CCCBDB List of Species with completed calculations

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List of which calculations are completed at B97D3 /3-21G*

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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	Sn	Tin atom
35	Sn⁺	Tin cation
36	CH	Methylidyne	²Π_1/2	C_∞v
37	SiH	Silylidyne	²Π	C_∞v
38	GeH	germylidene	²Π	C_∞v
39	CH₂^-	methylene anion	²B₁	C_2v
40	GeH₂	germylene	¹A₁	C_2v
41	CH₃	Methyl radical	²A₁	D_3h
42	SiH₃	Silyl radical	²A₁	C_3v
43	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
44	GeH₃	Germyl radical	²A₁	C_3v
45	GeH₃⁺	germyl cation	¹A₁^'	D_3h
46	CH₄	Methane	¹A₁	T_d
47	SiH₂D₂	silane-d2
48	SiH₄	Silane	¹A₁	T_d
49	GeH₄	Germane	¹A₁	T_d
50	SnH₄	Stannane
51	SiH₅⁺	Silane, protonated
52	N	Nitrogen atom	⁴S	K_h
53	P	Phosphorus atom	⁴S	K_h
54	V⁺	Vanadium atom cation	⁵D	K_h
55	As	Arsenic atomic	⁴S	K_h
56	As^-	Arsenic anion	³P	K_h
57	As⁺	Arsenic cation	³P	K_h
58	Sb	Antimony atom
59	PH	phosphorus monohydride	³Σ^-	C_∞v
60	AsH	Arsenic monohydride	³Σ	C_∞v
61	SbH	Antimony monohydride
62	NH₂	Amino radical	²B₁	C_2v
63	NH₂⁺	Amino cation	³B₁	C_2v
64	NH₂⁺	Amino cation	¹A₁	C_2v
65	NH₃	Ammonia	¹A₁	C_3v
66	PH₃	Phosphine	¹A₁	C_3v
67	PH₃⁺	Phosphine cation	²A₁	C_3v
68	AsH₃	Arsine	¹A₁	C_3v
69	AsH₃⁺	Arsine cation	²A₁	C_3v
70	SbH₃	Stibine
71	AsH₄⁺	Arsonium
72	NH₄	Ammonium radical
73	NH₄⁺	ammonium cation	¹A₁	T_d
74	PH₄	Phosphoranyl radical
75	PH₄⁺	phosphonium cation
76	O	Oxygen atom	³S	K_h
77	S	Sulfur atom
78	Se	Selenium atom	³P	K_h
79	Se^-	Selenium atom anion	²P	K_h
80	Se⁺	Selenium atom cation	⁴S	K_h
81	Te	Tellurium atom
82	Te⁺	Tellurium atom cation
83	OH	Hydroxyl radical	²Π	C_∞v
84	OH^-	hydroxide anion	¹Σ	C_∞v
85	OH⁺	hydoxyl cation	³Σ	C_∞v
86	HS^-	mercapto anion	¹Σ	C_∞v
87	HS⁺	sulfur monohydride cation	³Σ	C_∞v
88	CrH	Chromium hydride	⁶Σ	C_∞v
89	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
90	HSe	Selenium monohydride	²Π	C_∞v
91	HSe^-	selenium monohydride anion	¹Σ	C_∞v
92	HSe⁺	selenium monohydride cation	³Σ	C_∞v
93	TeH	Telluryl radical
94	H₂O	Water	¹A₁	C_2v
95	H₂O^-	water anion	²A₁	C_2v
96	H₂O^-	water anion	²A^'	C_s
97	H₂O⁺	water cation	²B₁	C_2v
98	HDO	Water-d1	¹A₁	C_2v
99	H₂S	Hydrogen sulfide	¹A₁	C_2v
100	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
101	H₂Se	Hydrogen selenide	¹A₁	C_2v
102	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
103	H₂Te	Hydrogen Telluride
104	H₃O⁺	hydronium cation	¹A₁	C_3v
105	H₃S⁺	Sulfonium cation	¹A₁	C_3v
106	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
107	F	Fluorine atom	²P	K_h
108	F^-	Fluorine atom anion	¹S	K_h
109	F⁺	Fluorine atom cation	³S	K_h
110	F⁺	Fluorine atom cation	¹D	K_h
111	Cl	Chlorine atom	²P	K_h
112	Cl^-	Chlorine atom anion	¹S	K_h
113	Cl⁺	Chlorine atom cation	³P	K_h
114	Cl⁺	Chlorine atom cation	¹D	K_h
115	Br	Bromine atom	²P	K_h
116	Br^-	Bromine atom anion	¹S	K_h
117	Br⁺	Bromine atom cation	³P	K_h
118	HF	Hydrogen fluoride	¹Σ	C_∞v
119	HF^-	hydrogen fluoride anion	²Σ	C_∞v
120	HF⁺	hydrogen fluoride cation	²Π	C_∞v
121	HCl	Hydrogen chloride	¹Σ	C_∞v
122	HCl^-	hydrogen chloride anion	²Σ	C_∞v
123	HCl⁺	hydrogen chloride cation	²Π	C_∞v
124	HBr	hydrogen bromide	¹Σ	C_∞v
125	HBr^-	hydrogen bromide anion	²Σ	C_∞v
126	HBr⁺	hydrogen bromide cation	²Π	C_∞v
127	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
128	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
129	Ne	Neon atom
130	Kr	Krypton atom	¹S	K_h
131	Kr⁺	Krypton cation	²P	K_h
132	Xe	Xenon atom	¹S	K_h
133	HeLi⁺	Helium Lithium cation
134	ArH⁺	Argon hydride cation	¹Σ	C_∞v
135	KrH⁺	Protonated Krypton	¹Σ	C_∞v
136	XeH⁺	Xenon, protonated	¹Σ	C_∞v
137	NaLi	lithium sodium	¹Σ	C_∞v
138	Na₂	Sodium diatomic	¹Σ_g	D_∞h
139	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
140	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
141	LiAl	Lithium Aluminum
142	NaAl	Sodium aluminum	¹Σ	C_∞v
143	HBBH	Diborane(2)	³Σ_G	D_∞h
144	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
145	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
146	B₂H₆	Diborane	¹A_g	D_2h
147	B₂H₆⁺	Diborane cation
148	CaC	Calcium monocarbide
149	BSi	Boron silicide	⁴Σ	C_∞v
150	BSi	Boron silicide	²Σ	C_∞v
151	GeC	Germanium monocarbide	¹Σ	C_∞v
152	SiGe	Silicon Germanium
153	C₂H	Ethynyl radical	²Σ	C_∞v
154	C₂H^-	Ethynyl anion	¹Σ	C_∞v
155	C₂H₂	Acetylene	¹Σ_g	D_∞h
156	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
157	C₂H₂⁺	acetylene cation
158	H₂CC^-	vinylidene anion
159	HCCH^-	acetylene anion
160	HCCH^-	acetylene anion
161	Si₂H₂	disilyne
162	Si₂H₂	disilyne
163	Si₂H₂	disilyne
164	Si₂H₂	disilyne
165	CH₃Li	methyl lithium	¹A₁	C_3v
166	C₂H₃	vinyl	²A^'	C_s
167	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
168	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
169	C₂H₄	Ethylene	¹A_g	D_2h
170	C₂H₄⁺	Ethylene cation	²B₃	D₂
171	Si₂H₄	Disilene
172	Si₂H₄	Disilene
173	Si₂H₄	Disilene
174	C₂H₅	Ethyl radical	²A^'	C_s
175	C₂H₆	Ethane	¹A_1g	D_3d
176	Si₂H₆	disilane	¹E_u	D_3d
177	LiN	Lithium Nitride	³Σ	C_∞v
178	LiP	Lithium monophosphide
179	LiP	Lithium monophosphide
180	MgN	Magnesium Nitride
181	MgN	Magnesium Nitride
182	GaAs	Gallium arsenide	³Π
183	GaAs	Gallium arsenide	¹Σ
184	CN	Cyano radical	²Σ	C_∞v
185	SiP	Silicon monophosphide	²Π	C_∞v
186	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
187	N₂	Nitrogen diatomic
188	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
189	PN	Phosphorus mononitride	¹Σ	C_∞v
190	HCN	Hydrogen cyanide	¹Σ	C_∞v
191	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
192	HNC⁺	hydrogen isocyanide cation
193	HCP⁺	Phosphaethyne cation
194	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
195	LiNH₂	lithium amide
196	HBNH	Boranimine	¹Σ	C_∞v
197	H₂NN	Isodiazene
198	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
199	CH₂NH	Methanimine	¹A^'	C_s
200	CH₂NH⁺	Methanimine cation
201	CHNH₂	aminomethylene
202	CHNH₂⁺	Aminocarbene cation
203	BH₂NH₂	Boranamine
204	N₂H₄	Hydrazine	¹A	C₂
205	CH₃NH₂	methyl amine	¹A^'	C_s
206	SiH₃NH₂	Silane, amino
207	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
208	BH₃PH₃	borane phosphine
209	BH₃NH₃	borane ammonia	¹A₁	C_3v
210	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
211	N₂H₇⁺	ammonia ammonium dimer
212	LiSe	Lithium monoselenide
213	CaO	Calcium monoxide	¹Σ	C_∞v
214	CaS	Calcium sulfide	¹Σ	C_∞v
215	BO	boron monoxide	²Σ	C_∞v
216	GaO	Gallium monoxide	²Σ	C_∞v
217	GaS	Gallium monosulfide
218	CO	Carbon monoxide	¹Σ	C_∞v
219	CO^-	carbon monoxide anion	²Π	C_∞v
220	CO⁺	carbon monoxide cation	²Σ	C_∞v
221	SiO	Silicon monoxide	¹Σ	C_∞v
222	SiS	silicon monosulfide	¹Σ	C_∞v
223	CSe	Carbon monoselenide	¹Σ	C_∞v
224	GeO	Germanium monoxide	¹Σ	C_∞v
225	SiSe	Silicon Monoselenide
226	SiSe⁺	Silicon Monoselenide cation
227	GeSe	Germanium monoselenide
228	NO	Nitric oxide	²Π	C_∞v
229	NO^-	nitric oxide anion	³Σ	C_∞v
230	NO⁺	nitric oxide cation	¹Σ	C_∞v
231	PO	Phosphorus monoxide	²Π	C_∞v
232	PS	phosphorus sulfide	²Σ	C_∞v
233	NSe	Nitrogen monoselenide	²Π	C_∞v
234	AsS	Arsenic monosulfide	²Π	C_∞v
235	PSe	Phosphorus monoselenide	²Π	C_∞v
236	AsSe	Arsenic monoselenide	²Π	C_∞v
237	O₂	Oxygen diatomic	³Σ_g	D_∞h
238	O₂^-	oxygen diatomic anion	²Π	D_∞h
239	O₂^--	dioxygen dianion
240	SO	Sulfur monoxide	³Σ	C_∞v
241	SO	Sulfur monoxide	¹Σ	C_∞v
242	SO⁺	sulfur monoxide cation	²Π	C_∞v
243	S₂	Sulfur diatomic	³Σ_g	D_∞h
244	SeO	Selenium monoxide	³Σ	C_∞v
245	TeO	Tellurium monoxide
246	Se₂	Selenium diatomic	³Σ_g	D_∞h
247	Te₂	Tellurium diatomic
248	LiOH	lithium hydroxide	¹Σ	C_∞v
249	KOH	Potassium hydroxide	¹Σ	C_∞v
250	BeOH	beryllium monohydroxide	²A^'	C_s
251	HBO	Boron hydride oxide	¹Σ	C_∞v
252	HBS	hydrogen boron sulfide	¹Σ	C_∞v
253	COH	Hydroxymethylidyne
254	HCO	Formyl radical	²A^'	C_s
255	HCO^-	formyl anion	¹A^'	C_s
256	HCO⁺	Formyl cation	¹Σ	C_∞v
257	HNO	Nitrosyl hydride	¹A^'	C_s
258	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
259	HO₂⁺	Hydroperoxy cation	³A^"	C_s
260	HSO⁺	Sulfur Monoxide, S-protonated
261	SOH	Sulfur Hydroxide
262	SOH⁺	Sulfur Monoxide, protonated
263	H₂CO	Formaldehyde	¹A₁	C_2v
264	H₂CO^-	formaldehyde anion	²A^'	C_s
265	H₂CO^-	formaldehyde anion
266	H₂CO⁺	formaldehyde cation	²B₂	C_2v
267	H₂CS	Thioformaldehyde	¹A₁	C_2v
268	H₂CS^-	thioformaldehyde anion
269	H₂CS^-	thioformaldehyde anion
270	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
271	H₂CSe	Selenoformaldehyde
272	H₂O₂	Hydrogen peroxide	¹A	C₂
273	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
274	H₂OO	water oxide
275	HOSH	hydrogen thioperoxide
276	H₂S₂	Disulfane	¹A	C₂
277	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
278	H₂Se₂	hydrogen diselenide
279	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
280	CH₃O^-	methoxy anion	¹A₁	C_3v
281	NH₂OH	hydroxylamine	¹A^'	C_s
282	NH₂OH⁺	Hydroxylamine cation
283	NH₂SH	Thiohydroxylamine
284	NH₂SH	Thiohydroxylamine
285	NH₃S	sulfidoazane
286	CH₃OH	Methyl alcohol	¹A^'	C_s
287	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
288	CH₃SH	Methanethiol	¹A^'	C_s
289	SiH₃OH	silanol
290	NH₂OH₂⁺	protonated hydroxylamine
291	NH₃OH⁺	N-protonated hydroxylamine
292	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
293	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
294	LiF	lithium fluoride	¹Σ	C_∞v
295	LiCl	lithium chloride	¹Σ	C_∞v
296	NaF⁺	sodium fluoride cation	²Σ	C_∞v
297	LiBr	Lithium Bromide	¹Σ	C_∞v
298	LiI	Lithium Iodide
299	NaI	Sodium Iodide
300	LiF⁺	lithium fluoride cation	²Π	C_∞v
301	CaBr	Calcium monobromide
302	BF	Boron monofluoride	¹Σ	C_∞v
303	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
304	GaF	Gallium monofluoride	¹Σ	C_∞v
305	AlBr	Aluminum monobromide
306	GaCl	Gallium monochloride	¹Σ_G	C_∞v
307	AlI	Aluminum monoiodide
308	GaBr	Gallium monobromide
309	CF	Fluoromethylidyne	²Π	C_∞v
310	SiCl	Clorosilylidyne	²Π	C_∞v
311	CBr	Carbon monobromide	²Π	C_∞v
312	GeF	Germanium monofluoride	²Π	C_∞v
313	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
314	GeCl	Germanium monochloride	²Π	C_∞v
315	GeCl⁺	Germanium monochloride cation
316	SiBr	Silicon monobromide	²Π	C_∞v
317	SiBr⁺	Silicon monobromide cation
318	NCl	nitrogen monochloride	³Σ	C_∞v
319	AsCl	Arsenic monochloride	³Σ	C_∞v
320	PBr	Phosphorus monobromide
321	ClO	Monochlorine monoxide	²Π	C_∞v
322	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
323	SF	Monosulfur monofluoride	²Π	C_∞v
324	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
325	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
326	BrO	Bromine monoxide	²Π	C_∞v
327	BrO⁺	Bromine monoxide cation
328	SBr	Sulfur monobromide radical
329	SBr⁺	Sulfur monobromide cation
330	SeCl	Selenium monochloride	²Π	C_∞v
331	SeBr	Selenium monobromide
332	BrCl	Bromine monochloride	¹Σ	C_∞v
333	F₂	Fluorine diatomic	¹Σ_g	D_∞h
334	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
335	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
336	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
337	ClF⁺	clorine monofluoride cation	²Π	C_∞v
338	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
339	BrF	Bromine monofluoride	¹Σ	C_∞v
340	Br₂	Bromine diatomic	¹Σ_g	D_∞h
341	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
342	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
343	HCF	Fluoromethylene	¹A^'	C_s
344	HCF	Fluoromethylene	³A^"	C_s
345	HSiF	fluorosilylene
346	HSiCl	Chlorosilylene
347	HSiBr	monobromosilylene
348	HOF	Hypofluorous acid	¹A^'	C_s
349	HOCl	hypochlorous acid	¹A^'	C_s
350	HOCl⁺	hypochlorous acid cation
351	HOI	Hypoiodous acid
352	F₂H⁺	Fluorine, protonated	¹A^'	C_s
353	ClFH⁺	Chlorine fluoride, F-protonated
354	FClH⁺	Chlorine fluoride, Cl-protonated
355	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
356	CH₂Br	bromomethyl radical
357	CH₂F	fluoromethyl radical	²A	C_s
358	CH₂F⁺	fluoromethyl cation
359	CH₂Cl⁺	chloromethyl cation
360	CH₂Cl	chloromethyl radical	²A^'	C_s
361	CH₂Cl	chloromethyl radical	²B₁	C_2v
362	NH₂Cl	chloramine	¹A^'	C_s
363	CH₃F⁺	methyl fluoride cation
364	CH₃F	Methyl fluoride	¹A₁	C_3v
365	CH₃Cl	Methyl chloride	¹A₁	C_3v
366	CH₃Cl⁺	Methyl chloride cation
367	SiH₃F	monofluorosilane	¹A₁	C_3v
368	SiH₃Cl	chlorosilane	¹A₁	C₁
369	CH₃Br	methyl bromide	¹A₁	C_3v
370	GeH₃F	monofluorogermane
371	GeH₃Cl	monochlorogermane
372	SiH₃Br	bromosilane	¹A₁	C_3v
373	SiH₃I	Silyl Iodide
374	NH₃Cl⁺	protonated monochloroammonia
375	CH₃ClH⁺	methyl chloride, protonated
376	NH₄Cl	Ammonium chloride
377	LiNe⁺	Lithium Neon cation
378	Ar₂	Argon diatomic	¹S_g	D_∞h
379	C₃	carbon trimer	¹Σ_g	D_∞h
380	C₃	carbon trimer	¹A₁	C_2v
381	SiC₂	Silicon dicarbide
382	C₃H₄	cyclopropene	¹A₁	C_2v
383	CH₂CCH₂	allene	¹A₁	D_2d
384	CH₃CCH	propyne	¹A^'	C_3v
385	C₃H₆	Cyclopropane	¹A₁^'	D_3h
386	CH₂CHCH₃	Propene	¹A^'	C_s
387	C₃H₇	n-Propyl radical	²A^"	C₁
388	C₃H₇⁺	cyclopropane, protonated
389	CH₃CHCH₃	Isopropyl radical	²A	C₂
390	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
391	C₃H₈	Propane	¹A₁	C_2v
392	Si₃H₈	trisilane
393	LiCN	lithium cyanide	¹Σ	C*V LiCN
394	KCN	Potassium cyanide	¹Σ	C_∞v
395	KCN	Potassium cyanide	¹Σ	C_∞v
396	KCN	Potassium cyanide	¹A^'	C_s
397	ZnCN	Zinc monocyanide	²Σ	C_∞v
398	ZnNC	Zinc isocyanide	²Σ	C_∞v
399	AlCN	Aluminum monocyanide
400	AlNC	Aluminum isocyanide
401	CNN	Diazocarbene
402	N₃	azide radical	²Π_g	D_∞h
403	N₃⁺	azide cation	³Σ	C_∞v
404	HN₃	hydrogen azide	¹A^'	C_s
405	HN₃⁺	Hydrazoic acid cation
406	HNCNH	diiminomethane	¹A	C₂
407	HNNNH⁺	1,2-Triazadienium
408	NH₂NN⁺	hydrazoic acid, protonated
409	CH₃CN	Acetonitrile	¹A₁	C_3v
410	CH₃CN^-	acetonitrile anion	²E	C_3v
411	CH₃CN^-	acetonitrile anion	²A^'	C_s
412	CHNCH₂	2H-Azirine
413	CHNHCH	1H-Azirine
414	H₂CCNH	Ethenimine
415	H₂CNCH	methyleneaminomethylene
416	HCCNH₂	Ethynamine
417	HCNCH₂⁺	2H-Azirine cation
418	NH₂CNH⁺	cyanamide, cn protonated
419	NH₃CN⁺	cyanamide, amine protonated
420	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
421	CH₃CH₂NH₂	Ethylamine
422	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
423	Li₂O	dilithium oxide	¹Σ_g	D_∞h
424	Na₂O	disodium monoxide	¹Σ_g	Linear
425	Na₂O	disodium monoxide	¹A₁	C_2v
426	Na₂S	Sodium sulfide
427	Na₂S	Sodium sulfide
428	LiO₂	Lithium dioxide
429	NaO₂	Sodium superoxide
430	NCO	isocyanato radical	²Π	C_∞v
431	N₂O	Nitrous oxide	¹Σ	C_∞v
432	CO₂	Carbon dioxide	¹Σ_g	D_∞h
433	OCS	Carbonyl sulfide	¹Σ	C_∞v
434	CS₂	Carbon disulfide	¹Σ_g	D_∞h
435	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
436	OCSe	Carbonyl selenide	¹Σ	C_∞v
437	SCSe	Carbon sulfide selenide
438	SCTe	Carbon sulfide Telluride
439	NO₂	Nitrogen dioxide	²A₁	C_2v
440	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
441	NSO	sulfinyl amidogen
442	SNO	Nitrogen oxide sulfide
443	O₃	Ozone	¹A₁	C_s
444	SO₂	Sulfur dioxide	¹A₁	C_2v
445	SSO	Disulfur monoxide	¹A^'	C_s
446	S₃	Sulfur trimer	¹A₁	C_2v
447	S₃	Sulfur trimer
448	SeO₂	Selenium dioxide	¹A₁	C_2v
449	TeO₂	Tellurium Dioxide
450	HCCO	ketenyl radical	²Π	C_∞v
451	HCCO	ketenyl radical	²A^"	C_s
452	HCNO	fulminic acid	¹Σ	C_∞v
453	HNCS	Isothiocyanic acid
454	HNCS	Isothiocyanic acid
455	HSCN	thiocyanic acid	¹A^'	C_s
456	HOCO	Hydrocarboxyl radical	¹A^'	cis
457	HOCO	Hydrocarboxyl radical	¹A^'	trans
458	O₃H⁺	protonated ozone	¹A^'	C_s
459	O₃H⁺	protonated ozone
460	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
461	C₂H₂O	Oxirene	¹A₁	C_2v
462	CH₂CO	Ketene	¹A₁	C_2v
463	CH₂CS	Thioketene
464	Be(OH)₂	Beryllium hydroxide
465	Be(OH)₂	Beryllium hydroxide
466	Be(OH)₂	Beryllium hydroxide
467	H₂COO	Dioxymethyl radical	²A^'	C_s
468	H₂COO⁺	dioxymethyl cation	²A^'	C_s
469	HCOOH	Formic acid	¹A^'	C_s
470	HCOOH	Formic acid
471	BH₃CO	Borane carbonyl	¹A₁	C_3v
472	CH₂COH⁺	ketene, protonated
473	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
474	CHSNH₂	thioformamide
475	NHCHSH	Methanimidothioic acid
476	C₂H₄O	Ethylene oxide	¹A₁	C_2v
477	C₂H₄O⁺	ethylene oxide cation
478	CH₃CHO	Acetaldehyde	¹A^'	C_s
479	CH₃CHO⁺	acetaldehyde cation
480	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
481	C₂H₄S	Thiirane	¹A₁	C_2v
482	CH₂CHSH	Ethenethiol
483	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
484	NH₂CHOH⁺	Formamide, O-protonated
485	CH₃SSH	Hydrogen methyl disulfide
486	HSCH₂SH	Methanedithiol
487	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
488	NH₂CH₂OH	aminomethanol
489	CH₃CH₂OH	Ethanol	¹A^'	C_s
490	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
491	CH₃CH₂SH	ethanethiol	¹A^'	C_s
492	CH₃CH₂SH	ethanethiol	¹A	C₁
493	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
494	CH₃SCH₃⁺	dimethyl sulfide cation
495	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
496	CNF	iso cyanogen fluoride	¹Σ	C_∞v
497	BrCN	Cyanogen bromide	¹Σ	C_∞v
498	ICN	Cyanogen iodide	¹Σ	C_∞v
499	FBO	Boron monofluoride monoxide
500	BeBr₂	Beryllium bromide

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

Tin atom

Sn⁺

Tin cation

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

SnH₄

Stannane

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

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

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

SbH₃

Stibine

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

Tellurium atom

Te⁺

Tellurium atom cation

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

TeH

Telluryl radical

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

100

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

101

H₂Se

Hydrogen selenide

¹A₁

C_2v

102

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

103

H₂Te

Hydrogen Telluride

104

H₃O⁺

hydronium cation

¹A₁

C_3v

105

H₃S⁺

Sulfonium cation

¹A₁

C_3v

106

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

107

Fluorine atom

²P

K_h

108

F^-

Fluorine atom anion

¹S

K_h

109

F⁺

Fluorine atom cation

³S

K_h

110

F⁺

Fluorine atom cation

¹D

K_h

111

Chlorine atom

²P

K_h

112

Cl^-

Chlorine atom anion

¹S

K_h

113

Cl⁺

Chlorine atom cation

³P

K_h

114

Cl⁺

Chlorine atom cation

¹D

K_h

115

Bromine atom

²P

K_h

116

Br^-

Bromine atom anion

¹S

K_h

117

Br⁺

Bromine atom cation

³P

K_h

118

Hydrogen fluoride

¹Σ

C_∞v

119

HF^-

hydrogen fluoride anion

²Σ

C_∞v

120

HF⁺

hydrogen fluoride cation

²Π

C_∞v

121

HCl

Hydrogen chloride

¹Σ

C_∞v

122

HCl^-

hydrogen chloride anion

²Σ

C_∞v

123

HCl⁺

hydrogen chloride cation

²Π

C_∞v

124

HBr

hydrogen bromide

¹Σ

C_∞v

125

HBr^-

hydrogen bromide anion

²Σ

C_∞v

126

HBr⁺

hydrogen bromide cation

²Π

C_∞v

127

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

128

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

129

Neon atom

130

Krypton atom

¹S

K_h

131

Kr⁺

Krypton cation

²P

K_h

132

Xenon atom

¹S

K_h

133

HeLi⁺

Helium Lithium cation

134

ArH⁺

Argon hydride cation

¹Σ

C_∞v

135

KrH⁺

Protonated Krypton

¹Σ

C_∞v

136

XeH⁺

Xenon, protonated

¹Σ

C_∞v

137

NaLi

lithium sodium

¹Σ

C_∞v

138

Na₂

Sodium diatomic

¹Σ_g

D_∞h

139

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

140

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

141

LiAl

Lithium Aluminum

142

NaAl

Sodium aluminum

¹Σ

C_∞v

143

HBBH

Diborane(2)

³Σ_G

D_∞h

144

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

145

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

146

B₂H₆

Diborane

¹A_g

D_2h

147

B₂H₆⁺

Diborane cation

148

CaC

Calcium monocarbide

149

BSi

Boron silicide

⁴Σ

C_∞v

150

BSi

Boron silicide

²Σ

C_∞v

151

GeC

Germanium monocarbide

¹Σ

C_∞v

152

SiGe

Silicon Germanium

153

C₂H

Ethynyl radical

²Σ

C_∞v

154

C₂H^-

Ethynyl anion

¹Σ

C_∞v

155

C₂H₂

Acetylene

¹Σ_g

D_∞h

156

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

157

C₂H₂⁺

acetylene cation

158

H₂CC^-

vinylidene anion

159

HCCH^-

acetylene anion

160

HCCH^-

acetylene anion

161

Si₂H₂

disilyne

162

Si₂H₂

disilyne

163

Si₂H₂

disilyne

164

Si₂H₂

disilyne

165

CH₃Li

methyl lithium

¹A₁

C_3v

166

C₂H₃

vinyl

²A^'

C_s

167

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

168

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

169

C₂H₄

Ethylene

¹A_g

D_2h

170

C₂H₄⁺

Ethylene cation

²B₃

D₂

171

Si₂H₄

Disilene

172

Si₂H₄

Disilene

173

Si₂H₄

Disilene

174

C₂H₅

Ethyl radical

²A^'

C_s

175

C₂H₆

Ethane

¹A_1g

D_3d

176

Si₂H₆

disilane

¹E_u

D_3d

177

LiN

Lithium Nitride

³Σ

C_∞v

178

LiP

Lithium monophosphide

179

LiP

Lithium monophosphide

180

MgN

Magnesium Nitride

181

MgN

Magnesium Nitride

182

GaAs

Gallium arsenide

³Π

183

GaAs

Gallium arsenide

¹Σ

184

Cyano radical

²Σ

C_∞v

185

SiP

Silicon monophosphide

²Π

C_∞v

186

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

187

N₂

Nitrogen diatomic

188

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

189

Phosphorus mononitride

¹Σ

C_∞v

190

HCN

Hydrogen cyanide

¹Σ

C_∞v

191

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

192

HNC⁺

hydrogen isocyanide cation

193

HCP⁺

Phosphaethyne cation

194

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

195

LiNH₂

lithium amide

196

HBNH

Boranimine

¹Σ

C_∞v

197

H₂NN

Isodiazene

198

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

199

CH₂NH

Methanimine

¹A^'

C_s

200

CH₂NH⁺

Methanimine cation

201

CHNH₂

aminomethylene

202

CHNH₂⁺

Aminocarbene cation

203

BH₂NH₂

Boranamine

204

N₂H₄

Hydrazine

¹A

C₂

205

CH₃NH₂

methyl amine

¹A^'

C_s

206

SiH₃NH₂

Silane, amino

207

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

208

BH₃PH₃

borane phosphine

209

BH₃NH₃

borane ammonia

¹A₁

C_3v

210

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

211

N₂H₇⁺

ammonia ammonium dimer

212

LiSe

Lithium monoselenide

213

CaO

Calcium monoxide

¹Σ

C_∞v

214

CaS

Calcium sulfide

¹Σ

C_∞v

215

boron monoxide

²Σ

C_∞v

216

GaO

Gallium monoxide

²Σ

C_∞v

217

GaS

Gallium monosulfide

218

Carbon monoxide

¹Σ

C_∞v

219

CO^-

carbon monoxide anion

²Π

C_∞v

220

CO⁺

carbon monoxide cation

²Σ

C_∞v

221

SiO

Silicon monoxide

¹Σ

C_∞v

222

SiS

silicon monosulfide

¹Σ

C_∞v

223

CSe

Carbon monoselenide

¹Σ

C_∞v

224

GeO

Germanium monoxide

¹Σ

C_∞v

225

SiSe

Silicon Monoselenide

226

SiSe⁺

Silicon Monoselenide cation

227

GeSe

Germanium monoselenide

228

Nitric oxide

²Π

C_∞v

229

NO^-

nitric oxide anion

³Σ

C_∞v

230

NO⁺

nitric oxide cation

¹Σ

C_∞v

231

Phosphorus monoxide

²Π

C_∞v

232

phosphorus sulfide

²Σ

C_∞v

233

NSe

Nitrogen monoselenide

²Π

C_∞v

234

AsS

Arsenic monosulfide

²Π

C_∞v

235

PSe

Phosphorus monoselenide

²Π

C_∞v

236

AsSe

Arsenic monoselenide

²Π

C_∞v

237

O₂

Oxygen diatomic

³Σ_g

D_∞h

238

O₂^-

oxygen diatomic anion

²Π

D_∞h

239

O₂^--

dioxygen dianion

240

Sulfur monoxide

³Σ

C_∞v

241

Sulfur monoxide

¹Σ

C_∞v

242

SO⁺

sulfur monoxide cation

²Π

C_∞v

243

S₂

Sulfur diatomic

³Σ_g

D_∞h

244

SeO

Selenium monoxide

³Σ

C_∞v

245

TeO

Tellurium monoxide

246

Se₂

Selenium diatomic

³Σ_g

D_∞h

247

Te₂

Tellurium diatomic

248

LiOH

lithium hydroxide

¹Σ

C_∞v

249

KOH

Potassium hydroxide

¹Σ

C_∞v

250

BeOH

beryllium monohydroxide

²A^'

C_s

251

HBO

Boron hydride oxide

¹Σ

C_∞v

252

HBS

hydrogen boron sulfide

¹Σ

C_∞v

253

COH

Hydroxymethylidyne

254

HCO

Formyl radical

²A^'

C_s

255

HCO^-

formyl anion

¹A^'

C_s

256

HCO⁺

Formyl cation

¹Σ

C_∞v

257

HNO

Nitrosyl hydride

¹A^'

C_s

258

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

259

HO₂⁺

Hydroperoxy cation

³A^"

C_s

260

HSO⁺

Sulfur Monoxide, S-protonated

261

SOH

Sulfur Hydroxide

262

SOH⁺

Sulfur Monoxide, protonated

263

H₂CO

Formaldehyde

¹A₁

C_2v

264

H₂CO^-

formaldehyde anion

²A^'

C_s

265

H₂CO^-

formaldehyde anion

266

H₂CO⁺

formaldehyde cation

²B₂

C_2v

267

H₂CS

Thioformaldehyde

¹A₁

C_2v

268

H₂CS^-

thioformaldehyde anion

269

H₂CS^-

thioformaldehyde anion

270

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

271

H₂CSe

Selenoformaldehyde

272

H₂O₂

Hydrogen peroxide

¹A

C₂

273

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

274

H₂OO

water oxide

275

HOSH

hydrogen thioperoxide

276

H₂S₂

Disulfane

¹A

C₂

277

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

278

H₂Se₂

hydrogen diselenide

279

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

280

CH₃O^-

methoxy anion

¹A₁

C_3v

281

NH₂OH

hydroxylamine

¹A^'

C_s

282

NH₂OH⁺

Hydroxylamine cation

283

NH₂SH

Thiohydroxylamine

284

NH₂SH

Thiohydroxylamine

285

NH₃S

sulfidoazane

286

CH₃OH

Methyl alcohol

¹A^'

C_s

287

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

288

CH₃SH

Methanethiol

¹A^'

C_s

289

SiH₃OH

silanol

290

NH₂OH₂⁺

protonated hydroxylamine

291

NH₃OH⁺

N-protonated hydroxylamine

292

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

293

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

294

LiF

lithium fluoride

¹Σ

C_∞v

295

LiCl

lithium chloride

¹Σ

C_∞v

296

NaF⁺

sodium fluoride cation

²Σ

C_∞v

297

LiBr

Lithium Bromide

¹Σ

C_∞v

298

LiI

Lithium Iodide

299

NaI

Sodium Iodide

300

LiF⁺

lithium fluoride cation

²Π

C_∞v

301

CaBr

Calcium monobromide

302

Boron monofluoride

¹Σ

C_∞v

303

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

304

GaF

Gallium monofluoride

¹Σ

C_∞v

305

AlBr

Aluminum monobromide

306

GaCl

Gallium monochloride

¹Σ_G

C_∞v

307

AlI

Aluminum monoiodide

308

GaBr

Gallium monobromide

309

Fluoromethylidyne

²Π

C_∞v

310

SiCl

Clorosilylidyne

²Π

C_∞v

311

CBr

Carbon monobromide

²Π

C_∞v

312

GeF

Germanium monofluoride

²Π

C_∞v

313

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

314

GeCl

Germanium monochloride

²Π

C_∞v

315

GeCl⁺

Germanium monochloride cation

316

SiBr

Silicon monobromide

²Π

C_∞v

317

SiBr⁺

Silicon monobromide cation

318

NCl

nitrogen monochloride

³Σ

C_∞v

319

AsCl

Arsenic monochloride

³Σ

C_∞v

320

PBr

Phosphorus monobromide

321

ClO

Monochlorine monoxide

²Π

C_∞v

322

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

323

Monosulfur monofluoride

²Π

C_∞v

324

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

325

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

326

BrO

Bromine monoxide

²Π

C_∞v

327

BrO⁺

Bromine monoxide cation

328

SBr

Sulfur monobromide radical

329

SBr⁺

Sulfur monobromide cation

330

SeCl

Selenium monochloride

²Π

C_∞v

331

SeBr

Selenium monobromide

332

BrCl

Bromine monochloride

¹Σ

C_∞v

333

F₂

Fluorine diatomic

¹Σ_g

D_∞h

334

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

335

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

336

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

337

ClF⁺

clorine monofluoride cation

²Π

C_∞v

338

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

339

BrF

Bromine monofluoride

¹Σ

C_∞v

340

Br₂

Bromine diatomic

¹Σ_g

D_∞h

341

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

342

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

343

HCF

Fluoromethylene

¹A^'

C_s

344

HCF

Fluoromethylene

³A^"

C_s

345

HSiF

fluorosilylene

346

HSiCl

Chlorosilylene

347

HSiBr

monobromosilylene

348

HOF

Hypofluorous acid

¹A^'

C_s

349

HOCl

hypochlorous acid

¹A^'

C_s

350

HOCl⁺

hypochlorous acid cation

351

HOI

Hypoiodous acid

352

F₂H⁺

Fluorine, protonated

¹A^'

C_s

353

ClFH⁺

Chlorine fluoride, F-protonated

354

FClH⁺

Chlorine fluoride, Cl-protonated

355

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

356

CH₂Br

bromomethyl radical

357

CH₂F

fluoromethyl radical

²A

C_s

358

CH₂F⁺

fluoromethyl cation

359

CH₂Cl⁺

chloromethyl cation

360

CH₂Cl

chloromethyl radical

²A^'

C_s

361

CH₂Cl

chloromethyl radical

²B₁

C_2v

362

NH₂Cl

chloramine

¹A^'

C_s

363

CH₃F⁺

methyl fluoride cation

364

CH₃F

Methyl fluoride

¹A₁

C_3v

365

CH₃Cl

Methyl chloride

¹A₁

C_3v

366

CH₃Cl⁺

Methyl chloride cation

367

SiH₃F

monofluorosilane

¹A₁

C_3v

368

SiH₃Cl

chlorosilane

¹A₁

C₁

369

CH₃Br

methyl bromide

¹A₁

C_3v

370

GeH₃F

monofluorogermane

371

GeH₃Cl

monochlorogermane

372

SiH₃Br

bromosilane

¹A₁

C_3v

373

SiH₃I

Silyl Iodide

374

NH₃Cl⁺

protonated monochloroammonia

375

CH₃ClH⁺

methyl chloride, protonated

376

NH₄Cl

Ammonium chloride

377

LiNe⁺

Lithium Neon cation

378

Ar₂

Argon diatomic

¹S_g

D_∞h

379

C₃

carbon trimer

¹Σ_g

D_∞h

380

C₃

carbon trimer

¹A₁

C_2v

381

SiC₂

Silicon dicarbide

382

C₃H₄

cyclopropene

¹A₁

C_2v

383

CH₂CCH₂

allene

¹A₁

D_2d

384

CH₃CCH

propyne

¹A^'

C_3v

385

C₃H₆

Cyclopropane

¹A₁^'

D_3h

386

CH₂CHCH₃

Propene

¹A^'

C_s

387

C₃H₇

n-Propyl radical

²A^"

C₁

388

C₃H₇⁺

cyclopropane, protonated

389

CH₃CHCH₃

Isopropyl radical

²A

C₂

390

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

391

C₃H₈

Propane

¹A₁

C_2v

392

Si₃H₈

trisilane

393

LiCN

lithium cyanide

¹Σ

C*V LiCN

394

KCN

Potassium cyanide

¹Σ

C_∞v

395

KCN

Potassium cyanide

¹Σ

C_∞v

396

KCN

Potassium cyanide

¹A^'

C_s

397

ZnCN

Zinc monocyanide

²Σ

C_∞v

398

ZnNC

Zinc isocyanide

²Σ

C_∞v

399

AlCN

Aluminum monocyanide

400

AlNC

Aluminum isocyanide

401

CNN

Diazocarbene

402

N₃

azide radical

²Π_g

D_∞h

403

N₃⁺

azide cation

³Σ

C_∞v

404

HN₃

hydrogen azide

¹A^'

C_s

405

HN₃⁺

Hydrazoic acid cation

406

HNCNH

diiminomethane

¹A

C₂

407

HNNNH⁺

1,2-Triazadienium

408

NH₂NN⁺

hydrazoic acid, protonated

409

CH₃CN

Acetonitrile

¹A₁

C_3v

410

CH₃CN^-

acetonitrile anion

²E

C_3v

411

CH₃CN^-

acetonitrile anion

²A^'

C_s

412

CHNCH₂

2H-Azirine

413

CHNHCH

1H-Azirine

414

H₂CCNH

Ethenimine

415

H₂CNCH

methyleneaminomethylene

416

HCCNH₂

Ethynamine

417

HCNCH₂⁺

2H-Azirine cation

418

NH₂CNH⁺

cyanamide, cn protonated

419

NH₃CN⁺

cyanamide, amine protonated

420

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

421

CH₃CH₂NH₂

Ethylamine

422

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

423

Li₂O

dilithium oxide

¹Σ_g

D_∞h

424

Na₂O

disodium monoxide

¹Σ_g

Linear

425

Na₂O

disodium monoxide

¹A₁

C_2v

426

Na₂S

Sodium sulfide

427

Na₂S

Sodium sulfide

428

LiO₂

Lithium dioxide

429

NaO₂

Sodium superoxide

430

NCO

isocyanato radical

²Π

C_∞v

431

N₂O

Nitrous oxide

¹Σ

C_∞v

432

CO₂

Carbon dioxide

¹Σ_g

D_∞h

433

OCS

Carbonyl sulfide

¹Σ

C_∞v

434

CS₂

Carbon disulfide

¹Σ_g

D_∞h

435

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

436

OCSe

Carbonyl selenide

¹Σ

C_∞v

437

SCSe

Carbon sulfide selenide

438

SCTe

Carbon sulfide Telluride

439

NO₂

Nitrogen dioxide

²A₁

C_2v

440

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

441

NSO

sulfinyl amidogen

442

SNO

Nitrogen oxide sulfide

443

O₃

Ozone

¹A₁

C_s

444

SO₂

Sulfur dioxide

¹A₁

C_2v

445

SSO

Disulfur monoxide

¹A^'

C_s

446

S₃

Sulfur trimer

¹A₁

C_2v

447

S₃

Sulfur trimer

448

SeO₂

Selenium dioxide

¹A₁

C_2v

449

TeO₂

Tellurium Dioxide

450

HCCO

ketenyl radical

²Π

C_∞v

451

HCCO

ketenyl radical

²A^"

C_s

452

HCNO

fulminic acid

¹Σ

C_∞v

453

HNCS

Isothiocyanic acid

454

HNCS

Isothiocyanic acid

455

HSCN

thiocyanic acid

¹A^'

C_s

456

HOCO

Hydrocarboxyl radical

¹A^'

cis

457

HOCO

Hydrocarboxyl radical

¹A^'

trans

458

O₃H⁺

protonated ozone

¹A^'

C_s

459

O₃H⁺

protonated ozone

460

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

461

C₂H₂O

Oxirene

¹A₁

C_2v

462

CH₂CO

Ketene

¹A₁

C_2v

463

CH₂CS

Thioketene

464

Be(OH)₂

Beryllium hydroxide

465

Be(OH)₂

Beryllium hydroxide

466

Be(OH)₂

Beryllium hydroxide

467

H₂COO

Dioxymethyl radical

²A^'

C_s

468

H₂COO⁺

dioxymethyl cation

²A^'

C_s

469

HCOOH

Formic acid

¹A^'

C_s

470

HCOOH

Formic acid

471

BH₃CO

Borane carbonyl

¹A₁

C_3v

472

CH₂COH⁺

ketene, protonated

473

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

474

CHSNH₂

thioformamide

475

NHCHSH

Methanimidothioic acid

476

C₂H₄O

Ethylene oxide

¹A₁

C_2v

477

C₂H₄O⁺

ethylene oxide cation

478

CH₃CHO

Acetaldehyde

¹A^'

C_s

479

CH₃CHO⁺

acetaldehyde cation

480

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

481

C₂H₄S

Thiirane

¹A₁

C_2v

482

CH₂CHSH

Ethenethiol

483

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

484

NH₂CHOH⁺

Formamide, O-protonated

485

CH₃SSH

Hydrogen methyl disulfide

486

HSCH₂SH

Methanedithiol

487

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

488

NH₂CH₂OH

aminomethanol

489

CH₃CH₂OH

Ethanol

¹A^'

C_s

490

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

491

CH₃CH₂SH

ethanethiol

¹A^'

C_s

492

CH₃CH₂SH

ethanethiol

¹A

C₁

493

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

494

CH₃SCH₃⁺

dimethyl sulfide cation

495

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

496

CNF

iso cyanogen fluoride

¹Σ

C_∞v

497

BrCN

Cyanogen bromide

¹Σ

C_∞v

498

ICN

Cyanogen iodide

¹Σ

C_∞v

499

FBO

Boron monofluoride monoxide

500

BeBr₂

Beryllium bromide

501

CaBr₂

Calcium dibromide

502

BF₂

Boron difluoride radical

²A₁

C_2v

503

FNO

Nitrosyl fluoride

¹A^'

C_s

504

ClNO

Nitrosyl chloride

¹A^'

C_s

505

FNS

Thionitrosyl fluoride

¹A^'

C_s

506

FSN

Thiazyl fluoride

¹A^'

C_s

507

OPCl

Phosphorus oxychloride

508

INO

Nitrosyl iodide

¹A^'

C_s

509

CF₂

Difluoromethylene

¹A₁

D_∞h

510

CFCl

chlorofluoromethylene

¹A^'

C_s

511

SiF₂

Silicon difluoride

¹A₁

C_2v

512

GeCl₂

Germanium dichloride

¹A₁

C_2v

513

CBr₂

dibromomethylene

¹A₁

C_2v

514

CBr₂

dibromomethylene

³B₁

C_2v

515

FOO⁺

Fluorine dioxide cation

516

OClO

Chlorine dioxide

²B₁

D_∞h

517

OClO^-

Chlorine dioxide anion

¹A^'

C_s

518

ClSO

Sulfur chloride oxide

²A^"

C_s

519

BrOO

Bromine dioxide

520

OBrO

Bromine dioxide radical

²B₁

C_2v

521

PF₂

Phosphorus difluoride

522

PF₂⁺

Phosphorus difluoride cation

523

FClO

chlorosyl fluoride

¹A^'

C_s

524

ClOF

Chlorine hypofluorite

¹A^'

C_s

525

SF₂

sulfur difluoride

¹A₁

C_2v

526

SeF₂

Selenium difluoride

527

SeCl₂

Selenium Dichloride

528

SBr₂

Sulfur dibromide

529

SeBr₂

Selenium dibromide

530

Br₃^-

tribromide anion

531

I₃^-

triiodide

532

SFCl

Sulfur chloride fluoride

533

HCCF

Fluoroacetylene

¹Σ

C_∞v

534

HCCBr

bromoacetylene

¹Σ

C_∞v

535

CHF₂

difluoromethyl radical

²A

C_s

536

CHF₂⁺

difluoromethyl cation

537

CHFCl

Chlorofluoromethyl radical

538

CHFCl⁺

Chlorofluoromethyl cation

539

CHCl₂⁺

dichloromethyl cation

540

CHBr₂

dibromomethyl radical

541

NHF₂

difluoramine

542

NHCl₂

dichloroamine

543

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

544

SiH₂F₂

difluorosilane

545

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

546

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

547

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

548

CH₂FI

fluoroiodomethane

549

CH₂Br₂

dibromomethane

¹A₁

C_2v

550

CH₂ClI

chloroiodomethane

551

CH₂BrI

bromoiodomethane

552

CH₂I₂

Diiodomethane

553

CH₃MgBr

Methyl Magnesium Bromide

554

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

555

C₂H₃I

Vinyl iodide

556

CH₂FOH

fluoromethanol

557

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

558

CHClCH₃

1-chloroethyl radical

²A

C₁

559

C₂H₅Br

Ethyl bromide

¹A^'

C_s

560

XeF₂

Xenon difluoride

561

C₄

Carbon tetramer

³Σ_g

D_∞h

562

C₄

Carbon tetramer

563

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

564

C₄H₄

Tetrahedrane

565

C₄H₆

1-Methylcyclopropene

¹A

C₁

566

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

567

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

568

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

569

As₄

Arsenic tetramer

¹A₁

T_d

570

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

571

H₂CNCN

cyanamide, methylene

572

HNCCNH

Ethenediimine

573

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

574

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

575

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

576

C₂H₅CN

ethyl cyanide

¹A^'

C_s

577

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

578

H₂NCHCHNH₂

diaminoethylene

579

CH₇N₃

triaminomethane

580

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

581

N(SiH₃)₃

trisilylamine

582

(CH₃)₃NH⁺

protonated trimethyl amine

583

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

584

K₂O₂

dipotassium dioxide

585

C₃O

Tricarbon monoxide

¹Σ

C_∞v

586

ONNO

NO dimer

¹A_g

trans C2H

587

ONNO

NO dimer

¹A₁

cis C2V

588

S₂N₂

Disulfur dinitride

¹A_G

D_2h

589

CS₃^--

Carbonotrithioate

590

SO₃

Sulfur trioxide

¹A₁^'

D_3h

591

SO₃^--

Sulfate dianion

592

S₄

Sulfur tetramer

593

S₄

Sulfur tetramer

594

S₄

Sulfur tetramer

595

TeO₃

Tellurium trioxide

596

HNO₃

Nitric acid

¹A^'

C_s

597

C₃H₂O

Propadienal

598

C₃H₂O

Propadienal

599

C₂H₂O₂

Ethanedial

¹A_g

C_2h

600

C₂H₃NO

Nitrosoethylene

601

CH₃NCO

methylisocyante

602

HOCH₂CN

cyanomethanol

603

CH₃NO₂

Methane, nitro-

¹A^'

C_s

604

H₃AlO₃

Aluminum hydroxide

605

CH₂CHCHO

Acrolein

¹A^'

C_s

606

CH₂CHCHO

Acrolein

607

CH₂C(OH)NH₂

1-amino vinyl alchohol

608

CH₃C(OH)=NH

Ethaninidic acid

609

CH₃CSNH₂

Ethanethioamide

610

C₃H₅OH

Cyclopropanol

¹A

C₁

611

C₃H₆O

Acetone enol

¹A^'

C_s

612

CH₃CH₂CHO

Propanal

¹A^'

C_s

613

CH₃COCH₃

Acetone

¹A₁

C_2v

614

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

615

C₃H₇OH

1-Propanol

616

Li₂F₂

Lithium fluoride dimer

617

FNO₂

Nitryl fluoride

¹A₁

C_2v

618

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

619

CF₂O

Carbonic difluoride

¹A₁

C_2v

620

CF₂O⁺

Carbonic difluoride cation

621

BF₃⁺

boron trifluoride cation

622

BClF₂

Chlorodifluoroborane

623

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

624

BCl₃⁺

Boron Trichloride cation

625

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

626

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

627

CF₂Cl

difluorochloromethyl radical

628

CFCl₂

dichlorofluoromethyl radical

629

CBr₃

tribromomethyl radical

630

ClO₂F

Chloryl fluoride

¹A^'

C_s

631

SSCl₂

Thiothionyl chloride

632

NF₃

Nitrogen trifluoride

¹A₁

C_3v

633

NCl₃

nitrogen trichloride

¹A₁

C_3v

634

SbF₃

Antimony Trifluoride

635

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

636

NI₃

Nitrogen triiodide

637

PI₃

Phosphorus triiodide

638

IF₃

iodone trifluoride

639

HClO₃

Chloric Acid

¹A^'

C_s

640

HClO₃

Chloric Acid

¹A

C₁

641

CHF₃

Methane, trifluoro-

¹A₁

C_3v

642

SiHF₃

trifluorosilane

643

CHCl₃

Chloroform

¹A₁

C_3v

644

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

645

CHFClBr

fluorochlorobromomethane

¹A

C₁

646

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

647

CHF₂I

difluoroiodomethane

648

CHBr₂F

dibromofluoromethane

649

CHFClI

fluorochloroiodomethane

650

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

651

AsF₃H⁺

Arsenic trifluoride, protonated

652

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

653

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

654

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

655

CHBrCHBr

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

656

CHBrCHBr

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

657

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

658

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

659

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

660

CH₂BrCH₂Cl

1-bromo-2-chloroethane

661

CH₂BrCH₂Cl

1-bromo-2-chloroethane

662

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

663

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

664

CH₂CHCH₂F

Allyl Fluoride

665

CH₂CHCH₂F

Allyl Fluoride

666

CH₃CHCHF

trans-1-Fluoro-1-propene

667

CH₂FCH₂OH

2-fluoroethanol

668

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

669

CH₂FCH₂CH₃

1-Fluoropropane

670

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

671

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

672

B₅H₉

pentaborane9

673

C₅H₄

pentatetraene

674

C₅H₆

Propellane

¹A₁

D_3h

675

C₅H₈

Bicyclo[1.1.1]pentane

676

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

677

C₄H₅N

Pyrrole

¹A₁

C_2v

678

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

679

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

680

B₂O₃

diboron trioxide

681

B₂O₃

diboron trioxide

682

CHOOCHO

diformyl ether

683

C₃H₃NO

Isoxazole

¹A^'

C_s

684

C₃H₃NS

Thiazole

685

C₄H₄O

Furan

¹A₁

C₂

686

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

687

C₄H₄Se

selenophene

688

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

689

CH₂CHSCHCH₂

Divinyl sulfide

690

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

691

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

692

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

693

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

694

C₄H₁₀O

Methyl propyl ether

¹A

C₁

695

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

696

C₄H₉SH

1-Butanethiol

697

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

698

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

699

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

700

GeF₄

Germanium tetrafluoride

¹A₁

T_d

701

CCl₄

Carbon tetrachloride

¹A₁

T_d

702

CBrCl₂F

bromodichlorofluoromethane

703

CBr₂ClF

dibromochlorofluoromethane

704

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

705

CCl₃I

trichloroiodomethane

706

CFClBrI

fluorochlorobromoiodomethane

707

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

708

CF₂I₂

difluorodiiodomethane

709

CBr₄

Carbon tetrabromide

¹A₁

T_d

710

CCl₂I₂

dichlorodiiodomethane

711

SiBr₄

Silicon tetrabromide

¹A₁

T_d

712

GeBr₄

Germanium tetrabromide

713

CI₄

tetraiodomethane

714

SiI₄

silicon tetraiodide

715

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

716

SeF₄

Selenium tetrafluoride

717

SCl₄

Sulfur tetrachloride

718

CH₂ClCCCl

1,3-dichloropropyne

719

CHCl₂CCH

3,3-dichloropropyne

720

CHCl₂CHO

dichloroacetaldehyde

721

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

722

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

723

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

724

CH₂FCH₂CH₂F

1,3-difluoropropane

725

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

726

XeF₄

Xenon tetrafluoride

727

C₂H₂N₂O

Furazan

728

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

729

C₆H₆

Prismane

730

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

731

C₆H₆

Benzene

¹A_1g

D_6h

732

C₆H₆

Benzvalene

¹A₁

C_2v

733

C₆H₆

Dewar Benzene

734

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

735

N₃P₃

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

736

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

737

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

738

C₃H₂O₃

vinylene carbonate

739

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

740

C₅H₆O

2H-Pyran

741

C₅H₆O

Pentadienal

742

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

743

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

744

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

745

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

746

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

747

C₄F₂

difluorobutadiyne

748

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

749

C₂ClF₃

Ethene, chlorotrifluoro-

750

C₂Br₄

tetrabromoethene

751

SiF₅^-

silicon pentafluoride anion

752

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

753

IF₅

pentafluoroiodine

754

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

755

CHCl₂CHCl₂

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

756

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

757

C₄H₈O₂

Butanoic acid

¹A

C₁

758

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

759

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

760

CH(CN)₃

tricyanomethane

761

HN=C=C(CN)₂

Dicyanoketenimine

762

C₅H₄O₂

furfural

¹A^'

OCCO cis

763

C₅H₄O₂

furfural

¹A^'

OCCO trans

764

C₇H₁₀

Norbornene

765

C₆H₁₂O

Oxepane

766

F₂CCCF₂

tetrafluoroallene

767

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

768

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

769

C₈H₈

cubane

¹A_1G

O_h

770

S₄N₄

Tetrasulfur tetranitride

771

C₆H₅CHO

benzaldehyde

¹A^'

C_s

772

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

773

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

774

C₆H₄Cl₂

1,4-dichlorobenzene

775

C₆H₅NO

nitrosobenzene

¹A^'

C_s

776

C₃F₆

hexafluoropropene

777

C₈H₁₈O

1-Octanol

778

C₁₀H₁₀

bullvalene

779

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

780

S₂F₁₀

disulphur decafluoride

781

C₁₃H₁₀

Fluorene

782

C₁₄H₁₄

Bibenzyl

¹A

C₂

783

C₆H₅COC₆H₅

benzophenone

¹A

C₂

784

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	CH^-	methylidyne anion	ch-
88	CH⁺	Methylidyne cation	ch+
89	SiH^-	silicon monohydride anion	sih-
90	SiH⁺	silicon monohydride cation	sih+
91	GeH⁺	Germaniun monohyrdide cation	geh+
92	CH₂	Methylene	ch2
93	CH₂⁺	methylene cation	ch2+
94	SiH₂	silicon dihydride	sih2
95	SiH₂^-	silicon dihydride anion	sih2-
96	SiH₂⁺	silicon dihydride cation	sih2+
97	GeH₂^-	germylene anion	geh2-
98	CH₃^-	methyl anion	ch3-
99	CH₃⁺	methyl cation	ch3+
100	SiH₃^-	Silyl anion	sih3-
101	CD₄	methane-d4	cd4
102	CH₂D₂	methane-d2	ch2d2
103	CH₃D	methane-d	ch3d
104	CH₄^-	Methane anion	ch4-
105	CH₄⁺	Methane cation	ch4+
106	CHD₃	methane-d3	chd3
107	SiH₄⁺	Silane cation	sih4+
108	N^-	Nitrogen atom anion	n-
109	N⁺	Nitrogen atom cation	n+
110	P^-	Phosphorus atom anion	p-
111	P⁺	Phosphorus atom cation	p+
112	V	Vanadium atom	v
113	NH	Imidogen	nh
114	NH^-	Imidogen anion	nh-
115	NH⁺	imidogen cation	nh+
116	PH^-	phosphorus monohydride anion	ph-
117	PH⁺	phosphorus monohydride cation	ph+
118	AsH⁺	Arsenic monohydride cation	ash+
119	ND₂	Amidogen-d2	nd2
120	NH₂^-	amino anion	nh2-
121	PH₂	Phosphino radical	ph2
122	PH₂^-	Phosphino anion	ph2-
123	PH₂⁺	Phosphino cation	ph2+
124	AsH₂	Arsenic dihydride	ash2
125	AsH₂⁺	Arsenic dihydride cation	ash2+
126	ND₃	Ammonia-d3	nd3
127	NH₃^-	Ammonia anion	nh3-
128	NH₃⁺	ammonia cation	nh3+
129	O^-	Oxygen atom anion	o-
130	O⁺	Oxygen atom cation	o+
131	S	Sulfur atom	s
132	S^-	Sulfur atom anion	s-
133	S⁺	Sulfur atom cation	s+
134	Cr	Chromium atom	cr
135	DO	Hydroxyl-d	od
136	DS	Mercapto-d	ds
137	HS	Mercapto radical	hs
138	D₂O	Deuterium oxide	d2o
139	D₂S	Hydrogen sulfide-d2	d2s
140	H₂S^-	Hydrogen sulfide anion	h2s-
141	Mn	Manganese atom	mn
142	I	Iodine atom	iodine
143	I^-	Iodine atom anion	iodine-
144	I⁺	Iodine atom cation	iodine+
145	DF	Hydrofluoric acid-d	df
146	DCl	Hydrochloric acid-d	dcl
147	HI	Hydrogen iodide	hi
148	HI⁺	Hydrogen iodide cation	hi+
149	H₂F⁺	dihydrogen fluoride cation	h2f+
150	H₂I⁺	Iodonium	h2i+
151	Ne	Neon atom	ne
152	Ne^-	Neon atom anion	ne-
153	Ne⁺	Neon atom cation	ne+
154	Ar	Argon atom	ar
155	Ar^-	Argon atom anion	ar-
156	Ar⁺	Argon atom cation	ar+
157	Fe	Iron atom	fe
158	NeH	neon hydrogen	neh
159	NeH⁺	neon hydrogen cation	neh+
160	H₂Ar	H2 Ar dimer	h2ar
161	Co	Cobalt atom	cobalt
162	Ni	Nickel atom	ni
163	Li₂	Lithium diatomic	li2
164	Li₂^-	lithium diatomic anion	li2-
165	Li₂⁺	lithium diatomic cation	li2+
166	NaLi^-	lithium sodium anion	lina-
167	NaLi⁺	lithium sodium cation	lina+
168	LiK	Lithium Potassium	lik
169	NaK	Sodium Potassium	nak
170	NaK⁺	Sodium Potassium diatomic cation	nak+
171	K₂	Potassium diatomic	k2
172	Cu₂	Copper diatomic	cu2
173	LiBe	Lithium Beryllium	libe
174	LiMg	Lithium magnesium	limg
175	NaBe	Sodium Beryllium	nabe
176	NaMg	Sodium Magnesium	namg
177	Be₂	Beryllium diatomic	be2
178	Be₂^-	Beryllium diatomic anion	be2-
179	Be₂⁺	Beryllium diatomic cation	be2+
180	BeMg	Beryllium Magnesium	bemg
181	Mg₂	Magnesium diatomic	mg2
182	Mg₂^-	magnesium diatomic anion	mg2-
183	Mg₂⁺	magnesium diatomic cation	mg2+
184	Ca₂	Calcium diatomic	ca2
185	LiB	Lithium boride	lib
186	BeB	Beryllium monoboride	beb
187	B₂	Boron diatomic	b2
188	B₂^-	Boron diatomic anion	b2-
189	B₂⁺	Boron diatomic cation	b2+
190	BAl	Boron Aluminum	bal
191	Al₂	Aluminum diatomic	al2
192	Al₂^-	aluminum diatomic anion	al2-
193	Al₂⁺	aluminum diatomic cation	al2+
194	BGa	Boron Gallium	bga
195	AlGa	Aluminum Gallium	alga
196	Ga₂	Gallium diatomic	ga2
197	LiBH₄	Lithium borohydride	libh4
198	Al₂H₆	dialane	al2h6
199	Ga₂H₆	digallane	ga2h6
200	LiC	Lithium Carbide	lic
201	BeC	Beryllium Carbide	bec
202	BC	boron monocarbide	bc
203	BC^-	boron monocarbide anion	bc-
204	BC⁺	boron monocarbide cation	bc+
205	AlC	Aluminum carbide	alc
206	C₂	Carbon diatomic	c2
207	C₂^-	carbon diatomic anion	c2-
208	C₂⁺	carbon diatomic cation	c2+
209	SiC	silicon monocarbide	sic
210	SiC^-	silicon monocarbide anion	sic-
211	SiC⁺	silicon monocarbide cation	sic+
212	Si₂	Silicon diatomic	si2
213	Si₂^-	silcon diatomic anion	si2-
214	Si₂⁺	silcon diatomic cation	si2+
215	Ge₂	Germanium diatomic	ge2
216	C₂H⁺	Ethynyl cation	c2h+
217	ZnCH₂	Zinc methylene	znch2
218	CCH₂	vinylidene	vinylidene
219	CuCH₃	monomethyl copper	cuch3
220	ZnCH₃	Zinc monomethyl	znch3
221	CH₂BH	methyleneborane	ch2bh
222	C₂H₃^-	vinyl anion	c2h3-
223	C₂H₄^-	Ethylene anion	c2h4-
224	CH₃CH	methylmethylene	ch3ch
225	CH₂SiH₂	silaethylene	ch2sih2
226	CH₃BH₂	methylborane	ch3bh2
227	C₂H₅^-	Ethyl anion	c2h5-
228	C₂H₅⁺	Ethyl cation	c2h5+
229	C₂H₆⁺	ethane cation	c2h6+
230	CH₃SiH₃	methyl silane	ch3sih3
231	GeH₃CH₃	methyl germane	geh3ch3
232	C₂H₇⁺	Ethane, protonated	c2h7+
233	LiN⁺	Lithium Nitride cation	lin+
234	BeN	Beryllium mononitride	ben
235	BeN^-	Beryllium mononitride anion	ben-
236	BeN⁺	Beryllium mononitride cation	ben+
237	BN^-	boron nitride anion	bn-
238	AlN^-	aluminum mononitride anion	aln-
239	AlN⁺	aluminum mononitride cation	aln+
240	BP	Boron monophosphide	bp
241	AlP	Aluminum monophosphide	alp
242	GaN	Gallium mononitride	gan
243	GaP	Gallium monophosphide	gap
244	BN	boron nitride	bn
245	BN⁺	boron nitride cation	bn+
246	AlN	Aluminum nitride	aln
247	CN^-	cyanide anion	cn-
248	CN⁺	Cyano cation	cn+
249	CP	Carbon monophosphide	cp
250	CP^-	carbon monophosphide anion	cp-
251	CP⁺	carbon monophosphide cation	cp+
252	SiN	Silicon nitride	sin
253	SiN^-	silicon mononitride anion	sin-
254	SiN⁺	silicon mononitride cation	sin+
255	SiP^-	Silicon monophosphide anion	sip-
256	SiP⁺	Silicon monophosphide cation	sip+
257	TiN	Titanium mononitride	tin
258	N₂⁺	diatomic nitrogen cation	n2+
259	PN^-	phosphorus nitride anion	pn-
260	PN⁺	phosphorus nitride cation	pn+
261	P₂	Phosphorus diatomic	p2
262	P₂^-	phosphorus diatomic anion	p2-
263	P₂⁺	phosphorus diatomic cation	p2+
264	AsN	Arsenic mononitride	asn
265	AsP	Arsenic monophosphide	asp
266	SbN	Antimony nitride	sbn
267	As₂	Arsenic diatomic	as2
268	HNB	hydrogen nitrogen boron	hnb
269	HNC	hydrogen isocyanide	hnc
270	HCN^-	Hydrogen cyanide anion	hcn-
271	HCP	Phosphaethyne	hcp
272	NNH	Dinitrogen monohydride	nnh
273	HPO	Hydrogen phosphorus oxide	hpo
274	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
275	CNH₂	Aminomethylidyne radical	cnh2
276	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
277	H₂CN	Dihydrogen cyanide radical	h2cn
278	H₂CN⁺	hydrocyanonium cation	h2cn+
279	HCNH	methyleneazane	hcnh
280	HCNH⁺	N-protonated HCN	hcnh+
281	N₂H₂	(E)-diazene	n2h2
282	N₂H₂	(Z)-Diazene	n2h2z
283	CH₂PH	Phosphaethene	ch3p
284	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
285	N₂H₄⁺	hydrazine cation	n2h4+
286	P₂H₄	Diphosphine	p2h4
287	CH₃NH₂⁺	methyl amine cation	ch3nh2+
288	CH₃PH₂	Methyl phosphine	ch3ph2
289	CH₃NH₃⁺	protonated methylamine	ch3nh3+
290	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
291	NH₃NH₃	Ammonia Dimer	nh3nh3
292	LiO	lithium oxide	lio
293	LiO^-	lithium oxide anion	lio-
294	LiO⁺	lithium oxide cation	lio+
295	LiS	Lithium monosulfide	lis
296	LiS⁺	Lithium sulfide cation	lis+
297	NaO	sodium monoxide	nao
298	NaO^-	sodium oxide anion	nao-
299	NaO⁺	sodium oxide cation	nao+
300	KO	Potassium monoxide	ko
301	KO⁺	Potassium monoxide cation	ko+
302	NaS	Sodium sulfide	nas
303	CuO	Copper Monoxide	cuo
304	BeO	beryllium oxide	beo
305	BeO^-	Beryllium monoxide anion	beo-
306	BeO⁺	Beryllium monoxide cation	beo+
307	BeS	beryllium sulfide	bes
308	MgO	magnesium oxide	mgo
309	MgO^-	magnesium oxide anion	mgo-
310	MgO⁺	magnesium oxide cation	mgo+
311	MgS	magnesium sulfide	mgs
312	MgS^-	magnesium sulfide anion	mgs-
313	MgS⁺	magnesium sulfide cation	mgs+
314	ZnO	zinc monoxide	zno
315	ZnS	Zinc sulfide	zns
316	BeS^-	Beryllium monosulfide anion	bes-
317	BeS⁺	Beryllium monosulfide cation	bes+
318	BO^-	boron monoxide anion	bo-
319	AlO	Aluminum monoxide	alo
320	AlO^-	Aluminum monoxide anion	alo-
321	AlO⁺	aluminum monoxide cation	alo+
322	BS	boron sulfide	bs
323	BS^-	boron monosulfide anion	bs-
324	BS⁺	boron monosulfide cation	bs+
325	AlS	Aluminum sulfide	als
326	AlS^-	aluminum monosulfide anion	als-
327	AlS⁺	aluminum monosulfide cation	als+
328	ScO	Scandium monoxide	sco
329	BO⁺	boron monoxide cation	bo+
330	CS	carbon monosulfide	cs
331	CS^-	carbon monosulfide anion	cs-
332	CS⁺	carbon monosulfide cation	cs+
333	SiO^-	silicon monoxide anion	sio-
334	SiO⁺	silicon monoxide cation	sio+
335	SiS^-	silicon monosulfide anion	sis-
336	SiS⁺	silicon monosulfide cation	sis+
337	TiO	Titanium monoxide	tio
338	CSe^-	Carbon monoselenide anion	cse-
339	CSe⁺	Carbon monoselenide cation	cse+
340	GeO⁺	Germanium monoxide cation	geo+
341	GeS	Germanium monosulfide	ges
342	NS	Mononitrogen monosulfide	ns
343	NS^-	nitrogen sulfide anion	ns-
344	NS⁺	nitrogen sulfide cation	ns+
345	PO^-	phosphorus monoxide anion	po-
346	PO⁺	phosphorus monoxide cation	po+
347	PS^-	phosphorus monosulfide anion	ps-
348	PS⁺	phosphorus monosulfide cation	ps+
349	VO	Vanadium monoxide	vo
350	AsO	Arsenic monoxide	aso
351	O₂⁺	diatomic oxygen cation	o2+
352	SO^-	sulfur monoxide anion	so-
353	S₂^-	sulfur diatomic anion	s2-
354	S₂⁺	sulfur diatomic cation	s2+
355	SeO^-	selenium monoxide anion	seo-
356	SeO⁺	selenium monoxide cation	seo+
357	SeS	Selenium monosulfide	ses
358	SeS^-	selenium monosulfide anion	ses-
359	SeS⁺	selenium monosulfide cation	ses+
360	Se₂^-	selenium diatomic anion	se2-
361	Se₂⁺	selenium diatomic cation	se2+
362	NaOH	sodium hydroxide	naoh
363	MgOH	magnesium hydroxide	mgoh
364	CaOH	Calcium monohydroxide	caoh
365	COH⁺	Carbon Monoxide, protonated	coh+
366	HCS	Thioformyl radical	hcs
367	HCS^-	Thioformyl anion	hcs-
368	HCS⁺	Thioformyl cation	hcs+
369	HNO^-	Nitrosyl hydride anion	hno-
370	NOH	Hydroxyimidogen	noh
371	NOH⁺	O-protonated nitric oxide	noh+
372	HNS	Sulfur imide	hns
373	HNS^-	Sulfur imide anion	hns-
374	HO₂	Hydroperoxy radical	ho2
375	HO₂^-	Hydroperoxy anion	ho2-
376	HS₂	Thiosulfeno radical	hs2
377	HOCH	hydroxycarbene	hoch
378	H₂NO	nitroxide	h2no
379	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
380	CH₂OH	Hydroxymethyl radical	ch2oh
381	CH₃O	Methoxy radical	ch3o
382	CH₃O⁺	Methoxy cation	ch3o+
383	CH₃S	thiomethoxy	ch3s
384	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
385	NH₃O	Ammonia Oxide	nh3o
386	H₂POH	Phosphinous acid	h2poh
387	H₃PO	Phosphine oxide	h3po
388	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
389	CH₃OH^-	Methyl alcohol anion	ch3oh-
390	CH₃SH⁺	Methanethiol cation	ch3sh+
391	CH₃SeH	Methane selenol	ch3seh
392	H₂OH₂O	water dimer	h2oh2o
393	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
394	H₂ONH₃	Water Ammonia Dimer	h2onh3
395	LiCl^-	lithium chloride anion	licl-
396	LiCl⁺	lithium chloride cation	licl+
397	NaF	sodium fluoride	naf
398	NaF^-	sodium fluoride anion	naf-
399	KF	Potassium Fluoride	kf
400	NaCl	Sodium Chloride	nacl
401	NaCl^-	sodium chloride anion	nacl-
402	NaCl⁺	sodium chloride cation	nacl+
403	KCl	Potassium Chloride	kcl
404	CuF	Copper monofluoride	cuf
405	LiBr^-	lithium bromide anion	libr-
406	LiBr⁺	lithium bromide cation	libr+
407	CuCl	Copper monochloride	cucl
408	NaBr	Sodium Bromide	nabr
409	NaBr^-	sodium bromide anion	nabr-
410	NaBr⁺	sodium bromide cation	nabr+
411	KBr	Potassium Bromide	kbr
412	KI	Potassium Iodide	ki
413	LiF^-	lithium fluoride anion	lif-
414	BeF	Beryllium monofluoride	bef
415	BeF^-	Beryllium monofluoride anion	bef-
416	BeF⁺	Beryllium monofluoride cation	bef+
417	BeCl	beryllium monochloride	becl
418	MgF	Magnesium monofluoride	mgf
419	MgF^-	magnesium fluoride anion	mgf-
420	MgF⁺	magnesium fluoride cation	mgf+
421	CaF	Calcium monofluoride	caf
422	MgCl	magnesium monochloride	mgcl
423	MgCl^-	magnesium monochloride anion	mgcl-
424	MgCl⁺	magnesium monochloride cation	mgcl+
425	CaCl	calcium monochloride	cacl
426	TiCl	Titanium Monochloride	ticl
427	ZnF	Zinc monofluoride	znf
428	ZnF^-	Zinc monofluoride anion	znf-
429	ZnF⁺	Zinc monofluoride cation	znf+
430	ZnCl	Zinc monochloride	zncl
431	BeCl^-	beryllium monochloride anion	becl-
432	BeCl⁺	beryllium monochloride cation	becl+
433	BF^-	Boron monofluoride anion	bf-
434	BF⁺	Boron monofluoride cation	bf+
435	AlF^-	Aluminum monofluoride anion	alf-
436	AlF⁺	Aluminum monofluoride cation	alf+
437	BCl	boron monochloride	bcl
438	BCl^-	boron monochloride anion	bcl-
439	BCl⁺	boron monochloride cation	bcl+
440	AlCl	Aluminum monochloride	alcl
441	AlCl^-	aluminum monochloride anion	alcl-
442	AlCl⁺	aluminum monochloride cation	alcl+
443	ScF	Scandium monofluoride	scf
444	BBr	Boron monobromide	bbr
445	GaF⁺	Gallium monofluoride cation	gaf+
446	GaCl⁺	Gallium monochloride cation	gacl+
447	CF^-	carbon monofluoride anion	cf-
448	CF⁺	carbon monofluoride cation	cf+
449	CCl	carbon monochloride	ccl
450	CCl^-	carbon monochloride anion	ccl-
451	CCl⁺	carbon monochloride cation	ccl+
452	SiF	silicon monofluoride	sif
453	SiF^-	silicon monofluoride anion	sif-
454	SiF⁺	silicon monofluoride cation	sif+
455	SiCl^-	silicon monochloride anion	sicl-
456	SiCl⁺	silicon monochloride cation	sicl+
457	NF	nitrogen fluoride	nf
458	NF^-	nitrogen monofluorine anion	nf-
459	NF⁺	nitrogen monofluoirde cation	nf+
460	NCl^-	nitrogen monochloride anion	ncl-
461	NCl⁺	nitrogen monochloride cation	ncl+
462	PF	phosphorus monofluoride	pf
463	PF^-	phosphorus monofluoride anion	pf-
464	PF⁺	phosphorus monofluoride cation	pf+
465	PCl	phosphorus chloride	pcl
466	PCl^-	phosphorus monochloride anion	pcl-
467	PCl⁺	phosphorus monochloride cation	pcl+
468	AsF	Arsenic monofluoride	asf
469	NBr	nitrogen monobromide	nbr
470	SbF	Antimony monofluoride	sbf
471	SbCl	Antimony monochloride	sbcl
472	FO	Oxygen monofluoride	fo
473	FO^-	flourine oxide anion	fo-
474	FO⁺	fluorine monoxide cation	fo+
475	ClO^-	chlorine monoxide anion	clo-
476	SF^-	sulfur monofluoride anion	sf-
477	SCl	sulfur monochloride	scl
478	SCl^-	sulfur monochloride anion	scl-
479	BrO^-	Bromine monoxide anion	bro-
480	SeF	Selenium monofluoride	sef
481	IO	Iodine monoxide	io
482	ClF^-	clorine monofluoride anion	clf-
483	Cl₂	Chlorine diatomic	cl2
484	Cl₂^-	chlorine diatomic anion	cl2-
485	BrF^-	bromine fluoride anion	brf-
486	BrF⁺	bromine fluoride cation	brf+
487	BrCl^-	bromine chloride anion	brcl-
488	BrCl⁺	bromine chloride cation	brcl+
489	IF	Iodine monofluoride	if
490	ICl	Iodine monochloride	icl
491	IBr	Iodine monobromide	ibr
492	I₂	Iodine diatomic	i2
493	I₂⁺	Iodine diatomic cation	i2+
494	HCCl	Chloromethylene	hccl
495	CHBr	bromomethylene	chbr
496	DOCl	Hypochlorous acid-d	docl
497	HOBr	Hypobromous acid	hobr
498	HOBr⁺	Hypobromous acid cation	hobr+
499	FHF	Hydrogen difluoride	fhf
500	FHF^-	Hydrogen difluoride anion	fhf-

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+

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-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

100

SiH₃^-

Silyl anion

sih3-

101

CD₄

methane-d4

cd4

102

CH₂D₂

methane-d2

ch2d2

103

CH₃D

methane-d

ch3d

104

CH₄^-

Methane anion

ch4-

105

CH₄⁺

Methane cation

ch4+

106

CHD₃

methane-d3

chd3

107

SiH₄⁺

Silane cation

sih4+

108

N^-

Nitrogen atom anion

109

N⁺

Nitrogen atom cation

110

P^-

Phosphorus atom anion

111

P⁺

Phosphorus atom cation

112

Vanadium atom

113

Imidogen

114

NH^-

Imidogen anion

nh-

115

NH⁺

imidogen cation

nh+

116

PH^-

phosphorus monohydride anion

ph-

117

PH⁺

phosphorus monohydride cation

ph+

118

AsH⁺

Arsenic monohydride cation

ash+

119

ND₂

Amidogen-d2

nd2

120

NH₂^-

amino anion

nh2-

121

PH₂

Phosphino radical

ph2

122

PH₂^-

Phosphino anion

ph2-

123

PH₂⁺

Phosphino cation

ph2+

124

AsH₂

Arsenic dihydride

ash2

125

AsH₂⁺

Arsenic dihydride cation

ash2+

126

ND₃

Ammonia-d3

nd3

127

NH₃^-

Ammonia anion

nh3-

128

NH₃⁺

ammonia cation

nh3+

129

O^-

Oxygen atom anion

130

O⁺

Oxygen atom cation

131

Sulfur atom

132

S^-

Sulfur atom anion

133

S⁺

Sulfur atom cation

134

Chromium atom

135

Hydroxyl-d

136

Mercapto-d

137

Mercapto radical

138

D₂O

Deuterium oxide

d2o

139

D₂S

Hydrogen sulfide-d2

d2s

140

H₂S^-

Hydrogen sulfide anion

h2s-

141

Manganese atom

142

Iodine atom

iodine

143

I^-

Iodine atom anion

iodine-

144

I⁺

Iodine atom cation

iodine+

145

Hydrofluoric acid-d

146

DCl

Hydrochloric acid-d

dcl

147

Hydrogen iodide

148

HI⁺

Hydrogen iodide cation

hi+

149

H₂F⁺

dihydrogen fluoride cation

h2f+

150

H₂I⁺

Iodonium

h2i+

151

Neon atom

152

Ne^-

Neon atom anion

ne-

153

Ne⁺

Neon atom cation

ne+

154

Argon atom

155

Ar^-

Argon atom anion

ar-

156

Ar⁺

Argon atom cation

ar+

157

Iron atom

158

NeH

neon hydrogen

neh

159

NeH⁺

neon hydrogen cation

neh+

160

H₂Ar

H2 Ar dimer

h2ar

161

Cobalt atom

cobalt

162

Nickel atom

163

Li₂

Lithium diatomic

li2

164

Li₂^-

lithium diatomic anion

li2-

165

Li₂⁺

lithium diatomic cation

li2+

166

NaLi^-

lithium sodium anion

lina-

167

NaLi⁺

lithium sodium cation

lina+

168

LiK

Lithium Potassium

lik

169

NaK

Sodium Potassium

nak

170

NaK⁺

Sodium Potassium diatomic cation

nak+

171

K₂

Potassium diatomic

172

Cu₂

Copper diatomic

cu2

173

LiBe

Lithium Beryllium

libe

174

LiMg

Lithium magnesium

limg

175

NaBe

Sodium Beryllium

nabe

176

NaMg

Sodium Magnesium

namg

177

Be₂

Beryllium diatomic

be2

178

Be₂^-

Beryllium diatomic anion

be2-

179

Be₂⁺

Beryllium diatomic cation

be2+

180

BeMg

Beryllium Magnesium

bemg

181

Mg₂

Magnesium diatomic

mg2

182

Mg₂^-

magnesium diatomic anion

mg2-

183

Mg₂⁺

magnesium diatomic cation

mg2+

184

Ca₂

Calcium diatomic

ca2

185

LiB

Lithium boride

lib

186

BeB

Beryllium monoboride

beb

187

B₂

Boron diatomic

188

B₂^-

Boron diatomic anion

b2-

189

B₂⁺

Boron diatomic cation

b2+

190

BAl

Boron Aluminum

bal

191

Al₂

Aluminum diatomic

al2

192

Al₂^-

aluminum diatomic anion

al2-

193

Al₂⁺

aluminum diatomic cation

al2+

194

BGa

Boron Gallium

bga

195

AlGa

Aluminum Gallium

alga

196

Ga₂

Gallium diatomic

ga2

197

LiBH₄

Lithium borohydride

libh4

198

Al₂H₆

dialane

al2h6

199

Ga₂H₆

digallane

ga2h6

200

LiC

Lithium Carbide

lic

201

BeC

Beryllium Carbide

bec

202

boron monocarbide

203

BC^-

boron monocarbide anion

bc-

204

BC⁺

boron monocarbide cation

bc+

205

AlC

Aluminum carbide

alc

206

C₂

Carbon diatomic

207

C₂^-

carbon diatomic anion

c2-

208

C₂⁺

carbon diatomic cation

c2+

209

SiC

silicon monocarbide

sic

210

SiC^-

silicon monocarbide anion

sic-

211

SiC⁺

silicon monocarbide cation

sic+

212

Si₂

Silicon diatomic

si2

213

Si₂^-

silcon diatomic anion

si2-

214

Si₂⁺

silcon diatomic cation

si2+

215

Ge₂

Germanium diatomic

ge2

216

C₂H⁺

Ethynyl cation

c2h+

217

ZnCH₂

Zinc methylene

znch2

218

CCH₂

vinylidene

219

CuCH₃

monomethyl copper

cuch3

220

ZnCH₃

Zinc monomethyl

znch3

221

CH₂BH

methyleneborane

ch2bh

222

C₂H₃^-

vinyl anion

c2h3-

223

C₂H₄^-

Ethylene anion

c2h4-

224

CH₃CH

methylmethylene

ch3ch

225

CH₂SiH₂

silaethylene

ch2sih2

226

CH₃BH₂

methylborane

ch3bh2

227

C₂H₅^-

Ethyl anion

c2h5-

228

C₂H₅⁺

Ethyl cation

c2h5+

229

C₂H₆⁺

ethane cation

c2h6+

230

CH₃SiH₃

methyl silane

ch3sih3

231

GeH₃CH₃

methyl germane

geh3ch3

232

C₂H₇⁺

Ethane, protonated

c2h7+

233

LiN⁺

Lithium Nitride cation

lin+

234

BeN

Beryllium mononitride

ben

235

BeN^-

Beryllium mononitride anion

ben-

236

BeN⁺

Beryllium mononitride cation

ben+

237

BN^-

boron nitride anion

bn-

238

AlN^-

aluminum mononitride anion

aln-

239

AlN⁺

aluminum mononitride cation

aln+

240

Boron monophosphide

241

AlP

Aluminum monophosphide

alp

242

GaN

Gallium mononitride

gan

243

GaP

Gallium monophosphide

gap

244

boron nitride

245

BN⁺

boron nitride cation

bn+

246

AlN

Aluminum nitride

aln

247

CN^-

cyanide anion

cn-

248

CN⁺

Cyano cation

cn+

249

Carbon monophosphide

250

CP^-

carbon monophosphide anion

cp-

251

CP⁺

carbon monophosphide cation

cp+

252

SiN

Silicon nitride

sin

253

SiN^-

silicon mononitride anion

sin-

254

SiN⁺

silicon mononitride cation

sin+

255

SiP^-

Silicon monophosphide anion

sip-

256

SiP⁺

Silicon monophosphide cation

sip+

257

TiN

Titanium mononitride

tin

258

N₂⁺

diatomic nitrogen cation

n2+

259

PN^-

phosphorus nitride anion

pn-

260

PN⁺

phosphorus nitride cation

pn+

261

P₂

Phosphorus diatomic

262

P₂^-

phosphorus diatomic anion

p2-

263

P₂⁺

phosphorus diatomic cation

p2+

264

AsN

Arsenic mononitride

asn

265

AsP

Arsenic monophosphide

asp

266

SbN

Antimony nitride

sbn

267

As₂

Arsenic diatomic

as2

268

HNB

hydrogen nitrogen boron

hnb

269

HNC

hydrogen isocyanide

hnc

270

HCN^-

Hydrogen cyanide anion

hcn-

271

HCP

Phosphaethyne

hcp

272

NNH

Dinitrogen monohydride

nnh

273

HPO

Hydrogen phosphorus oxide

hpo

274

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

275

CNH₂

Aminomethylidyne radical

cnh2

276

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

277

H₂CN

Dihydrogen cyanide radical

h2cn

278

H₂CN⁺

hydrocyanonium cation

h2cn+

279

HCNH

methyleneazane

hcnh

280

HCNH⁺

N-protonated HCN

hcnh+

281

N₂H₂

(E)-diazene

n2h2

282

N₂H₂

(Z)-Diazene

n2h2z

283

CH₂PH

Phosphaethene

ch3p

284

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

285

N₂H₄⁺

hydrazine cation

n2h4+

286

P₂H₄

Diphosphine

p2h4

287

CH₃NH₂⁺

methyl amine cation

ch3nh2+

288

CH₃PH₂

Methyl phosphine

ch3ph2

289

CH₃NH₃⁺

protonated methylamine

ch3nh3+

290

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

291

NH₃NH₃

Ammonia Dimer

nh3nh3

292

LiO

lithium oxide

lio

293

LiO^-

lithium oxide anion

lio-

294

LiO⁺

lithium oxide cation

lio+

295

LiS

Lithium monosulfide

lis

296

LiS⁺

Lithium sulfide cation

lis+

297

NaO

sodium monoxide

nao

298

NaO^-

sodium oxide anion

nao-

299

NaO⁺

sodium oxide cation

nao+

300

Potassium monoxide

301

KO⁺

Potassium monoxide cation

ko+

302

NaS

Sodium sulfide

nas

303

CuO

Copper Monoxide

cuo

304

BeO

beryllium oxide

beo

305

BeO^-

Beryllium monoxide anion

beo-

306

BeO⁺

Beryllium monoxide cation

beo+

307

BeS

beryllium sulfide

bes

308

MgO

magnesium oxide

mgo

309

MgO^-

magnesium oxide anion

mgo-

310

MgO⁺

magnesium oxide cation

mgo+

311

MgS

magnesium sulfide

mgs

312

MgS^-

magnesium sulfide anion

mgs-

313

MgS⁺

magnesium sulfide cation

mgs+

314

ZnO

zinc monoxide

zno

315

ZnS

Zinc sulfide

zns

316

BeS^-

Beryllium monosulfide anion

bes-

317

BeS⁺

Beryllium monosulfide cation

bes+

318

BO^-

boron monoxide anion

bo-

319

AlO

Aluminum monoxide

alo

320

AlO^-

Aluminum monoxide anion

alo-

321

AlO⁺

aluminum monoxide cation

alo+

322

boron sulfide

323

BS^-

boron monosulfide anion

bs-

324

BS⁺

boron monosulfide cation

bs+

325

AlS

Aluminum sulfide

als

326

AlS^-

aluminum monosulfide anion

als-

327

AlS⁺

aluminum monosulfide cation

als+

328

ScO

Scandium monoxide

sco

329

BO⁺

boron monoxide cation

bo+

330

carbon monosulfide

331

CS^-

carbon monosulfide anion

cs-

332

CS⁺

carbon monosulfide cation

cs+

333

SiO^-

silicon monoxide anion

sio-

334

SiO⁺

silicon monoxide cation

sio+

335

SiS^-

silicon monosulfide anion

sis-

336

SiS⁺

silicon monosulfide cation

sis+

337

TiO

Titanium monoxide

tio

338

CSe^-

Carbon monoselenide anion

cse-

339

CSe⁺

Carbon monoselenide cation

cse+

340

GeO⁺

Germanium monoxide cation

geo+

341

GeS

Germanium monosulfide

ges

342

Mononitrogen monosulfide

343

NS^-

nitrogen sulfide anion

ns-

344

NS⁺

nitrogen sulfide cation

ns+

345

PO^-

phosphorus monoxide anion

po-

346

PO⁺

phosphorus monoxide cation

po+

347

PS^-

phosphorus monosulfide anion

ps-

348

PS⁺

phosphorus monosulfide cation

ps+

349

Vanadium monoxide

350

AsO

Arsenic monoxide

aso

351

O₂⁺

diatomic oxygen cation

o2+

352

SO^-

sulfur monoxide anion

so-

353

S₂^-

sulfur diatomic anion

s2-

354

S₂⁺

sulfur diatomic cation

s2+

355

SeO^-

selenium monoxide anion

seo-

356

SeO⁺

selenium monoxide cation

seo+

357

SeS

Selenium monosulfide

ses

358

SeS^-

selenium monosulfide anion

ses-

359

SeS⁺

selenium monosulfide cation

ses+

360

Se₂^-

selenium diatomic anion

se2-

361

Se₂⁺

selenium diatomic cation

se2+

362

NaOH

sodium hydroxide

naoh

363

MgOH

magnesium hydroxide

mgoh

364

CaOH

Calcium monohydroxide

caoh

365

COH⁺

Carbon Monoxide, protonated

coh+

366

HCS

Thioformyl radical

hcs

367

HCS^-

Thioformyl anion

hcs-

368

HCS⁺

Thioformyl cation

hcs+

369

HNO^-

Nitrosyl hydride anion

hno-

370

NOH

Hydroxyimidogen

noh

371

NOH⁺

O-protonated nitric oxide

noh+

372

HNS

Sulfur imide

hns

373

HNS^-

Sulfur imide anion

hns-

374

HO₂

Hydroperoxy radical

ho2

375

HO₂^-

Hydroperoxy anion

ho2-

376

HS₂

Thiosulfeno radical

hs2

377

HOCH

hydroxycarbene

hoch

378

H₂NO

nitroxide

h2no

379

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

380

CH₂OH

Hydroxymethyl radical

ch2oh

381

CH₃O

Methoxy radical

ch3o

382

CH₃O⁺

Methoxy cation

ch3o+

383

CH₃S

thiomethoxy

ch3s

384

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

385

NH₃O

Ammonia Oxide

nh3o

386

H₂POH

Phosphinous acid

h2poh

387

H₃PO

Phosphine oxide

h3po

388

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

389

CH₃OH^-

Methyl alcohol anion

ch3oh-

390

CH₃SH⁺

Methanethiol cation

ch3sh+

391

CH₃SeH

Methane selenol

ch3seh

392

H₂OH₂O

water dimer

h2oh2o

393

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

394

H₂ONH₃

Water Ammonia Dimer

h2onh3

395

LiCl^-

lithium chloride anion

licl-

396

LiCl⁺

lithium chloride cation

licl+

397

NaF

sodium fluoride

naf

398

NaF^-

sodium fluoride anion

naf-

399

Potassium Fluoride

400

NaCl

Sodium Chloride

nacl

401

NaCl^-

sodium chloride anion

nacl-

402

NaCl⁺

sodium chloride cation

nacl+

403

KCl

Potassium Chloride

kcl

404

CuF

Copper monofluoride

cuf

405

LiBr^-

lithium bromide anion

libr-

406

LiBr⁺

lithium bromide cation

libr+

407

CuCl

Copper monochloride

cucl

408

NaBr

Sodium Bromide

nabr

409

NaBr^-

sodium bromide anion

nabr-

410

NaBr⁺

sodium bromide cation

nabr+

411

KBr

Potassium Bromide

kbr

412

Potassium Iodide

413

LiF^-

lithium fluoride anion

lif-

414

BeF

Beryllium monofluoride

bef

415

BeF^-

Beryllium monofluoride anion

bef-

416

BeF⁺

Beryllium monofluoride cation

bef+

417

BeCl

beryllium monochloride

becl

418

MgF

Magnesium monofluoride

mgf

419

MgF^-

magnesium fluoride anion

mgf-

420

MgF⁺

magnesium fluoride cation

mgf+

421

CaF

Calcium monofluoride

caf

422

MgCl

magnesium monochloride

mgcl

423

MgCl^-

magnesium monochloride anion

mgcl-

424

MgCl⁺

magnesium monochloride cation

mgcl+

425

CaCl

calcium monochloride

cacl

426

TiCl

Titanium Monochloride

ticl

427

ZnF

Zinc monofluoride

znf

428

ZnF^-

Zinc monofluoride anion

znf-

429

ZnF⁺

Zinc monofluoride cation

znf+

430

ZnCl

Zinc monochloride

zncl

431

BeCl^-

beryllium monochloride anion

becl-

432

BeCl⁺

beryllium monochloride cation

becl+

433

BF^-

Boron monofluoride anion

bf-

434

BF⁺

Boron monofluoride cation

bf+

435

AlF^-

Aluminum monofluoride anion

alf-

436

AlF⁺

Aluminum monofluoride cation

alf+

437

BCl

boron monochloride

bcl

438

BCl^-

boron monochloride anion

bcl-

439

BCl⁺

boron monochloride cation

bcl+

440

AlCl

Aluminum monochloride

alcl

441

AlCl^-

aluminum monochloride anion

alcl-

442

AlCl⁺

aluminum monochloride cation

alcl+

443

ScF

Scandium monofluoride

scf

444

BBr

Boron monobromide

bbr

445

GaF⁺

Gallium monofluoride cation

gaf+

446

GaCl⁺

Gallium monochloride cation

gacl+

447

CF^-

carbon monofluoride anion

cf-

448

CF⁺

carbon monofluoride cation

cf+

449

CCl

carbon monochloride

ccl

450

CCl^-

carbon monochloride anion

ccl-

451

CCl⁺

carbon monochloride cation

ccl+

452

SiF

silicon monofluoride

sif

453

SiF^-

silicon monofluoride anion

sif-

454

SiF⁺

silicon monofluoride cation

sif+

455

SiCl^-

silicon monochloride anion

sicl-

456

SiCl⁺

silicon monochloride cation

sicl+

457

nitrogen fluoride

458

NF^-

nitrogen monofluorine anion

nf-

459

NF⁺

nitrogen monofluoirde cation

nf+

460

NCl^-

nitrogen monochloride anion

ncl-

461

NCl⁺

nitrogen monochloride cation

ncl+

462

phosphorus monofluoride

463

PF^-

phosphorus monofluoride anion

pf-

464

PF⁺

phosphorus monofluoride cation

pf+

465

PCl

phosphorus chloride

pcl

466

PCl^-

phosphorus monochloride anion

pcl-

467

PCl⁺

phosphorus monochloride cation

pcl+

468

AsF

Arsenic monofluoride

asf

469

NBr

nitrogen monobromide

nbr

470

SbF

Antimony monofluoride

sbf

471

SbCl

Antimony monochloride

sbcl

472

Oxygen monofluoride

473

FO^-

flourine oxide anion

fo-

474

FO⁺

fluorine monoxide cation

fo+

475

ClO^-

chlorine monoxide anion

clo-

476

SF^-

sulfur monofluoride anion

sf-

477

SCl

sulfur monochloride

scl

478

SCl^-

sulfur monochloride anion

scl-

479

BrO^-

Bromine monoxide anion

bro-

480

SeF

Selenium monofluoride

sef

481

Iodine monoxide

482

ClF^-

clorine monofluoride anion

clf-

483

Cl₂

Chlorine diatomic

cl2

484

Cl₂^-

chlorine diatomic anion

cl2-

485

BrF^-

bromine fluoride anion

brf-

486

BrF⁺

bromine fluoride cation

brf+

487

BrCl^-

bromine chloride anion

brcl-

488

BrCl⁺

bromine chloride cation

brcl+

489

Iodine monofluoride

490

ICl

Iodine monochloride

icl

491

IBr

Iodine monobromide

ibr

492

I₂

Iodine diatomic

493

I₂⁺

Iodine diatomic cation

i2+

494

HCCl

Chloromethylene

hccl

495

CHBr

bromomethylene

chbr

496

DOCl

Hypochlorous acid-d

docl

497

HOBr

Hypobromous acid

hobr

498

HOBr⁺

Hypobromous acid cation

hobr+

499

FHF

Hydrogen difluoride

fhf

500

FHF^-

Hydrogen difluoride anion

fhf-

501

NH₂F

monofluoroamine

nh2f

502

H₂F₂

Hydrogen fluoride dimer

h2f2

503

CD₃F

methylfluoride-d3

cd3f

504

CD₃Cl

methyl chloride d3

cd3cl

505

CH₃I

methyl iodide

ch3i

506

Ne₂

Neon diatomic

ne2

507

Ne₂⁺

Neon diatomic cation

ne2+

508

Ar₂⁺

Argon diatomic cation

ar2+

509

Li₃

Lithium trimer

li3

510

Li₃⁺

Lithium trimer cation

li3+

511

C₃⁺

carbon trimer cation

c3+

512

C₃H₃

cyclopropenyl radical

cpr

513

C₃H₃

Propargyl radical

propargyl

514

C₃H₃^-

Propargyl anion

c3h3-

515

C₃H₃⁺

cyclopropenyl cation

cpr+

516

C₃H₃⁺

Propargyl cation

c3h3+

517

C₃H₅

Allyl radical

allyl

518

C₃H₅⁺

Allyl cation

allyl+

519

CH₃CHCH

1-propenyl radical

ch3chch

520

Zn(CH₃)₂

dimethyl zinc

dmz

521

SiH₂(CH₃)₂

dimethylsilane

dms

522

NaCN

Sodium Cyanide

nacn

523

CuCN

Copper cyanide

cucn

524

CN₂

3H-Diazirin-3-ylidene

cn2

525

NCN

Cyanoimidogen

ncn

526

N₃^-

azide anion

n3-

527

HCCN

cyanomethylene

hccn

528

HCNN

diazomethyl radical

hcnn

529

CH₂N₂

diazirine

ch2n2

530

CH₂NN

diazomethane

ch2nn

531

NH₂CN

cyanamide

532

CH₃CN⁺

Acetonitrile cation

ch3cn+

533

CH₃NC

methyl isocyanide

ch3nc

534

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

535

NCNH₃⁺

Cyanamide, protonated

ncnh3+

536

CH₂CHNH

vinylazine

ch2chnh

537

CH₃CHN

methylmethaniminyl radical

ch3chn

538

NHCHNH₂

aminomethanimine

cn2h4

539

C₂H₅N

Aziridine

c2h5n

540

CH₂CHNH₂

aminoethene

541

CH₂NCH₃

N-methylmethanimine

nmm

542

CH₃CHNH

ethanimine

543

NH₂BHNH₂

diaminoborane

nh2bhnh2

544

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

545

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

546

CH₃NHCH₃

Dimethylamine

ch3nhch3

547

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

548

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

549

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

550

Li₂O⁺

dilithium oxide cation

li2o+

551

Li₂S

dilithium sulfide

li2s

552

CCO

Dicarbon monoxide

cco

553

CNO^-

fulminate

cno-

554

NCO^-

cyanate

nco-

555

SCN

thiocyanato radical

scn

556

SCN^-

thiocyanide anion

scn-

557

BO₂

Boron dioxide

bo2

558

BO₂^-

Boron dioxide anion

bo2-

559

BO₂⁺

Boron dioxide cation

bo2+

560

N₂O^-

Nitrous oxide anion

n2o-

561

N₂O⁺

Nitrous oxide cation

n2o+

562

NNS

Nitrogen sulfide

nns

563

PPO

Phosphorus oxide phosphide

ppo

564

CO₂^-

Carbon dioxide anion

co2-

565

CO₂⁺

Carbon dioxide cation

co2+

566

OCS⁺

Carbonyl sulfide cation

cos+

567

SiO₂

silicon dioxide

sio2

568

CS₂^-

Carbon disulfide anion

cs2-

569

CS₂⁺

Carbon disulfide cation

cs2+

570

TiO₂

Titanium dioxide

tio2

571

SiS₂

Silicon disulfide

sis2

572

GeS₂

Germanium disulfide

ges2

573

CSe₂

Carbon diselenide

cse2

574

NO₂^-

Nitrogen dioxide anion

no2-

575

PO₂

Phosphorus dioxide

po2

576

PO₂^-

Phosphorus dioxide anion

po2-

577

PO₂⁺

Phosphorus dioxide cation

po2+

578

AsO₂

Aresenic dioxide

aso2

579

O₃^-

Ozone anion

o3-

580

O₃⁺

Ozone cation

o3+

581

SO₂^-

Sulfur dioxide anion

so2-

582

SO₂⁺

Sulfur dioxide cation

so2+

583

S₃^-

Sulfur trimer anion

s3-

584

S₃⁺

Sulfur trimer cation

s3+

585

SeO₂⁺

Selenium dioxide cation

seo2+

586

CS₂H⁺

Carbon disulfide, protonated

cs2h+

587

HNCO

Isocyanic acid

hnco

588

HOCN

cyanic acid

hocn

589

HCO₂^-

formate anion

hco2-

590

HNNO

nitrosoazane

hnno

591

HNNO⁺

Nitrous oxide, N-protonated

hnno+

592

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

593

HCOO

formate neutral radical

hcoo

594

HOCO⁺

Hydrocarboxyl cation

hoco+

595

HNO₂

Nitrous acid

hno2

596

HNO₂⁺

nitrous acid cation

hno2+

597

CH₂CO⁺

Ketene cation

ch2co+

598

HCCOH

ethynol

hccoh

599

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

600

NH₂NO

Nitrosamide

nh2no

601

CH₂O₂

Dioxirane

diox

602

H₂O₃

Hydrogen trioxide

h2o3

603

HSSSH

trisulfane

hsssh

604

NaOCH₃

Sodium methoxide

naoch3

605

CH₂BOH

hydroxy(methylene)borane

ch2boh

606

CH₃BO

Borane, methyloxo-

ch3bo

607

CH₂CHO

Vinyloxy radical

ch2cho

608

CH₃CO

Acetyl radical

ch3co

609

CH₃CO^-

Acetyl anion

ch3co-

610

CH₃CO⁺

acetyl cation

ch3co+

611

CH₂NOH

formaldoxime

ch2noh

612

CH₃NO

nitrosomethane

ch3no

613

CHONH₂

formamide

614

CNOH₃

1,2-oxaziridine

cnoh3

615

CH₂OOH

CH2OOH radical

ch2ooh

616

CH₃OO

methylperoxy radical

ch3oo

617

CH₃OO^-

methylperoxy anion

ch3oo-

618

CH₃OO⁺

methylperoxy cation

ch3oo+

619

CH₂CHOH

ethenol

ch2choh

620

H₂CONH₂⁺

protonated formamide

h2conh2+

621

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

622

CH₂(OH)₂

methanediol

ch2o2h2

623

CH₃OOH

Methyl peroxide

ch3ooh

624

H₂OH₂CO

water formaldehyde dimer

h2oh2co

625

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

626

CH₃CH₂O

Ethoxy radical

ethoxy

627

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

628

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

629

CH₃OCH₂

methoxymethyl radical

ch3och2

630

CH₃OHH₂O

methanol water dimer

ch3ohh2o

631

H₂OCH₃OH

water methanol dimer

h2och3oh

632

CuF₂

Copper difluoride

cuf2

633

ZnF₂

Zinc difluoride

znf2

634

FCN

Cyanogen fluoride

fcn

635

ClCN

chlorocyanogen

clcn

636

BeF₂

Beryllium fluoride

bef2

637

MgF₂

Magnesium fluoride

mgf2

638

BeCl₂

Beryllium chloride

becl2

639

MgCl₂

Magnesium dichloride

mgcl2

640

CaCl₂

Calcium Chloride

cacl2

641

ZnCl₂

Zinc dichloride

zncl2

642

CaF₂

Calcium difluoride

caf2

643

FCO

Carbonyl fluoride

fco

644

FCO⁺

Carbonyl fluoride cation

fco+

645

ClCO

carbonyl monochloride

clco

646

BrNO

Nitrosyl bromide

brno

647

CF₂^-

Difluoromethylene anion

cf2-

648

CF₂⁺

Difluoromethylene cation

cf2+

649

SiF₂⁺

Silicon difluoride cation

sif2+

650

CCl₂

dichloromethylene

ccl2

651

CCl₂^-

dichloromethylene anion

ccl2-

652

CCl₂⁺

dichloromethylene cation

ccl2+

653

SiCl₂

Dichlorosilylene

sicl2

654

GeF₂

Germanium difluoride

gef2

655

FOO

Dioxygen monofluoride radical

foo

656

ClOO

chloroperoxy radical

cloo

657

ClOO⁺

chloroperoxy cation

cloo+

658

OClO⁺

Chlorine dioxide cation

oclo+

659

ClS₂

Sulfur chloride

cls2

660

NF₂

Difluoroamino radical

nf2

661

NF₂⁺

Difluoroamino cation

nf2+

662

F₂O

Difluorine monoxide

f2o

663

SF₂^-

sulfur difluoride anion

sf2-

664

SF₂⁺

sulfur difluoride cation

sf2+

665

Cl₂O

Dichlorine monoxide

cl2o

666

SCl₂

Sulfur dichloride

scl2

667

BrOCl

Bromine hypochlorite

brocl

668

BrOBr

Bromine oxide

brobr

669

F₃^-

trifluoride anion

f3-

670

Cl₃^-

trichloride anion

cl3-

671

HCCF⁺

fluoroacetylene cation

hccf+

672

HCCCl

Chloroacetylene

hcccl

673

HFCO

formyl fluoride

hfco

674

HFCO⁺

formyl fluoride cation

hfco+

675

COHCl

Formyl chloride

cohcl

676

COHBr

Formyl bromide

cohbr

677

BHF₂

Difluoroborane

bhf2

678

BHCl₂

Borane, dichloro-

bhcl2

679

CHCl₂

dichloromethyl radical

chcl2

680

HOClO

Chlorous acid

hoclo

681

CH₂FCl

fluorochloromethane

ch2fcl

682

SiH₂Cl₂

dichlorosilane

sih2cl2

683

CH₂CHF⁺

fluoroethene cation

ch2chf+

684

C₂H₃Cl

Ethene, chloro-

ch2chcl

685

C₂H₃Br

vinyl bromide

c2h3br

686

CH₃OCl

methyl hypochlorite

ch3ocl

687

C₂H₅F

fluoroethane

c2h5f

688

CH₃CH₂Cl

Ethyl chloride

c2h5cl

689

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

690

C₂H₅I

Ethyl iodide

c2h5i

691

KrF₂

Krypton difluoride

krf2

692

B₄H₁₀

Tetraborane(10)

b4h10

693

C₄⁺

Carbon tetramer cation

c4+

694

C₄H₂

Diacetylene

c4h2

695

C₂H₃CCH

1-Buten-3-yne

c2h3cch

696

C₄H₄

cyclobutadiene

cbd

697

H₂CCCCH₂

Butatriene

h2cccch2

698

C₄H₆

Cyclobutene

c822355

699

C₄H₆

Methylenecyclopropane

c6142730

700

CH₂CCHCH₃

1,2-Butadiene

butad12

701

CH₂CHCHCH₂

1,3-Butadiene

c106990

702

CH₃CCCH₃

2-Butyne

c503173

703

CHCCH₂CH₃

1-Butyne

c107006

704

CH₃CHCHCH₂

methylallyl radical

c4h7

705

C₄H₈

methylcyclopropane

mcp

706

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

707

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

708

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

709

B(CH₃)₃

trimethylborane

bme3

710

Al(CH₃)₃

trimethyl aluminum

tma

711

C(CH₃)₃

Tert-butyl radical

tbutyl

712

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

713

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

714

CH₃CH(CH₃)CH₃

Isobutane

isobutane

715

SiH(CH₃)₃

trimethylsilane

trimsi

716

Li₃N

trilithium nitride

li3n

717

C₂N₂

Cyanogen

c2n2

718

C₂N₂⁺

Cyanogen cation

c2n2+

719

P₄

Phosphorus tetramer

720

HCCCN

Cyanoacetylene

hcccn

721

C₃H₃N

acrylonitrile

ch2chcn

722

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

723

CH₃N₃

methyl azide

ch3n3

724

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

725

CH₅N₃

Guanidine

guanidine

726

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

727

CH₆N₃⁺

guanidinium

ch6n3+

728

C₃H₇N

Cyclopropylamine

cpram

729

C₃H₇N

Azetidine

azet

730

C₄H₈

cyclobutane

cbutane

731

C₂H₈N₂

Ethylenediamine

ethdiam

732

CH₃NHNHCH₃

dimethyl hydrazine

dmh

733

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

734

N(CH₃)₃

Trimethylamine

trimeam

735

P(CH₃)₃

trimethylphosphine

tmp

736

As(CH₃)₃

trimethyl arsine

tmas

737

Li₂O₂

dilithium dioxide

li2o2

738

B₂O₂

Diboron dioxide

b2o2

739

CO₃

Carbon trioxide

co3

740

CO₃^--

carbonate

co3--

741

NO₃

Nitrogen trioxide

no3

742

NO₃^-

nitrate anion

no3-

743

NO₃⁺

nitrogen trioxide cation

no3+

744

SO₃^-

Sulfur trioxide anion

so3-

745

SO₃⁺

Sulfur trioxide cation

so3+

746

SeO₃

selenium trioxide

seo3

747

HCO₃^-

bicarbonate anion

hco3-

748

HSO₃

Hydroxysulfonyl radical

hso3

749

NH₂NO₂

nitramide

nh2no2

750

C₂H₂CO

cyclopropenone

c2h2co

751

HCCCHO

2-propynal

hcccho

752

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

753

H₂CO₃

Carbonic acid

h2co3

754

H₂CS₃

thiocarbonic acid

h2cs3

755

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

756

H₂SO₃

Sulfurous acid

h2so3

757

CH₃COO^-

acetate anion

ch3coo-

758

CH₃ONO

Methyl nitrite

ch3ono

759

NH₂COOH

Carbamic acid

nh2cooh

760

H₃BO₃

Boric acid

h3bo3

761

H₃CO₃⁺

carbonic acid, protonated

h3co3+

762

C₃H₄O

2-Propyn-1-ol

c107197

763

C₃H₄O

allenol

c9000071

764

C₃H₄O

Cyclopropanone

cpone

765

C₃H₄O

Methylketene

c6004440

766

NH₂CONH₂

Urea

urea

767

NH₂CONH₂⁺

Urea cation

urea+

768

NH₂CSNH₂

Thiourea

thiourea

769

C₂H₄O₂

1,3-dioxetane

c2h4o2

770

CH₃COOH

Acetic acid

ch3cooh

771

CH₃OCHO

methyl formate

ch3ocho

772

CHOCH₂OH

hydroxy acetaldehyde

haa

773

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

774

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

775

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

776

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

777

HCOOHH₂O

Formic acid water dimer

hcoohh2o

778

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

779

CH₃COCH₂

Acetonyl radical

ch3coch2

780

CH₃CHNOH

Acetaldoxime

acetaldoxime

781

CH₃CONH₂

Acetamide

acetamide

782

HCONHCH₃

N-methylformamide

nmfa

783

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

784

H₂NCOHNH₂⁺

urea, protonated

ureah+

785

C₂H₅OO

ethylperoxy radical

c2h5oo

786

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

787

C₃H₆O

2-Propen-1-ol

c107186

788

C₃H₆O

Oxetane

oxetane

789

C₃H₆O

Propylene oxide

prox

790

CH₃COCH₃^-

acetone anion

ch3coch3-

791

C₃H₆S

Thietane

thietane

792

C₃H₆S

Thiirane, methyl-

methiirane

793

CH₃CSCH₃

Thioacetone

ch3csch3

794

C₂H₆O₂

1,2-Ethanediol

ethdiol

795

CH₃OOCH₃

dimethylperoxide

dmp

796

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

797

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

798

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

799

HOCH₂CH₂NH₂

monoethanolamine

mea

800

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

801

CH₃OC₂H₅

Ethane, methoxy-

etome

802

C₃H₇SH

1-Propanethiol

prsh

803

CH₃CHSHCH₃

2-Propanethiol

isoprsh

804

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

805

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

806

Na₂F₂

Sodium Fluoride Dimer

na2f2

807

Na₂Cl₂

Disodium dichloride

na2cl2

808

C₂F₂

difluoroacetylene

c2f2

809

C₂Cl₂

dichloroacetylene

c2cl2

810

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

811

ClNO₂

Nitryl chloride

clno2

812

ClONO

chlorine nitrite

clono

813

BrONO

Bromine nitrite

brono

814

N₂F₂

(Z)-Difluorodiazene

n2f2_z

815

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

816

COFCl

Carbonic chloride fluoride

cofcl

817

CCl₂O

Phosgene

cl2co

818

Cl₂CS

Thiophosgene

cl2cs

819

COBr₂

Carbonic dibromide

cobr2

820

BF₃

Borane, trifluoro-

bf3

821

BF₃^-

Borane, trifluoro- anion

bf3-

822

AlF₃

Aluminum trifluoride

alf3

823

AlF₂Cl

Aluminum chloride difluoride

alclf2

824

ScF₃

Scandium trifluoride

ScF3

825

AlFCl₂

Aluminum dichloride fluoride

alcl2f

826

AlCl₃

Aluminum trichloride

alcl3

827

BBr₃

Boron tribromide

bbr3

828

AlBr₃

Aluminum Bromide

albr3

829

ClO₃

Chlorine trioxide

clo3

830

ClO₃^-

chlorate anion

clo3-

831

BrO₃^-

Bromate anion

bro3-

832

CF₃

Trifluoromethyl radical

cf3

833

CF₃^-

Trifluoromethyl anion

cf3-

834

CF₃⁺

Trifluoromethyl cation

cf3+

835

SiF₃

Silicon trifluoride radical

sif3

836

SiF₃⁺

Silicon trifluoride cation

sif3+

837

CCl₃

Trichloromethyl radical

ccl3

838

CCl₃^-

Trichloromethyl anion

ccl3-

839

CCl₃⁺

Trichloromethyl cation

ccl3+

840

SiCl₃

trichlorosilyl radical

sicl3

841

SiCl₃⁺

trichlorosilyl cation

sicl3+

842

FOOF

Perfluoroperoxide

foof

843

F₂SO

Thionyl Fluoride

f2so

844

ClOOCl

Dichlorine dioxide

cloocl

845

FSSF

Difluorodisulfane

fssf

846

S₂F₂

Thio-thionyl fluoride

s2f2

847

SOCl₂

thionyl chloride

socl2

848

SeOCl₂

selenium oxychloride

seocl2

849

NF₃^-

Nitrogen trifluoride anion

nf3-

850

NF₃⁺

Nitrogen trifluoride cation

nf3+

851

PF₃

Phosphorus trifluoride

pf3

852

AsF₃

Arsenic trifluoride

asf3

853

PCl₃

Phosphorus trichloride

pcl3

854

AsCl₃

Arsenous trichloride

ascl3

855

PBr₃

Phosphorus tribromide

pbr3

856

AsBr₃

Arsenic tribromide

asbr3

857

ClSSCl

Disulfur dichloride

s2cl2

858

SF₃

Sulfur trifluoride

sf3

859

ClF₃

Chlorine trifluoride

clf3

860

BrF₃

Bromine trifluoride

brf3

861

CHF₂Cl

difluorochloromethane

chf2cl

862

CHFCl₂

fluorodichloromethane

chfcl2

863

CDCl₃

trichloromethane-d

cdcl3

864

SiHCl₃

Trichlorosilane

sihcl3

865

CHCl₂I

dichloroiodomethane

chcl2i

866

CHClBr₂

Methane, dibromochloro-

chclbr2

867

CHBr₃

bromoform

chbr3

868

CHI₃

Iodoform

chi3

869

C₂H₂F₂

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

c2h2f2e

870

C₂H₂F₂

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

c2h2f2z

871

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

872

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

873

CHClCHCl

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

chclchcle

874

CHClCHCl

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

chclchclz

875

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

876

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

877

CH₃COF

Acetyl fluoride

ch3cof

878

CH₂ClCHO

chloroacetaldehyde

ch2clcho

879

CH₃COCl

Acetyl Chloride

ch3cocl

880

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

881

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

882

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

883

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

884

CH₂CFCH₃

2-fluoropropene

2fpro

885

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

886

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

887

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

888

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

889

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

890

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

891

CH₃CH₂CH₂Br

n-propyl bromide

prbr

892

CH₃CHBrCH₃

i-propyl bromide

iprbr

893

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

894

C₅H₅

cyclopentadienyl radical

c5h5

895

C₅H₅^-

cylopentadienyl anion

c5h5-

896

C₅H₆

1,3-Cyclopentadiene

c542927

897

C₅H₆

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

c78808

898

C₅H₆

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

c2004695

899

C₅H₆

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

c1574409

900

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

901

C₅H₆

Cyclopropylacetylene

c6746947

902

C₅H₇

1,3-pentadienyl radical

pdyl

903

C₅H₇

cyclopentenyl radical

cpyl

904

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

905

C₅H₈

1,2-Pentadiene

c591957

906

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

907

C₅H₈

1,3-Pentadiene, (E)-

c2004708

908

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

909

C₅H₈

1,4-Pentadiene

c591935

910

C₅H₈

1-pentyne

a1pentyne

911

C₅H₈

2,3-Pentadiene

c591968

912

C₅H₈

Cyclobutane, methylene-

c1120565

913

C₅H₈

Cyclopentene

c142290

914

C₅H₈

Ethenylcyclopropane

c693867

915

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

916

C₅H₁₀

1-Butene, 2-methyl-

c563462

917

C₅H₁₀

2-Butene, 2-methyl-

c513359

918

C₅H₁₀

2-Pentene, (E)-

c646048

919

C₅H₁₀

2-Pentene, (Z)-

c627203

920

C₅H₁₀

Cyclopentane

c287923

921

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

922

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

923

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

924

C₅H₁₂

Butane, 2-methyl-

buta2

925

C₅H₁₂

Pentane

pentane

926

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

927

Si(CH₃)₄

tetramethylsilane

tms

928

N₂O₃

Dinitrogen trioxide

n2o3

929

C₃H₂N₂

Malononitrile

c3h2n2

930

CH₂N₄

1H-Tetrazole

1htz

931

C₃H₃N₂

imidazolyl radical

932

C₃H₃N₂^-

imidizolyl anion

im-

933

C₂H₃N₃

1H-1,2,4-Triazole

c288880

934

C₄H₄N

pyrrolide radical

c4h4n

935

C₄H₄N^-

pyrrolide anion

c4h4n-

936

C₃H₄N₂

1H-Imidazole

1himidaz

937

C₃H₄N₂

1H-Pyrazole

1hpyraz

938

C₃H₄N₂

4H-Imidazole

imid4h

939

C₄H₅N

(E)-2-Butenenitrile

c627269

940

C₄H₅N

(Z)-2-Butenenitrile

c1190767

941

C₄H₅N

2H-pyrrole

pyrrole2

942

C₄H₅N

3H-pyrrole

pyrrole3

943

C₄H₅N

Cyclopropanecarbonitrile

c5500210

944

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

945

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

946

C₄H₆N⁺

pyrrole, protonated

ppyr

947

C₃H₆N₂

3-Aminopropionitrile

c151188

948

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

949

CH₃CH₂CH₂CN

Butanenitrile

c109740

950

C₅H₈

Bicyclo[2.1.0]pentane

c185944

951

C₅H₈

Spiropentane

c157404

952

C₄H₉N

Cyclobutylamine

cbam

953

C₄H₉N

Pyrrolidine

pyrrolidine

954

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

955

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

956

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

957

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

958

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

959

NH(C₂H₅)₂

diethylamine

dea

960

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

961

C₃O₂⁺

Carbon suboxide cation

c3o2+

962

MgCO₃

Magnesium Carbonate

mgco3

963

BeCO₃

Beryllium Carbonate

beco3

964

CaCO₃

Calcium Carbonate

caco3

965

ONONO

Nitrosyl nitrite

onono

966

PO₄^---

phosphate

po4---

967

SO₄^--

sulfate

so4--

968

HOONO₂

peroxy nitric acid

hoono2

969

HSO₄^-

bisulfate anion

hso4-

970

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

971

C₃H₂O₂

Propiolic acid

c3h2o2

972

CHOCOOH

oxo acetic acid

oaa

973

H₂SO₄

Sulfuric acid

h2so4

974

H₂SeO₄

Selenic acid

h2seo4

975

C₃H₃NO

Oxazole

oxazole

976

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

977

CH₃NO₃

Methyl nitrate

ch3no3

978

H₃PO₄

Phosphoric Acid

h3po4

979

C₄H₄O⁺

Furan cation

furan+

980

C₄H₄S

Thiophene

furans

981

C₃H₄O₂

β–Propiolactone

beta

982

C₃H₄O₂

2-Propenoic acid

propenoic2

983

C₃H₄O₂

Methyl glyoxal

megly

984

C₃H₄O₂

propanedial

985

C₃H₄O₂

propenalol

986

HOCHCCHOH

allenediol

aldiol

987

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

988

C₂H₄O₃

trioxolane124

triox

989

HOCH₂COOH

Hydroxyacetic acid

hac

990

CH₂CHCONH₂

Acrylamide

c79061

991

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

992

CH₅N₃S

Hydrazinecarbothioamide

c79196

993

H₂NCH₂COOH

Glycine

glycine

994

C₄H₆O

cis-2-butenal

butenal2c

995

C₄H₆O

Cyclobutanone

cbutone

996

C₄H₆O

Furan, 2,3-dihydro-

furan23h

997

C₄H₆O

Furan, 2,5-dihydro-

furan25h

998

CH₂CHOCHCH₂

Vinyl ether

vinylether

999

CHOCHCHCH₃

2-Butenal

butenal2

1000

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1001

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1002

C₂H₆N₂O

Urea, methyl-

c598505

1003

C₃H₆O₂

1,3-Dioxolane

dioxolane

1004

CH₃CH₂COOH

Propanoic Acid

propanoic

1005

CH₃COOCH₃

methyl acetate

aame

1006

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1007

C₃H₇NO

dimethylformamide

dmf

1008

C₃H₇NO

Propanamide

propanam

1009

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1010

C₄H₈O

Cyclobutanol

c2919235

1011

C₄H₈O

Furan, tetrahydro-

thf

1012

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1013

CH₃COCH₂CH₃

2-Butanone

buta2one

1014

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1015

CHOCH₂CH₂CH₃

Butanal

butanal

1016

C₃H₈O₂

1,3-Propanediol

c504632

1017

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1018

C₃H₈O₂

Methane, dimethoxy-

c109875

1019

C₃H₈O₂

Propylene glycol

c57556

1020

C₃H₈S₂

1,3-Propanedithiol

c109808

1021

C₄H₁₀O

1-Butanol

butanol1

1022

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1023

C₄H₁₀O

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

butanol2

1024

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1025

C₄H₁₀O

Propane, 2-methoxy-

c598538

1026

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1027

C₂H₅SC₂H₅

Diethyl sulfide

etset

1028

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1029

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1030

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1031

FNO₃

Fluorine nitrate

fno3

1032

ClONO₂

Chlorine nitrate

clono2

1033

BrONO₂

Bromine nitrate

brono2

1034

TiCl₄

Titanium tetrachloride

ticl4

1035

ClO₄^-

perchlorate anion

clo4-

1036

BF₄^-

tetrafluoroboron anion

bf4-

1037

ClFO₃

Perchloryl fluoride

clfo3

1038

SO₂F₂

Sulfuryl fluoride

so2f2

1039

SO₂Cl₂

Sulfuryl chloride

so2cl2

1040

F₃NO

Nitrogen trifluoride oxide

f3no

1041

F₃PO

Phosphoryl fluoride

pf3o

1042

Cl₃PO

Phosphoryl chloride

pcl3o

1043

CF₄

Carbon tetrafluoride

cf4

1044

SiF₄

Silicon tetrafluoride

sif4

1045

TiF₄

Titanium tetrafluoride

tif4

1046

CFCl₃

Trichloromonofluoromethane

cfcl3

1047

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1048

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1049

SiCl₄

Silane, tetrachloro-

sicl4

1050

CF₃I

trifluoroiodomethane

cf3i

1051

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1052

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1053

GeCl₄

Germanium Tetrachloride

gecl4

1054

CFBr₃

fluorotribromomethane

cfbr3

1055

CBr₃I

tribromoiododmethane

cbr3i

1056

ClOF₃

Chlorine trifluoride oxide

clof3

1057

C₂HF₃

Trifluoroethylene

c2hf3

1058

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1059

CHClCCl₂

Trichloroethylene

chclccl2

1060

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1061

HClO₄

perchloric acid

hclo4

1062

HSO₃F

Fluorosulfonic acid

hso3f

1063

CF₃OH

trifluoromethanol

cf3oh

1064

CHClCCHCl

1,3-dichloroallene

chclcchcl

1065

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1066

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1067

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1068

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1069

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1070

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1071

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1072

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1073

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1074

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1075

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1076

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1077

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1078

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1079

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1080

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1081

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1082

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1083

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1084

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1085

CH₃CClCHCH₃

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

bute2cl2e

1086

CH₃CClCHCH₃

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

bute2cl2z

1087

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1088

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1089

C₄H₉F

1-fluorobutane

butaf1

1090

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1091

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1092

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1093

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1094

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1095

C₆H₂

hexatriyne

c6h2

1096

C₆H₄

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

c6h4e

1097

C₆H₄

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

c6h4z

1098

C₆H₄

Benzyne

benzyne

1099

C₆H₅

phenyl

1100

C₆H₅^-

phenyl anion

phenyl-

1101

C₆H₆

2,4-Hexadiyne

hexadiyne

1102

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1103

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1104

C₆H₆

Trimethylenecycopropane

tmcp

1105

C₆H₆⁺

Benzene cation

c6h6+

1106

C₆H₈

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

c821078

1107

C₆H₈

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

c59660650

1108

C₆H₈

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

hexatri135

1109

C₆H₈

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

hetr234c

1110

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1111

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1112

C₆H₈

3-Methylenecyclopentene

c930267

1113

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1114

C₆H₈

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

c30830207

1115

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1116

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1117

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1118

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1119

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1120

C₆H₁₀

1,5-Hexadiene

c592427

1121

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1122

C₆H₁₀

1-Hexyne

hexyne1

1123

C₆H₁₀

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

hexdi24ee

1124

C₆H₁₀

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

hexdi24ez

1125

C₆H₁₀

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

hexdi24zz

1126

C₆H₁₀

2-Hexyne

c764352

1127

C₆H₁₀

3-Hexyne

hexyne3

1128

C₆H₁₀

cyclohexene

1129

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1130

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1131

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1132

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1133

C₆H₁₂

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

dmcb12t

1134

C₆H₁₂

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

dmcb13t

1135

C₆H₁₂

(E)-2-Hexene

e2hexene

1136

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1137

C₆H₁₂

(E)-hex-3-ene

e3hexene

1138

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1139

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1140

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1141

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1142

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1143

C₆H₁₂

3-methylenepentane

c760214

1144

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1145

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1146

C₆H₁₂

Cyclohexane

cyclohexane

1147

C₆H₁₂

Cyclopentane, methyl-

c96377

1148

C₆H₁₂

Ethylcyclobutane

c4806615

1149

C₆H₁₂

hex-1-ene

hexene1

1150

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1151

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1152

C₆H₁₄

Hexane

hexane

1153

C₆H₁₄

Pentane, 2-methyl-

penta2

1154

C₆H₁₄

Pentane, 3-methyl-

penta3

1155

C₄N₂

2-Butynedinitrile

c4n2

1156

C₄H₂N₂

Fumaronitrile

c4h2n2

1157

C₂H₂N₄

sym-tetrazine

ttz

1158

C₃H₃N₃

1,3,5-Triazine

triazine135

1159

CH₃N₅

5-Aminotetrazole

c4418615

1160

C₄H₄N₂

1,3-Diazine

diazine13

1161

C₄H₄N₂

Pyrazine

pyrazine

1162

C₄H₄N₂

Pyridazine

pyridazine

1163

C₄H₄N₂

Succinonitrile

c110612

1164

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1165

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1166

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1167

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1168

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1169

C₅H₅N

Pyridine

pyridine

1170

B₃N₃H₆

borazine

1171

C₆H₆

Fulvene

fulvene

1172

C₅H₆N⁺

Pyridinium

c5h6n

1173

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1174

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1175

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1176

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1177

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1178

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1179

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1180

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1181

C₅H₉N

Pentanenitrile

c110598

1182

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1183

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1184

C₅H₁₁N

Cyclopentanamine

cypentam

1185

C₅H₁₁N

Piperidine

piper

1186

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1187

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1188

Li₂CO₃

Lithium Carbonate

li2co3

1189

Na₂CO₃

Sodium Carbonate

na2co3

1190

C₂O₄^--

oxalate anion

c2o4

1191

C₂H₂O₄

Oxalic Acid

oxalic

1192

C₂H₃NO₃

Oxamic acid

oxamic

1193

C₄H₄O₂

2(5H)-Furanone

furanone

1194

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1195

C₂H₄N₂O₂

Oxalamide

oxalamide

1196

C₂H₄N₂S₂

Ethanedithioamide

c79403

1197

C₂H₄CO₃

Ethylene carbonate

etco3

1198

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1199

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1200

C₄H₅NO

3-Methylisoxazole

isox3m

1201

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1202

C₄H₅NS

4-Methylthiazole

c693958

1203

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1204

C₅H₆O

2-methylfuran

furan2m

1205

C₅H₆O

3-Methylfuran

furan3m

1206

C₅H₆S

Thiophene, 2-methyl-

c554143

1207

C₅H₆S

Thiophene, 3-methyl-

c616444

1208

C₄H₆O₂

2,3-Butanedione

c431038

1209

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1210

C₄H₆O₂

Crotonic Acid

crot

1211

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1212

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1213

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1214

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1215

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1216

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1217

C₄H₆OS

Vinyl sulfoxide

c1115157

1218

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1219

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1220

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1221

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1222

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1223

C₄H₇NO

2-Pyrrolidinone

c616455

1224

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1225

C₄H₇NO

Methacrylamide

c79390

1226

C₄H₇NO

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

c1120645

1227

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1228

C₃H₇ONO

Propyl nitrite

prono

1229

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1230

CH₃CH(NH₂)COOH

Alanine

alanine

1231

CH₃NHCH₂COOH

Sarcosine

sarcosine

1232

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1233

NH₂COOC₂H₅

Urethane

urethane

1234

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1235

C₅H₈O

Cyclopentanone

c120923

1236

C₅H₈O

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

c1487156

1237

C₅H₈O

Methyl cyclopropyl ketone

c765435

1238

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1239

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1240

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1241

C₄H₈O₂

1,3-Dioxane

dioxan13

1242

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1243

C₄H₈O₂

1,4-Dioxane

dioxan14

1244

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1245

C₄H₈OS

s-Ethyl thioacetate

c625605

1246

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1247

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1248

C₄H₉NO

Butanamide

c541355

1249

C₄H₉NO

Propanamide, 2-methyl-

c563837

1250

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1251

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1252

C₅H₁₀O

2-methylbutyraldehyde

2meba

1253

C₅H₁₀O

2-Pentanone

mpk

1254

C₅H₁₀O

Cyclopentanol

c96413

1255

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1256

C₅H₁₀O

Pentanal

pal

1257

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1258

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1259

C₅H₁₀S

Cyclopentanethiol

c1679078

1260

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1261

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1262

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1263

C₄H₁₀O₂

1,3-Butanediol

budiol13

1264

C₄H₁₀O₂

1,4-Butanediol

budiol14

1265

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1266

C₄H₁₀OS

Diethyl sulfoxide

c70291

1267

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1268

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1269

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1270

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1271

C₅H₁₂O

1-Pentanol

pentanol1

1272

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1273

C₅H₁₂O

2-Pentanol

peol2

1274

C₅H₁₂O

3-Pentanol

pentan3ol

1275

C₅H₁₂O

Butane, 1-methoxy-

meobu

1276

C₅H₁₂O

Propane, 1-ethoxy-

proet

1277

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1278

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1279

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1280

C₅H₁₂S

1-Pentanethiol

c110667

1281

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1282

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1283

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1284

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1285

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1286

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1287

C₅H₁₂S

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

c6163640

1288

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1289

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1290

B₂F₄

Diboron tetrafluoride

b2f4

1291

B₂Cl₄

Diboron tetrachloride

b2cl4

1292

C₂F₄

Tetrafluoroethylene

c2f4

1293

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1294

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1295

CFClCClF

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

cfclcclf

1296

CFClCFCl

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

cfclcfcl

1297

C₂FCl₃

fluorotrichloroethene

c2fcl3

1298

C₂Cl₄

Tetrachloroethylene

c2cl4

1299

CF₃OF

Trifluoromethylhypofluorite

cf3of

1300

SOF₄

Sulfur tetrafluoride oxide

sof4

1301

AsF₅

Arsenic pentafluoride

asf5

1302

PCl₅

Phosphorus pentachloride

pcl5

1303

SF₅

Sulfur pentafluoride

sf5

1304

SF₅⁺

pentafluoro sulfur cation

sf5+

1305

SbCl₅

Antimony pentachloride

sbcl5

1306

BrF₅

bromine pentafluoride

brf5

1307

ClF₅

chlorinepentafluoride

clf5

1308

CF₃CHO

trifluoroacetaldehyde

cf3cho

1309

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1310

CHFClCHClF

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

chfclchclf

1311

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1312

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1313

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1314

CHFClCHFCl

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

chfclchfcl

1315

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1316

CF₃COOH

trifluoroacetic acid

cf3cooh

1317

C₄H₃ClO

Furan, 2-chloro

fur2cl

1318

C₄H₃ClO

Furan,3-chloro

fur3cl

1319

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1320

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1321

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1322

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1323

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1324

C₄H₈Cl₂

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

c2211678

1325

C₄H₈Cl₂

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

c4028562

1326

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1327

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1328

C₆H₅CH₂

benzyl radical

benzyl

1329

C₆H₅CH₃

toluene

1330

C₇H₈

cycloheptatriene

cht

1331

C₇H₈

Norbornadiene

norbor

1332

C₇H₈

Quadricyclane

qucy

1333

C₇H₁₂

Norbornane

nor

1334

C₇H₁₄

cycloheptane

c7h14

1335

C₇H₁₆

2-methylhexane

2mhex

1336

C₇H₁₆

3-methylhexane

hex3m

1337

C₇H₁₆

heptane

1338

C₆H₇N

2-Methylpyridine

1339

C₆H₅NH₂

aniline

1340

C₆H₁₃N

2-Methylpiperidine

pip2m

1341

C₆H₁₃N

cyclohexanamine

cham

1342

C₆H₁₅N

triethylamine

tea

1343

N₂O₅

Dinitrogen pentoxide

n2o5

1344

C₄H₂O₃

Maleic Anhydride

malan

1345

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1346

C₆H₅O

phenoxy radical

phenoxy

1347

C₅H₅NO

2(1H)-Pyridinone

c72762006

1348

C₅H₅NO

2(3H)-Pyridinone

c9000048

1349

C₅H₅NO

2(5H)-Pyridinone

c9000037

1350

C₅H₅NO

2-Pyridinol

c109104

1351

C₅H₅NO

3(2H)-Pyridinone

c9000004

1352

C₅H₅NO

3(4H)-Pyridinone

c9000026

1353

C₅H₅NO

3(6H)-Pyridinone

c9000015

1354

C₅H₅NO

3-Pyridinol

c109002

1355

C₅H₅NO

4(1H)-Pryidinone

c9000060

1356

C₅H₅NO

4(3H)-Pryidinone

c9000059

1357

C₅H₅NO

4-Pyridinol

c626642

1358

C₆H₅OH

phenol

1359

C₆H₆O

2,4-Cyclohexadienone

c24599573

1360

C₆H₆O

2,5-Cyclohexadienone

c5664335

1361

C₆H₅SH

Benzenethiol

phsh

1362

HO₂CCHNH₂CH₂OH

Serine

serine

1363

C₅H₈O₂

Acetylacetone

acac

1364

C₄H₈O₂S

Sulfolane

sulfolane

1365

CH(C₂H₃)₃

trivinyl methane

tvm

1366

C₆H₁₀O

cyclohexanone

chexo

1367

C₆H₁₂O

hexanal

c6h12o

1368

C₃H₇OC₃H₇

di-n-propyl ether

propr

1369

CF₃COO^-

trifluoro acetate anion

cf3coo-

1370

CF₃COF

trifluoroacetyl fluoride

cf3cof

1371

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1372

PF₆

Hexafluorophosphate neutral

pf6

1373

PF₆^-

Hexafluorophosphate ion

pf6-

1374

SeF₆

Selenium hexafluoride

sef6

1375

SF₅Cl

sulfur chloropentafluoride

sf5cl

1376

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1377

CF₃CHCl₂

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

cf3chcl2

1378

CHCl₂CClF₂

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

chcl2cclf2

1379

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1380

C₆H₅F

Fluorobenzene

bzf

1381

C₆H₅Cl

chlorobenzene

bzcl

1382

C₆H₅Br

bromobenzene

bzbr

1383

C₈H₆

Calicene

calicene

1384

C₆H₅CCH

phenylacetylene

phac

1385

C₈H₆

benzocyclobutadiene

bcbd

1386

C₈H₆

Pentalene

pentalene

1387

C₆H₅CHCH₂

Styrene

styrene

1388

C₈H₈

cyclooctatetraene

cot

1389

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1390

CH₃C₆H₄CH₃

meta-xylene

mxylene

1391

CH₃C₆H₄CH₃

paraxylene

pxylene

1392

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1393

C₈H₁₆

cyclooctane

cyclooct

1394

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1395

C₈H₁₈

Octane

c8h18

1396

C₆H₅CN

phenyl cyanide

phcn

1397

C₆H₁₂N₂

Triethylenediamine

ted

1398

C₄O₄^--

squarate dianion

c4o4--

1399

S₈

Octasulfur

1400

C₆H₄O₂

parabenzoquinone

pbq

1401

C₄H₄N₂O₂

Uracil

uracil

1402

C₆H₅OCH₃

Anisole

anisole

1403

C₅H₉NO₂

Proline

proline

1404

C₆H₁₂O₂

Methyl pivalate

c598981

1405

C₆H₁₂O₂

Hexanoic acid

hexa

1406

C₄F₄

tetrafluorcyclobutadiene

c4f4

1407

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1408

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1409

CF₂ClCF₂Cl

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

cf2clcf2cl

1410

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1411

CF₂ClCFCl₂

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

cf2clcfcl2

1412

CF₃CCl₃

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

cf3ccl3

1413

C₂F₆

hexafluoroethane

c2f6

1414

IF₇

Iodine heptafluoride

if7

1415

C₆H₄F₂

metadifluorobenzene

mdfb

1416

C₆H₄F₂

orthodifluorobenzene

odfb

1417

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1418

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1419

C₉H₈

Indene

indene

1420

C₉H₈

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

snt

1421

C₉H₁₂

n-propyl benzene

prbz

1422

C₉H₂₀

Nonane

nonane

1423

C(CN)₄

tetracyanomethane

c5n4

1424

C₅H₄N₄

purine

1425

C₈H₇N

Indole

indole

1426

C₃H₃N₃O₃

cyanuric acid

cyanuric

1427

C₆H₅NO₂

Nitrobenzene

c6h5no2

1428

C₆H₅COOH

benzoic acid

benzo

1429

CH₃COC₆H₅

acetophenone

acph

1430

C₃Cl₃N₃

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

c3cl3n3

1431

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1432

C₁₀H₈

Azulene

azu

1433

C₁₀H₈

naphthalene

naph

1434

C₁₀H₁₆

adamantane

1435

C₆N₄

Tetracyanoethylene

tcne

1436

C₆N₄^-

tetracyanoethylene anion

tcne-

1437

C₁₀H₂₂

Decane

decane

1438

C₄F₆

perfluorobutadiene

c4f6

1439

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1440

C₃F₈

perfluoropropane

c3f8

1441

Fe(CO)₅

Iron pentacarbonyl

ipc

1442

Fe(C₅H₅)₂

ferrocene

fecp2

1443

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1444

C₁₂H₈

Acenaphthylene

acenaph

1445

C₁₂H₈

biphenylene

biph

1446

C₁₂H₁₀

biphenyl

1447

C₁₂H₁₀

Heptalene

heptalene

1448

C₆H₁₂O₆

Inositol

inositol

1449

C₆F₆

hexafluorobenzene

c6f6

1450

C₁₄H₁₀

Anthracene

anth

1451

C₁₄H₁₀

Phenanthrene

phenanthrene

1452

C₁₂H₁₀N₂

azobenzene

1453

C₁₆H₁₀

Pyrene

pyrene

1454

C₁₈H₁₂

Tetracene

tetracene

1455

C₂₄H₁₂

Coronene

coronene

1456

C₆₀

Buckminsterfullerene

c60

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