CCCBDB List of Species with completed calculations

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List of which calculations are completed at B97D3 /6-31G(2df,p)

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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	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
118	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
119	Ne	Neon atom
120	Kr	Krypton atom	¹S	K_h
121	Kr⁺	Krypton cation	²P	K_h
122	HeLi⁺	Helium Lithium cation
123	ArH⁺	Argon hydride cation	¹Σ	C_∞v
124	KrH⁺	Protonated Krypton	¹Σ	C_∞v
125	NaLi	lithium sodium	¹Σ	C_∞v
126	Na₂	Sodium diatomic	¹Σ_g	D_∞h
127	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
128	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
129	LiAl	Lithium Aluminum
130	NaAl	Sodium aluminum	¹Σ	C_∞v
131	HBBH	Diborane(2)	³Σ_G	D_∞h
132	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
133	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
134	B₂H₆	Diborane	¹A_g	D_2h
135	B₂H₆⁺	Diborane cation
136	CaC	Calcium monocarbide
137	BSi	Boron silicide	⁴Σ	C_∞v
138	BSi	Boron silicide	²Σ	C_∞v
139	GeC	Germanium monocarbide	¹Σ	C_∞v
140	SiGe	Silicon Germanium
141	C₂H	Ethynyl radical	²Σ	C_∞v
142	C₂H^-	Ethynyl anion	¹Σ	C_∞v
143	C₂H₂	Acetylene	¹Σ_g	D_∞h
144	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
145	C₂H₂⁺	acetylene cation
146	H₂CC^-	vinylidene anion
147	HCCH^-	acetylene anion
148	HCCH^-	acetylene anion
149	Si₂H₂	disilyne
150	Si₂H₂	disilyne
151	Si₂H₂	disilyne
152	Si₂H₂	disilyne
153	CH₃Li	methyl lithium	¹A₁	C_3v
154	C₂H₃	vinyl	²A^'	C_s
155	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
156	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
157	C₂H₄	Ethylene	¹A_g	D_2h
158	C₂H₄⁺	Ethylene cation	²B₃	D₂
159	Si₂H₄	Disilene
160	Si₂H₄	Disilene
161	Si₂H₄	Disilene
162	C₂H₅	Ethyl radical	²A^'	C_s
163	C₂H₆	Ethane	¹A_1g	D_3d
164	Si₂H₆	disilane	¹E_u	D_3d
165	LiN	Lithium Nitride	³Σ	C_∞v
166	LiP	Lithium monophosphide
167	LiP	Lithium monophosphide
168	MgN	Magnesium Nitride
169	MgN	Magnesium Nitride
170	GaAs	Gallium arsenide	³Π
171	GaAs	Gallium arsenide	¹Σ
172	CN	Cyano radical	²Σ	C_∞v
173	SiP	Silicon monophosphide	²Π	C_∞v
174	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
175	N₂	Nitrogen diatomic
176	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
177	PN	Phosphorus mononitride	¹Σ	C_∞v
178	HCN	Hydrogen cyanide	¹Σ	C_∞v
179	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
180	HNC⁺	hydrogen isocyanide cation
181	HCP⁺	Phosphaethyne cation
182	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
183	LiNH₂	lithium amide
184	HBNH	Boranimine	¹Σ	C_∞v
185	H₂NN	Isodiazene
186	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
187	CH₂NH	Methanimine	¹A^'	C_s
188	CH₂NH⁺	Methanimine cation
189	CHNH₂	aminomethylene
190	CHNH₂⁺	Aminocarbene cation
191	BH₂NH₂	Boranamine
192	N₂H₄	Hydrazine	¹A	C₂
193	CH₃NH₂	methyl amine	¹A^'	C_s
194	SiH₃NH₂	Silane, amino
195	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
196	BH₃PH₃	borane phosphine
197	BH₃NH₃	borane ammonia	¹A₁	C_3v
198	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
199	N₂H₇⁺	ammonia ammonium dimer
200	LiSe	Lithium monoselenide
201	CaO	Calcium monoxide	¹Σ	C_∞v
202	CaS	Calcium sulfide	¹Σ	C_∞v
203	BO	boron monoxide	²Σ	C_∞v
204	GaO	Gallium monoxide	²Σ	C_∞v
205	GaS	Gallium monosulfide
206	CO	Carbon monoxide	¹Σ	C_∞v
207	CO^-	carbon monoxide anion	²Π	C_∞v
208	CO⁺	carbon monoxide cation	²Σ	C_∞v
209	SiO	Silicon monoxide	¹Σ	C_∞v
210	SiS	silicon monosulfide	¹Σ	C_∞v
211	CSe	Carbon monoselenide	¹Σ	C_∞v
212	GeO	Germanium monoxide	¹Σ	C_∞v
213	SiSe	Silicon Monoselenide
214	SiSe⁺	Silicon Monoselenide cation
215	GeSe	Germanium monoselenide
216	NO	Nitric oxide	²Π	C_∞v
217	NO^-	nitric oxide anion	³Σ	C_∞v
218	NO⁺	nitric oxide cation	¹Σ	C_∞v
219	PO	Phosphorus monoxide	²Π	C_∞v
220	PS	phosphorus sulfide	²Σ	C_∞v
221	NSe	Nitrogen monoselenide	²Π	C_∞v
222	AsS	Arsenic monosulfide	²Π	C_∞v
223	PSe	Phosphorus monoselenide	²Π	C_∞v
224	AsSe	Arsenic monoselenide	²Π	C_∞v
225	O₂	Oxygen diatomic	³Σ_g	D_∞h
226	O₂^-	oxygen diatomic anion	²Π	D_∞h
227	O₂^--	dioxygen dianion
228	SO	Sulfur monoxide	³Σ	C_∞v
229	SO	Sulfur monoxide	¹Σ	C_∞v
230	SO⁺	sulfur monoxide cation	²Π	C_∞v
231	S₂	Sulfur diatomic	³Σ_g	D_∞h
232	SeO	Selenium monoxide	³Σ	C_∞v
233	Se₂	Selenium diatomic	³Σ_g	D_∞h
234	LiOH	lithium hydroxide	¹Σ	C_∞v
235	KOH	Potassium hydroxide	¹Σ	C_∞v
236	BeOH	beryllium monohydroxide	²A^'	C_s
237	HBO	Boron hydride oxide	¹Σ	C_∞v
238	HBS	hydrogen boron sulfide	¹Σ	C_∞v
239	COH	Hydroxymethylidyne
240	HCO	Formyl radical	²A^'	C_s
241	HCO^-	formyl anion	¹A^'	C_s
242	HCO⁺	Formyl cation	¹Σ	C_∞v
243	HNO	Nitrosyl hydride	¹A^'	C_s
244	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
245	HO₂⁺	Hydroperoxy cation	³A^"	C_s
246	HSO⁺	Sulfur Monoxide, S-protonated
247	SOH	Sulfur Hydroxide
248	SOH⁺	Sulfur Monoxide, protonated
249	H₂CO	Formaldehyde	¹A₁	C_2v
250	H₂CO^-	formaldehyde anion	²A^'	C_s
251	H₂CO^-	formaldehyde anion
252	H₂CO⁺	formaldehyde cation	²B₂	C_2v
253	H₂CS	Thioformaldehyde	¹A₁	C_2v
254	H₂CS^-	thioformaldehyde anion
255	H₂CS^-	thioformaldehyde anion
256	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
257	H₂CSe	Selenoformaldehyde
258	H₂O₂	Hydrogen peroxide	¹A	C₂
259	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
260	H₂OO	water oxide
261	HOSH	hydrogen thioperoxide
262	H₂S₂	Disulfane	¹A	C₂
263	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
264	H₂Se₂	hydrogen diselenide
265	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
266	CH₃O^-	methoxy anion	¹A₁	C_3v
267	NH₂OH	hydroxylamine	¹A^'	C_s
268	NH₂OH⁺	Hydroxylamine cation
269	NH₂SH	Thiohydroxylamine
270	NH₂SH	Thiohydroxylamine
271	NH₃S	sulfidoazane
272	CH₃OH	Methyl alcohol	¹A^'	C_s
273	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
274	CH₃SH	Methanethiol	¹A^'	C_s
275	SiH₃OH	silanol
276	NH₂OH₂⁺	protonated hydroxylamine
277	NH₃OH⁺	N-protonated hydroxylamine
278	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
279	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
280	LiF	lithium fluoride	¹Σ	C_∞v
281	LiCl	lithium chloride	¹Σ	C_∞v
282	NaF⁺	sodium fluoride cation	²Σ	C_∞v
283	LiBr	Lithium Bromide	¹Σ	C_∞v
284	LiF⁺	lithium fluoride cation	²Π	C_∞v
285	CaBr	Calcium monobromide
286	BF	Boron monofluoride	¹Σ	C_∞v
287	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
288	GaF	Gallium monofluoride	¹Σ	C_∞v
289	AlBr	Aluminum monobromide
290	GaCl	Gallium monochloride	¹Σ_G	C_∞v
291	GaBr	Gallium monobromide
292	CF	Fluoromethylidyne	²Π	C_∞v
293	SiCl	Clorosilylidyne	²Π	C_∞v
294	CBr	Carbon monobromide	²Π	C_∞v
295	GeF	Germanium monofluoride	²Π	C_∞v
296	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
297	GeCl	Germanium monochloride	²Π	C_∞v
298	GeCl⁺	Germanium monochloride cation
299	SiBr	Silicon monobromide	²Π	C_∞v
300	SiBr⁺	Silicon monobromide cation
301	NCl	nitrogen monochloride	³Σ	C_∞v
302	AsCl	Arsenic monochloride	³Σ	C_∞v
303	PBr	Phosphorus monobromide
304	ClO	Monochlorine monoxide	²Π	C_∞v
305	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
306	SF	Monosulfur monofluoride	²Π	C_∞v
307	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
308	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
309	BrO	Bromine monoxide	²Π	C_∞v
310	BrO⁺	Bromine monoxide cation
311	SBr	Sulfur monobromide radical
312	SBr⁺	Sulfur monobromide cation
313	SeCl	Selenium monochloride	²Π	C_∞v
314	SeBr	Selenium monobromide
315	BrCl	Bromine monochloride	¹Σ	C_∞v
316	F₂	Fluorine diatomic	¹Σ_g	D_∞h
317	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
318	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
319	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
320	ClF⁺	clorine monofluoride cation	²Π	C_∞v
321	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
322	BrF	Bromine monofluoride	¹Σ	C_∞v
323	Br₂	Bromine diatomic	¹Σ_g	D_∞h
324	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
325	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
326	HCF	Fluoromethylene	¹A^'	C_s
327	HCF	Fluoromethylene	³A^"	C_s
328	HSiF	fluorosilylene
329	HSiCl	Chlorosilylene
330	HSiBr	monobromosilylene
331	HOF	Hypofluorous acid	¹A^'	C_s
332	HOCl	hypochlorous acid	¹A^'	C_s
333	HOCl⁺	hypochlorous acid cation
334	F₂H⁺	Fluorine, protonated	¹A^'	C_s
335	ClFH⁺	Chlorine fluoride, F-protonated
336	FClH⁺	Chlorine fluoride, Cl-protonated
337	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
338	CH₂Br	bromomethyl radical
339	CH₂F	fluoromethyl radical	²A	C_s
340	CH₂F⁺	fluoromethyl cation
341	CH₂Cl⁺	chloromethyl cation
342	CH₂Cl	chloromethyl radical	²A^'	C_s
343	CH₂Cl	chloromethyl radical	²B₁	C_2v
344	NH₂Cl	chloramine	¹A^'	C_s
345	CH₃F⁺	methyl fluoride cation
346	CH₃F	Methyl fluoride	¹A₁	C_3v
347	CH₃Cl	Methyl chloride	¹A₁	C_3v
348	CH₃Cl⁺	Methyl chloride cation
349	SiH₃F	monofluorosilane	¹A₁	C_3v
350	SiH₃Cl	chlorosilane	¹A₁	C₁
351	CH₃Br	methyl bromide	¹A₁	C_3v
352	GeH₃F	monofluorogermane
353	GeH₃Cl	monochlorogermane
354	SiH₃Br	bromosilane	¹A₁	C_3v
355	NH₃Cl⁺	protonated monochloroammonia
356	CH₃ClH⁺	methyl chloride, protonated
357	NH₄Cl	Ammonium chloride
358	LiNe⁺	Lithium Neon cation
359	Ar₂	Argon diatomic	¹S_g	D_∞h
360	C₃	carbon trimer	¹Σ_g	D_∞h
361	C₃	carbon trimer	¹A₁	C_2v
362	SiC₂	Silicon dicarbide
363	C₃H₄	cyclopropene	¹A₁	C_2v
364	CH₂CCH₂	allene	¹A₁	D_2d
365	CH₃CCH	propyne	¹A^'	C_3v
366	C₃H₆	Cyclopropane	¹A₁^'	D_3h
367	CH₂CHCH₃	Propene	¹A^'	C_s
368	C₃H₇	n-Propyl radical	²A^"	C₁
369	C₃H₇⁺	cyclopropane, protonated
370	CH₃CHCH₃	Isopropyl radical	²A	C₂
371	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
372	C₃H₈	Propane	¹A₁	C_2v
373	Si₃H₈	trisilane
374	LiCN	lithium cyanide	¹Σ	C*V LiCN
375	KCN	Potassium cyanide	¹Σ	C_∞v
376	KCN	Potassium cyanide	¹Σ	C_∞v
377	KCN	Potassium cyanide	¹A^'	C_s
378	ZnCN	Zinc monocyanide	²Σ	C_∞v
379	ZnNC	Zinc isocyanide	²Σ	C_∞v
380	AlCN	Aluminum monocyanide
381	AlNC	Aluminum isocyanide
382	CNN	Diazocarbene
383	N₃	azide radical	²Π_g	D_∞h
384	N₃⁺	azide cation	³Σ	C_∞v
385	HN₃	hydrogen azide	¹A^'	C_s
386	HN₃⁺	Hydrazoic acid cation
387	HNCNH	diiminomethane	¹A	C₂
388	HNNNH⁺	1,2-Triazadienium
389	NH₂NN⁺	hydrazoic acid, protonated
390	CH₃CN	Acetonitrile	¹A₁	C_3v
391	CH₃CN^-	acetonitrile anion	²E	C_3v
392	CH₃CN^-	acetonitrile anion	²A^'	C_s
393	CHNCH₂	2H-Azirine
394	CHNHCH	1H-Azirine
395	H₂CCNH	Ethenimine
396	H₂CNCH	methyleneaminomethylene
397	HCCNH₂	Ethynamine
398	HCNCH₂⁺	2H-Azirine cation
399	NH₂CNH⁺	cyanamide, cn protonated
400	NH₃CN⁺	cyanamide, amine protonated
401	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
402	CH₃CH₂NH₂	Ethylamine
403	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
404	Li₂O	dilithium oxide	¹Σ_g	D_∞h
405	Na₂O	disodium monoxide	¹Σ_g	Linear
406	Na₂O	disodium monoxide	¹A₁	C_2v
407	Na₂S	Sodium sulfide
408	Na₂S	Sodium sulfide
409	LiO₂	Lithium dioxide
410	NaO₂	Sodium superoxide
411	NCO	isocyanato radical	²Π	C_∞v
412	N₂O	Nitrous oxide	¹Σ	C_∞v
413	CO₂	Carbon dioxide	¹Σ_g	D_∞h
414	OCS	Carbonyl sulfide	¹Σ	C_∞v
415	CS₂	Carbon disulfide	¹Σ_g	D_∞h
416	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
417	OCSe	Carbonyl selenide	¹Σ	C_∞v
418	SCSe	Carbon sulfide selenide
419	NO₂	Nitrogen dioxide	²A₁	C_2v
420	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
421	NSO	sulfinyl amidogen
422	SNO	Nitrogen oxide sulfide
423	O₃	Ozone	¹A₁	C_s
424	SO₂	Sulfur dioxide	¹A₁	C_2v
425	SSO	Disulfur monoxide	¹A^'	C_s
426	S₃	Sulfur trimer	¹A₁	C_2v
427	S₃	Sulfur trimer
428	SeO₂	Selenium dioxide	¹A₁	C_2v
429	HCCO	ketenyl radical	²Π	C_∞v
430	HCCO	ketenyl radical	²A^"	C_s
431	HCNO	fulminic acid	¹Σ	C_∞v
432	HNCS	Isothiocyanic acid
433	HSCN	thiocyanic acid	¹A^'	C_s
434	HOCO	Hydrocarboxyl radical	¹A^'	cis
435	HOCO	Hydrocarboxyl radical	¹A^'	trans
436	O₃H⁺	protonated ozone	¹A^'	C_s
437	O₃H⁺	protonated ozone
438	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
439	C₂H₂O	Oxirene	¹A₁	C_2v
440	CH₂CO	Ketene	¹A₁	C_2v
441	CH₂CS	Thioketene
442	Be(OH)₂	Beryllium hydroxide
443	Be(OH)₂	Beryllium hydroxide
444	H₂COO	Dioxymethyl radical	²A^'	C_s
445	H₂COO⁺	dioxymethyl cation	²A^'	C_s
446	HCOOH	Formic acid	¹A^'	C_s
447	HCOOH	Formic acid
448	BH₃CO	Borane carbonyl	¹A₁	C_3v
449	CH₂COH⁺	ketene, protonated
450	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
451	CHSNH₂	thioformamide
452	NHCHSH	Methanimidothioic acid
453	C₂H₄O	Ethylene oxide	¹A₁	C_2v
454	C₂H₄O⁺	ethylene oxide cation
455	CH₃CHO	Acetaldehyde	¹A^'	C_s
456	CH₃CHO⁺	acetaldehyde cation
457	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
458	C₂H₄S	Thiirane	¹A₁	C_2v
459	CH₂CHSH	Ethenethiol
460	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
461	NH₂CHOH⁺	Formamide, O-protonated
462	CH₃SSH	Hydrogen methyl disulfide
463	HSCH₂SH	Methanedithiol
464	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
465	NH₂CH₂OH	aminomethanol
466	CH₃CH₂OH	Ethanol	¹A^'	C_s
467	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
468	CH₃CH₂SH	ethanethiol	¹A^'	C_s
469	CH₃CH₂SH	ethanethiol	¹A	C₁
470	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
471	CH₃SCH₃⁺	dimethyl sulfide cation
472	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
473	CNF	iso cyanogen fluoride	¹Σ	C_∞v
474	BrCN	Cyanogen bromide	¹Σ	C_∞v
475	FBO	Boron monofluoride monoxide
476	BeBr₂	Beryllium bromide
477	CaBr₂	Calcium dibromide
478	BF₂	Boron difluoride radical	²A₁	C_2v
479	FNO	Nitrosyl fluoride	¹A^'	C_s
480	ClNO	Nitrosyl chloride	¹A^'	C_s
481	FNS	Thionitrosyl fluoride	¹A^'	C_s
482	FSN	Thiazyl fluoride	¹A^'	C_s
483	OPCl	Phosphorus oxychloride
484	CF₂	Difluoromethylene	¹A₁	D_∞h
485	CFCl	chlorofluoromethylene	¹A^'	C_s
486	SiF₂	Silicon difluoride	¹A₁	C_2v
487	GeCl₂	Germanium dichloride	¹A₁	C_2v
488	CBr₂	dibromomethylene	¹A₁	C_2v
489	CBr₂	dibromomethylene	³B₁	C_2v
490	FOO⁺	Fluorine dioxide cation
491	OClO	Chlorine dioxide	²B₁	D_∞h
492	OClO^-	Chlorine dioxide anion	¹A^'	C_s
493	ClSO	Sulfur chloride oxide	²A^"	C_s
494	BrOO	Bromine dioxide
495	OBrO	Bromine dioxide radical	²B₁	C_2v
496	PF₂	Phosphorus difluoride
497	PF₂⁺	Phosphorus difluoride cation
498	FClO	chlorosyl fluoride	¹A^'	C_s
499	ClOF	Chlorine hypofluorite	¹A^'	C_s
500	SF₂	sulfur difluoride	¹A₁	C_2v

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

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

118

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

119

Neon atom

120

Krypton atom

¹S

K_h

121

Kr⁺

Krypton cation

²P

K_h

122

HeLi⁺

Helium Lithium cation

123

ArH⁺

Argon hydride cation

¹Σ

C_∞v

124

KrH⁺

Protonated Krypton

¹Σ

C_∞v

125

NaLi

lithium sodium

¹Σ

C_∞v

126

Na₂

Sodium diatomic

¹Σ_g

D_∞h

127

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

128

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

129

LiAl

Lithium Aluminum

130

NaAl

Sodium aluminum

¹Σ

C_∞v

131

HBBH

Diborane(2)

³Σ_G

D_∞h

132

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

133

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

134

B₂H₆

Diborane

¹A_g

D_2h

135

B₂H₆⁺

Diborane cation

136

CaC

Calcium monocarbide

137

BSi

Boron silicide

⁴Σ

C_∞v

138

BSi

Boron silicide

²Σ

C_∞v

139

GeC

Germanium monocarbide

¹Σ

C_∞v

140

SiGe

Silicon Germanium

141

C₂H

Ethynyl radical

²Σ

C_∞v

142

C₂H^-

Ethynyl anion

¹Σ

C_∞v

143

C₂H₂

Acetylene

¹Σ_g

D_∞h

144

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

145

C₂H₂⁺

acetylene cation

146

H₂CC^-

vinylidene anion

147

HCCH^-

acetylene anion

148

HCCH^-

acetylene anion

149

Si₂H₂

disilyne

150

Si₂H₂

disilyne

151

Si₂H₂

disilyne

152

Si₂H₂

disilyne

153

CH₃Li

methyl lithium

¹A₁

C_3v

154

C₂H₃

vinyl

²A^'

C_s

155

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

156

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

157

C₂H₄

Ethylene

¹A_g

D_2h

158

C₂H₄⁺

Ethylene cation

²B₃

D₂

159

Si₂H₄

Disilene

160

Si₂H₄

Disilene

161

Si₂H₄

Disilene

162

C₂H₅

Ethyl radical

²A^'

C_s

163

C₂H₆

Ethane

¹A_1g

D_3d

164

Si₂H₆

disilane

¹E_u

D_3d

165

LiN

Lithium Nitride

³Σ

C_∞v

166

LiP

Lithium monophosphide

167

LiP

Lithium monophosphide

168

MgN

Magnesium Nitride

169

MgN

Magnesium Nitride

170

GaAs

Gallium arsenide

³Π

171

GaAs

Gallium arsenide

¹Σ

172

Cyano radical

²Σ

C_∞v

173

SiP

Silicon monophosphide

²Π

C_∞v

174

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

175

N₂

Nitrogen diatomic

176

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

177

Phosphorus mononitride

¹Σ

C_∞v

178

HCN

Hydrogen cyanide

¹Σ

C_∞v

179

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

180

HNC⁺

hydrogen isocyanide cation

181

HCP⁺

Phosphaethyne cation

182

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

183

LiNH₂

lithium amide

184

HBNH

Boranimine

¹Σ

C_∞v

185

H₂NN

Isodiazene

186

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

187

CH₂NH

Methanimine

¹A^'

C_s

188

CH₂NH⁺

Methanimine cation

189

CHNH₂

aminomethylene

190

CHNH₂⁺

Aminocarbene cation

191

BH₂NH₂

Boranamine

192

N₂H₄

Hydrazine

¹A

C₂

193

CH₃NH₂

methyl amine

¹A^'

C_s

194

SiH₃NH₂

Silane, amino

195

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

196

BH₃PH₃

borane phosphine

197

BH₃NH₃

borane ammonia

¹A₁

C_3v

198

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

199

N₂H₇⁺

ammonia ammonium dimer

200

LiSe

Lithium monoselenide

201

CaO

Calcium monoxide

¹Σ

C_∞v

202

CaS

Calcium sulfide

¹Σ

C_∞v

203

boron monoxide

²Σ

C_∞v

204

GaO

Gallium monoxide

²Σ

C_∞v

205

GaS

Gallium monosulfide

206

Carbon monoxide

¹Σ

C_∞v

207

CO^-

carbon monoxide anion

²Π

C_∞v

208

CO⁺

carbon monoxide cation

²Σ

C_∞v

209

SiO

Silicon monoxide

¹Σ

C_∞v

210

SiS

silicon monosulfide

¹Σ

C_∞v

211

CSe

Carbon monoselenide

¹Σ

C_∞v

212

GeO

Germanium monoxide

¹Σ

C_∞v

213

SiSe

Silicon Monoselenide

214

SiSe⁺

Silicon Monoselenide cation

215

GeSe

Germanium monoselenide

216

Nitric oxide

²Π

C_∞v

217

NO^-

nitric oxide anion

³Σ

C_∞v

218

NO⁺

nitric oxide cation

¹Σ

C_∞v

219

Phosphorus monoxide

²Π

C_∞v

220

phosphorus sulfide

²Σ

C_∞v

221

NSe

Nitrogen monoselenide

²Π

C_∞v

222

AsS

Arsenic monosulfide

²Π

C_∞v

223

PSe

Phosphorus monoselenide

²Π

C_∞v

224

AsSe

Arsenic monoselenide

²Π

C_∞v

225

O₂

Oxygen diatomic

³Σ_g

D_∞h

226

O₂^-

oxygen diatomic anion

²Π

D_∞h

227

O₂^--

dioxygen dianion

228

Sulfur monoxide

³Σ

C_∞v

229

Sulfur monoxide

¹Σ

C_∞v

230

SO⁺

sulfur monoxide cation

²Π

C_∞v

231

S₂

Sulfur diatomic

³Σ_g

D_∞h

232

SeO

Selenium monoxide

³Σ

C_∞v

233

Se₂

Selenium diatomic

³Σ_g

D_∞h

234

LiOH

lithium hydroxide

¹Σ

C_∞v

235

KOH

Potassium hydroxide

¹Σ

C_∞v

236

BeOH

beryllium monohydroxide

²A^'

C_s

237

HBO

Boron hydride oxide

¹Σ

C_∞v

238

HBS

hydrogen boron sulfide

¹Σ

C_∞v

239

COH

Hydroxymethylidyne

240

HCO

Formyl radical

²A^'

C_s

241

HCO^-

formyl anion

¹A^'

C_s

242

HCO⁺

Formyl cation

¹Σ

C_∞v

243

HNO

Nitrosyl hydride

¹A^'

C_s

244

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

245

HO₂⁺

Hydroperoxy cation

³A^"

C_s

246

HSO⁺

Sulfur Monoxide, S-protonated

247

SOH

Sulfur Hydroxide

248

SOH⁺

Sulfur Monoxide, protonated

249

H₂CO

Formaldehyde

¹A₁

C_2v

250

H₂CO^-

formaldehyde anion

²A^'

C_s

251

H₂CO^-

formaldehyde anion

252

H₂CO⁺

formaldehyde cation

²B₂

C_2v

253

H₂CS

Thioformaldehyde

¹A₁

C_2v

254

H₂CS^-

thioformaldehyde anion

255

H₂CS^-

thioformaldehyde anion

256

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

257

H₂CSe

Selenoformaldehyde

258

H₂O₂

Hydrogen peroxide

¹A

C₂

259

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

260

H₂OO

water oxide

261

HOSH

hydrogen thioperoxide

262

H₂S₂

Disulfane

¹A

C₂

263

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

264

H₂Se₂

hydrogen diselenide

265

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

266

CH₃O^-

methoxy anion

¹A₁

C_3v

267

NH₂OH

hydroxylamine

¹A^'

C_s

268

NH₂OH⁺

Hydroxylamine cation

269

NH₂SH

Thiohydroxylamine

270

NH₂SH

Thiohydroxylamine

271

NH₃S

sulfidoazane

272

CH₃OH

Methyl alcohol

¹A^'

C_s

273

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

274

CH₃SH

Methanethiol

¹A^'

C_s

275

SiH₃OH

silanol

276

NH₂OH₂⁺

protonated hydroxylamine

277

NH₃OH⁺

N-protonated hydroxylamine

278

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

279

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

280

LiF

lithium fluoride

¹Σ

C_∞v

281

LiCl

lithium chloride

¹Σ

C_∞v

282

NaF⁺

sodium fluoride cation

²Σ

C_∞v

283

LiBr

Lithium Bromide

¹Σ

C_∞v

284

LiF⁺

lithium fluoride cation

²Π

C_∞v

285

CaBr

Calcium monobromide

286

Boron monofluoride

¹Σ

C_∞v

287

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

288

GaF

Gallium monofluoride

¹Σ

C_∞v

289

AlBr

Aluminum monobromide

290

GaCl

Gallium monochloride

¹Σ_G

C_∞v

291

GaBr

Gallium monobromide

292

Fluoromethylidyne

²Π

C_∞v

293

SiCl

Clorosilylidyne

²Π

C_∞v

294

CBr

Carbon monobromide

²Π

C_∞v

295

GeF

Germanium monofluoride

²Π

C_∞v

296

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

297

GeCl

Germanium monochloride

²Π

C_∞v

298

GeCl⁺

Germanium monochloride cation

299

SiBr

Silicon monobromide

²Π

C_∞v

300

SiBr⁺

Silicon monobromide cation

301

NCl

nitrogen monochloride

³Σ

C_∞v

302

AsCl

Arsenic monochloride

³Σ

C_∞v

303

PBr

Phosphorus monobromide

304

ClO

Monochlorine monoxide

²Π

C_∞v

305

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

306

Monosulfur monofluoride

²Π

C_∞v

307

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

308

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

309

BrO

Bromine monoxide

²Π

C_∞v

310

BrO⁺

Bromine monoxide cation

311

SBr

Sulfur monobromide radical

312

SBr⁺

Sulfur monobromide cation

313

SeCl

Selenium monochloride

²Π

C_∞v

314

SeBr

Selenium monobromide

315

BrCl

Bromine monochloride

¹Σ

C_∞v

316

F₂

Fluorine diatomic

¹Σ_g

D_∞h

317

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

318

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

319

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

320

ClF⁺

clorine monofluoride cation

²Π

C_∞v

321

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

322

BrF

Bromine monofluoride

¹Σ

C_∞v

323

Br₂

Bromine diatomic

¹Σ_g

D_∞h

324

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

325

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

326

HCF

Fluoromethylene

¹A^'

C_s

327

HCF

Fluoromethylene

³A^"

C_s

328

HSiF

fluorosilylene

329

HSiCl

Chlorosilylene

330

HSiBr

monobromosilylene

331

HOF

Hypofluorous acid

¹A^'

C_s

332

HOCl

hypochlorous acid

¹A^'

C_s

333

HOCl⁺

hypochlorous acid cation

334

F₂H⁺

Fluorine, protonated

¹A^'

C_s

335

ClFH⁺

Chlorine fluoride, F-protonated

336

FClH⁺

Chlorine fluoride, Cl-protonated

337

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

338

CH₂Br

bromomethyl radical

339

CH₂F

fluoromethyl radical

²A

C_s

340

CH₂F⁺

fluoromethyl cation

341

CH₂Cl⁺

chloromethyl cation

342

CH₂Cl

chloromethyl radical

²A^'

C_s

343

CH₂Cl

chloromethyl radical

²B₁

C_2v

344

NH₂Cl

chloramine

¹A^'

C_s

345

CH₃F⁺

methyl fluoride cation

346

CH₃F

Methyl fluoride

¹A₁

C_3v

347

CH₃Cl

Methyl chloride

¹A₁

C_3v

348

CH₃Cl⁺

Methyl chloride cation

349

SiH₃F

monofluorosilane

¹A₁

C_3v

350

SiH₃Cl

chlorosilane

¹A₁

C₁

351

CH₃Br

methyl bromide

¹A₁

C_3v

352

GeH₃F

monofluorogermane

353

GeH₃Cl

monochlorogermane

354

SiH₃Br

bromosilane

¹A₁

C_3v

355

NH₃Cl⁺

protonated monochloroammonia

356

CH₃ClH⁺

methyl chloride, protonated

357

NH₄Cl

Ammonium chloride

358

LiNe⁺

Lithium Neon cation

359

Ar₂

Argon diatomic

¹S_g

D_∞h

360

C₃

carbon trimer

¹Σ_g

D_∞h

361

C₃

carbon trimer

¹A₁

C_2v

362

SiC₂

Silicon dicarbide

363

C₃H₄

cyclopropene

¹A₁

C_2v

364

CH₂CCH₂

allene

¹A₁

D_2d

365

CH₃CCH

propyne

¹A^'

C_3v

366

C₃H₆

Cyclopropane

¹A₁^'

D_3h

367

CH₂CHCH₃

Propene

¹A^'

C_s

368

C₃H₇

n-Propyl radical

²A^"

C₁

369

C₃H₇⁺

cyclopropane, protonated

370

CH₃CHCH₃

Isopropyl radical

²A

C₂

371

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

372

C₃H₈

Propane

¹A₁

C_2v

373

Si₃H₈

trisilane

374

LiCN

lithium cyanide

¹Σ

C*V LiCN

375

KCN

Potassium cyanide

¹Σ

C_∞v

376

KCN

Potassium cyanide

¹Σ

C_∞v

377

KCN

Potassium cyanide

¹A^'

C_s

378

ZnCN

Zinc monocyanide

²Σ

C_∞v

379

ZnNC

Zinc isocyanide

²Σ

C_∞v

380

AlCN

Aluminum monocyanide

381

AlNC

Aluminum isocyanide

382

CNN

Diazocarbene

383

N₃

azide radical

²Π_g

D_∞h

384

N₃⁺

azide cation

³Σ

C_∞v

385

HN₃

hydrogen azide

¹A^'

C_s

386

HN₃⁺

Hydrazoic acid cation

387

HNCNH

diiminomethane

¹A

C₂

388

HNNNH⁺

1,2-Triazadienium

389

NH₂NN⁺

hydrazoic acid, protonated

390

CH₃CN

Acetonitrile

¹A₁

C_3v

391

CH₃CN^-

acetonitrile anion

²E

C_3v

392

CH₃CN^-

acetonitrile anion

²A^'

C_s

393

CHNCH₂

2H-Azirine

394

CHNHCH

1H-Azirine

395

H₂CCNH

Ethenimine

396

H₂CNCH

methyleneaminomethylene

397

HCCNH₂

Ethynamine

398

HCNCH₂⁺

2H-Azirine cation

399

NH₂CNH⁺

cyanamide, cn protonated

400

NH₃CN⁺

cyanamide, amine protonated

401

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

402

CH₃CH₂NH₂

Ethylamine

403

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

404

Li₂O

dilithium oxide

¹Σ_g

D_∞h

405

Na₂O

disodium monoxide

¹Σ_g

Linear

406

Na₂O

disodium monoxide

¹A₁

C_2v

407

Na₂S

Sodium sulfide

408

Na₂S

Sodium sulfide

409

LiO₂

Lithium dioxide

410

NaO₂

Sodium superoxide

411

NCO

isocyanato radical

²Π

C_∞v

412

N₂O

Nitrous oxide

¹Σ

C_∞v

413

CO₂

Carbon dioxide

¹Σ_g

D_∞h

414

OCS

Carbonyl sulfide

¹Σ

C_∞v

415

CS₂

Carbon disulfide

¹Σ_g

D_∞h

416

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

417

OCSe

Carbonyl selenide

¹Σ

C_∞v

418

SCSe

Carbon sulfide selenide

419

NO₂

Nitrogen dioxide

²A₁

C_2v

420

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

421

NSO

sulfinyl amidogen

422

SNO

Nitrogen oxide sulfide

423

O₃

Ozone

¹A₁

C_s

424

SO₂

Sulfur dioxide

¹A₁

C_2v

425

SSO

Disulfur monoxide

¹A^'

C_s

426

S₃

Sulfur trimer

¹A₁

C_2v

427

S₃

Sulfur trimer

428

SeO₂

Selenium dioxide

¹A₁

C_2v

429

HCCO

ketenyl radical

²Π

C_∞v

430

HCCO

ketenyl radical

²A^"

C_s

431

HCNO

fulminic acid

¹Σ

C_∞v

432

HNCS

Isothiocyanic acid

433

HSCN

thiocyanic acid

¹A^'

C_s

434

HOCO

Hydrocarboxyl radical

¹A^'

cis

435

HOCO

Hydrocarboxyl radical

¹A^'

trans

436

O₃H⁺

protonated ozone

¹A^'

C_s

437

O₃H⁺

protonated ozone

438

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

439

C₂H₂O

Oxirene

¹A₁

C_2v

440

CH₂CO

Ketene

¹A₁

C_2v

441

CH₂CS

Thioketene

442

Be(OH)₂

Beryllium hydroxide

443

Be(OH)₂

Beryllium hydroxide

444

H₂COO

Dioxymethyl radical

²A^'

C_s

445

H₂COO⁺

dioxymethyl cation

²A^'

C_s

446

HCOOH

Formic acid

¹A^'

C_s

447

HCOOH

Formic acid

448

BH₃CO

Borane carbonyl

¹A₁

C_3v

449

CH₂COH⁺

ketene, protonated

450

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

451

CHSNH₂

thioformamide

452

NHCHSH

Methanimidothioic acid

453

C₂H₄O

Ethylene oxide

¹A₁

C_2v

454

C₂H₄O⁺

ethylene oxide cation

455

CH₃CHO

Acetaldehyde

¹A^'

C_s

456

CH₃CHO⁺

acetaldehyde cation

457

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

458

C₂H₄S

Thiirane

¹A₁

C_2v

459

CH₂CHSH

Ethenethiol

460

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

461

NH₂CHOH⁺

Formamide, O-protonated

462

CH₃SSH

Hydrogen methyl disulfide

463

HSCH₂SH

Methanedithiol

464

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

465

NH₂CH₂OH

aminomethanol

466

CH₃CH₂OH

Ethanol

¹A^'

C_s

467

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

468

CH₃CH₂SH

ethanethiol

¹A^'

C_s

469

CH₃CH₂SH

ethanethiol

¹A

C₁

470

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

471

CH₃SCH₃⁺

dimethyl sulfide cation

472

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

473

CNF

iso cyanogen fluoride

¹Σ

C_∞v

474

BrCN

Cyanogen bromide

¹Σ

C_∞v

475

FBO

Boron monofluoride monoxide

476

BeBr₂

Beryllium bromide

477

CaBr₂

Calcium dibromide

478

BF₂

Boron difluoride radical

²A₁

C_2v

479

FNO

Nitrosyl fluoride

¹A^'

C_s

480

ClNO

Nitrosyl chloride

¹A^'

C_s

481

FNS

Thionitrosyl fluoride

¹A^'

C_s

482

FSN

Thiazyl fluoride

¹A^'

C_s

483

OPCl

Phosphorus oxychloride

484

CF₂

Difluoromethylene

¹A₁

D_∞h

485

CFCl

chlorofluoromethylene

¹A^'

C_s

486

SiF₂

Silicon difluoride

¹A₁

C_2v

487

GeCl₂

Germanium dichloride

¹A₁

C_2v

488

CBr₂

dibromomethylene

¹A₁

C_2v

489

CBr₂

dibromomethylene

³B₁

C_2v

490

FOO⁺

Fluorine dioxide cation

491

OClO

Chlorine dioxide

²B₁

D_∞h

492

OClO^-

Chlorine dioxide anion

¹A^'

C_s

493

ClSO

Sulfur chloride oxide

²A^"

C_s

494

BrOO

Bromine dioxide

495

OBrO

Bromine dioxide radical

²B₁

C_2v

496

PF₂

Phosphorus difluoride

497

PF₂⁺

Phosphorus difluoride cation

498

FClO

chlorosyl fluoride

¹A^'

C_s

499

ClOF

Chlorine hypofluorite

¹A^'

C_s

500

SF₂

sulfur difluoride

¹A₁

C_2v

501

SeF₂

Selenium difluoride

502

SeCl₂

Selenium Dichloride

503

SBr₂

Sulfur dibromide

504

SeBr₂

Selenium dibromide

505

Br₃^-

tribromide anion

506

SFCl

Sulfur chloride fluoride

507

HCCF

Fluoroacetylene

¹Σ

C_∞v

508

HCCBr

bromoacetylene

¹Σ

C_∞v

509

CHF₂

difluoromethyl radical

²A

C_s

510

CHF₂⁺

difluoromethyl cation

511

CHFCl

Chlorofluoromethyl radical

512

CHFCl⁺

Chlorofluoromethyl cation

513

CHCl₂⁺

dichloromethyl cation

514

CHBr₂

dibromomethyl radical

515

NHF₂

difluoramine

516

NHCl₂

dichloroamine

517

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

518

SiH₂F₂

difluorosilane

519

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

520

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

521

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

522

CH₂Br₂

dibromomethane

¹A₁

C_2v

523

CH₃MgBr

Methyl Magnesium Bromide

524

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

525

CH₂FOH

fluoromethanol

526

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

527

CHClCH₃

1-chloroethyl radical

²A

C₁

528

C₂H₅Br

Ethyl bromide

¹A^'

C_s

529

C₄

Carbon tetramer

³Σ_g

D_∞h

530

C₄

Carbon tetramer

531

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

532

C₄H₄

Tetrahedrane

533

C₄H₆

1-Methylcyclopropene

¹A

C₁

534

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

535

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

536

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

537

As₄

Arsenic tetramer

¹A₁

T_d

538

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

539

H₂CNCN

cyanamide, methylene

540

HNCCNH

Ethenediimine

541

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

542

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

543

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

544

C₂H₅CN

ethyl cyanide

¹A^'

C_s

545

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

546

H₂NCHCHNH₂

diaminoethylene

547

CH₇N₃

triaminomethane

548

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

549

N(SiH₃)₃

trisilylamine

550

(CH₃)₃NH⁺

protonated trimethyl amine

551

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

552

K₂O₂

dipotassium dioxide

553

C₃O

Tricarbon monoxide

¹Σ

C_∞v

554

ONNO

NO dimer

¹A_g

trans C2H

555

ONNO

NO dimer

¹A₁

cis C2V

556

S₂N₂

Disulfur dinitride

¹A_G

D_2h

557

CS₃^--

Carbonotrithioate

558

SO₃

Sulfur trioxide

¹A₁^'

D_3h

559

SO₃^--

Sulfate dianion

560

S₄

Sulfur tetramer

561

S₄

Sulfur tetramer

562

S₄

Sulfur tetramer

563

HNO₃

Nitric acid

¹A^'

C_s

564

C₃H₂O

Propadienal

565

C₃H₂O

Propadienal

566

C₂H₂O₂

Ethanedial

¹A_g

C_2h

567

C₂H₃NO

Nitrosoethylene

568

CH₃NCO

methylisocyante

569

HOCH₂CN

cyanomethanol

570

CH₃NO₂

Methane, nitro-

¹A^'

C_s

571

H₃AlO₃

Aluminum hydroxide

572

CH₂CHCHO

Acrolein

¹A^'

C_s

573

CH₂CHCHO

Acrolein

574

CH₂C(OH)NH₂

1-amino vinyl alchohol

575

CH₃C(OH)=NH

Ethaninidic acid

576

CH₃CSNH₂

Ethanethioamide

577

C₃H₅OH

Cyclopropanol

¹A

C₁

578

C₃H₆O

Acetone enol

¹A^'

C_s

579

CH₃CH₂CHO

Propanal

¹A^'

C_s

580

CH₃COCH₃

Acetone

¹A₁

C_2v

581

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

582

C₃H₇OH

1-Propanol

583

Li₂F₂

Lithium fluoride dimer

584

FNO₂

Nitryl fluoride

¹A₁

C_2v

585

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

586

CF₂O

Carbonic difluoride

¹A₁

C_2v

587

CF₂O⁺

Carbonic difluoride cation

588

BF₃⁺

boron trifluoride cation

589

BClF₂

Chlorodifluoroborane

590

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

591

BCl₃⁺

Boron Trichloride cation

592

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

593

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

594

CF₂Cl

difluorochloromethyl radical

595

CFCl₂

dichlorofluoromethyl radical

596

CBr₃

tribromomethyl radical

597

ClO₂F

Chloryl fluoride

¹A^'

C_s

598

SSCl₂

Thiothionyl chloride

599

NF₃

Nitrogen trifluoride

¹A₁

C_3v

600

NCl₃

nitrogen trichloride

¹A₁

C_3v

601

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

602

HClO₃

Chloric Acid

¹A^'

C_s

603

HClO₃

Chloric Acid

¹A

C₁

604

CHF₃

Methane, trifluoro-

¹A₁

C_3v

605

SiHF₃

trifluorosilane

606

CHCl₃

Chloroform

¹A₁

C_3v

607

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

608

CHFClBr

fluorochlorobromomethane

¹A

C₁

609

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

610

CHBr₂F

dibromofluoromethane

611

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

612

AsF₃H⁺

Arsenic trifluoride, protonated

613

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

614

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

615

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

616

CHBrCHBr

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

617

CHBrCHBr

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

618

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

619

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

620

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

621

CH₂BrCH₂Cl

1-bromo-2-chloroethane

622

CH₂BrCH₂Cl

1-bromo-2-chloroethane

623

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

624

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

625

CH₂CHCH₂F

Allyl Fluoride

626

CH₂CHCH₂F

Allyl Fluoride

627

CH₃CHCHF

trans-1-Fluoro-1-propene

628

CH₂FCH₂OH

2-fluoroethanol

629

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

630

CH₂FCH₂CH₃

1-Fluoropropane

631

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

632

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

633

B₅H₉

pentaborane9

634

C₅H₄

pentatetraene

635

C₅H₆

Propellane

¹A₁

D_3h

636

C₅H₈

Bicyclo[1.1.1]pentane

637

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

638

C₄H₅N

Pyrrole

¹A₁

C_2v

639

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

640

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

641

B₂O₃

diboron trioxide

642

B₂O₃

diboron trioxide

643

CHOOCHO

diformyl ether

644

C₃H₃NO

Isoxazole

¹A^'

C_s

645

C₃H₃NS

Thiazole

646

C₄H₄O

Furan

¹A₁

C₂

647

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

648

C₄H₄Se

selenophene

649

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

650

CH₂CHSCHCH₂

Divinyl sulfide

651

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

652

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

653

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

654

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

655

C₄H₁₀O

Methyl propyl ether

¹A

C₁

656

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

657

C₄H₉SH

1-Butanethiol

658

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

659

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

660

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

661

GeF₄

Germanium tetrafluoride

¹A₁

T_d

662

CCl₄

Carbon tetrachloride

¹A₁

T_d

663

CBrCl₂F

bromodichlorofluoromethane

664

CBr₂ClF

dibromochlorofluoromethane

665

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

666

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

667

CBr₄

Carbon tetrabromide

¹A₁

T_d

668

SiBr₄

Silicon tetrabromide

¹A₁

T_d

669

GeBr₄

Germanium tetrabromide

670

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

671

SeF₄

Selenium tetrafluoride

672

SCl₄

Sulfur tetrachloride

673

CH₂ClCCCl

1,3-dichloropropyne

674

CHCl₂CCH

3,3-dichloropropyne

675

CHCl₂CHO

dichloroacetaldehyde

676

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

677

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

678

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

679

CH₂FCH₂CH₂F

1,3-difluoropropane

680

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

681

C₂H₂N₂O

Furazan

682

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

683

C₆H₆

Prismane

684

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

685

C₆H₆

Benzene

¹A_1g

D_6h

686

C₆H₆

Benzvalene

¹A₁

C_2v

687

C₆H₆

Dewar Benzene

688

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

689

N₃P₃

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

690

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

691

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

692

C₃H₂O₃

vinylene carbonate

693

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

694

C₅H₆O

2H-Pyran

695

C₅H₆O

Pentadienal

696

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

697

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

698

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

699

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

700

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

701

C₄F₂

difluorobutadiyne

702

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

703

C₂ClF₃

Ethene, chlorotrifluoro-

704

C₂Br₄

tetrabromoethene

705

SiF₅^-

silicon pentafluoride anion

706

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

707

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

708

CHCl₂CHCl₂

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

709

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

710

C₄H₈O₂

Butanoic acid

¹A

C₁

711

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

712

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

713

CH(CN)₃

tricyanomethane

714

HN=C=C(CN)₂

Dicyanoketenimine

715

C₅H₄O₂

furfural

¹A^'

OCCO cis

716

C₅H₄O₂

furfural

¹A^'

OCCO trans

717

C₇H₁₀

Norbornene

718

C₆H₁₂O

Oxepane

719

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

720

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

721

C₈H₈

cubane

¹A_1G

O_h

722

S₄N₄

Tetrasulfur tetranitride

723

C₆H₅CHO

benzaldehyde

¹A^'

C_s

724

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

725

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

726

C₆H₄Cl₂

1,4-dichlorobenzene

727

C₆H₅NO

nitrosobenzene

¹A^'

C_s

728

C₃F₆

hexafluoropropene

729

C₈H₁₈O

1-Octanol

730

C₁₀H₁₀

bullvalene

731

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

732

S₂F₁₀

disulphur decafluoride

733

C₁₃H₁₀

Fluorene

734

C₁₄H₁₄

Bibenzyl

¹A

C₂

735

C₆H₅COC₆H₅

benzophenone

¹A

C₂

736

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	HI⁺	Hydrogen iodide cation	hi+
159	H₂F⁺	dihydrogen fluoride cation	h2f+
160	H₂I⁺	Iodonium	h2i+
161	Ne	Neon atom	ne
162	Ne^-	Neon atom anion	ne-
163	Ne⁺	Neon atom cation	ne+
164	Ar	Argon atom	ar
165	Ar^-	Argon atom anion	ar-
166	Ar⁺	Argon atom cation	ar+
167	Fe	Iron atom	fe
168	Xe	Xenon atom	xe
169	NeH	neon hydrogen	neh
170	NeH⁺	neon hydrogen cation	neh+
171	XeH⁺	Xenon, protonated	xeh+
172	H₂Ar	H2 Ar dimer	h2ar
173	Co	Cobalt atom	cobalt
174	Ni	Nickel atom	ni
175	Li₂	Lithium diatomic	li2
176	Li₂^-	lithium diatomic anion	li2-
177	Li₂⁺	lithium diatomic cation	li2+
178	NaLi^-	lithium sodium anion	lina-
179	NaLi⁺	lithium sodium cation	lina+
180	LiK	Lithium Potassium	lik
181	NaK	Sodium Potassium	nak
182	NaK⁺	Sodium Potassium diatomic cation	nak+
183	K₂	Potassium diatomic	k2
184	Cu₂	Copper diatomic	cu2
185	LiBe	Lithium Beryllium	libe
186	LiMg	Lithium magnesium	limg
187	NaBe	Sodium Beryllium	nabe
188	NaMg	Sodium Magnesium	namg
189	Be₂	Beryllium diatomic	be2
190	Be₂^-	Beryllium diatomic anion	be2-
191	Be₂⁺	Beryllium diatomic cation	be2+
192	BeMg	Beryllium Magnesium	bemg
193	Mg₂	Magnesium diatomic	mg2
194	Mg₂^-	magnesium diatomic anion	mg2-
195	Mg₂⁺	magnesium diatomic cation	mg2+
196	Ca₂	Calcium diatomic	ca2
197	LiB	Lithium boride	lib
198	BeB	Beryllium monoboride	beb
199	B₂	Boron diatomic	b2
200	B₂^-	Boron diatomic anion	b2-
201	B₂⁺	Boron diatomic cation	b2+
202	BAl	Boron Aluminum	bal
203	Al₂	Aluminum diatomic	al2
204	Al₂^-	aluminum diatomic anion	al2-
205	Al₂⁺	aluminum diatomic cation	al2+
206	BGa	Boron Gallium	bga
207	AlGa	Aluminum Gallium	alga
208	Ga₂	Gallium diatomic	ga2
209	LiBH₄	Lithium borohydride	libh4
210	Al₂H₆	dialane	al2h6
211	Ga₂H₆	digallane	ga2h6
212	LiC	Lithium Carbide	lic
213	BeC	Beryllium Carbide	bec
214	BC	boron monocarbide	bc
215	BC^-	boron monocarbide anion	bc-
216	BC⁺	boron monocarbide cation	bc+
217	AlC	Aluminum carbide	alc
218	C₂	Carbon diatomic	c2
219	C₂^-	carbon diatomic anion	c2-
220	C₂⁺	carbon diatomic cation	c2+
221	SiC	silicon monocarbide	sic
222	SiC^-	silicon monocarbide anion	sic-
223	SiC⁺	silicon monocarbide cation	sic+
224	Si₂	Silicon diatomic	si2
225	Si₂^-	silcon diatomic anion	si2-
226	Si₂⁺	silcon diatomic cation	si2+
227	Ge₂	Germanium diatomic	ge2
228	C₂H⁺	Ethynyl cation	c2h+
229	ZnCH₂	Zinc methylene	znch2
230	CCH₂	vinylidene	vinylidene
231	CuCH₃	monomethyl copper	cuch3
232	ZnCH₃	Zinc monomethyl	znch3
233	CH₂BH	methyleneborane	ch2bh
234	C₂H₃^-	vinyl anion	c2h3-
235	C₂H₄^-	Ethylene anion	c2h4-
236	CH₃CH	methylmethylene	ch3ch
237	CH₂SiH₂	silaethylene	ch2sih2
238	CH₃BH₂	methylborane	ch3bh2
239	C₂H₅^-	Ethyl anion	c2h5-
240	C₂H₅⁺	Ethyl cation	c2h5+
241	C₂H₆⁺	ethane cation	c2h6+
242	CH₃SiH₃	methyl silane	ch3sih3
243	GeH₃CH₃	methyl germane	geh3ch3
244	C₂H₇⁺	Ethane, protonated	c2h7+
245	LiN⁺	Lithium Nitride cation	lin+
246	BeN	Beryllium mononitride	ben
247	BeN^-	Beryllium mononitride anion	ben-
248	BeN⁺	Beryllium mononitride cation	ben+
249	BN^-	boron nitride anion	bn-
250	AlN^-	aluminum mononitride anion	aln-
251	AlN⁺	aluminum mononitride cation	aln+
252	BP	Boron monophosphide	bp
253	AlP	Aluminum monophosphide	alp
254	GaN	Gallium mononitride	gan
255	GaP	Gallium monophosphide	gap
256	BN	boron nitride	bn
257	BN⁺	boron nitride cation	bn+
258	AlN	Aluminum nitride	aln
259	CN^-	cyanide anion	cn-
260	CN⁺	Cyano cation	cn+
261	CP	Carbon monophosphide	cp
262	CP^-	carbon monophosphide anion	cp-
263	CP⁺	carbon monophosphide cation	cp+
264	SiN	Silicon nitride	sin
265	SiN^-	silicon mononitride anion	sin-
266	SiN⁺	silicon mononitride cation	sin+
267	SiP^-	Silicon monophosphide anion	sip-
268	SiP⁺	Silicon monophosphide cation	sip+
269	TiN	Titanium mononitride	tin
270	N₂⁺	diatomic nitrogen cation	n2+
271	PN^-	phosphorus nitride anion	pn-
272	PN⁺	phosphorus nitride cation	pn+
273	P₂	Phosphorus diatomic	p2
274	P₂^-	phosphorus diatomic anion	p2-
275	P₂⁺	phosphorus diatomic cation	p2+
276	AsN	Arsenic mononitride	asn
277	AsP	Arsenic monophosphide	asp
278	SbN	Antimony nitride	sbn
279	As₂	Arsenic diatomic	as2
280	HNB	hydrogen nitrogen boron	hnb
281	HNC	hydrogen isocyanide	hnc
282	HCN^-	Hydrogen cyanide anion	hcn-
283	HCP	Phosphaethyne	hcp
284	NNH	Dinitrogen monohydride	nnh
285	HPO	Hydrogen phosphorus oxide	hpo
286	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
287	CNH₂	Aminomethylidyne radical	cnh2
288	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
289	H₂CN	Dihydrogen cyanide radical	h2cn
290	H₂CN⁺	hydrocyanonium cation	h2cn+
291	HCNH	methyleneazane	hcnh
292	HCNH⁺	N-protonated HCN	hcnh+
293	N₂H₂	(E)-diazene	n2h2
294	N₂H₂	(Z)-Diazene	n2h2z
295	CH₂PH	Phosphaethene	ch3p
296	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
297	N₂H₄⁺	hydrazine cation	n2h4+
298	P₂H₄	Diphosphine	p2h4
299	CH₃NH₂⁺	methyl amine cation	ch3nh2+
300	CH₃PH₂	Methyl phosphine	ch3ph2
301	CH₃NH₃⁺	protonated methylamine	ch3nh3+
302	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
303	NH₃NH₃	Ammonia Dimer	nh3nh3
304	LiO	lithium oxide	lio
305	LiO^-	lithium oxide anion	lio-
306	LiO⁺	lithium oxide cation	lio+
307	LiS	Lithium monosulfide	lis
308	LiS⁺	Lithium sulfide cation	lis+
309	NaO	sodium monoxide	nao
310	NaO^-	sodium oxide anion	nao-
311	NaO⁺	sodium oxide cation	nao+
312	KO	Potassium monoxide	ko
313	KO⁺	Potassium monoxide cation	ko+
314	NaS	Sodium sulfide	nas
315	CuO	Copper Monoxide	cuo
316	BeO	beryllium oxide	beo
317	BeO^-	Beryllium monoxide anion	beo-
318	BeO⁺	Beryllium monoxide cation	beo+
319	BeS	beryllium sulfide	bes
320	MgO	magnesium oxide	mgo
321	MgO^-	magnesium oxide anion	mgo-
322	MgO⁺	magnesium oxide cation	mgo+
323	MgS	magnesium sulfide	mgs
324	MgS^-	magnesium sulfide anion	mgs-
325	MgS⁺	magnesium sulfide cation	mgs+
326	ZnO	zinc monoxide	zno
327	ZnS	Zinc sulfide	zns
328	BeS^-	Beryllium monosulfide anion	bes-
329	BeS⁺	Beryllium monosulfide cation	bes+
330	BO^-	boron monoxide anion	bo-
331	AlO	Aluminum monoxide	alo
332	AlO^-	Aluminum monoxide anion	alo-
333	AlO⁺	aluminum monoxide cation	alo+
334	BS	boron sulfide	bs
335	BS^-	boron monosulfide anion	bs-
336	BS⁺	boron monosulfide cation	bs+
337	AlS	Aluminum sulfide	als
338	AlS^-	aluminum monosulfide anion	als-
339	AlS⁺	aluminum monosulfide cation	als+
340	ScO	Scandium monoxide	sco
341	BO⁺	boron monoxide cation	bo+
342	CS	carbon monosulfide	cs
343	CS^-	carbon monosulfide anion	cs-
344	CS⁺	carbon monosulfide cation	cs+
345	SiO^-	silicon monoxide anion	sio-
346	SiO⁺	silicon monoxide cation	sio+
347	SiS^-	silicon monosulfide anion	sis-
348	SiS⁺	silicon monosulfide cation	sis+
349	TiO	Titanium monoxide	tio
350	CSe^-	Carbon monoselenide anion	cse-
351	CSe⁺	Carbon monoselenide cation	cse+
352	GeO⁺	Germanium monoxide cation	geo+
353	GeS	Germanium monosulfide	ges
354	NS	Mononitrogen monosulfide	ns
355	NS^-	nitrogen sulfide anion	ns-
356	NS⁺	nitrogen sulfide cation	ns+
357	PO^-	phosphorus monoxide anion	po-
358	PO⁺	phosphorus monoxide cation	po+
359	PS^-	phosphorus monosulfide anion	ps-
360	PS⁺	phosphorus monosulfide cation	ps+
361	VO	Vanadium monoxide	vo
362	AsO	Arsenic monoxide	aso
363	O₂⁺	diatomic oxygen cation	o2+
364	SO^-	sulfur monoxide anion	so-
365	S₂^-	sulfur diatomic anion	s2-
366	S₂⁺	sulfur diatomic cation	s2+
367	SeO^-	selenium monoxide anion	seo-
368	SeO⁺	selenium monoxide cation	seo+
369	SeS	Selenium monosulfide	ses
370	SeS^-	selenium monosulfide anion	ses-
371	SeS⁺	selenium monosulfide cation	ses+
372	TeO	Tellurium monoxide	teo
373	Se₂^-	selenium diatomic anion	se2-
374	Se₂⁺	selenium diatomic cation	se2+
375	Te₂	Tellurium diatomic	te2
376	NaOH	sodium hydroxide	naoh
377	MgOH	magnesium hydroxide	mgoh
378	CaOH	Calcium monohydroxide	caoh
379	COH⁺	Carbon Monoxide, protonated	coh+
380	HCS	Thioformyl radical	hcs
381	HCS^-	Thioformyl anion	hcs-
382	HCS⁺	Thioformyl cation	hcs+
383	HNO^-	Nitrosyl hydride anion	hno-
384	NOH	Hydroxyimidogen	noh
385	NOH⁺	O-protonated nitric oxide	noh+
386	HNS	Sulfur imide	hns
387	HNS^-	Sulfur imide anion	hns-
388	HO₂	Hydroperoxy radical	ho2
389	HO₂^-	Hydroperoxy anion	ho2-
390	HS₂	Thiosulfeno radical	hs2
391	HOCH	hydroxycarbene	hoch
392	H₂NO	nitroxide	h2no
393	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
394	CH₂OH	Hydroxymethyl radical	ch2oh
395	CH₃O	Methoxy radical	ch3o
396	CH₃O⁺	Methoxy cation	ch3o+
397	CH₃S	thiomethoxy	ch3s
398	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
399	NH₃O	Ammonia Oxide	nh3o
400	H₂POH	Phosphinous acid	h2poh
401	H₃PO	Phosphine oxide	h3po
402	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
403	CH₃OH^-	Methyl alcohol anion	ch3oh-
404	CH₃SH⁺	Methanethiol cation	ch3sh+
405	CH₃SeH	Methane selenol	ch3seh
406	H₂OH₂O	water dimer	h2oh2o
407	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
408	H₂ONH₃	Water Ammonia Dimer	h2onh3
409	LiCl^-	lithium chloride anion	licl-
410	LiCl⁺	lithium chloride cation	licl+
411	NaF	sodium fluoride	naf
412	NaF^-	sodium fluoride anion	naf-
413	KF	Potassium Fluoride	kf
414	NaCl	Sodium Chloride	nacl
415	NaCl^-	sodium chloride anion	nacl-
416	NaCl⁺	sodium chloride cation	nacl+
417	KCl	Potassium Chloride	kcl
418	CuF	Copper monofluoride	cuf
419	LiBr^-	lithium bromide anion	libr-
420	LiBr⁺	lithium bromide cation	libr+
421	CuCl	Copper monochloride	cucl
422	NaBr	Sodium Bromide	nabr
423	NaBr^-	sodium bromide anion	nabr-
424	NaBr⁺	sodium bromide cation	nabr+
425	KBr	Potassium Bromide	kbr
426	LiI	Lithium Iodide	lii
427	NaI	Sodium Iodide	nai
428	KI	Potassium Iodide	ki
429	LiF^-	lithium fluoride anion	lif-
430	BeF	Beryllium monofluoride	bef
431	BeF^-	Beryllium monofluoride anion	bef-
432	BeF⁺	Beryllium monofluoride cation	bef+
433	BeCl	beryllium monochloride	becl
434	MgF	Magnesium monofluoride	mgf
435	MgF^-	magnesium fluoride anion	mgf-
436	MgF⁺	magnesium fluoride cation	mgf+
437	CaF	Calcium monofluoride	caf
438	MgCl	magnesium monochloride	mgcl
439	MgCl^-	magnesium monochloride anion	mgcl-
440	MgCl⁺	magnesium monochloride cation	mgcl+
441	CaCl	calcium monochloride	cacl
442	TiCl	Titanium Monochloride	ticl
443	ZnF	Zinc monofluoride	znf
444	ZnF^-	Zinc monofluoride anion	znf-
445	ZnF⁺	Zinc monofluoride cation	znf+
446	ZnCl	Zinc monochloride	zncl
447	BeCl^-	beryllium monochloride anion	becl-
448	BeCl⁺	beryllium monochloride cation	becl+
449	BF^-	Boron monofluoride anion	bf-
450	BF⁺	Boron monofluoride cation	bf+
451	AlF^-	Aluminum monofluoride anion	alf-
452	AlF⁺	Aluminum monofluoride cation	alf+
453	BCl	boron monochloride	bcl
454	BCl^-	boron monochloride anion	bcl-
455	BCl⁺	boron monochloride cation	bcl+
456	AlCl	Aluminum monochloride	alcl
457	AlCl^-	aluminum monochloride anion	alcl-
458	AlCl⁺	aluminum monochloride cation	alcl+
459	ScF	Scandium monofluoride	scf
460	BBr	Boron monobromide	bbr
461	GaF⁺	Gallium monofluoride cation	gaf+
462	GaCl⁺	Gallium monochloride cation	gacl+
463	AlI	Aluminum monoiodide	ali
464	CF^-	carbon monofluoride anion	cf-
465	CF⁺	carbon monofluoride cation	cf+
466	CCl	carbon monochloride	ccl
467	CCl^-	carbon monochloride anion	ccl-
468	CCl⁺	carbon monochloride cation	ccl+
469	SiF	silicon monofluoride	sif
470	SiF^-	silicon monofluoride anion	sif-
471	SiF⁺	silicon monofluoride cation	sif+
472	SiCl^-	silicon monochloride anion	sicl-
473	SiCl⁺	silicon monochloride cation	sicl+
474	NF	nitrogen fluoride	nf
475	NF^-	nitrogen monofluorine anion	nf-
476	NF⁺	nitrogen monofluoirde cation	nf+
477	NCl^-	nitrogen monochloride anion	ncl-
478	NCl⁺	nitrogen monochloride cation	ncl+
479	PF	phosphorus monofluoride	pf
480	PF^-	phosphorus monofluoride anion	pf-
481	PF⁺	phosphorus monofluoride cation	pf+
482	PCl	phosphorus chloride	pcl
483	PCl^-	phosphorus monochloride anion	pcl-
484	PCl⁺	phosphorus monochloride cation	pcl+
485	AsF	Arsenic monofluoride	asf
486	NBr	nitrogen monobromide	nbr
487	SbF	Antimony monofluoride	sbf
488	SbCl	Antimony monochloride	sbcl
489	FO	Oxygen monofluoride	fo
490	FO^-	flourine oxide anion	fo-
491	FO⁺	fluorine monoxide cation	fo+
492	ClO^-	chlorine monoxide anion	clo-
493	SF^-	sulfur monofluoride anion	sf-
494	SCl	sulfur monochloride	scl
495	SCl^-	sulfur monochloride anion	scl-
496	BrO^-	Bromine monoxide anion	bro-
497	SeF	Selenium monofluoride	sef
498	IO	Iodine monoxide	io
499	ClF^-	clorine monofluoride anion	clf-
500	Cl₂	Chlorine diatomic	cl2

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

HI⁺

Hydrogen iodide cation

hi+

159

H₂F⁺

dihydrogen fluoride cation

h2f+

160

H₂I⁺

Iodonium

h2i+

161

Neon atom

162

Ne^-

Neon atom anion

ne-

163

Ne⁺

Neon atom cation

ne+

164

Argon atom

165

Ar^-

Argon atom anion

ar-

166

Ar⁺

Argon atom cation

ar+

167

Iron atom

168

Xenon atom

169

NeH

neon hydrogen

neh

170

NeH⁺

neon hydrogen cation

neh+

171

XeH⁺

Xenon, protonated

xeh+

172

H₂Ar

H2 Ar dimer

h2ar

173

Cobalt atom

cobalt

174

Nickel atom

175

Li₂

Lithium diatomic

li2

176

Li₂^-

lithium diatomic anion

li2-

177

Li₂⁺

lithium diatomic cation

li2+

178

NaLi^-

lithium sodium anion

lina-

179

NaLi⁺

lithium sodium cation

lina+

180

LiK

Lithium Potassium

lik

181

NaK

Sodium Potassium

nak

182

NaK⁺

Sodium Potassium diatomic cation

nak+

183

K₂

Potassium diatomic

184

Cu₂

Copper diatomic

cu2

185

LiBe

Lithium Beryllium

libe

186

LiMg

Lithium magnesium

limg

187

NaBe

Sodium Beryllium

nabe

188

NaMg

Sodium Magnesium

namg

189

Be₂

Beryllium diatomic

be2

190

Be₂^-

Beryllium diatomic anion

be2-

191

Be₂⁺

Beryllium diatomic cation

be2+

192

BeMg

Beryllium Magnesium

bemg

193

Mg₂

Magnesium diatomic

mg2

194

Mg₂^-

magnesium diatomic anion

mg2-

195

Mg₂⁺

magnesium diatomic cation

mg2+

196

Ca₂

Calcium diatomic

ca2

197

LiB

Lithium boride

lib

198

BeB

Beryllium monoboride

beb

199

B₂

Boron diatomic

200

B₂^-

Boron diatomic anion

b2-

201

B₂⁺

Boron diatomic cation

b2+

202

BAl

Boron Aluminum

bal

203

Al₂

Aluminum diatomic

al2

204

Al₂^-

aluminum diatomic anion

al2-

205

Al₂⁺

aluminum diatomic cation

al2+

206

BGa

Boron Gallium

bga

207

AlGa

Aluminum Gallium

alga

208

Ga₂

Gallium diatomic

ga2

209

LiBH₄

Lithium borohydride

libh4

210

Al₂H₆

dialane

al2h6

211

Ga₂H₆

digallane

ga2h6

212

LiC

Lithium Carbide

lic

213

BeC

Beryllium Carbide

bec

214

boron monocarbide

215

BC^-

boron monocarbide anion

bc-

216

BC⁺

boron monocarbide cation

bc+

217

AlC

Aluminum carbide

alc

218

C₂

Carbon diatomic

219

C₂^-

carbon diatomic anion

c2-

220

C₂⁺

carbon diatomic cation

c2+

221

SiC

silicon monocarbide

sic

222

SiC^-

silicon monocarbide anion

sic-

223

SiC⁺

silicon monocarbide cation

sic+

224

Si₂

Silicon diatomic

si2

225

Si₂^-

silcon diatomic anion

si2-

226

Si₂⁺

silcon diatomic cation

si2+

227

Ge₂

Germanium diatomic

ge2

228

C₂H⁺

Ethynyl cation

c2h+

229

ZnCH₂

Zinc methylene

znch2

230

CCH₂

vinylidene

231

CuCH₃

monomethyl copper

cuch3

232

ZnCH₃

Zinc monomethyl

znch3

233

CH₂BH

methyleneborane

ch2bh

234

C₂H₃^-

vinyl anion

c2h3-

235

C₂H₄^-

Ethylene anion

c2h4-

236

CH₃CH

methylmethylene

ch3ch

237

CH₂SiH₂

silaethylene

ch2sih2

238

CH₃BH₂

methylborane

ch3bh2

239

C₂H₅^-

Ethyl anion

c2h5-

240

C₂H₅⁺

Ethyl cation

c2h5+

241

C₂H₆⁺

ethane cation

c2h6+

242

CH₃SiH₃

methyl silane

ch3sih3

243

GeH₃CH₃

methyl germane

geh3ch3

244

C₂H₇⁺

Ethane, protonated

c2h7+

245

LiN⁺

Lithium Nitride cation

lin+

246

BeN

Beryllium mononitride

ben

247

BeN^-

Beryllium mononitride anion

ben-

248

BeN⁺

Beryllium mononitride cation

ben+

249

BN^-

boron nitride anion

bn-

250

AlN^-

aluminum mononitride anion

aln-

251

AlN⁺

aluminum mononitride cation

aln+

252

Boron monophosphide

253

AlP

Aluminum monophosphide

alp

254

GaN

Gallium mononitride

gan

255

GaP

Gallium monophosphide

gap

256

boron nitride

257

BN⁺

boron nitride cation

bn+

258

AlN

Aluminum nitride

aln

259

CN^-

cyanide anion

cn-

260

CN⁺

Cyano cation

cn+

261

Carbon monophosphide

262

CP^-

carbon monophosphide anion

cp-

263

CP⁺

carbon monophosphide cation

cp+

264

SiN

Silicon nitride

sin

265

SiN^-

silicon mononitride anion

sin-

266

SiN⁺

silicon mononitride cation

sin+

267

SiP^-

Silicon monophosphide anion

sip-

268

SiP⁺

Silicon monophosphide cation

sip+

269

TiN

Titanium mononitride

tin

270

N₂⁺

diatomic nitrogen cation

n2+

271

PN^-

phosphorus nitride anion

pn-

272

PN⁺

phosphorus nitride cation

pn+

273

P₂

Phosphorus diatomic

274

P₂^-

phosphorus diatomic anion

p2-

275

P₂⁺

phosphorus diatomic cation

p2+

276

AsN

Arsenic mononitride

asn

277

AsP

Arsenic monophosphide

asp

278

SbN

Antimony nitride

sbn

279

As₂

Arsenic diatomic

as2

280

HNB

hydrogen nitrogen boron

hnb

281

HNC

hydrogen isocyanide

hnc

282

HCN^-

Hydrogen cyanide anion

hcn-

283

HCP

Phosphaethyne

hcp

284

NNH

Dinitrogen monohydride

nnh

285

HPO

Hydrogen phosphorus oxide

hpo

286

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

287

CNH₂

Aminomethylidyne radical

cnh2

288

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

289

H₂CN

Dihydrogen cyanide radical

h2cn

290

H₂CN⁺

hydrocyanonium cation

h2cn+

291

HCNH

methyleneazane

hcnh

292

HCNH⁺

N-protonated HCN

hcnh+

293

N₂H₂

(E)-diazene

n2h2

294

N₂H₂

(Z)-Diazene

n2h2z

295

CH₂PH

Phosphaethene

ch3p

296

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

297

N₂H₄⁺

hydrazine cation

n2h4+

298

P₂H₄

Diphosphine

p2h4

299

CH₃NH₂⁺

methyl amine cation

ch3nh2+

300

CH₃PH₂

Methyl phosphine

ch3ph2

301

CH₃NH₃⁺

protonated methylamine

ch3nh3+

302

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

303

NH₃NH₃

Ammonia Dimer

nh3nh3

304

LiO

lithium oxide

lio

305

LiO^-

lithium oxide anion

lio-

306

LiO⁺

lithium oxide cation

lio+

307

LiS

Lithium monosulfide

lis

308

LiS⁺

Lithium sulfide cation

lis+

309

NaO

sodium monoxide

nao

310

NaO^-

sodium oxide anion

nao-

311

NaO⁺

sodium oxide cation

nao+

312

Potassium monoxide

313

KO⁺

Potassium monoxide cation

ko+

314

NaS

Sodium sulfide

nas

315

CuO

Copper Monoxide

cuo

316

BeO

beryllium oxide

beo

317

BeO^-

Beryllium monoxide anion

beo-

318

BeO⁺

Beryllium monoxide cation

beo+

319

BeS

beryllium sulfide

bes

320

MgO

magnesium oxide

mgo

321

MgO^-

magnesium oxide anion

mgo-

322

MgO⁺

magnesium oxide cation

mgo+

323

MgS

magnesium sulfide

mgs

324

MgS^-

magnesium sulfide anion

mgs-

325

MgS⁺

magnesium sulfide cation

mgs+

326

ZnO

zinc monoxide

zno

327

ZnS

Zinc sulfide

zns

328

BeS^-

Beryllium monosulfide anion

bes-

329

BeS⁺

Beryllium monosulfide cation

bes+

330

BO^-

boron monoxide anion

bo-

331

AlO

Aluminum monoxide

alo

332

AlO^-

Aluminum monoxide anion

alo-

333

AlO⁺

aluminum monoxide cation

alo+

334

boron sulfide

335

BS^-

boron monosulfide anion

bs-

336

BS⁺

boron monosulfide cation

bs+

337

AlS

Aluminum sulfide

als

338

AlS^-

aluminum monosulfide anion

als-

339

AlS⁺

aluminum monosulfide cation

als+

340

ScO

Scandium monoxide

sco

341

BO⁺

boron monoxide cation

bo+

342

carbon monosulfide

343

CS^-

carbon monosulfide anion

cs-

344

CS⁺

carbon monosulfide cation

cs+

345

SiO^-

silicon monoxide anion

sio-

346

SiO⁺

silicon monoxide cation

sio+

347

SiS^-

silicon monosulfide anion

sis-

348

SiS⁺

silicon monosulfide cation

sis+

349

TiO

Titanium monoxide

tio

350

CSe^-

Carbon monoselenide anion

cse-

351

CSe⁺

Carbon monoselenide cation

cse+

352

GeO⁺

Germanium monoxide cation

geo+

353

GeS

Germanium monosulfide

ges

354

Mononitrogen monosulfide

355

NS^-

nitrogen sulfide anion

ns-

356

NS⁺

nitrogen sulfide cation

ns+

357

PO^-

phosphorus monoxide anion

po-

358

PO⁺

phosphorus monoxide cation

po+

359

PS^-

phosphorus monosulfide anion

ps-

360

PS⁺

phosphorus monosulfide cation

ps+

361

Vanadium monoxide

362

AsO

Arsenic monoxide

aso

363

O₂⁺

diatomic oxygen cation

o2+

364

SO^-

sulfur monoxide anion

so-

365

S₂^-

sulfur diatomic anion

s2-

366

S₂⁺

sulfur diatomic cation

s2+

367

SeO^-

selenium monoxide anion

seo-

368

SeO⁺

selenium monoxide cation

seo+

369

SeS

Selenium monosulfide

ses

370

SeS^-

selenium monosulfide anion

ses-

371

SeS⁺

selenium monosulfide cation

ses+

372

TeO

Tellurium monoxide

teo

373

Se₂^-

selenium diatomic anion

se2-

374

Se₂⁺

selenium diatomic cation

se2+

375

Te₂

Tellurium diatomic

te2

376

NaOH

sodium hydroxide

naoh

377

MgOH

magnesium hydroxide

mgoh

378

CaOH

Calcium monohydroxide

caoh

379

COH⁺

Carbon Monoxide, protonated

coh+

380

HCS

Thioformyl radical

hcs

381

HCS^-

Thioformyl anion

hcs-

382

HCS⁺

Thioformyl cation

hcs+

383

HNO^-

Nitrosyl hydride anion

hno-

384

NOH

Hydroxyimidogen

noh

385

NOH⁺

O-protonated nitric oxide

noh+

386

HNS

Sulfur imide

hns

387

HNS^-

Sulfur imide anion

hns-

388

HO₂

Hydroperoxy radical

ho2

389

HO₂^-

Hydroperoxy anion

ho2-

390

HS₂

Thiosulfeno radical

hs2

391

HOCH

hydroxycarbene

hoch

392

H₂NO

nitroxide

h2no

393

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

394

CH₂OH

Hydroxymethyl radical

ch2oh

395

CH₃O

Methoxy radical

ch3o

396

CH₃O⁺

Methoxy cation

ch3o+

397

CH₃S

thiomethoxy

ch3s

398

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

399

NH₃O

Ammonia Oxide

nh3o

400

H₂POH

Phosphinous acid

h2poh

401

H₃PO

Phosphine oxide

h3po

402

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

403

CH₃OH^-

Methyl alcohol anion

ch3oh-

404

CH₃SH⁺

Methanethiol cation

ch3sh+

405

CH₃SeH

Methane selenol

ch3seh

406

H₂OH₂O

water dimer

h2oh2o

407

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

408

H₂ONH₃

Water Ammonia Dimer

h2onh3

409

LiCl^-

lithium chloride anion

licl-

410

LiCl⁺

lithium chloride cation

licl+

411

NaF

sodium fluoride

naf

412

NaF^-

sodium fluoride anion

naf-

413

Potassium Fluoride

414

NaCl

Sodium Chloride

nacl

415

NaCl^-

sodium chloride anion

nacl-

416

NaCl⁺

sodium chloride cation

nacl+

417

KCl

Potassium Chloride

kcl

418

CuF

Copper monofluoride

cuf

419

LiBr^-

lithium bromide anion

libr-

420

LiBr⁺

lithium bromide cation

libr+

421

CuCl

Copper monochloride

cucl

422

NaBr

Sodium Bromide

nabr

423

NaBr^-

sodium bromide anion

nabr-

424

NaBr⁺

sodium bromide cation

nabr+

425

KBr

Potassium Bromide

kbr

426

LiI

Lithium Iodide

lii

427

NaI

Sodium Iodide

nai

428

Potassium Iodide

429

LiF^-

lithium fluoride anion

lif-

430

BeF

Beryllium monofluoride

bef

431

BeF^-

Beryllium monofluoride anion

bef-

432

BeF⁺

Beryllium monofluoride cation

bef+

433

BeCl

beryllium monochloride

becl

434

MgF

Magnesium monofluoride

mgf

435

MgF^-

magnesium fluoride anion

mgf-

436

MgF⁺

magnesium fluoride cation

mgf+

437

CaF

Calcium monofluoride

caf

438

MgCl

magnesium monochloride

mgcl

439

MgCl^-

magnesium monochloride anion

mgcl-

440

MgCl⁺

magnesium monochloride cation

mgcl+

441

CaCl

calcium monochloride

cacl

442

TiCl

Titanium Monochloride

ticl

443

ZnF

Zinc monofluoride

znf

444

ZnF^-

Zinc monofluoride anion

znf-

445

ZnF⁺

Zinc monofluoride cation

znf+

446

ZnCl

Zinc monochloride

zncl

447

BeCl^-

beryllium monochloride anion

becl-

448

BeCl⁺

beryllium monochloride cation

becl+

449

BF^-

Boron monofluoride anion

bf-

450

BF⁺

Boron monofluoride cation

bf+

451

AlF^-

Aluminum monofluoride anion

alf-

452

AlF⁺

Aluminum monofluoride cation

alf+

453

BCl

boron monochloride

bcl

454

BCl^-

boron monochloride anion

bcl-

455

BCl⁺

boron monochloride cation

bcl+

456

AlCl

Aluminum monochloride

alcl

457

AlCl^-

aluminum monochloride anion

alcl-

458

AlCl⁺

aluminum monochloride cation

alcl+

459

ScF

Scandium monofluoride

scf

460

BBr

Boron monobromide

bbr

461

GaF⁺

Gallium monofluoride cation

gaf+

462

GaCl⁺

Gallium monochloride cation

gacl+

463

AlI

Aluminum monoiodide

ali

464

CF^-

carbon monofluoride anion

cf-

465

CF⁺

carbon monofluoride cation

cf+

466

CCl

carbon monochloride

ccl

467

CCl^-

carbon monochloride anion

ccl-

468

CCl⁺

carbon monochloride cation

ccl+

469

SiF

silicon monofluoride

sif

470

SiF^-

silicon monofluoride anion

sif-

471

SiF⁺

silicon monofluoride cation

sif+

472

SiCl^-

silicon monochloride anion

sicl-

473

SiCl⁺

silicon monochloride cation

sicl+

474

nitrogen fluoride

475

NF^-

nitrogen monofluorine anion

nf-

476

NF⁺

nitrogen monofluoirde cation

nf+

477

NCl^-

nitrogen monochloride anion

ncl-

478

NCl⁺

nitrogen monochloride cation

ncl+

479

phosphorus monofluoride

480

PF^-

phosphorus monofluoride anion

pf-

481

PF⁺

phosphorus monofluoride cation

pf+

482

PCl

phosphorus chloride

pcl

483

PCl^-

phosphorus monochloride anion

pcl-

484

PCl⁺

phosphorus monochloride cation

pcl+

485

AsF

Arsenic monofluoride

asf

486

NBr

nitrogen monobromide

nbr

487

SbF

Antimony monofluoride

sbf

488

SbCl

Antimony monochloride

sbcl

489

Oxygen monofluoride

490

FO^-

flourine oxide anion

fo-

491

FO⁺

fluorine monoxide cation

fo+

492

ClO^-

chlorine monoxide anion

clo-

493

SF^-

sulfur monofluoride anion

sf-

494

SCl

sulfur monochloride

scl

495

SCl^-

sulfur monochloride anion

scl-

496

BrO^-

Bromine monoxide anion

bro-

497

SeF

Selenium monofluoride

sef

498

Iodine monoxide

499

ClF^-

clorine monofluoride anion

clf-

500

Cl₂

Chlorine diatomic

cl2

501

Cl₂^-

chlorine diatomic anion

cl2-

502

BrF^-

bromine fluoride anion

brf-

503

BrF⁺

bromine fluoride cation

brf+

504

BrCl^-

bromine chloride anion

brcl-

505

BrCl⁺

bromine chloride cation

brcl+

506

Iodine monofluoride

507

ICl

Iodine monochloride

icl

508

IBr

Iodine monobromide

ibr

509

I₂

Iodine diatomic

510

I₂⁺

Iodine diatomic cation

i2+

511

HCCl

Chloromethylene

hccl

512

CHBr

bromomethylene

chbr

513

DOCl

Hypochlorous acid-d

docl

514

HOBr

Hypobromous acid

hobr

515

HOBr⁺

Hypobromous acid cation

hobr+

516

HOI

Hypoiodous acid

hoi

517

FHF

Hydrogen difluoride

fhf

518

FHF^-

Hydrogen difluoride anion

fhf-

519

NH₂F

monofluoroamine

nh2f

520

H₂F₂

Hydrogen fluoride dimer

h2f2

521

CD₃F

methylfluoride-d3

cd3f

522

CD₃Cl

methyl chloride d3

cd3cl

523

CH₃I

methyl iodide

ch3i

524

SiH₃I

Silyl Iodide

sih3i

525

Ne₂

Neon diatomic

ne2

526

Ne₂⁺

Neon diatomic cation

ne2+

527

Ar₂⁺

Argon diatomic cation

ar2+

528

Li₃

Lithium trimer

li3

529

Li₃⁺

Lithium trimer cation

li3+

530

C₃⁺

carbon trimer cation

c3+

531

C₃H₃

cyclopropenyl radical

cpr

532

C₃H₃

Propargyl radical

propargyl

533

C₃H₃^-

Propargyl anion

c3h3-

534

C₃H₃⁺

cyclopropenyl cation

cpr+

535

C₃H₃⁺

Propargyl cation

c3h3+

536

C₃H₅

Allyl radical

allyl

537

C₃H₅⁺

Allyl cation

allyl+

538

CH₃CHCH

1-propenyl radical

ch3chch

539

Zn(CH₃)₂

dimethyl zinc

dmz

540

SiH₂(CH₃)₂

dimethylsilane

dms

541

NaCN

Sodium Cyanide

nacn

542

CuCN

Copper cyanide

cucn

543

CN₂

3H-Diazirin-3-ylidene

cn2

544

NCN

Cyanoimidogen

ncn

545

N₃^-

azide anion

n3-

546

HCCN

cyanomethylene

hccn

547

HCNN

diazomethyl radical

hcnn

548

CH₂N₂

diazirine

ch2n2

549

CH₂NN

diazomethane

ch2nn

550

NH₂CN

cyanamide

551

CH₃CN⁺

Acetonitrile cation

ch3cn+

552

CH₃NC

methyl isocyanide

ch3nc

553

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

554

NCNH₃⁺

Cyanamide, protonated

ncnh3+

555

CH₂CHNH

vinylazine

ch2chnh

556

CH₃CHN

methylmethaniminyl radical

ch3chn

557

NHCHNH₂

aminomethanimine

cn2h4

558

C₂H₅N

Aziridine

c2h5n

559

CH₂CHNH₂

aminoethene

560

CH₂NCH₃

N-methylmethanimine

nmm

561

CH₃CHNH

ethanimine

562

NH₂BHNH₂

diaminoborane

nh2bhnh2

563

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

564

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

565

CH₃NHCH₃

Dimethylamine

ch3nhch3

566

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

567

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

568

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

569

Li₂O⁺

dilithium oxide cation

li2o+

570

Li₂S

dilithium sulfide

li2s

571

CCO

Dicarbon monoxide

cco

572

CNO^-

fulminate

cno-

573

NCO^-

cyanate

nco-

574

SCN

thiocyanato radical

scn

575

SCN^-

thiocyanide anion

scn-

576

BO₂

Boron dioxide

bo2

577

BO₂^-

Boron dioxide anion

bo2-

578

BO₂⁺

Boron dioxide cation

bo2+

579

N₂O^-

Nitrous oxide anion

n2o-

580

N₂O⁺

Nitrous oxide cation

n2o+

581

NNS

Nitrogen sulfide

nns

582

PPO

Phosphorus oxide phosphide

ppo

583

CO₂^-

Carbon dioxide anion

co2-

584

CO₂⁺

Carbon dioxide cation

co2+

585

OCS⁺

Carbonyl sulfide cation

cos+

586

SiO₂

silicon dioxide

sio2

587

CS₂^-

Carbon disulfide anion

cs2-

588

CS₂⁺

Carbon disulfide cation

cs2+

589

TiO₂

Titanium dioxide

tio2

590

SiS₂

Silicon disulfide

sis2

591

GeS₂

Germanium disulfide

ges2

592

CSe₂

Carbon diselenide

cse2

593

SCTe

Carbon sulfide Telluride

scte

594

NO₂^-

Nitrogen dioxide anion

no2-

595

PO₂

Phosphorus dioxide

po2

596

PO₂^-

Phosphorus dioxide anion

po2-

597

PO₂⁺

Phosphorus dioxide cation

po2+

598

AsO₂

Aresenic dioxide

aso2

599

O₃^-

Ozone anion

o3-

600

O₃⁺

Ozone cation

o3+

601

SO₂^-

Sulfur dioxide anion

so2-

602

SO₂⁺

Sulfur dioxide cation

so2+

603

S₃^-

Sulfur trimer anion

s3-

604

S₃⁺

Sulfur trimer cation

s3+

605

SeO₂⁺

Selenium dioxide cation

seo2+

606

TeO₂

Tellurium Dioxide

teo2

607

CS₂H⁺

Carbon disulfide, protonated

cs2h+

608

HNCO

Isocyanic acid

hnco

609

HOCN

cyanic acid

hocn

610

HCO₂^-

formate anion

hco2-

611

HNNO

nitrosoazane

hnno

612

HNNO⁺

Nitrous oxide, N-protonated

hnno+

613

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

614

HCOO

formate neutral radical

hcoo

615

HOCO⁺

Hydrocarboxyl cation

hoco+

616

HNO₂

Nitrous acid

hno2

617

HNO₂⁺

nitrous acid cation

hno2+

618

CH₂CO⁺

Ketene cation

ch2co+

619

HCCOH

ethynol

hccoh

620

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

621

NH₂NO

Nitrosamide

nh2no

622

CH₂O₂

Dioxirane

diox

623

H₂O₃

Hydrogen trioxide

h2o3

624

HSSSH

trisulfane

hsssh

625

NaOCH₃

Sodium methoxide

naoch3

626

CH₂BOH

hydroxy(methylene)borane

ch2boh

627

CH₃BO

Borane, methyloxo-

ch3bo

628

CH₂CHO

Vinyloxy radical

ch2cho

629

CH₃CO

Acetyl radical

ch3co

630

CH₃CO^-

Acetyl anion

ch3co-

631

CH₃CO⁺

acetyl cation

ch3co+

632

CH₂NOH

formaldoxime

ch2noh

633

CH₃NO

nitrosomethane

ch3no

634

CHONH₂

formamide

635

CNOH₃

1,2-oxaziridine

cnoh3

636

CH₂OOH

CH2OOH radical

ch2ooh

637

CH₃OO

methylperoxy radical

ch3oo

638

CH₃OO^-

methylperoxy anion

ch3oo-

639

CH₃OO⁺

methylperoxy cation

ch3oo+

640

CH₂CHOH

ethenol

ch2choh

641

H₂CONH₂⁺

protonated formamide

h2conh2+

642

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

643

CH₂(OH)₂

methanediol

ch2o2h2

644

CH₃OOH

Methyl peroxide

ch3ooh

645

H₂OH₂CO

water formaldehyde dimer

h2oh2co

646

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

647

CH₃CH₂O

Ethoxy radical

ethoxy

648

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

649

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

650

CH₃OCH₂

methoxymethyl radical

ch3och2

651

CH₃OHH₂O

methanol water dimer

ch3ohh2o

652

H₂OCH₃OH

water methanol dimer

h2och3oh

653

CuF₂

Copper difluoride

cuf2

654

ZnF₂

Zinc difluoride

znf2

655

FCN

Cyanogen fluoride

fcn

656

ClCN

chlorocyanogen

clcn

657

ICN

Cyanogen iodide

icn

658

BeF₂

Beryllium fluoride

bef2

659

MgF₂

Magnesium fluoride

mgf2

660

BeCl₂

Beryllium chloride

becl2

661

MgCl₂

Magnesium dichloride

mgcl2

662

CaCl₂

Calcium Chloride

cacl2

663

ZnCl₂

Zinc dichloride

zncl2

664

CaF₂

Calcium difluoride

caf2

665

FCO

Carbonyl fluoride

fco

666

FCO⁺

Carbonyl fluoride cation

fco+

667

ClCO

carbonyl monochloride

clco

668

BrNO

Nitrosyl bromide

brno

669

INO

Nitrosyl iodide

ino

670

CF₂^-

Difluoromethylene anion

cf2-

671

CF₂⁺

Difluoromethylene cation

cf2+

672

SiF₂⁺

Silicon difluoride cation

sif2+

673

CCl₂

dichloromethylene

ccl2

674

CCl₂^-

dichloromethylene anion

ccl2-

675

CCl₂⁺

dichloromethylene cation

ccl2+

676

SiCl₂

Dichlorosilylene

sicl2

677

GeF₂

Germanium difluoride

gef2

678

FOO

Dioxygen monofluoride radical

foo

679

ClOO

chloroperoxy radical

cloo

680

ClOO⁺

chloroperoxy cation

cloo+

681

OClO⁺

Chlorine dioxide cation

oclo+

682

ClS₂

Sulfur chloride

cls2

683

NF₂

Difluoroamino radical

nf2

684

NF₂⁺

Difluoroamino cation

nf2+

685

F₂O

Difluorine monoxide

f2o

686

SF₂^-

sulfur difluoride anion

sf2-

687

SF₂⁺

sulfur difluoride cation

sf2+

688

Cl₂O

Dichlorine monoxide

cl2o

689

SCl₂

Sulfur dichloride

scl2

690

BrOCl

Bromine hypochlorite

brocl

691

BrOBr

Bromine oxide

brobr

692

F₃^-

trifluoride anion

f3-

693

Cl₃^-

trichloride anion

cl3-

694

I₃^-

triiodide

i3-

695

HCCF⁺

fluoroacetylene cation

hccf+

696

HCCCl

Chloroacetylene

hcccl

697

HFCO

formyl fluoride

hfco

698

HFCO⁺

formyl fluoride cation

hfco+

699

COHCl

Formyl chloride

cohcl

700

COHBr

Formyl bromide

cohbr

701

BHF₂

Difluoroborane

bhf2

702

BHCl₂

Borane, dichloro-

bhcl2

703

CHCl₂

dichloromethyl radical

chcl2

704

HOClO

Chlorous acid

hoclo

705

CH₂FCl

fluorochloromethane

ch2fcl

706

CH₂FI

fluoroiodomethane

ch2fi

707

CH₂ClI

chloroiodomethane

ch2cli

708

CH₂BrI

bromoiodomethane

ch2bri

709

CH₂I₂

Diiodomethane

ch2i2

710

SiH₂Cl₂

dichlorosilane

sih2cl2

711

CH₂CHF⁺

fluoroethene cation

ch2chf+

712

C₂H₃Cl

Ethene, chloro-

ch2chcl

713

C₂H₃Br

vinyl bromide

c2h3br

714

C₂H₃I

Vinyl iodide

c2h3i

715

CH₃OCl

methyl hypochlorite

ch3ocl

716

C₂H₅F

fluoroethane

c2h5f

717

CH₃CH₂Cl

Ethyl chloride

c2h5cl

718

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

719

C₂H₅I

Ethyl iodide

c2h5i

720

KrF₂

Krypton difluoride

krf2

721

XeF₂

Xenon difluoride

xef2

722

B₄H₁₀

Tetraborane(10)

b4h10

723

C₄⁺

Carbon tetramer cation

c4+

724

C₄H₂

Diacetylene

c4h2

725

C₂H₃CCH

1-Buten-3-yne

c2h3cch

726

C₄H₄

cyclobutadiene

cbd

727

H₂CCCCH₂

Butatriene

h2cccch2

728

C₄H₆

Cyclobutene

c822355

729

C₄H₆

Methylenecyclopropane

c6142730

730

CH₂CCHCH₃

1,2-Butadiene

butad12

731

CH₂CHCHCH₂

1,3-Butadiene

c106990

732

CH₃CCCH₃

2-Butyne

c503173

733

CHCCH₂CH₃

1-Butyne

c107006

734

CH₃CHCHCH₂

methylallyl radical

c4h7

735

C₄H₈

methylcyclopropane

mcp

736

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

737

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

738

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

739

B(CH₃)₃

trimethylborane

bme3

740

Al(CH₃)₃

trimethyl aluminum

tma

741

C(CH₃)₃

Tert-butyl radical

tbutyl

742

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

743

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

744

CH₃CH(CH₃)CH₃

Isobutane

isobutane

745

SiH(CH₃)₃

trimethylsilane

trimsi

746

Li₃N

trilithium nitride

li3n

747

C₂N₂

Cyanogen

c2n2

748

C₂N₂⁺

Cyanogen cation

c2n2+

749

P₄

Phosphorus tetramer

750

HCCCN

Cyanoacetylene

hcccn

751

C₃H₃N

acrylonitrile

ch2chcn

752

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

753

CH₃N₃

methyl azide

ch3n3

754

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

755

CH₅N₃

Guanidine

guanidine

756

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

757

CH₆N₃⁺

guanidinium

ch6n3+

758

C₃H₇N

Cyclopropylamine

cpram

759

C₃H₇N

Azetidine

azet

760

C₄H₈

cyclobutane

cbutane

761

C₂H₈N₂

Ethylenediamine

ethdiam

762

CH₃NHNHCH₃

dimethyl hydrazine

dmh

763

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

764

N(CH₃)₃

Trimethylamine

trimeam

765

P(CH₃)₃

trimethylphosphine

tmp

766

As(CH₃)₃

trimethyl arsine

tmas

767

Li₂O₂

dilithium dioxide

li2o2

768

B₂O₂

Diboron dioxide

b2o2

769

CO₃

Carbon trioxide

co3

770

CO₃^--

carbonate

co3--

771

NO₃

Nitrogen trioxide

no3

772

NO₃^-

nitrate anion

no3-

773

NO₃⁺

nitrogen trioxide cation

no3+

774

SO₃^-

Sulfur trioxide anion

so3-

775

SO₃⁺

Sulfur trioxide cation

so3+

776

SeO₃

selenium trioxide

seo3

777

TeO₃

Tellurium trioxide

teo3

778

HCO₃^-

bicarbonate anion

hco3-

779

HSO₃

Hydroxysulfonyl radical

hso3

780

NH₂NO₂

nitramide

nh2no2

781

C₂H₂CO

cyclopropenone

c2h2co

782

HCCCHO

2-propynal

hcccho

783

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

784

H₂CO₃

Carbonic acid

h2co3

785

H₂CS₃

thiocarbonic acid

h2cs3

786

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

787

H₂SO₃

Sulfurous acid

h2so3

788

CH₃COO^-

acetate anion

ch3coo-

789

CH₃ONO

Methyl nitrite

ch3ono

790

NH₂COOH

Carbamic acid

nh2cooh

791

H₃BO₃

Boric acid

h3bo3

792

H₃CO₃⁺

carbonic acid, protonated

h3co3+

793

C₃H₄O

2-Propyn-1-ol

c107197

794

C₃H₄O

allenol

c9000071

795

C₃H₄O

Cyclopropanone

cpone

796

C₃H₄O

Methylketene

c6004440

797

NH₂CONH₂

Urea

urea

798

NH₂CONH₂⁺

Urea cation

urea+

799

NH₂CSNH₂

Thiourea

thiourea

800

C₂H₄O₂

1,3-dioxetane

c2h4o2

801

CH₃COOH

Acetic acid

ch3cooh

802

CH₃OCHO

methyl formate

ch3ocho

803

CHOCH₂OH

hydroxy acetaldehyde

haa

804

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

805

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

806

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

807

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

808

HCOOHH₂O

Formic acid water dimer

hcoohh2o

809

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

810

CH₃COCH₂

Acetonyl radical

ch3coch2

811

CH₃CHNOH

Acetaldoxime

acetaldoxime

812

CH₃CONH₂

Acetamide

acetamide

813

HCONHCH₃

N-methylformamide

nmfa

814

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

815

H₂NCOHNH₂⁺

urea, protonated

ureah+

816

C₂H₅OO

ethylperoxy radical

c2h5oo

817

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

818

C₃H₆O

2-Propen-1-ol

c107186

819

C₃H₆O

Oxetane

oxetane

820

C₃H₆O

Propylene oxide

prox

821

CH₃COCH₃^-

acetone anion

ch3coch3-

822

C₃H₆S

Thietane

thietane

823

C₃H₆S

Thiirane, methyl-

methiirane

824

CH₃CSCH₃

Thioacetone

ch3csch3

825

C₂H₆O₂

1,2-Ethanediol

ethdiol

826

CH₃OOCH₃

dimethylperoxide

dmp

827

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

828

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

829

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

830

HOCH₂CH₂NH₂

monoethanolamine

mea

831

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

832

CH₃OC₂H₅

Ethane, methoxy-

etome

833

C₃H₇SH

1-Propanethiol

prsh

834

CH₃CHSHCH₃

2-Propanethiol

isoprsh

835

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

836

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

837

Na₂F₂

Sodium Fluoride Dimer

na2f2

838

Na₂Cl₂

Disodium dichloride

na2cl2

839

C₂F₂

difluoroacetylene

c2f2

840

C₂Cl₂

dichloroacetylene

c2cl2

841

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

842

ClNO₂

Nitryl chloride

clno2

843

ClONO

chlorine nitrite

clono

844

BrONO

Bromine nitrite

brono

845

N₂F₂

(Z)-Difluorodiazene

n2f2_z

846

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

847

COFCl

Carbonic chloride fluoride

cofcl

848

CCl₂O

Phosgene

cl2co

849

Cl₂CS

Thiophosgene

cl2cs

850

COBr₂

Carbonic dibromide

cobr2

851

BF₃

Borane, trifluoro-

bf3

852

BF₃^-

Borane, trifluoro- anion

bf3-

853

AlF₃

Aluminum trifluoride

alf3

854

AlF₂Cl

Aluminum chloride difluoride

alclf2

855

ScF₃

Scandium trifluoride

ScF3

856

AlFCl₂

Aluminum dichloride fluoride

alcl2f

857

AlCl₃

Aluminum trichloride

alcl3

858

BBr₃

Boron tribromide

bbr3

859

AlBr₃

Aluminum Bromide

albr3

860

ClO₃

Chlorine trioxide

clo3

861

ClO₃^-

chlorate anion

clo3-

862

BrO₃^-

Bromate anion

bro3-

863

CF₃

Trifluoromethyl radical

cf3

864

CF₃^-

Trifluoromethyl anion

cf3-

865

CF₃⁺

Trifluoromethyl cation

cf3+

866

SiF₃

Silicon trifluoride radical

sif3

867

SiF₃⁺

Silicon trifluoride cation

sif3+

868

CCl₃

Trichloromethyl radical

ccl3

869

CCl₃^-

Trichloromethyl anion

ccl3-

870

CCl₃⁺

Trichloromethyl cation

ccl3+

871

SiCl₃

trichlorosilyl radical

sicl3

872

SiCl₃⁺

trichlorosilyl cation

sicl3+

873

FOOF

Perfluoroperoxide

foof

874

F₂SO

Thionyl Fluoride

f2so

875

ClOOCl

Dichlorine dioxide

cloocl

876

FSSF

Difluorodisulfane

fssf

877

S₂F₂

Thio-thionyl fluoride

s2f2

878

SOCl₂

thionyl chloride

socl2

879

SeOCl₂

selenium oxychloride

seocl2

880

NF₃^-

Nitrogen trifluoride anion

nf3-

881

NF₃⁺

Nitrogen trifluoride cation

nf3+

882

PF₃

Phosphorus trifluoride

pf3

883

AsF₃

Arsenic trifluoride

asf3

884

PCl₃

Phosphorus trichloride

pcl3

885

SbF₃

Antimony Trifluoride

sbf3

886

AsCl₃

Arsenous trichloride

ascl3

887

SbCl₃

Antimony Trichloride

sbcl3

888

PBr₃

Phosphorus tribromide

pbr3

889

AsBr₃

Arsenic tribromide

asbr3

890

NI₃

Nitrogen triiodide

ni3

891

PI₃

Phosphorus triiodide

pi3

892

ClSSCl

Disulfur dichloride

s2cl2

893

SF₃

Sulfur trifluoride

sf3

894

ClF₃

Chlorine trifluoride

clf3

895

BrF₃

Bromine trifluoride

brf3

896

IF₃

iodone trifluoride

if3

897

CHF₂Cl

difluorochloromethane

chf2cl

898

CHFCl₂

fluorodichloromethane

chfcl2

899

CDCl₃

trichloromethane-d

cdcl3

900

SiHCl₃

Trichlorosilane

sihcl3

901

CHF₂I

difluoroiodomethane

chf2i

902

CHFClI

fluorochloroiodomethane

chfcli

903

CHCl₂I

dichloroiodomethane

chcl2i

904

CHClBr₂

Methane, dibromochloro-

chclbr2

905

CHBr₃

bromoform

chbr3

906

CHI₃

Iodoform

chi3

907

C₂H₂F₂

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

c2h2f2e

908

C₂H₂F₂

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

c2h2f2z

909

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

910

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

911

CHClCHCl

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

chclchcle

912

CHClCHCl

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

chclchclz

913

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

914

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

915

CH₃COF

Acetyl fluoride

ch3cof

916

CH₂ClCHO

chloroacetaldehyde

ch2clcho

917

CH₃COCl

Acetyl Chloride

ch3cocl

918

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

919

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

920

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

921

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

922

CH₂CFCH₃

2-fluoropropene

2fpro

923

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

924

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

925

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

926

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

927

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

928

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

929

CH₃CH₂CH₂Br

n-propyl bromide

prbr

930

CH₃CHBrCH₃

i-propyl bromide

iprbr

931

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

932

C₅H₅

cyclopentadienyl radical

c5h5

933

C₅H₅^-

cylopentadienyl anion

c5h5-

934

C₅H₆

1,3-Cyclopentadiene

c542927

935

C₅H₆

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

c78808

936

C₅H₆

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

c2004695

937

C₅H₆

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

c1574409

938

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

939

C₅H₆

Cyclopropylacetylene

c6746947

940

C₅H₇

1,3-pentadienyl radical

pdyl

941

C₅H₇

cyclopentenyl radical

cpyl

942

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

943

C₅H₈

1,2-Pentadiene

c591957

944

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

945

C₅H₈

1,3-Pentadiene, (E)-

c2004708

946

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

947

C₅H₈

1,4-Pentadiene

c591935

948

C₅H₈

1-pentyne

a1pentyne

949

C₅H₈

2,3-Pentadiene

c591968

950

C₅H₈

Cyclobutane, methylene-

c1120565

951

C₅H₈

Cyclopentene

c142290

952

C₅H₈

Ethenylcyclopropane

c693867

953

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

954

C₅H₁₀

1-Butene, 2-methyl-

c563462

955

C₅H₁₀

2-Butene, 2-methyl-

c513359

956

C₅H₁₀

2-Pentene, (E)-

c646048

957

C₅H₁₀

2-Pentene, (Z)-

c627203

958

C₅H₁₀

Cyclopentane

c287923

959

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

960

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

961

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

962

C₅H₁₂

Butane, 2-methyl-

buta2

963

C₅H₁₂

Pentane

pentane

964

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

965

Si(CH₃)₄

tetramethylsilane

tms

966

N₂O₃

Dinitrogen trioxide

n2o3

967

C₃H₂N₂

Malononitrile

c3h2n2

968

CH₂N₄

1H-Tetrazole

1htz

969

C₃H₃N₂

imidazolyl radical

970

C₃H₃N₂^-

imidizolyl anion

im-

971

C₂H₃N₃

1H-1,2,4-Triazole

c288880

972

C₄H₄N

pyrrolide radical

c4h4n

973

C₄H₄N^-

pyrrolide anion

c4h4n-

974

C₃H₄N₂

1H-Imidazole

1himidaz

975

C₃H₄N₂

1H-Pyrazole

1hpyraz

976

C₃H₄N₂

4H-Imidazole

imid4h

977

C₄H₅N

(E)-2-Butenenitrile

c627269

978

C₄H₅N

(Z)-2-Butenenitrile

c1190767

979

C₄H₅N

2H-pyrrole

pyrrole2

980

C₄H₅N

3H-pyrrole

pyrrole3

981

C₄H₅N

Cyclopropanecarbonitrile

c5500210

982

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

983

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

984

C₄H₆N⁺

pyrrole, protonated

ppyr

985

C₃H₆N₂

3-Aminopropionitrile

c151188

986

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

987

CH₃CH₂CH₂CN

Butanenitrile

c109740

988

C₅H₈

Bicyclo[2.1.0]pentane

c185944

989

C₅H₈

Spiropentane

c157404

990

C₄H₉N

Cyclobutylamine

cbam

991

C₄H₉N

Pyrrolidine

pyrrolidine

992

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

993

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

994

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

995

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

996

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

997

NH(C₂H₅)₂

diethylamine

dea

998

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

999

C₃O₂⁺

Carbon suboxide cation

c3o2+

1000

MgCO₃

Magnesium Carbonate

mgco3

1001

BeCO₃

Beryllium Carbonate

beco3

1002

CaCO₃

Calcium Carbonate

caco3

1003

ONONO

Nitrosyl nitrite

onono

1004

PO₄^---

phosphate

po4---

1005

SO₄^--

sulfate

so4--

1006

HOONO₂

peroxy nitric acid

hoono2

1007

HSO₄^-

bisulfate anion

hso4-

1008

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1009

C₃H₂O₂

Propiolic acid

c3h2o2

1010

CHOCOOH

oxo acetic acid

oaa

1011

H₂SO₄

Sulfuric acid

h2so4

1012

H₂SeO₄

Selenic acid

h2seo4

1013

C₃H₃NO

Oxazole

oxazole

1014

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1015

CH₃NO₃

Methyl nitrate

ch3no3

1016

H₃PO₄

Phosphoric Acid

h3po4

1017

C₄H₄O⁺

Furan cation

furan+

1018

C₄H₄S

Thiophene

furans

1019

C₃H₄O₂

β–Propiolactone

beta

1020

C₃H₄O₂

2-Propenoic acid

propenoic2

1021

C₃H₄O₂

Methyl glyoxal

megly

1022

C₃H₄O₂

propanedial

1023

C₃H₄O₂

propenalol

1024

HOCHCCHOH

allenediol

aldiol

1025

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1026

C₂H₄O₃

trioxolane124

triox

1027

HOCH₂COOH

Hydroxyacetic acid

hac

1028

CH₂CHCONH₂

Acrylamide

c79061

1029

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1030

CH₅N₃S

Hydrazinecarbothioamide

c79196

1031

H₂NCH₂COOH

Glycine

glycine

1032

C₄H₆O

cis-2-butenal

butenal2c

1033

C₄H₆O

Cyclobutanone

cbutone

1034

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1035

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1036

CH₂CHOCHCH₂

Vinyl ether

vinylether

1037

CHOCHCHCH₃

2-Butenal

butenal2

1038

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1039

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1040

C₂H₆N₂O

Urea, methyl-

c598505

1041

C₃H₆O₂

1,3-Dioxolane

dioxolane

1042

CH₃CH₂COOH

Propanoic Acid

propanoic

1043

CH₃COOCH₃

methyl acetate

aame

1044

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1045

C₃H₇NO

dimethylformamide

dmf

1046

C₃H₇NO

Propanamide

propanam

1047

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1048

C₄H₈O

Cyclobutanol

c2919235

1049

C₄H₈O

Furan, tetrahydro-

thf

1050

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1051

CH₃COCH₂CH₃

2-Butanone

buta2one

1052

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1053

CHOCH₂CH₂CH₃

Butanal

butanal

1054

C₃H₈O₂

1,3-Propanediol

c504632

1055

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1056

C₃H₈O₂

Methane, dimethoxy-

c109875

1057

C₃H₈O₂

Propylene glycol

c57556

1058

C₃H₈S₂

1,3-Propanedithiol

c109808

1059

C₄H₁₀O

1-Butanol

butanol1

1060

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1061

C₄H₁₀O

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

butanol2

1062

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1063

C₄H₁₀O

Propane, 2-methoxy-

c598538

1064

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1065

C₂H₅SC₂H₅

Diethyl sulfide

etset

1066

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1067

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1068

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1069

FNO₃

Fluorine nitrate

fno3

1070

ClONO₂

Chlorine nitrate

clono2

1071

BrONO₂

Bromine nitrate

brono2

1072

TiCl₄

Titanium tetrachloride

ticl4

1073

ClO₄^-

perchlorate anion

clo4-

1074

BF₄^-

tetrafluoroboron anion

bf4-

1075

ClFO₃

Perchloryl fluoride

clfo3

1076

SO₂F₂

Sulfuryl fluoride

so2f2

1077

SO₂Cl₂

Sulfuryl chloride

so2cl2

1078

F₃NO

Nitrogen trifluoride oxide

f3no

1079

F₃PO

Phosphoryl fluoride

pf3o

1080

Cl₃PO

Phosphoryl chloride

pcl3o

1081

CF₄

Carbon tetrafluoride

cf4

1082

SiF₄

Silicon tetrafluoride

sif4

1083

TiF₄

Titanium tetrafluoride

tif4

1084

CFCl₃

Trichloromonofluoromethane

cfcl3

1085

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1086

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1087

SiCl₄

Silane, tetrachloro-

sicl4

1088

CF₃I

trifluoroiodomethane

cf3i

1089

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1090

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1091

GeCl₄

Germanium Tetrachloride

gecl4

1092

CCl₃I

trichloroiodomethane

ccl3i

1093

CFBr₃

fluorotribromomethane

cfbr3

1094

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1095

CF₂I₂

difluorodiiodomethane

cf2i2

1096

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1097

CBr₃I

tribromoiododmethane

cbr3i

1098

CI₄

tetraiodomethane

ci4

1099

SiI₄

silicon tetraiodide

sii4

1100

ClOF₃

Chlorine trifluoride oxide

clof3

1101

C₂HF₃

Trifluoroethylene

c2hf3

1102

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1103

CHClCCl₂

Trichloroethylene

chclccl2

1104

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1105

HClO₄

perchloric acid

hclo4

1106

HSO₃F

Fluorosulfonic acid

hso3f

1107

CF₃OH

trifluoromethanol

cf3oh

1108

CHClCCHCl

1,3-dichloroallene

chclcchcl

1109

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1110

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1111

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1112

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1113

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1114

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1115

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1116

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1117

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1118

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1119

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1120

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1121

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1122

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1123

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1124

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1125

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1126

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1127

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1128

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1129

CH₃CClCHCH₃

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

bute2cl2e

1130

CH₃CClCHCH₃

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

bute2cl2z

1131

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1132

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1133

C₄H₉F

1-fluorobutane

butaf1

1134

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1135

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1136

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1137

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1138

XeF₄

Xenon tetrafluoride

xef4

1139

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1140

C₆H₂

hexatriyne

c6h2

1141

C₆H₄

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

c6h4e

1142

C₆H₄

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

c6h4z

1143

C₆H₄

Benzyne

benzyne

1144

C₆H₅

phenyl

1145

C₆H₅^-

phenyl anion

phenyl-

1146

C₆H₆

2,4-Hexadiyne

hexadiyne

1147

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1148

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1149

C₆H₆

Trimethylenecycopropane

tmcp

1150

C₆H₆⁺

Benzene cation

c6h6+

1151

C₆H₈

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

c821078

1152

C₆H₈

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

c59660650

1153

C₆H₈

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

hexatri135

1154

C₆H₈

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

hetr234c

1155

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1156

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1157

C₆H₈

3-Methylenecyclopentene

c930267

1158

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1159

C₆H₈

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

c30830207

1160

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1161

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1162

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1163

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1164

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1165

C₆H₁₀

1,5-Hexadiene

c592427

1166

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1167

C₆H₁₀

1-Hexyne

hexyne1

1168

C₆H₁₀

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

hexdi24ee

1169

C₆H₁₀

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

hexdi24ez

1170

C₆H₁₀

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

hexdi24zz

1171

C₆H₁₀

2-Hexyne

c764352

1172

C₆H₁₀

3-Hexyne

hexyne3

1173

C₆H₁₀

cyclohexene

1174

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1175

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1176

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1177

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1178

C₆H₁₂

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

dmcb12t

1179

C₆H₁₂

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

dmcb13t

1180

C₆H₁₂

(E)-2-Hexene

e2hexene

1181

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1182

C₆H₁₂

(E)-hex-3-ene

e3hexene

1183

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1184

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1185

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1186

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1187

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1188

C₆H₁₂

3-methylenepentane

c760214

1189

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1190

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1191

C₆H₁₂

Cyclohexane

cyclohexane

1192

C₆H₁₂

Cyclopentane, methyl-

c96377

1193

C₆H₁₂

Ethylcyclobutane

c4806615

1194

C₆H₁₂

hex-1-ene

hexene1

1195

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1196

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1197

C₆H₁₄

Hexane

hexane

1198

C₆H₁₄

Pentane, 2-methyl-

penta2

1199

C₆H₁₄

Pentane, 3-methyl-

penta3

1200

C₄N₂

2-Butynedinitrile

c4n2

1201

C₄H₂N₂

Fumaronitrile

c4h2n2

1202

C₂H₂N₄

sym-tetrazine

ttz

1203

C₃H₃N₃

1,3,5-Triazine

triazine135

1204

CH₃N₅

5-Aminotetrazole

c4418615

1205

C₄H₄N₂

1,3-Diazine

diazine13

1206

C₄H₄N₂

Pyrazine

pyrazine

1207

C₄H₄N₂

Pyridazine

pyridazine

1208

C₄H₄N₂

Succinonitrile

c110612

1209

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1210

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1211

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1212

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1213

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1214

C₅H₅N

Pyridine

pyridine

1215

B₃N₃H₆

borazine

1216

C₆H₆

Fulvene

fulvene

1217

C₅H₆N⁺

Pyridinium

c5h6n

1218

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1219

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1220

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1221

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1222

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1223

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1224

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1225

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1226

C₅H₉N

Pentanenitrile

c110598

1227

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1228

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1229

C₅H₁₁N

Cyclopentanamine

cypentam

1230

C₅H₁₁N

Piperidine

piper

1231

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1232

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1233

Li₂CO₃

Lithium Carbonate

li2co3

1234

Na₂CO₃

Sodium Carbonate

na2co3

1235

C₂O₄^--

oxalate anion

c2o4

1236

C₂H₂O₄

Oxalic Acid

oxalic

1237

C₂H₃NO₃

Oxamic acid

oxamic

1238

C₄H₄O₂

2(5H)-Furanone

furanone

1239

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1240

C₂H₄N₂O₂

Oxalamide

oxalamide

1241

C₂H₄N₂S₂

Ethanedithioamide

c79403

1242

C₂H₄CO₃

Ethylene carbonate

etco3

1243

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1244

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1245

C₄H₅NO

3-Methylisoxazole

isox3m

1246

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1247

C₄H₅NS

4-Methylthiazole

c693958

1248

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1249

C₅H₆O

2-methylfuran

furan2m

1250

C₅H₆O

3-Methylfuran

furan3m

1251

C₅H₆S

Thiophene, 2-methyl-

c554143

1252

C₅H₆S

Thiophene, 3-methyl-

c616444

1253

C₄H₆O₂

2,3-Butanedione

c431038

1254

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1255

C₄H₆O₂

Crotonic Acid

crot

1256

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1257

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1258

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1259

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1260

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1261

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1262

C₄H₆OS

Vinyl sulfoxide

c1115157

1263

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1264

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1265

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1266

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1267

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1268

C₄H₇NO

2-Pyrrolidinone

c616455

1269

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1270

C₄H₇NO

Methacrylamide

c79390

1271

C₄H₇NO

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

c1120645

1272

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1273

C₃H₇ONO

Propyl nitrite

prono

1274

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1275

CH₃CH(NH₂)COOH

Alanine

alanine

1276

CH₃NHCH₂COOH

Sarcosine

sarcosine

1277

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1278

NH₂COOC₂H₅

Urethane

urethane

1279

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1280

C₅H₈O

Cyclopentanone

c120923

1281

C₅H₈O

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

c1487156

1282

C₅H₈O

Methyl cyclopropyl ketone

c765435

1283

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1284

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1285

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1286

C₄H₈O₂

1,3-Dioxane

dioxan13

1287

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1288

C₄H₈O₂

1,4-Dioxane

dioxan14

1289

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1290

C₄H₈OS

s-Ethyl thioacetate

c625605

1291

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1292

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1293

C₄H₉NO

Butanamide

c541355

1294

C₄H₉NO

Propanamide, 2-methyl-

c563837

1295

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1296

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1297

C₅H₁₀O

2-methylbutyraldehyde

2meba

1298

C₅H₁₀O

2-Pentanone

mpk

1299

C₅H₁₀O

Cyclopentanol

c96413

1300

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1301

C₅H₁₀O

Pentanal

pal

1302

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1303

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1304

C₅H₁₀S

Cyclopentanethiol

c1679078

1305

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1306

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1307

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1308

C₄H₁₀O₂

1,3-Butanediol

budiol13

1309

C₄H₁₀O₂

1,4-Butanediol

budiol14

1310

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1311

C₄H₁₀OS

Diethyl sulfoxide

c70291

1312

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1313

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1314

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1315

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1316

C₅H₁₂O

1-Pentanol

pentanol1

1317

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1318

C₅H₁₂O

2-Pentanol

peol2

1319

C₅H₁₂O

3-Pentanol

pentan3ol

1320

C₅H₁₂O

Butane, 1-methoxy-

meobu

1321

C₅H₁₂O

Propane, 1-ethoxy-

proet

1322

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1323

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1324

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1325

C₅H₁₂S

1-Pentanethiol

c110667

1326

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1327

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1328

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1329

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1330

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1331

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1332

C₅H₁₂S

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

c6163640

1333

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1334

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1335

B₂F₄

Diboron tetrafluoride

b2f4

1336

B₂Cl₄

Diboron tetrachloride

b2cl4

1337

C₂F₄

Tetrafluoroethylene

c2f4

1338

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1339

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1340

CFClCClF

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

cfclcclf

1341

CFClCFCl

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

cfclcfcl

1342

C₂FCl₃

fluorotrichloroethene

c2fcl3

1343

C₂Cl₄

Tetrachloroethylene

c2cl4

1344

CF₃OF

Trifluoromethylhypofluorite

cf3of

1345

SOF₄

Sulfur tetrafluoride oxide

sof4

1346

AsF₅

Arsenic pentafluoride

asf5

1347

PCl₅

Phosphorus pentachloride

pcl5

1348

SF₅

Sulfur pentafluoride

sf5

1349

SF₅⁺

pentafluoro sulfur cation

sf5+

1350

SbCl₅

Antimony pentachloride

sbcl5

1351

BrF₅

bromine pentafluoride

brf5

1352

ClF₅

chlorinepentafluoride

clf5

1353

IF₅

pentafluoroiodine

if5

1354

CF₃CHO

trifluoroacetaldehyde

cf3cho

1355

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1356

CHFClCHClF

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

chfclchclf

1357

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1358

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1359

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1360

CHFClCHFCl

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

chfclchfcl

1361

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1362

CF₃COOH

trifluoroacetic acid

cf3cooh

1363

C₄H₃ClO

Furan, 2-chloro

fur2cl

1364

C₄H₃ClO

Furan,3-chloro

fur3cl

1365

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1366

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1367

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1368

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1369

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1370

C₄H₈Cl₂

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

c2211678

1371

C₄H₈Cl₂

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

c4028562

1372

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1373

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1374

C₆H₅CH₂

benzyl radical

benzyl

1375

C₆H₅CH₃

toluene

1376

C₇H₈

cycloheptatriene

cht

1377

C₇H₈

Norbornadiene

norbor

1378

C₇H₈

Quadricyclane

qucy

1379

C₇H₁₂

Norbornane

nor

1380

C₇H₁₄

cycloheptane

c7h14

1381

C₇H₁₆

2-methylhexane

2mhex

1382

C₇H₁₆

3-methylhexane

hex3m

1383

C₇H₁₆

heptane

1384

C₆H₇N

2-Methylpyridine

1385

C₆H₅NH₂

aniline

1386

C₆H₁₃N

2-Methylpiperidine

pip2m

1387

C₆H₁₃N

cyclohexanamine

cham

1388

C₆H₁₅N

triethylamine

tea

1389

N₂O₅

Dinitrogen pentoxide

n2o5

1390

C₄H₂O₃

Maleic Anhydride

malan

1391

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1392

C₆H₅O

phenoxy radical

phenoxy

1393

C₅H₅NO

2(1H)-Pyridinone

c72762006

1394

C₅H₅NO

2(3H)-Pyridinone

c9000048

1395

C₅H₅NO

2(5H)-Pyridinone

c9000037

1396

C₅H₅NO

2-Pyridinol

c109104

1397

C₅H₅NO

3(2H)-Pyridinone

c9000004

1398

C₅H₅NO

3(4H)-Pyridinone

c9000026

1399

C₅H₅NO

3(6H)-Pyridinone

c9000015

1400

C₅H₅NO

3-Pyridinol

c109002

1401

C₅H₅NO

4(1H)-Pryidinone

c9000060

1402

C₅H₅NO

4(3H)-Pryidinone

c9000059

1403

C₅H₅NO

4-Pyridinol

c626642

1404

C₆H₅OH

phenol

1405

C₆H₆O

2,4-Cyclohexadienone

c24599573

1406

C₆H₆O

2,5-Cyclohexadienone

c5664335

1407

C₆H₅SH

Benzenethiol

phsh

1408

HO₂CCHNH₂CH₂OH

Serine

serine

1409

C₅H₈O₂

Acetylacetone

acac

1410

C₄H₈O₂S

Sulfolane

sulfolane

1411

CH(C₂H₃)₃

trivinyl methane

tvm

1412

C₆H₁₀O

cyclohexanone

chexo

1413

C₆H₁₂O

hexanal

c6h12o

1414

C₃H₇OC₃H₇

di-n-propyl ether

propr

1415

F₂CCCF₂

tetrafluoroallene

pfa

1416

CF₃COO^-

trifluoro acetate anion

cf3coo-

1417

CF₃COF

trifluoroacetyl fluoride

cf3cof

1418

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1419

PF₆

Hexafluorophosphate neutral

pf6

1420

PF₆^-

Hexafluorophosphate ion

pf6-

1421

SeF₆

Selenium hexafluoride

sef6

1422

SF₅Cl

sulfur chloropentafluoride

sf5cl

1423

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1424

CF₃CHCl₂

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

cf3chcl2

1425

CHCl₂CClF₂

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

chcl2cclf2

1426

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1427

C₆H₅F

Fluorobenzene

bzf

1428

C₆H₅Cl

chlorobenzene

bzcl

1429

C₆H₅Br

bromobenzene

bzbr

1430

C₈H₆

Calicene

calicene

1431

C₆H₅CCH

phenylacetylene

phac

1432

C₈H₆

benzocyclobutadiene

bcbd

1433

C₈H₆

Pentalene

pentalene

1434

C₆H₅CHCH₂

Styrene

styrene

1435

C₈H₈

cyclooctatetraene

cot

1436

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1437

CH₃C₆H₄CH₃

meta-xylene

mxylene

1438

CH₃C₆H₄CH₃

paraxylene

pxylene

1439

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1440

C₈H₁₆

cyclooctane

cyclooct

1441

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1442

C₈H₁₈

Octane

c8h18

1443

C₆H₅CN

phenyl cyanide

phcn

1444

C₆H₁₂N₂

Triethylenediamine

ted

1445

C₄O₄^--

squarate dianion

c4o4--

1446

S₈

Octasulfur

1447

C₆H₄O₂

parabenzoquinone

pbq

1448

C₄H₄N₂O₂

Uracil

uracil

1449

C₆H₅OCH₃

Anisole

anisole

1450

C₅H₉NO₂

Proline

proline

1451

C₆H₁₂O₂

Methyl pivalate

c598981

1452

C₆H₁₂O₂

Hexanoic acid

hexa

1453

C₄F₄

tetrafluorcyclobutadiene

c4f4

1454

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1455

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1456

CF₂ClCF₂Cl

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

cf2clcf2cl

1457

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1458

CF₂ClCFCl₂

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

cf2clcfcl2

1459

CF₃CCl₃

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

cf3ccl3

1460

C₂F₆

hexafluoroethane

c2f6

1461

IF₇

Iodine heptafluoride

if7

1462

C₆H₄F₂

metadifluorobenzene

mdfb

1463

C₆H₄F₂

orthodifluorobenzene

odfb

1464

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1465

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1466

C₉H₈

Indene

indene

1467

C₉H₈

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

snt

1468

C₉H₁₂

n-propyl benzene

prbz

1469

C₉H₂₀

Nonane

nonane

1470

C(CN)₄

tetracyanomethane

c5n4

1471

C₅H₄N₄

purine

1472

C₈H₇N

Indole

indole

1473

C₃H₃N₃O₃

cyanuric acid

cyanuric

1474

C₆H₅NO₂

Nitrobenzene

c6h5no2

1475

C₆H₅COOH

benzoic acid

benzo

1476

CH₃COC₆H₅

acetophenone

acph

1477

C₃Cl₃N₃

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

c3cl3n3

1478

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1479

C₁₀H₈

Azulene

azu

1480

C₁₀H₈

naphthalene

naph

1481

C₁₀H₁₆

adamantane

1482

C₆N₄

Tetracyanoethylene

tcne

1483

C₆N₄^-

tetracyanoethylene anion

tcne-

1484

C₁₀H₂₂

Decane

decane

1485

C₄F₆

perfluorobutadiene

c4f6

1486

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1487

C₃F₈

perfluoropropane

c3f8

1488

Fe(CO)₅

Iron pentacarbonyl

ipc

1489

Fe(C₅H₅)₂

ferrocene

fecp2

1490

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1491

C₁₂H₈

Acenaphthylene

acenaph

1492

C₁₂H₈

biphenylene

biph

1493

C₁₂H₁₀

biphenyl

1494

C₁₂H₁₀

Heptalene

heptalene

1495

C₆H₁₂O₆

Inositol

inositol

1496

C₆F₆

hexafluorobenzene

c6f6

1497

C₁₄H₁₀

Anthracene

anth

1498

C₁₄H₁₀

Phenanthrene

phenanthrene

1499

C₁₂H₁₀N₂

azobenzene

1500

C₁₆H₁₀

Pyrene

pyrene

1501

C₁₈H₁₂

Tetracene

tetracene

1502

C₂₄H₁₂

Coronene

coronene

1503

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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