanogen cation

c2n2+

740

P₄

Phosphorus tetramer

741

HCCCN

Cyanoacetylene

hcccn

742

C₃H₃N

acrylonitrile

ch2chcn

743

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

744

CH₃N₃

methyl azide

ch3n3

745

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

746

CH₅N₃

Guanidine

guanidine

747

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

748

CH₆N₃⁺

guanidinium

ch6n3+

749

C₃H₇N

Cyclopropylamine

cpram

750

C₃H₇N

Azetidine

azet

751

C₄H₈

cyclobutane

cbutane

752

C₂H₈N₂

Ethylenediamine

ethdiam

753

CH₃NHNHCH₃

dimethyl hydrazine

dmh

754

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

755

N(CH₃)₃

Trimethylamine

trimeam

756

P(CH₃)₃

trimethylphosphine

tmp

757

As(CH₃)₃

trimethyl arsine

tmas

758

Li₂O₂

dilithium dioxide

li2o2

759

B₂O₂

Diboron dioxide

b2o2

760

CO₃

Carbon trioxide

co3

761

CO₃^--

carbonate

co3--

762

NO₃

Nitrogen trioxide

no3

763

NO₃^-

nitrate anion

no3-

764

NO₃⁺

nitrogen trioxide cation

no3+

765

SO₃^-

Sulfur trioxide anion

so3-

766

SO₃⁺

Sulfur trioxide cation

so3+

767

SeO₃

selenium trioxide

seo3

768

TeO₃

Tellurium trioxide

teo3

769

HCO₃^-

bicarbonate anion

hco3-

770

HSO₃

Hydroxysulfonyl radical

hso3

771

NH₂NO₂

nitramide

nh2no2

772

C₂H₂CO

cyclopropenone

c2h2co

773

HCCCHO

2-propynal

hcccho

774

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

775

H₂CO₃

Carbonic acid

h2co3

776

H₂CS₃

thiocarbonic acid

h2cs3

777

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

778

H₂SO₃

Sulfurous acid

h2so3

779

CH₃COO^-

acetate anion

ch3coo-

780

CH₃ONO

Methyl nitrite

ch3ono

781

NH₂COOH

Carbamic acid

nh2cooh

782

H₃BO₃

Boric acid

h3bo3

783

H₃CO₃⁺

carbonic acid, protonated

h3co3+

784

C₃H₄O

2-Propyn-1-ol

c107197

785

C₃H₄O

allenol

c9000071

786

C₃H₄O

Cyclopropanone

cpone

787

C₃H₄O

Methylketene

c6004440

788

NH₂CONH₂

Urea

urea

789

NH₂CONH₂⁺

Urea cation

urea+

790

NH₂CSNH₂

Thiourea

thiourea

791

C₂H₄O₂

1,3-dioxetane

c2h4o2

792

CH₃COOH

Acetic acid

ch3cooh

793

CH₃OCHO

methyl formate

ch3ocho

794

CHOCH₂OH

hydroxy acetaldehyde

haa

795

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

796

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

797

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

798

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

799

HCOOHH₂O

Formic acid water dimer

hcoohh2o

800

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

801

CH₃COCH₂

Acetonyl radical

ch3coch2

802

CH₃CHNOH

Acetaldoxime

acetaldoxime

803

CH₃CONH₂

Acetamide

acetamide

804

HCONHCH₃

N-methylformamide

nmfa

805

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

806

H₂NCOHNH₂⁺

urea, protonated

ureah+

807

C₂H₅OO

ethylperoxy radical

c2h5oo

808

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

809

C₃H₆O

2-Propen-1-ol

c107186

810

C₃H₆O

Oxetane

oxetane

811

C₃H₆O

Propylene oxide

prox

812

CH₃COCH₃^-

acetone anion

ch3coch3-

813

C₃H₆S

Thietane

thietane

814

C₃H₆S

Thiirane, methyl-

methiirane

815

CH₃CSCH₃

Thioacetone

ch3csch3

816

C₂H₆O₂

1,2-Ethanediol

ethdiol

817

CH₃OOCH₃

dimethylperoxide

dmp

818

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

819

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

820

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

821

HOCH₂CH₂NH₂

monoethanolamine

mea

822

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

823

CH₃OC₂H₅

Ethane, methoxy-

etome

824

C₃H₇SH

1-Propanethiol

prsh

825

CH₃CHSHCH₃

2-Propanethiol

isoprsh

826

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

827

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

828

Na₂F₂

Sodium Fluoride Dimer

na2f2

829

Na₂Cl₂

Disodium dichloride

na2cl2

830

C₂F₂

difluoroacetylene

c2f2

831

C₂Cl₂

dichloroacetylene

c2cl2

832

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

833

ClNO₂

Nitryl chloride

clno2

834

ClONO

chlorine nitrite

clono

835

BrONO

Bromine nitrite

brono

836

N₂F₂

(Z)-Difluorodiazene

n2f2_z

837

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

838

COFCl

Carbonic chloride fluoride

cofcl

839

CCl₂O

Phosgene

cl2co

840

Cl₂CS

Thiophosgene

cl2cs

841

COBr₂

Carbonic dibromide

cobr2

842

BF₃

Borane, trifluoro-

bf3

843

BF₃^-

Borane, trifluoro- anion

bf3-

844

AlF₃

Aluminum trifluoride

alf3

845

AlF₂Cl

Aluminum chloride difluoride

alclf2

846

ScF₃

Scandium trifluoride

ScF3

847

AlFCl₂

Aluminum dichloride fluoride

alcl2f

848

AlCl₃

Aluminum trichloride

alcl3

849

BBr₃

Boron tribromide

bbr3

850

AlBr₃

Aluminum Bromide

albr3

851

ClO₃

Chlorine trioxide

clo3

852

ClO₃^-

chlorate anion

clo3-

853

BrO₃^-

Bromate anion

bro3-

854

CF₃

Trifluoromethyl radical

cf3

855

CF₃^-

Trifluoromethyl anion

cf3-

856

CF₃⁺

Trifluoromethyl cation

cf3+

857

SiF₃

Silicon trifluoride radical

sif3

858

SiF₃⁺

Silicon trifluoride cation

sif3+

859

CCl₃

Trichloromethyl radical

ccl3

860

CCl₃^-

Trichloromethyl anion

ccl3-

861

CCl₃⁺

Trichloromethyl cation

ccl3+

862

SiCl₃

trichlorosilyl radical

sicl3

863

SiCl₃⁺

trichlorosilyl cation

sicl3+

864

FOOF

Perfluoroperoxide

foof

865

F₂SO

Thionyl Fluoride

f2so

866

ClOOCl

Dichlorine dioxide

cloocl

867

FSSF

Difluorodisulfane

fssf

868

S₂F₂

Thio-thionyl fluoride

s2f2

869

SOCl₂

thionyl chloride

socl2

870

SeOCl₂

selenium oxychloride

seocl2

871

NF₃^-

Nitrogen trifluoride anion

nf3-

872

NF₃⁺

Nitrogen trifluoride cation

nf3+

873

PF₃

Phosphorus trifluoride

pf3

874

AsF₃

Arsenic trifluoride

asf3

875

PCl₃

Phosphorus trichloride

pcl3

876

SbF₃

Antimony Trifluoride

sbf3

877

AsCl₃

Arsenous trichloride

ascl3

878

SbCl₃

Antimony Trichloride

sbcl3

879

PBr₃

Phosphorus tribromide

pbr3

880

AsBr₃

Arsenic tribromide

asbr3

881

ClSSCl

Disulfur dichloride

s2cl2

882

SF₃

Sulfur trifluoride

sf3

883

ClF₃

Chlorine trifluoride

clf3

884

BrF₃

Bromine trifluoride

brf3

885

IF₃

iodone trifluoride

if3

886

CHF₂Cl

difluorochloromethane

chf2cl

887

CHFCl₂

fluorodichloromethane

chfcl2

888

CDCl₃

trichloromethane-d

cdcl3

889

SiHCl₃

Trichlorosilane

sihcl3

890

CHF₂I

difluoroiodomethane

chf2i

891

CHFClI

fluorochloroiodomethane

chfcli

892

CHCl₂I

dichloroiodomethane

chcl2i

893

CHClBr₂

Methane, dibromochloro-

chclbr2

894

CHBr₃

bromoform

chbr3

895

CHI₃

Iodoform

chi3

896

C₂H₂F₂

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

c2h2f2e

897

C₂H₂F₂

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

c2h2f2z

898

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

899

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

900

CHClCHCl

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

chclchcle

901

CHClCHCl

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

chclchclz

902

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

903

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

904

CH₃COF

Acetyl fluoride

ch3cof

905

CH₂ClCHO

chloroacetaldehyde

ch2clcho

906

CH₃COCl

Acetyl Chloride

ch3cocl

907

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

908

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

909

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

910

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

911

CH₂CFCH₃

2-fluoropropene

2fpro

912

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

913

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

914

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

915

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

916

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

917

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

918

CH₃CH₂CH₂Br

n-propyl bromide

prbr

919

CH₃CHBrCH₃

i-propyl bromide

iprbr

920

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

921

C₅H₅

cyclopentadienyl radical

c5h5

922

C₅H₅^-

cylopentadienyl anion

c5h5-

923

C₅H₆

1,3-Cyclopentadiene

c542927

924

C₅H₆

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

c78808

925

C₅H₆

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

c2004695

926

C₅H₆

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

c1574409

927

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

928

C₅H₆

Cyclopropylacetylene

c6746947

929

C₅H₇

1,3-pentadienyl radical

pdyl

930

C₅H₇

cyclopentenyl radical

cpyl

931

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

932

C₅H₈

1,2-Pentadiene

c591957

933

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

934

C₅H₈

1,3-Pentadiene, (E)-

c2004708

935

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

936

C₅H₈

1,4-Pentadiene

c591935

937

C₅H₈

1-pentyne

a1pentyne

938

C₅H₈

2,3-Pentadiene

c591968

939

C₅H₈

Cyclobutane, methylene-

c1120565

940

C₅H₈

Cyclopentene

c142290

941

C₅H₈

Ethenylcyclopropane

c693867

942

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

943

C₅H₁₀

1-Butene, 2-methyl-

c563462

944

C₅H₁₀

2-Butene, 2-methyl-

c513359

945

C₅H₁₀

2-Pentene, (E)-

c646048

946

C₅H₁₀

2-Pentene, (Z)-

c627203

947

C₅H₁₀

Cyclopentane

c287923

948

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

949

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

950

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

951

C₅H₁₂

Butane, 2-methyl-

buta2

952

C₅H₁₂

Pentane

pentane

953

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

954

Si(CH₃)₄

tetramethylsilane

tms

955

N₂O₃

Dinitrogen trioxide

n2o3

956

C₃H₂N₂

Malononitrile

c3h2n2

957

CH₂N₄

1H-Tetrazole

1htz

958

C₃H₃N₂

imidazolyl radical

959

C₃H₃N₂^-

imidizolyl anion

im-

960

C₂H₃N₃

1H-1,2,4-Triazole

c288880

961

C₄H₄N

pyrrolide radical

c4h4n

962

C₄H₄N^-

pyrrolide anion

c4h4n-

963

C₃H₄N₂

1H-Imidazole

1himidaz

964

C₃H₄N₂

1H-Pyrazole

1hpyraz

965

C₃H₄N₂

4H-Imidazole

imid4h

966

C₄H₅N

(E)-2-Butenenitrile

c627269

967

C₄H₅N

(Z)-2-Butenenitrile

c1190767

968

C₄H₅N

2H-pyrrole

pyrrole2

969

C₄H₅N

3H-pyrrole

pyrrole3

970

C₄H₅N

Cyclopropanecarbonitrile

c5500210

971

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

972

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

973

C₄H₆N⁺

pyrrole, protonated

ppyr

974

C₃H₆N₂

3-Aminopropionitrile

c151188

975

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

976

CH₃CH₂CH₂CN

Butanenitrile

c109740

977

C₅H₈

Bicyclo[2.1.0]pentane

c185944

978

C₅H₈

Spiropentane

c157404

979

C₄H₉N

Cyclobutylamine

cbam

980

C₄H₉N

Pyrrolidine

pyrrolidine

981

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

982

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

983

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

984

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

985

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

986

NH(C₂H₅)₂

diethylamine

dea

987

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

988

C₃O₂⁺

Carbon suboxide cation

c3o2+

989

MgCO₃

Magnesium Carbonate

mgco3

990

BeCO₃

Beryllium Carbonate

beco3

991

CaCO₃

Calcium Carbonate

caco3

992

ONONO

Nitrosyl nitrite

onono

993

PO₄^---

phosphate

po4---

994

SO₄^--

sulfate

so4--

995

HOONO₂

peroxy nitric acid

hoono2

996

HSO₄^-

bisulfate anion

hso4-

997

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

998

C₃H₂O₂

Propiolic acid

c3h2o2

999

CHOCOOH

oxo acetic acid

oaa

1000

H₂SO₄

Sulfuric acid

h2so4

1001

H₂SeO₄

Selenic acid

h2seo4

1002

C₃H₃NO

Oxazole

oxazole

1003

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1004

CH₃NO₃

Methyl nitrate

ch3no3

1005

H₃PO₄

Phosphoric Acid

h3po4

1006

C₄H₄O⁺

Furan cation

furan+

1007

C₄H₄S

Thiophene

furans

1008

C₃H₄O₂

β–Propiolactone

beta

1009

C₃H₄O₂

2-Propenoic acid

propenoic2

1010

C₃H₄O₂

Methyl glyoxal

megly

1011

C₃H₄O₂

propanedial

1012

C₃H₄O₂

propenalol

1013

HOCHCCHOH

allenediol

aldiol

1014

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1015

C₂H₄O₃

trioxolane124

triox

1016

HOCH₂COOH

Hydroxyacetic acid

hac

1017

CH₂CHCONH₂

Acrylamide

c79061

1018

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1019

CH₅N₃S

Hydrazinecarbothioamide

c79196

1020

H₂NCH₂COOH

Glycine

glycine

1021

C₄H₆O

cis-2-butenal

butenal2c

1022

C₄H₆O

Cyclobutanone

cbutone

1023

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1024

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1025

CH₂CHOCHCH₂

Vinyl ether

vinylether

1026

CHOCHCHCH₃

2-Butenal

butenal2

1027

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1028

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1029

C₂H₆N₂O

Urea, methyl-

c598505

1030

C₃H₆O₂

1,3-Dioxolane

dioxolane

1031

CH₃CH₂COOH

Propanoic Acid

propanoic

1032

CH₃COOCH₃

methyl acetate

aame

1033

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1034

C₃H₇NO

dimethylformamide

dmf

1035

C₃H₇NO

Propanamide

propanam

1036

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1037

C₄H₈O

Cyclobutanol

c2919235

1038

C₄H₈O

Furan, tetrahydro-

thf

1039

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1040

CH₃COCH₂CH₃

2-Butanone

buta2one

1041

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1042

CHOCH₂CH₂CH₃

Butanal

butanal

1043

C₃H₈O₂

1,3-Propanediol

c504632

1044

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1045

C₃H₈O₂

Methane, dimethoxy-

c109875

1046

C₃H₈O₂

Propylene glycol

c57556

1047

C₃H₈S₂

1,3-Propanedithiol

c109808

1048

C₄H₁₀O

1-Butanol

butanol1

1049

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1050

C₄H₁₀O

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

butanol2

1051

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1052

C₄H₁₀O

Propane, 2-methoxy-

c598538

1053

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1054

C₂H₅SC₂H₅

Diethyl sulfide

etset

1055

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1056

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1057

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1058

FNO₃

Fluorine nitrate

fno3

1059

ClONO₂

Chlorine nitrate

clono2

1060

BrONO₂

Bromine nitrate

brono2

1061

TiCl₄

Titanium tetrachloride

ticl4

1062

ClO₄^-

perchlorate anion

clo4-

1063

BF₄^-

tetrafluoroboron anion

bf4-

1064

ClFO₃

Perchloryl fluoride

clfo3

1065

SO₂F₂

Sulfuryl fluoride

so2f2

1066

SO₂Cl₂

Sulfuryl chloride

so2cl2

1067

F₃NO

Nitrogen trifluoride oxide

f3no

1068

F₃PO

Phosphoryl fluoride

pf3o

1069

Cl₃PO

Phosphoryl chloride

pcl3o

1070

CF₄

Carbon tetrafluoride

cf4

1071

SiF₄

Silicon tetrafluoride

sif4

1072

TiF₄

Titanium tetrafluoride

tif4

1073

CFCl₃

Trichloromonofluoromethane

cfcl3

1074

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1075

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1076

SiCl₄

Silane, tetrachloro-

sicl4

1077

CF₃I

trifluoroiodomethane

cf3i

1078

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1079

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1080

GeCl₄

Germanium Tetrachloride

gecl4

1081

CFBr₃

fluorotribromomethane

cfbr3

1082

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1083

CF₂I₂

difluorodiiodomethane

cf2i2

1084

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1085

CBr₃I

tribromoiododmethane

cbr3i

1086

CI₄

tetraiodomethane

ci4

1087

SiI₄

silicon tetraiodide

sii4

1088

ClOF₃

Chlorine trifluoride oxide

clof3

1089

C₂HF₃

Trifluoroethylene

c2hf3

1090

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1091

CHClCCl₂

Trichloroethylene

chclccl2

1092

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1093

HClO₄

perchloric acid

hclo4

1094

HSO₃F

Fluorosulfonic acid

hso3f

1095

CF₃OH

trifluoromethanol

cf3oh

1096

CHClCCHCl

1,3-dichloroallene

chclcchcl

1097

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1098

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1099

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1100

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1101

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1102

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1103

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1104

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1105

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1106

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1107

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1108

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1109

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1110

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1111

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1112

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1113

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1114

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1115

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1116

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1117

CH₃CClCHCH₃

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

bute2cl2e

1118

CH₃CClCHCH₃

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

bute2cl2z

1119

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1120

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1121

C₄H₉F

1-fluorobutane

butaf1

1122

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1123

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1124

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1125

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1126

XeF₄

Xenon tetrafluoride

xef4

1127

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1128

C₆H₂

hexatriyne

c6h2

1129

C₆H₄

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

c6h4e

1130

C₆H₄

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

c6h4z

1131

C₆H₄

Benzyne

benzyne

1132

C₆H₅

phenyl

1133

C₆H₅^-

phenyl anion

phenyl-

1134

C₆H₆

2,4-Hexadiyne

hexadiyne

1135

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1136

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1137

C₆H₆

Trimethylenecycopropane

tmcp

1138

C₆H₆⁺

Benzene cation

c6h6+

1139

C₆H₈

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

c821078

1140

C₆H₈

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

c59660650

1141

C₆H₈

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

hexatri135

1142

C₆H₈

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

hetr234c

1143

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1144

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1145

C₆H₈

3-Methylenecyclopentene

c930267

1146

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1147

C₆H₈

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

c30830207

1148

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1149

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1150

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1151

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1152

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1153

C₆H₁₀

1,5-Hexadiene

c592427

1154

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1155

C₆H₁₀

1-Hexyne

hexyne1

1156

C₆H₁₀

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

hexdi24ee

1157

C₆H₁₀

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

hexdi24ez

1158

C₆H₁₀

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

hexdi24zz

1159

C₆H₁₀

2-Hexyne

c764352

1160

C₆H₁₀

3-Hexyne

hexyne3

1161

C₆H₁₀

cyclohexene

1162

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1163

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1164

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1165

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1166

C₆H₁₂

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

dmcb12t

1167

C₆H₁₂

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

dmcb13t

1168

C₆H₁₂

(E)-2-Hexene

e2hexene

1169

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1170

C₆H₁₂

(E)-hex-3-ene

e3hexene

1171

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1172

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1173

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1174

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1175

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1176

C₆H₁₂

3-methylenepentane

c760214

1177

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1178

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1179

C₆H₁₂

Cyclohexane

cyclohexane

1180

C₆H₁₂

Cyclopentane, methyl-

c96377

1181

C₆H₁₂

Ethylcyclobutane

c4806615

1182

C₆H₁₂

hex-1-ene

hexene1

1183

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1184

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1185

C₆H₁₄

Hexane

hexane

1186

C₆H₁₄

Pentane, 2-methyl-

penta2

1187

C₆H₁₄

Pentane, 3-methyl-

penta3

1188

C₄N₂

2-Butynedinitrile

c4n2

1189

C₄H₂N₂

Fumaronitrile

c4h2n2

1190

C₂H₂N₄

sym-tetrazine

ttz

1191

C₃H₃N₃

1,3,5-Triazine

triazine135

1192

CH₃N₅

5-Aminotetrazole

c4418615

1193

C₄H₄N₂

1,3-Diazine

diazine13

1194

C₄H₄N₂

Pyrazine

pyrazine

1195

C₄H₄N₂

Pyridazine

pyridazine

1196

C₄H₄N₂

Succinonitrile

c110612

1197

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1198

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1199

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1200

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1201

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1202

C₅H₅N

Pyridine

pyridine

1203

B₃N₃H₆

borazine

1204

C₆H₆

Fulvene

fulvene

1205

C₅H₆N⁺

Pyridinium

c5h6n

1206

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1207

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1208

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1209

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1210

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1211

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1212

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1213

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1214

C₅H₉N

Pentanenitrile

c110598

1215

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1216

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1217

C₅H₁₁N

Cyclopentanamine

cypentam

1218

C₅H₁₁N

Piperidine

piper

1219

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1220

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1221

Li₂CO₃

Lithium Carbonate

li2co3

1222

Na₂CO₃

Sodium Carbonate

na2co3

1223

C₂O₄^--

oxalate anion

c2o4

1224

C₂H₂O₄

Oxalic Acid

oxalic

1225

C₂H₃NO₃

Oxamic acid

oxamic

1226

C₄H₄O₂

2(5H)-Furanone

furanone

1227

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1228

C₂H₄N₂O₂

Oxalamide

oxalamide

1229

C₂H₄N₂S₂

Ethanedithioamide

c79403

1230

C₂H₄CO₃

Ethylene carbonate

etco3

1231

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1232

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1233

C₄H₅NO

3-Methylisoxazole

isox3m

1234

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1235

C₄H₅NS

4-Methylthiazole

c693958

1236

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1237

C₅H₆O

2-methylfuran

furan2m

1238

C₅H₆O

3-Methylfuran

furan3m

1239

C₅H₆S

Thiophene, 2-methyl-

c554143

1240

C₅H₆S

Thiophene, 3-methyl-

c616444

1241

C₄H₆O₂

2,3-Butanedione

c431038

1242

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1243

C₄H₆O₂

Crotonic Acid

crot

1244

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1245

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1246

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1247

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1248

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1249

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1250

C₄H₆OS

Vinyl sulfoxide

c1115157

1251

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1252

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1253

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1254

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1255

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1256

C₄H₇NO

2-Pyrrolidinone

c616455

1257

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1258

C₄H₇NO

Methacrylamide

c79390

1259

C₄H₇NO

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

c1120645

1260

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1261

C₃H₇ONO

Propyl nitrite

prono

1262

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1263

CH₃CH(NH₂)COOH

Alanine

alanine

1264

CH₃NHCH₂COOH

Sarcosine

sarcosine

1265

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1266

NH₂COOC₂H₅

Urethane

urethane

1267

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1268

C₅H₈O

Cyclopentanone

c120923

1269

C₅H₈O

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

c1487156

1270

C₅H₈O

Methyl cyclopropyl ketone

c765435

1271

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1272

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1273

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1274

C₄H₈O₂

1,3-Dioxane

dioxan13

1275

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1276

C₄H₈O₂

1,4-Dioxane

dioxan14

1277

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1278

C₄H₈OS

s-Ethyl thioacetate

c625605

1279

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1280

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1281

C₄H₉NO

Butanamide

c541355

1282

C₄H₉NO

Propanamide, 2-methyl-

c563837

1283

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1284

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1285

C₅H₁₀O

2-methylbutyraldehyde

2meba

1286

C₅H₁₀O

2-Pentanone

mpk

1287

C₅H₁₀O

Cyclopentanol

c96413

1288

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1289

C₅H₁₀O

Pentanal

pal

1290

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1291

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1292

C₅H₁₀S

Cyclopentanethiol

c1679078

1293

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1294

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1295

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1296

C₄H₁₀O₂

1,3-Butanediol

budiol13

1297

C₄H₁₀O₂

1,4-Butanediol

budiol14

1298

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1299

C₄H₁₀OS

Diethyl sulfoxide

c70291

1300

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1301

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1302

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1303

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1304

C₅H₁₂O

1-Pentanol

pentanol1

1305

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1306

C₅H₁₂O

2-Pentanol

peol2

1307

C₅H₁₂O

3-Pentanol

pentan3ol

1308

C₅H₁₂O

Butane, 1-methoxy-

meobu

1309

C₅H₁₂O

Propane, 1-ethoxy-

proet

1310

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1311

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1312

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1313

C₅H₁₂S

1-Pentanethiol

c110667

1314

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1315

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1316

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1317

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1318

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1319

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1320

C₅H₁₂S

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

c6163640

1321

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1322

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1323

B₂F₄

Diboron tetrafluoride

b2f4

1324

B₂Cl₄

Diboron tetrachloride

b2cl4

1325

C₂F₄

Tetrafluoroethylene

c2f4

1326

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1327

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1328

CFClCClF

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

cfclcclf

1329

CFClCFCl

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

cfclcfcl

1330

C₂FCl₃

fluorotrichloroethene

c2fcl3

1331

C₂Cl₄

Tetrachloroethylene

c2cl4

1332

CF₃OF

Trifluoromethylhypofluorite

cf3of

1333

SOF₄

Sulfur tetrafluoride oxide

sof4

1334

AsF₅

Arsenic pentafluoride

asf5

1335

PCl₅

Phosphorus pentachloride

pcl5

1336

SF₅

Sulfur pentafluoride

sf5

1337

SF₅⁺

pentafluoro sulfur cation

sf5+

1338

SbCl₅

Antimony pentachloride

sbcl5

1339

BrF₅

bromine pentafluoride

brf5

1340

ClF₅

chlorinepentafluoride

clf5

1341

CF₃CHO

trifluoroacetaldehyde

cf3cho

1342

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1343

CHFClCHClF

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

chfclchclf

1344

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1345

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1346

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1347

CHFClCHFCl

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

chfclchfcl

1348

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1349

CF₃COOH

trifluoroacetic acid

cf3cooh

1350

C₄H₃ClO

Furan, 2-chloro

fur2cl

1351

C₄H₃ClO

Furan,3-chloro

fur3cl

1352

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1353

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1354

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1355

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1356

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1357

C₄H₈Cl₂

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

c2211678

1358

C₄H₈Cl₂

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

c4028562

1359

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1360

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1361

C₆H₅CH₂

benzyl radical

benzyl

1362

C₆H₅CH₃

toluene

1363

C₇H₈

cycloheptatriene

cht

1364

C₇H₈

Norbornadiene

norbor

1365

C₇H₈

Quadricyclane

qucy

1366

C₇H₁₂

Norbornane

nor

1367

C₇H₁₄

cycloheptane

c7h14

1368

C₇H₁₆

2-methylhexane

2mhex

1369

C₇H₁₆

3-methylhexane

hex3m

1370

C₇H₁₆

heptane

1371

C₆H₇N

2-Methylpyridine

1372

C₆H₅NH₂

aniline

1373

C₆H₁₃N

2-Methylpiperidine

pip2m

1374

C₆H₁₃N

cyclohexanamine

cham

1375

C₆H₁₅N

triethylamine

tea

1376

N₂O₅

Dinitrogen pentoxide

n2o5

1377

C₄H₂O₃

Maleic Anhydride

malan

1378

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1379

C₆H₅O

phenoxy radical

phenoxy

1380

C₅H₅NO

2(1H)-Pyridinone

c72762006

1381

C₅H₅NO

2(3H)-Pyridinone

c9000048

1382

C₅H₅NO

2(5H)-Pyridinone

c9000037

1383

C₅H₅NO

2-Pyridinol

c109104

1384

C₅H₅NO

3(2H)-Pyridinone

c9000004

1385

C₅H₅NO

3(4H)-Pyridinone

c9000026

1386

C₅H₅NO

3(6H)-Pyridinone

c9000015

1387

C₅H₅NO

3-Pyridinol

c109002

1388

C₅H₅NO

4(1H)-Pryidinone

c9000060

1389

C₅H₅NO

4(3H)-Pryidinone

c9000059

1390

C₅H₅NO

4-Pyridinol

c626642

1391

C₆H₅OH

phenol

1392

C₆H₆O

2,4-Cyclohexadienone

c24599573

1393

C₆H₆O

2,5-Cyclohexadienone

c5664335

1394

C₆H₅SH

Benzenethiol

phsh

1395

HO₂CCHNH₂CH₂OH

Serine

serine

1396

C₅H₈O₂

Acetylacetone

acac

1397

C₄H₈O₂S

Sulfolane

sulfolane

1398

CH(C₂H₃)₃

trivinyl methane

tvm

1399

C₆H₁₀O

cyclohexanone

chexo

1400

C₆H₁₂O

hexanal

c6h12o

1401

C₃H₇OC₃H₇

di-n-propyl ether

propr

1402

CF₃COO^-

trifluoro acetate anion

cf3coo-

1403

CF₃COF

trifluoroacetyl fluoride

cf3cof

1404

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1405

PF₆

Hexafluorophosphate neutral

pf6

1406

PF₆^-

Hexafluorophosphate ion

pf6-

1407

SeF₆

Selenium hexafluoride

sef6

1408

SF₅Cl

sulfur chloropentafluoride

sf5cl

1409

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1410

CF₃CHCl₂

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

cf3chcl2

1411

CHCl₂CClF₂

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

chcl2cclf2

1412

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1413

C₆H₅F

Fluorobenzene

bzf

1414

C₆H₅Cl

chlorobenzene

bzcl

1415

C₆H₅Br

bromobenzene

bzbr

1416

C₈H₆

Calicene

calicene

1417

C₆H₅CCH

phenylacetylene

phac

1418

C₈H₆

benzocyclobutadiene

bcbd

1419

C₈H₆

Pentalene

pentalene

1420

C₆H₅CHCH₂

Styrene

styrene

1421

C₈H₈

cyclooctatetraene

cot

1422

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1423

CH₃C₆H₄CH₃

meta-xylene

mxylene

1424

CH₃C₆H₄CH₃

paraxylene

pxylene

1425

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1426

C₈H₁₆

cyclooctane

cyclooct

1427

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1428

C₈H₁₈

Octane

c8h18

1429

C₆H₅CN

phenyl cyanide

phcn

1430

C₆H₁₂N₂

Triethylenediamine

ted

1431

C₄O₄^--

squarate dianion

c4o4--

1432

S₈

Octasulfur

1433

C₆H₄O₂

parabenzoquinone

pbq

1434

C₄H₄N₂O₂

Uracil

uracil

1435

C₆H₅OCH₃

Anisole

anisole

1436

C₅H₉NO₂

Proline

proline

1437

C₆H₁₂O₂

Methyl pivalate

c598981

1438

C₆H₁₂O₂

Hexanoic acid

hexa

1439

C₄F₄

tetrafluorcyclobutadiene

c4f4

1440

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1441

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1442

CF₂ClCF₂Cl

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

cf2clcf2cl

1443

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1444

CF₂ClCFCl₂

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

cf2clcfcl2

1445

CF₃CCl₃

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

cf3ccl3

1446

C₂F₆

hexafluoroethane

c2f6

1447

IF₇

Iodine heptafluoride

if7

1448

C₆H₄F₂

metadifluorobenzene

mdfb

1449

C₆H₄F₂

orthodifluorobenzene

odfb

1450

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1451

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1452

C₉H₈

Indene

indene

1453

C₉H₈

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

snt

1454

C₉H₁₂

n-propyl benzene

prbz

1455

C₉H₂₀

Nonane

nonane

1456

C(CN)₄

tetracyanomethane

c5n4

1457

C₅H₄N₄

purine

1458

C₈H₇N

Indole

indole

1459

C₃H₃N₃O₃

cyanuric acid

cyanuric

1460

C₆H₅NO₂

Nitrobenzene

c6h5no2

1461

C₆H₅COOH

benzoic acid

benzo

1462

CH₃COC₆H₅

acetophenone

acph

1463

C₃Cl₃N₃

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

c3cl3n3

1464

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1465

C₁₀H₈

Azulene

azu

1466

C₁₀H₈

naphthalene

naph

1467

C₁₀H₁₆

adamantane

1468

C₆N₄

Tetracyanoethylene

tcne

1469

C₆N₄^-

tetracyanoethylene anion

tcne-

1470

C₁₀H₂₂

Decane

decane

1471

C₄F₆

perfluorobutadiene

c4f6

1472

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1473

C₃F₈

perfluoropropane

c3f8

1474

Fe(CO)₅

Iron pentacarbonyl

ipc

1475

Fe(C₅H₅)₂

ferrocene

fecp2

1476

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1477

C₁₂H₈

Acenaphthylene

acenaph

1478

C₁₂H₈

biphenylene

biph

1479

C₁₂H₁₀

biphenyl

1480

C₁₂H₁₀

Heptalene

heptalene

1481

C₆H₁₂O₆

Inositol

inositol

1482

C₆F₆

hexafluorobenzene

c6f6

1483

C₁₄H₁₀

Anthracene

anth

1484

C₁₄H₁₀

Phenanthrene

phenanthrene

1485

C₁₂H₁₀N₂

azobenzene

1486

C₁₆H₁₀

Pyrene

pyrene

1487

C₁₈H₁₂

Tetracene

tetracene

1488

C₂₄H₁₂

Coronene

coronene

1489

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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