III.F.1. (I.A.4.)

List of which calculations are completed at wB97X-D /6-31G**

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	²P	K_h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²B₂	C_2v
30	BH₃⁺	boron trihydride cation		C_2v
31	AlH₃	aluminum trihydride	¹A₁^'	D_3h
32	AlH₃^-	aluminum trihydride anion		C_3v
33	BH₄	borohydride	²B₂	C_2v
34	BH₄^-	borohydride anion	¹A₁	T_d
35	C	Carbon atom	³P₀	K_h
36	Si^-	Silicon atom anion	⁴S	K_h
37	Ge	Germanium atom	³P	K_h
38	Ge^-	Germanium anion	⁴S	K_h
39	Ge⁺	Germanium cation	²P	K_h
40	CH	Methylidyne	²Π_1/2	C_∞v
41	SiH	Silylidyne	²Π	C_∞v
42	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
43	GeH	germylidene	²Π	C_∞v
44	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
45	CH₂^-	methylene anion	²B₁	C_2v
46	GeH₂	germylene	¹A₁	C_2v
47	CH₃	Methyl radical	²A₁	D_3h
48	SiH₃	Silyl radical	²A₁	C_3v
49	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
50	GeH₃	Germyl radical	²A₁	C_3v
51	GeH₃⁺	germyl cation	¹A₁^'	D_3h
52	CH₄	Methane	¹A₁	T_d
53	CH₄^-	Methane anion	²A₁	T_d
54	CH₄^-	Methane anion	²A₁	C_3v
55	SiH₂D₂	silane-d2
56	SiH₄	Silane	¹A₁	T_d
57	GeH₄	Germane	¹A₁	T_d
58	SiH₅⁺	Silane, protonated
59	N	Nitrogen atom	⁴S	K_h
60	P	Phosphorus atom	⁴S	K_h
61	V⁺	Vanadium atom cation	⁵D	K_h
62	As	Arsenic atomic	⁴S	K_h
63	As^-	Arsenic anion	³P	K_h
64	As⁺	Arsenic cation	³P	K_h
65	PH	phosphorus monohydride	³Σ^-	C_∞v
66	AsH	Arsenic monohydride	³Σ	C_∞v
67	NH₂	Amino radical	²B₁	C_2v
68	NH₂⁺	Amino cation	³B₁	C_2v
69	NH₂⁺	Amino cation	¹A₁	C_2v
70	NH₃	Ammonia	¹A₁	C_3v
71	NH₃^-	Ammonia anion	²A₁	C_3v
72	PH₃	Phosphine	¹A₁	C_3v
73	PH₃⁺	Phosphine cation	²A₁	C_3v
74	AsH₃	Arsine	¹A₁	C_3v
75	AsH₃⁺	Arsine cation	²A₁	C_3v
76	AsH₄⁺	Arsonium
77	NH₄	Ammonium radical
78	NH₄⁺	ammonium cation	¹A₁	T_d
79	PH₄	Phosphoranyl radical
80	PH₄⁺	phosphonium cation
81	O	Oxygen atom	³S	K_h
82	S	Sulfur atom	³P	K_h
83	S	Sulfur atom
84	S^-	Sulfur atom anion	²P	K_h
85	S⁺	Sulfur atom cation	⁴S	K_h
86	Se	Selenium atom	³P	K_h
87	Se^-	Selenium atom anion	²P	K_h
88	Se⁺	Selenium atom cation	⁴S	K_h
89	OH	Hydroxyl radical	²Π	C_∞v
90	OH^-	hydroxide anion	¹Σ	C_∞v
91	OH⁺	hydoxyl cation	³Σ	C_∞v
92	HS^-	mercapto anion	¹Σ	C_∞v
93	HS⁺	sulfur monohydride cation	³Σ	C_∞v
94	CrH	Chromium hydride	⁶Σ	C_∞v
95	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
96	HSe	Selenium monohydride	²Π	C_∞v
97	HSe^-	selenium monohydride anion	¹Σ	C_∞v
98	HSe⁺	selenium monohydride cation	³Σ	C_∞v
99	H₂O	Water	¹A₁	C_2v
100	H₂O^-	water anion	²A₁	C_2v
101	H₂O^-	water anion	²A^'	C_s
102	H₂O⁺	water cation	²B₁	C_2v
103	HDO	Water-d1	¹A₁	C_2v
104	H₂S	Hydrogen sulfide	¹A₁	C_2v
105	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
106	H₂Se	Hydrogen selenide	¹A₁	C_2v
107	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
108	H₃O⁺	hydronium cation	¹A₁	C_3v
109	H₃S⁺	Sulfonium cation	¹A₁	C_3v
110	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
111	F	Fluorine atom	²P	K_h
112	F^-	Fluorine atom anion	¹S	K_h
113	F⁺	Fluorine atom cation	³S	K_h
114	F⁺	Fluorine atom cation	¹D	K_h
115	Cl	Chlorine atom	²P	K_h
116	Cl^-	Chlorine atom anion	¹S	K_h
117	Cl⁺	Chlorine atom cation	³P	K_h
118	Cl⁺	Chlorine atom cation	¹D	K_h
119	Br	Bromine atom	²P	K_h
120	Br^-	Bromine atom anion	¹S	K_h
121	Br⁺	Bromine atom cation	³P	K_h
122	HF	Hydrogen fluoride	¹Σ	C_∞v
123	HF^-	hydrogen fluoride anion	²Σ	C_∞v
124	HF⁺	hydrogen fluoride cation	²Π	C_∞v
125	HCl	Hydrogen chloride	¹Σ	C_∞v
126	HCl^-	hydrogen chloride anion	²Σ	C_∞v
127	HCl⁺	hydrogen chloride cation	²Π	C_∞v
128	HBr	hydrogen bromide	¹Σ	C_∞v
129	HBr^-	hydrogen bromide anion	²Σ	C_∞v
130	HBr⁺	hydrogen bromide cation	²Π	C_∞v
131	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
132	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
133	Ne	Neon atom
134	Kr	Krypton atom	¹S	K_h
135	Kr⁺	Krypton cation	²P	K_h
136	HeLi⁺	Helium Lithium cation
137	ArH⁺	Argon hydride cation	¹Σ	C_∞v
138	KrH⁺	Protonated Krypton	¹Σ	C_∞v
139	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
140	NaLi	lithium sodium	¹Σ	C_∞v
141	Na₂	Sodium diatomic	¹Σ_g	D_∞h
142	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
143	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
144	NaK⁺	Sodium Potassium diatomic cation		1
145	BeMg	Beryllium Magnesium	¹Σ	C_∞v
146	LiAl	Lithium Aluminum
147	NaAl	Sodium aluminum	¹Σ	C_∞v
148	BAl	Boron Aluminum	³Σ	C_∞v
149	BGa	Boron Gallium	³Σ	C_∞v
150	AlGa	Aluminum Gallium	³Σ	C_∞v
151	AlGa	Aluminum Gallium	¹Σ	C_∞v
152	HBBH	Diborane(2)	³Σ_G	D_∞h
153	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
154	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
155	B₂H₆	Diborane	¹A_g	D_2h
156	B₂H₆⁺	Diborane cation
157	CaC	Calcium monocarbide
158	BSi	Boron silicide	⁴Σ	C_∞v
159	BSi	Boron silicide	²Σ	C_∞v
160	GeC	Germanium monocarbide	¹Σ	C_∞v
161	SiGe	Silicon Germanium
162	C₂H	Ethynyl radical	²Σ	C_∞v
163	C₂H^-	Ethynyl anion	¹Σ	C_∞v
164	C₂H₂	Acetylene	¹Σ_g	D_∞h
165	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
166	C₂H₂⁺	acetylene cation
167	H₂CC^-	vinylidene anion
168	HCCH^-	acetylene anion
169	HCCH^-	acetylene anion
170	Si₂H₂	disilyne
171	Si₂H₂	disilyne
172	Si₂H₂	disilyne
173	Si₂H₂	disilyne
174	CH₃Li	methyl lithium	¹A₁	C_3v
175	CH₂BH	methyleneborane	¹A₁	C_2v
176	C₂H₃	vinyl	²A^'	C_s
177	C₂H₃^-	vinyl anion	¹A^'	C_s
178	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
179	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
180	C₂H₄	Ethylene	¹A_g	D_2h
181	C₂H₄⁺	Ethylene cation	²B₃	D₂
182	Si₂H₄	Disilene
183	Si₂H₄	Disilene
184	Si₂H₄	Disilene
185	CH₃BH₂	methylborane	¹A^'	C_s
186	C₂H₅	Ethyl radical	²A^'	C_s
187	C₂H₆	Ethane	¹A_1g	D_3d
188	Si₂H₆	disilane	¹E_u	D_3d
189	LiN	Lithium Nitride	³Σ	C_∞v
190	LiP	Lithium monophosphide
191	LiP	Lithium monophosphide
192	MgN	Magnesium Nitride
193	MgN	Magnesium Nitride
194	BP	Boron monophosphide	³Π	C_∞v
195	BP	Boron monophosphide	¹Σ	C_∞v
196	GaP	Gallium monophosphide	³Σ	C_∞v
197	GaP	Gallium monophosphide	¹Σ	C_∞v
198	GaAs	Gallium arsenide	³Π
199	GaAs	Gallium arsenide	¹Σ
200	CN	Cyano radical	²Σ	C_∞v
201	SiP	Silicon monophosphide	²Π	C_∞v
202	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
203	N₂	Nitrogen diatomic
204	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
205	PN	Phosphorus mononitride	¹Σ	C_∞v
206	HCN	Hydrogen cyanide	¹Σ	C_∞v
207	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
208	HNC⁺	hydrogen isocyanide cation
209	HCP⁺	Phosphaethyne cation
210	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
211	LiNH₂	lithium amide
212	HBNH	Boranimine	¹Σ	C_∞v
213	H₂NN	Isodiazene
214	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
215	CH₂NH	Methanimine	¹A^'	C_s
216	CH₂NH⁺	Methanimine cation
217	CHNH₂	aminomethylene
218	CHNH₂⁺	Aminocarbene cation
219	BH₂NH₂	Boranamine
220	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
221	N₂H₄	Hydrazine	¹A	C₂
222	CH₃NH₂	methyl amine	¹A^'	C_s
223	SiH₃NH₂	Silane, amino
224	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
225	BH₃PH₃	borane phosphine
226	BH₃NH₃	borane ammonia	¹A₁	C_3v
227	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
228	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
229	N₂H₇⁺	ammonia ammonium dimer
230	LiSe	Lithium monoselenide
231	CaO	Calcium monoxide	¹Σ	C_∞v
232	CaS	Calcium sulfide	¹Σ	C_∞v
233	BO	boron monoxide	²Σ	C_∞v
234	GaO	Gallium monoxide	²Σ	C_∞v
235	GaS	Gallium monosulfide
236	CO	Carbon monoxide	¹Σ	C_∞v
237	CO^-	carbon monoxide anion	²Π	C_∞v
238	CO⁺	carbon monoxide cation	²Σ	C_∞v
239	SiO	Silicon monoxide	¹Σ	C_∞v
240	SiS	silicon monosulfide	¹Σ	C_∞v
241	CSe	Carbon monoselenide	¹Σ	C_∞v
242	GeO	Germanium monoxide	¹Σ	C_∞v
243	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
244	GeS	Germanium monosulfide	¹Σ	C_∞v
245	SiSe	Silicon Monoselenide
246	SiSe⁺	Silicon Monoselenide cation
247	GeSe	Germanium monoselenide
248	NO	Nitric oxide	²Π	C_∞v
249	NO^-	nitric oxide anion	³Σ	C_∞v
250	NO⁺	nitric oxide cation	¹Σ	C_∞v
251	NS	Mononitrogen monosulfide	²Π	C_∞v
252	PO	Phosphorus monoxide	²Π	C_∞v
253	PS	phosphorus sulfide	²Σ	C_∞v
254	NSe	Nitrogen monoselenide	²Π	C_∞v
255	AsS	Arsenic monosulfide	²Π	C_∞v
256	PSe	Phosphorus monoselenide	²Π	C_∞v
257	AsSe	Arsenic monoselenide	²Π	C_∞v
258	O₂	Oxygen diatomic	³Σ_g	D_∞h
259	O₂^-	oxygen diatomic anion	²Π	D_∞h
260	O₂^--	dioxygen dianion
261	SO	Sulfur monoxide	³Σ	C_∞v
262	SO	Sulfur monoxide	¹Σ	C_∞v
263	SO⁺	sulfur monoxide cation	²Π	C_∞v
264	S₂	Sulfur diatomic	³Σ_g	D_∞h
265	SeO	Selenium monoxide	³Σ	C_∞v
266	Se₂	Selenium diatomic	³Σ_g	D_∞h
267	LiOH	lithium hydroxide	¹Σ	C_∞v
268	KOH	Potassium hydroxide	¹Σ	C_∞v
269	BeOH	beryllium monohydroxide	²A^'	C_s
270	HBO	Boron hydride oxide	¹Σ	C_∞v
271	HBS	hydrogen boron sulfide	¹Σ	C_∞v
272	COH	Hydroxymethylidyne
273	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
274	HCO	Formyl radical	²A^'	C_s
275	HCO^-	formyl anion	¹A^'	C_s
276	HCO⁺	Formyl cation	¹Σ	C_∞v
277	HNO	Nitrosyl hydride	¹A^'	C_s
278	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
279	NOH	Hydroxyimidogen	³A^"	C_s
280	NOH⁺	O-protonated nitric oxide	²A^'	C_s
281	HO₂⁺	Hydroperoxy cation	³A^"	C_s
282	HSO⁺	Sulfur Monoxide, S-protonated
283	SOH	Sulfur Hydroxide
284	SOH⁺	Sulfur Monoxide, protonated
285	H₂CO	Formaldehyde	¹A₁	C_2v
286	H₂CO^-	formaldehyde anion	²A^'	C_s
287	H₂CO^-	formaldehyde anion
288	H₂CO⁺	formaldehyde cation	²B₂	C_2v
289	H₂CS	Thioformaldehyde	¹A₁	C_2v
290	H₂CS^-	thioformaldehyde anion
291	H₂CS^-	thioformaldehyde anion
292	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
293	H₂CSe	Selenoformaldehyde
294	H₂NO	nitroxide	²B₁	C_2v
295	H₂NO	nitroxide	²A^'	C_s
296	H₂O₂	Hydrogen peroxide	¹A	C₂
297	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
298	H₂OO	water oxide
299	HOSH	hydrogen thioperoxide
300	H₂S₂	Disulfane	¹A	C₂
301	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
302	H₂Se₂	hydrogen diselenide
303	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
304	CH₃O^-	methoxy anion	¹A₁	C_3v
305	CH₃O⁺	Methoxy cation	³A₁	C_3v
306	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
307	NH₂OH	hydroxylamine	¹A^'	C_s
308	NH₂OH⁺	Hydroxylamine cation
309	NH₂SH	Thiohydroxylamine
310	NH₂SH	Thiohydroxylamine
311	NH₃S	sulfidoazane
312	CH₃OH	Methyl alcohol	¹A^'	C_s
313	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
314	CH₃SH	Methanethiol	¹A^'	C_s
315	CH₃SH⁺	Methanethiol cation	²A^"	C_s
316	SiH₃OH	silanol
317	NH₂OH₂⁺	protonated hydroxylamine
318	NH₃OH⁺	N-protonated hydroxylamine
319	H₂OH₂O	water dimer	¹A^'	C_s
320	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
321	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
322	LiF	lithium fluoride	¹Σ	C_∞v
323	LiCl	lithium chloride	¹Σ	C_∞v
324	NaF⁺	sodium fluoride cation	²Σ	C_∞v
325	LiBr	Lithium Bromide	¹Σ	C_∞v
326	LiF⁺	lithium fluoride cation	²Π	C_∞v
327	TiCl	Titanium Monochloride	⁴Σ	C_∞v
328	ZnF	Zinc monofluoride	²Σ	C_∞v
329	CaBr	Calcium monobromide
330	BF	Boron monofluoride	¹Σ	C_∞v
331	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
332	GaF	Gallium monofluoride	¹Σ	C_∞v
333	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
334	AlBr	Aluminum monobromide
335	GaCl	Gallium monochloride	¹Σ_G	C_∞v
336	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
337	GaBr	Gallium monobromide
338	CF	Fluoromethylidyne	²Π	C_∞v
339	SiF	silicon monofluoride	²Π	C_∞v
340	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
341	SiCl	Clorosilylidyne	²Π	C_∞v
342	CBr	Carbon monobromide	²Π	C_∞v
343	GeF	Germanium monofluoride	²Π	C_∞v
344	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
345	GeCl	Germanium monochloride	²Π	C_∞v
346	GeCl⁺	Germanium monochloride cation
347	SiBr	Silicon monobromide	²Π	C_∞v
348	SiBr⁺	Silicon monobromide cation
349	NCl	nitrogen monochloride	³Σ	C_∞v
350	AsCl	Arsenic monochloride	³Σ	C_∞v
351	PBr	Phosphorus monobromide
352	FO	Oxygen monofluoride	²Π	C_∞v
353	ClO	Monochlorine monoxide	²Π	C_∞v
354	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
355	SF	Monosulfur monofluoride	²Π	C_∞v
356	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
357	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
358	BrO	Bromine monoxide	²Π	C_∞v
359	BrO⁺	Bromine monoxide cation
360	SBr	Sulfur monobromide radical
361	SBr⁺	Sulfur monobromide cation
362	SeCl	Selenium monochloride	²Π	C_∞v
363	SeBr	Selenium monobromide
364	BrCl	Bromine monochloride	¹Σ	C_∞v
365	F₂	Fluorine diatomic	¹Σ_g	D_∞h
366	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
367	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
368	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
369	ClF⁺	clorine monofluoride cation	²Π	C_∞v
370	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
371	BrF	Bromine monofluoride	¹Σ	C_∞v
372	Br₂	Bromine diatomic	¹Σ_g	D_∞h
373	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
374	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
375	HCF	Fluoromethylene	¹A^'	C_s
376	HCF	Fluoromethylene	³A^"	C_s
377	HSiF	fluorosilylene
378	HSiCl	Chlorosilylene
379	HSiBr	monobromosilylene
380	HOF	Hypofluorous acid	¹A^'	C_s
381	HOCl	hypochlorous acid	¹A^'	C_s
382	HOCl⁺	hypochlorous acid cation
383	F₂H⁺	Fluorine, protonated	¹A^'	C_s
384	ClFH⁺	Chlorine fluoride, F-protonated
385	FClH⁺	Chlorine fluoride, Cl-protonated
386	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
387	CH₂Br	bromomethyl radical
388	CH₂F	fluoromethyl radical	²A	C_s
389	CH₂F⁺	fluoromethyl cation
390	CH₂Cl⁺	chloromethyl cation
391	CH₂Cl	chloromethyl radical	²A^'	C_s
392	CH₂Cl	chloromethyl radical	²B₁	C_2v
393	NH₂Cl	chloramine	¹A^'	C_s
394	CH₃F⁺	methyl fluoride cation
395	CH₃F	Methyl fluoride	¹A₁	C_3v
396	CH₃Cl	Methyl chloride	¹A₁	C_3v
397	CH₃Cl⁺	Methyl chloride cation
398	SiH₃F	monofluorosilane	¹A₁	C_3v
399	SiH₃Cl	chlorosilane	¹A₁	C₁
400	CH₃Br	methyl bromide	¹A₁	C_3v
401	GeH₃F	monofluorogermane
402	GeH₃Cl	monochlorogermane
403	SiH₃Br	bromosilane	¹A₁	C_3v
404	NH₃Cl⁺	protonated monochloroammonia
405	CH₃ClH⁺	methyl chloride, protonated
406	NH₄Cl	Ammonium chloride
407	LiNe⁺	Lithium Neon cation
408	Ar₂	Argon diatomic	¹S_g	D_∞h
409	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
410	C₃	carbon trimer	¹Σ_g	D_∞h
411	C₃	carbon trimer	¹A₁	C_2v
412	SiC₂	Silicon dicarbide
413	C₃H₄	cyclopropene	¹A₁	C_2v
414	CH₂CCH₂	allene	¹A₁	D_2d
415	CH₃CCH	propyne	¹A^'	C_3v
416	C₃H₆	Cyclopropane	¹A₁^'	D_3h
417	CH₂CHCH₃	Propene	¹A^'	C_s
418	C₃H₇	n-Propyl radical	²A^"	C₁
419	C₃H₇⁺	cyclopropane, protonated
420	CH₃CHCH₃	Isopropyl radical	²A	C₂
421	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
422	C₃H₈	Propane	¹A₁	C_2v
423	Si₃H₈	trisilane
424	LiCN	lithium cyanide	¹Σ	C*V LiCN
425	KCN	Potassium cyanide	¹Σ	C_∞v
426	KCN	Potassium cyanide	¹Σ	C_∞v
427	KCN	Potassium cyanide	¹A^'	C_s
428	ZnCN	Zinc monocyanide	²Σ	C_∞v
429	ZnNC	Zinc isocyanide	²Σ	C_∞v
430	AlCN	Aluminum monocyanide
431	AlNC	Aluminum isocyanide
432	CNN	Diazocarbene
433	N₃	azide radical	²Π_g	D_∞h
434	N₃⁺	azide cation	³Σ_g	D_∞h
435	N₃⁺	azide cation	³Σ	C_∞v
436	HN₃	hydrogen azide	¹A^'	C_s
437	HN₃⁺	Hydrazoic acid cation
438	HNCNH	diiminomethane	¹A	C₂
439	HNNNH⁺	1,2-Triazadienium
440	NH₂NN⁺	hydrazoic acid, protonated
441	CH₃CN	Acetonitrile	¹A₁	C_3v
442	CH₃CN^-	acetonitrile anion	²E	C_3v
443	CH₃CN^-	acetonitrile anion	²A^'	C_s
444	CHNCH₂	2H-Azirine
445	CHNHCH	1H-Azirine
446	H₂CCNH	Ethenimine
447	H₂CNCH	methyleneaminomethylene
448	HCCNH₂	Ethynamine
449	HCNCH₂⁺	2H-Azirine cation
450	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
451	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
452	NH₂CNH⁺	cyanamide, cn protonated
453	NH₃CN⁺	cyanamide, amine protonated
454	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
455	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
456	CH₃CH₂NH₂	Ethylamine
457	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
458	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
459	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
460	Li₂O	dilithium oxide	¹Σ_g	D_∞h
461	Na₂O	disodium monoxide	¹Σ_g	Linear
462	Na₂O	disodium monoxide	¹A₁	C_2v
463	Na₂S	Sodium sulfide
464	Na₂S	Sodium sulfide
465	LiO₂	Lithium dioxide
466	NaO₂	Sodium superoxide
467	NCO	isocyanato radical	²Π	C_∞v
468	N₂O	Nitrous oxide	¹Σ	C_∞v
469	N₂O^-	Nitrous oxide anion	²A^'	C_s
470	CO₂	Carbon dioxide	¹Σ_g	D_∞h
471	OCS	Carbonyl sulfide	¹Σ	C_∞v
472	CS₂	Carbon disulfide	¹Σ_g	D_∞h
473	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
474	OCSe	Carbonyl selenide	¹Σ	C_∞v
475	SCSe	Carbon sulfide selenide
476	NO₂	Nitrogen dioxide	²A₁	C_2v
477	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
478	NSO	sulfinyl amidogen
479	SNO	Nitrogen oxide sulfide
480	O₃	Ozone	¹A₁	C_s
481	SO₂	Sulfur dioxide	¹A₁	C_2v
482	SSO	Disulfur monoxide	¹A^'	C_s
483	S₃	Sulfur trimer	¹A₁	C_2v
484	S₃	Sulfur trimer
485	SeO₂	Selenium dioxide	¹A₁	C_2v
486	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
487	HCCO	ketenyl radical	²Π	C_∞v
488	HCCO	ketenyl radical	²A^"	C_s
489	HCNO	fulminic acid	¹Σ	C_∞v
490	HNCS	Isothiocyanic acid
491	HSCN	thiocyanic acid	¹A^'	C_s
492	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
493	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
494	HOCO	Hydrocarboxyl radical	¹A^'	cis
495	HOCO	Hydrocarboxyl radical	¹A^'	trans
496	O₃H⁺	protonated ozone	¹A^'	C_s
497	O₃H⁺	protonated ozone
498	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
499	C₂H₂O	Oxirene	¹A₁	C_2v
500	CH₂CO	Ketene	¹A₁	C_2v
501	CH₂CS	Thioketene
502	Be(OH)₂	Beryllium hydroxide
503	Be(OH)₂	Beryllium hydroxide
504	H₂COO	Dioxymethyl radical	²A^'	C_s
505	H₂COO⁺	dioxymethyl cation	²A^'	C_s
506	HCOOH	Formic acid	¹A^'	C_s
507	HCOOH	Formic acid
508	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
509	BH₃CO	Borane carbonyl	¹A₁	C_3v
510	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
511	CH₂COH⁺	ketene, protonated
512	CH₂NOH	formaldoxime	¹A^'	C_s
513	CH₃NO	nitrosomethane	¹A^'	C_s
514	CNOH₃	1,2-oxaziridine	¹A	C₁
515	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
516	CHSNH₂	thioformamide
517	NHCHSH	Methanimidothioic acid
518	C₂H₄O	Ethylene oxide	¹A₁	C_2v
519	C₂H₄O⁺	ethylene oxide cation
520	CH₃CHO	Acetaldehyde	¹A^'	C_s
521	CH₃CHO⁺	acetaldehyde cation
522	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
523	C₂H₄S	Thiirane	¹A₁	C_2v
524	CH₂CHSH	Ethenethiol
525	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
526	NH₂CHOH⁺	Formamide, O-protonated
527	CH₃SSH	Hydrogen methyl disulfide
528	HSCH₂SH	Methanedithiol
529	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
530	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
531	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
532	NH₂CH₂OH	aminomethanol
533	CH₃CH₂OH	Ethanol	¹A^'	C_s
534	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
535	CH₃CH₂SH	ethanethiol	¹A^'	C_s
536	CH₃CH₂SH	ethanethiol	¹A	C₁
537	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
538	CH₃SCH₃⁺	dimethyl sulfide cation
539	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
540	CNF	iso cyanogen fluoride	¹Σ	C_∞v
541	BrCN	Cyanogen bromide	¹Σ	C_∞v
542	FBO	Boron monofluoride monoxide
543	BeBr₂	Beryllium bromide
544	CaBr₂	Calcium dibromide
545	BF₂	Boron difluoride radical	²A₁	C_2v
546	FNO	Nitrosyl fluoride	¹A^'	C_s
547	ClNO	Nitrosyl chloride	¹A^'	C_s
548	FNS	Thionitrosyl fluoride	¹A^'	C_s
549	FSN	Thiazyl fluoride	¹A^'	C_s
550	OPCl	Phosphorus oxychloride
551	CF₂	Difluoromethylene	¹A₁	D_∞h
552	CFCl	chlorofluoromethylene	¹A^'	C_s
553	SiF₂	Silicon difluoride	¹A₁	C_2v
554	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
555	GeCl₂	Germanium dichloride	¹A₁	C_2v
556	CBr₂	dibromomethylene	¹A₁	C_2v
557	CBr₂	dibromomethylene	³B₁	C_2v
558	FOO⁺	Fluorine dioxide cation
559	OClO	Chlorine dioxide	²B₁	D_∞h
560	OClO^-	Chlorine dioxide anion	¹A^'	C_s
561	ClSO	Sulfur chloride oxide	²A^"	C_s
562	BrOO	Bromine dioxide
563	OBrO	Bromine dioxide radical	²B₁	C_2v
564	PF₂	Phosphorus difluoride
565	PF₂⁺	Phosphorus difluoride cation
566	FClO	chlorosyl fluoride	¹A^'	C_s
567	ClOF	Chlorine hypofluorite	¹A^'	C_s
568	SF₂	sulfur difluoride	¹A₁	C_2v
569	SeF₂	Selenium difluoride
570	SeCl₂	Selenium Dichloride
571	SBr₂	Sulfur dibromide
572	SeBr₂	Selenium dibromide
573	Br₃^-	tribromide anion
574	SFCl	Sulfur chloride fluoride
575	HCCF	Fluoroacetylene	¹Σ	C_∞v
576	HCCBr	bromoacetylene	¹Σ	C_∞v
577	CHCl₂	dichloromethyl radical	²B₁	C_2v
578	CHCl₂	dichloromethyl radical	²A^'	C_s
579	CHF₂	difluoromethyl radical	²A	C_s
580	CHF₂⁺	difluoromethyl cation
581	CHFCl	Chlorofluoromethyl radical
582	CHFCl⁺	Chlorofluoromethyl cation
583	CHCl₂⁺	dichloromethyl cation
584	CHBr₂	dibromomethyl radical
585	NHF₂	difluoramine
586	NHCl₂	dichloroamine
587	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
588	SiH₂F₂	difluorosilane
589	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
590	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
591	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
592	CH₂Br₂	dibromomethane	¹A₁	C_2v
593	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
594	CH₃MgBr	Methyl Magnesium Bromide
595	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
596	CH₂FOH	fluoromethanol
597	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
598	CHClCH₃	1-chloroethyl radical	²A	C₁
599	C₂H₅Br	Ethyl bromide	¹A^'	C_s
600	C₄	Carbon tetramer	³Σ_g	D_∞h
601	C₄	Carbon tetramer
602	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
603	C₄H₄	Tetrahedrane
604	C₄H₆	1-Methylcyclopropene	¹A	C₁
605	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
606	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
607	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
608	C₂N₂	Cyanogen	¹Σ_g	D_∞h
609	As₄	Arsenic tetramer	¹A₁	T_d
610	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
611	H₂CNCN	cyanamide, methylene
612	HNCCNH	Ethenediimine
613	CH₃N₃	methyl azide	¹A^'	C_s
614	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
615	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
616	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
617	C₂H₅CN	ethyl cyanide	¹A^'	C_s
618	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
619	H₂NCHCHNH₂	diaminoethylene
620	CH₇N₃	triaminomethane
621	C₄H₈	cyclobutane	¹A₁	D_2d
622	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
623	N(SiH₃)₃	trisilylamine
624	(CH₃)₃NH⁺	protonated trimethyl amine
625	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
626	K₂O₂	dipotassium dioxide
627	C₃O	Tricarbon monoxide	¹Σ	C_∞v
628	ONNO	NO dimer	¹A_g	trans C2H
629	ONNO	NO dimer	¹A₁	cis C2V
630	S₂N₂	Disulfur dinitride	¹A_G	D_2h
631	CS₃^--	Carbonotrithioate
632	NO₃^-	nitrate anion	¹A₁^'	D_3h
633	SO₃	Sulfur trioxide	¹A₁^'	D_3h
634	SO₃^--	Sulfate dianion
635	S₄	Sulfur tetramer
636	S₄	Sulfur tetramer
637	S₄	Sulfur tetramer
638	HNO₃	Nitric acid	¹A^'	C_s
639	NH₂NO₂	nitramide	¹A^'	C_s
640	C₃H₂O	Propadienal
641	C₃H₂O	Propadienal
642	C₂H₂O₂	Ethanedial	¹A_g	C_2h
643	C₂H₃NO	Nitrosoethylene
644	CH₃NCO	methylisocyante
645	HOCH₂CN	cyanomethanol
646	CH₃NO₂	Methane, nitro-	¹A^'	C_s
647	H₃AlO₃	Aluminum hydroxide
648	CH₂CHCHO	Acrolein	¹A^'	C_s
649	CH₂CHCHO	Acrolein
650	NH₂CONH₂	Urea	¹A₁	C_2v
651	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
652	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
653	CH₂C(OH)NH₂	1-amino vinyl alchohol
654	CH₃C(OH)=NH	Ethaninidic acid
655	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
656	HCONHCH₃	N-methylformamide	¹A^'	CS cis
657	HCONHCH₃	N-methylformamide	¹A^'	CS trans
658	CH₃CSNH₂	Ethanethioamide
659	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
660	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
661	C₃H₅OH	Cyclopropanol	¹A	C₁
662	C₃H₆O	Acetone enol	¹A^'	C_s
663	CH₃CH₂CHO	Propanal	¹A^'	C_s
664	CH₃COCH₃	Acetone	¹A₁	C_2v
665	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
666	C₃H₇OH	1-Propanol
667	Li₂F₂	Lithium fluoride dimer
668	FNO₂	Nitryl fluoride	¹A₁	C_2v
669	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
670	ClONO	chlorine nitrite	¹A^'	CS cis
671	CF₂O	Carbonic difluoride	¹A₁	C_2v
672	CF₂O⁺	Carbonic difluoride cation
673	BF₃⁺	boron trifluoride cation
674	BClF₂	Chlorodifluoroborane
675	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
676	BCl₃⁺	Boron Trichloride cation
677	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
678	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
679	CF₂Cl	difluorochloromethyl radical
680	SiF₃	Silicon trifluoride radical	²A₁	C_3v
681	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
682	CFCl₂	dichlorofluoromethyl radical
683	CBr₃	tribromomethyl radical
684	ClO₂F	Chloryl fluoride	¹A^'	C_s
685	ClOOCl	Dichlorine dioxide	¹A	C₂
686	SSCl₂	Thiothionyl chloride
687	NF₃	Nitrogen trifluoride	¹A₁	C_3v
688	NCl₃	nitrogen trichloride	¹A₁	C_3v
689	AsCl₃	Arsenous trichloride	¹A₁	C_3v
690	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
691	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
692	ClF₃	Chlorine trifluoride	¹A₁	C_2v
693	HClO₃	Chloric Acid	¹A^'	C_s
694	HClO₃	Chloric Acid	¹A	C₁
695	CHF₃	Methane, trifluoro-	¹A₁	C_3v
696	SiHF₃	trifluorosilane
697	CHCl₃	Chloroform	¹A₁	C_3v
698	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
699	CHFClBr	fluorochlorobromomethane	¹A	C₁
700	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
701	CHBr₂F	dibromofluoromethane
702	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
703	AsF₃H⁺	Arsenic trifluoride, protonated
704	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
705	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
706	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
707	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
708	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
709	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
710	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
711	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
712	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
713	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
714	CH₂BrCH₂Cl	1-bromo-2-chloroethane
715	CH₂BrCH₂Cl	1-bromo-2-chloroethane
716	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
717	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
718	CH₂CHCH₂F	Allyl Fluoride
719	CH₂CHCH₂F	Allyl Fluoride
720	CH₃CHCHF	trans-1-Fluoro-1-propene
721	CH₂FCH₂OH	2-fluoroethanol
722	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
723	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
724	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
725	CH₂FCH₂CH₃	1-Fluoropropane
726	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
727	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
728	B₅H₉	pentaborane9
729	C₅H₄	pentatetraene
730	C₅H₆	Propellane	¹A₁	D_3h
731	C₅H₈	Bicyclo[1.1.1]pentane
732	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
733	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
734	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
735	C₄H₅N	Pyrrole	¹A₁	C_2v
736	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
737	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
738	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
739	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
740	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
741	B₂O₃	diboron trioxide
742	B₂O₃	diboron trioxide
743	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
744	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
745	CHOOCHO	diformyl ether
746	C₃H₃NO	Isoxazole	¹A^'	C_s
747	C₃H₃NS	Thiazole
748	C₄H₄O	Furan	¹A₁	C₂
749	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
750	C₄H₄Se	selenophene
751	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
752	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
753	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
754	CH₂CHSCHCH₂	Divinyl sulfide
755	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
756	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
757	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
758	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
759	C₄H₁₀O	Methyl propyl ether	¹A	C₁
760	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
761	C₄H₉SH	1-Butanethiol
762	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
763	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
764	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
765	GeF₄	Germanium tetrafluoride	¹A₁	T_d
766	CCl₄	Carbon tetrachloride	¹A₁	T_d
767	CBrCl₂F	bromodichlorofluoromethane
768	CBr₂ClF	dibromochlorofluoromethane
769	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
770	CFBr₃	fluorotribromomethane	¹A₁	C_3v
771	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
772	CBr₄	Carbon tetrabromide	¹A₁	T_d
773	SiBr₄	Silicon tetrabromide	¹A₁	T_d
774	GeBr₄	Germanium tetrabromide
775	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
776	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
777	SeF₄	Selenium tetrafluoride
778	SCl₄	Sulfur tetrachloride
779	CH₂ClCCCl	1,3-dichloropropyne
780	CHCl₂CCH	3,3-dichloropropyne
781	CHCl₂CHO	dichloroacetaldehyde
782	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
783	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
784	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
785	CH₂FCH₂CH₂F	1,3-difluoropropane
786	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
787	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
788	C₂H₂N₂O	Furazan
789	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
790	C₆H₆	Prismane
791	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
792	C₆H₆	Benzene	¹A_1g	D_6h
793	C₆H₆	Benzvalene	¹A₁	C_2v
794	C₆H₆	Dewar Benzene
795	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
796	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
797	C₆H₁₀	3-Hexyne	¹A₁	C_2v
798	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
799	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
800	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
801	C₃H₂O₃	vinylene carbonate
802	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
803	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
804	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
805	C₅H₆O	2H-Pyran
806	C₅H₆O	Pentadienal
807	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
808	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
809	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
810	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
811	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
812	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
813	C₄F₂	difluorobutadiyne
814	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
815	C₂ClF₃	Ethene, chlorotrifluoro-
816	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
817	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
818	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
819	C₂Br₄	tetrabromoethene
820	SiF₅^-	silicon pentafluoride anion
821	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
822	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
823	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
824	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
825	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
826	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
827	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
828	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
829	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
830	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
831	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
832	C₄H₈O₂	Butanoic acid	¹A	C₁
833	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
834	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
835	CH(CN)₃	tricyanomethane
836	HN=C=C(CN)₂	Dicyanoketenimine
837	C₅H₄O₂	furfural	¹A^'	OCCO cis
838	C₅H₄O₂	furfural	¹A^'	OCCO trans
839	C₇H₁₀	Norbornene
840	C₆H₁₂O	Oxepane
841	F₂CCCF₂	tetrafluoroallene
842	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
843	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
844	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
845	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
846	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
847	C₈H₈	cubane	¹A_1G	O_h
848	S₄N₄	Tetrasulfur tetranitride
849	C₆H₅CHO	benzaldehyde	¹A^'	C_s
850	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
851	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
852	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
853	C₆H₄Cl₂	1,4-dichlorobenzene
854	C₆H₅NO	nitrosobenzene	¹A^'	C_s
855	C₉H₂₀	Nonane	¹A₁	C_2v
856	C₃F₆	hexafluoropropene
857	C₈H₁₈O	1-Octanol
858	C₁₀H₈	naphthalene	¹A_g	D_2h
859	C₁₀H₁₀	bullvalene
860	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
861	C₁₂H₈	biphenylene	¹A_g	D_2h
862	S₂F₁₀	disulphur decafluoride
863	C₁₃H₁₀	Fluorene
864	C₁₄H₁₄	Bibenzyl	¹A	C₂
865	C₆H₅COC₆H₅	benzophenone	¹A	C₂
866	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	Sc	Scandium atom	sc
56	Sc⁺	Scandium cation	sc+
57	BH^-	boron monohydride anion	bh-
58	BH⁺	boron monohydride cation	bh+
59	AlH	aluminum monohydride	alh
60	AlH^-	aluminum monohydride anion	alh-
61	AlH⁺	aluminum monohydride cation	alh+
62	ScH	Scandium monohydride	sch
63	BH₂	boron dihydride	bh2
64	BH₂^-	boron dihydride anion	bh2-
65	BH₂⁺	Boron dihydride cation	bh2+
66	AlH₂	aluminum dihydride	alh2
67	AlH₂^-	aluminum dihydride anion	alh2-
68	AlH₂⁺	aluminum dihydride cation	alh2+
69	BH₃	boron trihydride	bh3
70	BH₃^-	boron trihydride anion	bh3-
71	AlH₃⁺	aluminum trihydride cation	alh3+
72	ScH₃	Scandium trihydride	sch3
73	GaH₃	Gallium trihydride	gah3
74	AlH₄^-	Aluminum tetrahydride anion	alh4-
75	C^-	Carbon atom anion	c-
76	C⁺	Carbon atom cation	c+
77	Si	Silicon atom	si
78	Si⁺	Silicon atom cation	si+
79	Ti	Titanium atom	ti
80	Ti^-	Titanium atom anion	ti-
81	Ti⁺	Titanium atom cation	ti+
82	Sn	Tin atom	sn
83	Sn⁺	Tin cation	sn+
84	CH^-	methylidyne anion	ch-
85	CH⁺	Methylidyne cation	ch+
86	SiH^-	silicon monohydride anion	sih-
87	CH₂	Methylene	ch2
88	CH₂⁺	methylene cation	ch2+
89	SiH₂	silicon dihydride	sih2
90	SiH₂^-	silicon dihydride anion	sih2-
91	SiH₂⁺	silicon dihydride cation	sih2+
92	GeH₂^-	germylene anion	geh2-
93	CH₃^-	methyl anion	ch3-
94	CH₃⁺	methyl cation	ch3+
95	SiH₃^-	Silyl anion	sih3-
96	CD₄	methane-d4	cd4
97	CH₂D₂	methane-d2	ch2d2
98	CH₃D	methane-d	ch3d
99	CH₄⁺	Methane cation	ch4+
100	CHD₃	methane-d3	chd3
101	SiH₄⁺	Silane cation	sih4+
102	SnH₄	Stannane	snh4
103	N^-	Nitrogen atom anion	n-
104	N⁺	Nitrogen atom cation	n+
105	P^-	Phosphorus atom anion	p-
106	P⁺	Phosphorus atom cation	p+
107	V	Vanadium atom	v
108	Sb	Antimony atom	sb
109	NH	Imidogen	nh
110	NH^-	Imidogen anion	nh-
111	NH⁺	imidogen cation	nh+
112	PH^-	phosphorus monohydride anion	ph-
113	PH⁺	phosphorus monohydride cation	ph+
114	AsH⁺	Arsenic monohydride cation	ash+
115	SbH	Antimony monohydride	sbh
116	ND₂	Amidogen-d2	nd2
117	NH₂^-	amino anion	nh2-
118	PH₂	Phosphino radical	ph2
119	PH₂^-	Phosphino anion	ph2-
120	PH₂⁺	Phosphino cation	ph2+
121	AsH₂	Arsenic dihydride	ash2
122	AsH₂⁺	Arsenic dihydride cation	ash2+
123	ND₃	Ammonia-d3	nd3
124	NH₃⁺	ammonia cation	nh3+
125	SbH₃	Stibine	sbh3
126	O^-	Oxygen atom anion	o-
127	O⁺	Oxygen atom cation	o+
128	Cr	Chromium atom	cr
129	Te	Tellurium atom	te
130	Te⁺	Tellurium atom cation	te+
131	DO	Hydroxyl-d	od
132	DS	Mercapto-d	ds
133	HS	Mercapto radical	hs
134	TeH	Telluryl radical	teh
135	D₂O	Deuterium oxide	d2o
136	D₂S	Hydrogen sulfide-d2	d2s
137	H₂S^-	Hydrogen sulfide anion	h2s-
138	H₂Te	Hydrogen Telluride	h2te
139	Mn	Manganese atom	mn
140	I	Iodine atom	iodine
141	I^-	Iodine atom anion	iodine-
142	I⁺	Iodine atom cation	iodine+
143	DF	Hydrofluoric acid-d	df
144	DCl	Hydrochloric acid-d	dcl
145	HI	Hydrogen iodide	hi
146	HI⁺	Hydrogen iodide cation	hi+
147	H₂F⁺	dihydrogen fluoride cation	h2f+
148	H₂I⁺	Iodonium	h2i+
149	Ne	Neon atom	ne
150	Ne^-	Neon atom anion	ne-
151	Ne⁺	Neon atom cation	ne+
152	Ar	Argon atom	ar
153	Ar^-	Argon atom anion	ar-
154	Ar⁺	Argon atom cation	ar+
155	Fe	Iron atom	fe
156	Xe	Xenon atom	xe
157	NeH	neon hydrogen	neh
158	NeH⁺	neon hydrogen cation	neh+
159	XeH⁺	Xenon, protonated	xeh+
160	Co	Cobalt atom	cobalt
161	Ni	Nickel atom	ni
162	Li₂	Lithium diatomic	li2
163	Li₂^-	lithium diatomic anion	li2-
164	Li₂⁺	lithium diatomic cation	li2+
165	NaLi^-	lithium sodium anion	lina-
166	NaLi⁺	lithium sodium cation	lina+
167	LiK	Lithium Potassium	lik
168	NaK	Sodium Potassium	nak
169	K₂	Potassium diatomic	k2
170	Cu₂	Copper diatomic	cu2
171	LiBe	Lithium Beryllium	libe
172	LiMg	Lithium magnesium	limg
173	NaBe	Sodium Beryllium	nabe
174	NaMg	Sodium Magnesium	namg
175	Be₂	Beryllium diatomic	be2
176	Be₂^-	Beryllium diatomic anion	be2-
177	Be₂⁺	Beryllium diatomic cation	be2+
178	Mg₂	Magnesium diatomic	mg2
179	Mg₂^-	magnesium diatomic anion	mg2-
180	Mg₂⁺	magnesium diatomic cation	mg2+
181	Ca₂	Calcium diatomic	ca2
182	LiB	Lithium boride	lib
183	BeB	Beryllium monoboride	beb
184	B₂	Boron diatomic	b2
185	B₂^-	Boron diatomic anion	b2-
186	B₂⁺	Boron diatomic cation	b2+
187	Al₂	Aluminum diatomic	al2
188	Al₂^-	aluminum diatomic anion	al2-
189	Al₂⁺	aluminum diatomic cation	al2+
190	Ga₂	Gallium diatomic	ga2
191	LiBH₄	Lithium borohydride	libh4
192	Al₂H₆	dialane	al2h6
193	Ga₂H₆	digallane	ga2h6
194	LiC	Lithium Carbide	lic
195	BeC	Beryllium Carbide	bec
196	BC	boron monocarbide	bc
197	BC^-	boron monocarbide anion	bc-
198	BC⁺	boron monocarbide cation	bc+
199	AlC	Aluminum carbide	alc
200	C₂	Carbon diatomic	c2
201	C₂^-	carbon diatomic anion	c2-
202	C₂⁺	carbon diatomic cation	c2+
203	SiC	silicon monocarbide	sic
204	SiC^-	silicon monocarbide anion	sic-
205	SiC⁺	silicon monocarbide cation	sic+
206	Si₂	Silicon diatomic	si2
207	Si₂^-	silcon diatomic anion	si2-
208	Si₂⁺	silcon diatomic cation	si2+
209	Ge₂	Germanium diatomic	ge2
210	C₂H⁺	Ethynyl cation	c2h+
211	ZnCH₂	Zinc methylene	znch2
212	CCH₂	vinylidene	vinylidene
213	CuCH₃	monomethyl copper	cuch3
214	ZnCH₃	Zinc monomethyl	znch3
215	C₂H₄^-	Ethylene anion	c2h4-
216	CH₃CH	methylmethylene	ch3ch
217	CH₂SiH₂	silaethylene	ch2sih2
218	C₂H₅^-	Ethyl anion	c2h5-
219	C₂H₅⁺	Ethyl cation	c2h5+
220	C₂H₆⁺	ethane cation	c2h6+
221	CH₃SiH₃	methyl silane	ch3sih3
222	GeH₃CH₃	methyl germane	geh3ch3
223	C₂H₇⁺	Ethane, protonated	c2h7+
224	LiN⁺	Lithium Nitride cation	lin+
225	BeN	Beryllium mononitride	ben
226	BeN^-	Beryllium mononitride anion	ben-
227	BeN⁺	Beryllium mononitride cation	ben+
228	BN^-	boron nitride anion	bn-
229	AlN^-	aluminum mononitride anion	aln-
230	AlN⁺	aluminum mononitride cation	aln+
231	AlP	Aluminum monophosphide	alp
232	GaN	Gallium mononitride	gan
233	BN	boron nitride	bn
234	BN⁺	boron nitride cation	bn+
235	AlN	Aluminum nitride	aln
236	CN^-	cyanide anion	cn-
237	CN⁺	Cyano cation	cn+
238	CP	Carbon monophosphide	cp
239	CP^-	carbon monophosphide anion	cp-
240	CP⁺	carbon monophosphide cation	cp+
241	SiN	Silicon nitride	sin
242	SiN^-	silicon mononitride anion	sin-
243	SiN⁺	silicon mononitride cation	sin+
244	SiP^-	Silicon monophosphide anion	sip-
245	SiP⁺	Silicon monophosphide cation	sip+
246	TiN	Titanium mononitride	tin
247	N₂⁺	diatomic nitrogen cation	n2+
248	PN^-	phosphorus nitride anion	pn-
249	PN⁺	phosphorus nitride cation	pn+
250	P₂	Phosphorus diatomic	p2
251	P₂^-	phosphorus diatomic anion	p2-
252	P₂⁺	phosphorus diatomic cation	p2+
253	AsN	Arsenic mononitride	asn
254	AsP	Arsenic monophosphide	asp
255	SbN	Antimony nitride	sbn
256	As₂	Arsenic diatomic	as2
257	HNB	hydrogen nitrogen boron	hnb
258	HNC	hydrogen isocyanide	hnc
259	HCN^-	Hydrogen cyanide anion	hcn-
260	HCP	Phosphaethyne	hcp
261	NNH	Dinitrogen monohydride	nnh
262	HPO	Hydrogen phosphorus oxide	hpo
263	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
264	CNH₂	Aminomethylidyne radical	cnh2
265	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
266	H₂CN	Dihydrogen cyanide radical	h2cn
267	H₂CN⁺	hydrocyanonium cation	h2cn+
268	HCNH	methyleneazane	hcnh
269	HCNH⁺	N-protonated HCN	hcnh+
270	N₂H₂	(E)-diazene	n2h2
271	N₂H₂	(Z)-Diazene	n2h2z
272	CH₂PH	Phosphaethene	ch3p
273	N₂H₄⁺	hydrazine cation	n2h4+
274	P₂H₄	Diphosphine	p2h4
275	CH₃NH₂⁺	methyl amine cation	ch3nh2+
276	CH₃PH₂	Methyl phosphine	ch3ph2
277	CH₃NH₃⁺	protonated methylamine	ch3nh3+
278	NH₃NH₃	Ammonia Dimer	nh3nh3
279	LiO	lithium oxide	lio
280	LiO^-	lithium oxide anion	lio-
281	LiO⁺	lithium oxide cation	lio+
282	LiS	Lithium monosulfide	lis
283	LiS⁺	Lithium sulfide cation	lis+
284	NaO	sodium monoxide	nao
285	NaO^-	sodium oxide anion	nao-
286	NaO⁺	sodium oxide cation	nao+
287	KO	Potassium monoxide	ko
288	KO⁺	Potassium monoxide cation	ko+
289	NaS	Sodium sulfide	nas
290	CuO	Copper Monoxide	cuo
291	BeO	beryllium oxide	beo
292	BeO^-	Beryllium monoxide anion	beo-
293	BeO⁺	Beryllium monoxide cation	beo+
294	BeS	beryllium sulfide	bes
295	MgO	magnesium oxide	mgo
296	MgO^-	magnesium oxide anion	mgo-
297	MgO⁺	magnesium oxide cation	mgo+
298	MgS	magnesium sulfide	mgs
299	MgS^-	magnesium sulfide anion	mgs-
300	MgS⁺	magnesium sulfide cation	mgs+
301	ZnO	zinc monoxide	zno
302	ZnS	Zinc sulfide	zns
303	BeS^-	Beryllium monosulfide anion	bes-
304	BeS⁺	Beryllium monosulfide cation	bes+
305	BO^-	boron monoxide anion	bo-
306	AlO	Aluminum monoxide	alo
307	AlO^-	Aluminum monoxide anion	alo-
308	AlO⁺	aluminum monoxide cation	alo+
309	BS	boron sulfide	bs
310	BS^-	boron monosulfide anion	bs-
311	BS⁺	boron monosulfide cation	bs+
312	AlS	Aluminum sulfide	als
313	AlS^-	aluminum monosulfide anion	als-
314	AlS⁺	aluminum monosulfide cation	als+
315	ScO	Scandium monoxide	sco
316	BO⁺	boron monoxide cation	bo+
317	CS	carbon monosulfide	cs
318	CS^-	carbon monosulfide anion	cs-
319	CS⁺	carbon monosulfide cation	cs+
320	SiO^-	silicon monoxide anion	sio-
321	SiO⁺	silicon monoxide cation	sio+
322	SiS^-	silicon monosulfide anion	sis-
323	SiS⁺	silicon monosulfide cation	sis+
324	TiO	Titanium monoxide	tio
325	CSe^-	Carbon monoselenide anion	cse-
326	CSe⁺	Carbon monoselenide cation	cse+
327	NS^-	nitrogen sulfide anion	ns-
328	NS⁺	nitrogen sulfide cation	ns+
329	PO^-	phosphorus monoxide anion	po-
330	PO⁺	phosphorus monoxide cation	po+
331	PS^-	phosphorus monosulfide anion	ps-
332	PS⁺	phosphorus monosulfide cation	ps+
333	VO	Vanadium monoxide	vo
334	AsO	Arsenic monoxide	aso
335	O₂⁺	diatomic oxygen cation	o2+
336	SO^-	sulfur monoxide anion	so-
337	S₂^-	sulfur diatomic anion	s2-
338	S₂⁺	sulfur diatomic cation	s2+
339	SeO^-	selenium monoxide anion	seo-
340	SeO⁺	selenium monoxide cation	seo+
341	SeS	Selenium monosulfide	ses
342	SeS^-	selenium monosulfide anion	ses-
343	SeS⁺	selenium monosulfide cation	ses+
344	TeO	Tellurium monoxide	teo
345	Se₂^-	selenium diatomic anion	se2-
346	Se₂⁺	selenium diatomic cation	se2+
347	Te₂	Tellurium diatomic	te2
348	NaOH	sodium hydroxide	naoh
349	MgOH	magnesium hydroxide	mgoh
350	CaOH	Calcium monohydroxide	caoh
351	HCS	Thioformyl radical	hcs
352	HCS^-	Thioformyl anion	hcs-
353	HCS⁺	Thioformyl cation	hcs+
354	HNO^-	Nitrosyl hydride anion	hno-
355	HNS	Sulfur imide	hns
356	HNS^-	Sulfur imide anion	hns-
357	HO₂	Hydroperoxy radical	ho2
358	HO₂^-	Hydroperoxy anion	ho2-
359	HS₂	Thiosulfeno radical	hs2
360	HOCH	hydroxycarbene	hoch
361	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
362	CH₂OH	Hydroxymethyl radical	ch2oh
363	CH₃O	Methoxy radical	ch3o
364	CH₃S	thiomethoxy	ch3s
365	NH₃O	Ammonia Oxide	nh3o
366	H₂POH	Phosphinous acid	h2poh
367	H₃PO	Phosphine oxide	h3po
368	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
369	CH₃OH^-	Methyl alcohol anion	ch3oh-
370	CH₃SeH	Methane selenol	ch3seh
371	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
372	H₂ONH₃	Water Ammonia Dimer	h2onh3
373	LiCl^-	lithium chloride anion	licl-
374	LiCl⁺	lithium chloride cation	licl+
375	NaF	sodium fluoride	naf
376	NaF^-	sodium fluoride anion	naf-
377	KF	Potassium Fluoride	kf
378	NaCl	Sodium Chloride	nacl
379	NaCl^-	sodium chloride anion	nacl-
380	NaCl⁺	sodium chloride cation	nacl+
381	KCl	Potassium Chloride	kcl
382	CuF	Copper monofluoride	cuf
383	LiBr^-	lithium bromide anion	libr-
384	LiBr⁺	lithium bromide cation	libr+
385	CuCl	Copper monochloride	cucl
386	NaBr	Sodium Bromide	nabr
387	NaBr^-	sodium bromide anion	nabr-
388	NaBr⁺	sodium bromide cation	nabr+
389	KBr	Potassium Bromide	kbr
390	LiI	Lithium Iodide	lii
391	NaI	Sodium Iodide	nai
392	KI	Potassium Iodide	ki
393	LiF^-	lithium fluoride anion	lif-
394	BeF	Beryllium monofluoride	bef
395	BeF^-	Beryllium monofluoride anion	bef-
396	BeF⁺	Beryllium monofluoride cation	bef+
397	BeCl	beryllium monochloride	becl
398	MgF	Magnesium monofluoride	mgf
399	MgF^-	magnesium fluoride anion	mgf-
400	MgF⁺	magnesium fluoride cation	mgf+
401	CaF	Calcium monofluoride	caf
402	MgCl	magnesium monochloride	mgcl
403	MgCl^-	magnesium monochloride anion	mgcl-
404	MgCl⁺	magnesium monochloride cation	mgcl+
405	CaCl	calcium monochloride	cacl
406	ZnF^-	Zinc monofluoride anion	znf-
407	ZnF⁺	Zinc monofluoride cation	znf+
408	ZnCl	Zinc monochloride	zncl
409	BeCl^-	beryllium monochloride anion	becl-
410	BeCl⁺	beryllium monochloride cation	becl+
411	BF^-	Boron monofluoride anion	bf-
412	BF⁺	Boron monofluoride cation	bf+
413	AlF^-	Aluminum monofluoride anion	alf-
414	AlF⁺	Aluminum monofluoride cation	alf+
415	BCl	boron monochloride	bcl
416	BCl^-	boron monochloride anion	bcl-
417	BCl⁺	boron monochloride cation	bcl+
418	AlCl	Aluminum monochloride	alcl
419	AlCl^-	aluminum monochloride anion	alcl-
420	AlCl⁺	aluminum monochloride cation	alcl+
421	ScF	Scandium monofluoride	scf
422	BBr	Boron monobromide	bbr
423	AlI	Aluminum monoiodide	ali
424	CF^-	carbon monofluoride anion	cf-
425	CF⁺	carbon monofluoride cation	cf+
426	CCl	carbon monochloride	ccl
427	CCl^-	carbon monochloride anion	ccl-
428	CCl⁺	carbon monochloride cation	ccl+
429	SiF^-	silicon monofluoride anion	sif-
430	SiCl^-	silicon monochloride anion	sicl-
431	SiCl⁺	silicon monochloride cation	sicl+
432	NF	nitrogen fluoride	nf
433	NF^-	nitrogen monofluorine anion	nf-
434	NF⁺	nitrogen monofluoirde cation	nf+
435	NCl^-	nitrogen monochloride anion	ncl-
436	NCl⁺	nitrogen monochloride cation	ncl+
437	PF	phosphorus monofluoride	pf
438	PF^-	phosphorus monofluoride anion	pf-
439	PF⁺	phosphorus monofluoride cation	pf+
440	PCl	phosphorus chloride	pcl
441	PCl^-	phosphorus monochloride anion	pcl-
442	PCl⁺	phosphorus monochloride cation	pcl+
443	AsF	Arsenic monofluoride	asf
444	NBr	nitrogen monobromide	nbr
445	SbF	Antimony monofluoride	sbf
446	SbCl	Antimony monochloride	sbcl
447	FO^-	flourine oxide anion	fo-
448	FO⁺	fluorine monoxide cation	fo+
449	ClO^-	chlorine monoxide anion	clo-
450	SF^-	sulfur monofluoride anion	sf-
451	SCl	sulfur monochloride	scl
452	SCl^-	sulfur monochloride anion	scl-
453	BrO^-	Bromine monoxide anion	bro-
454	SeF	Selenium monofluoride	sef
455	IO	Iodine monoxide	io
456	ClF^-	clorine monofluoride anion	clf-
457	Cl₂	Chlorine diatomic	cl2
458	Cl₂^-	chlorine diatomic anion	cl2-
459	BrF^-	bromine fluoride anion	brf-
460	BrF⁺	bromine fluoride cation	brf+
461	BrCl^-	bromine chloride anion	brcl-
462	BrCl⁺	bromine chloride cation	brcl+
463	IF	Iodine monofluoride	if
464	ICl	Iodine monochloride	icl
465	IBr	Iodine monobromide	ibr
466	I₂	Iodine diatomic	i2
467	I₂⁺	Iodine diatomic cation	i2+
468	HCCl	Chloromethylene	hccl
469	CHBr	bromomethylene	chbr
470	DOCl	Hypochlorous acid-d	docl
471	HOBr	Hypobromous acid	hobr
472	HOBr⁺	Hypobromous acid cation	hobr+
473	HOI	Hypoiodous acid	hoi
474	FHF	Hydrogen difluoride	fhf
475	FHF^-	Hydrogen difluoride anion	fhf-
476	NH₂F	monofluoroamine	nh2f
477	H₂F₂	Hydrogen fluoride dimer	h2f2
478	CD₃F	methylfluoride-d3	cd3f
479	CD₃Cl	methyl chloride d3	cd3cl
480	CH₃I	methyl iodide	ch3i
481	SiH₃I	Silyl Iodide	sih3i
482	Ne₂	Neon diatomic	ne2
483	Ne₂⁺	Neon diatomic cation	ne2+
484	Li₃	Lithium trimer	li3
485	Li₃⁺	Lithium trimer cation	li3+
486	C₃⁺	carbon trimer cation	c3+
487	C₃H₃	cyclopropenyl radical	cpr
488	C₃H₃	Propargyl radical	propargyl
489	C₃H₃^-	Propargyl anion	c3h3-
490	C₃H₃⁺	cyclopropenyl cation	cpr+
491	C₃H₃⁺	Propargyl cation	c3h3+
492	C₃H₅	Allyl radical	allyl
493	C₃H₅⁺	Allyl cation	allyl+
494	CH₃CHCH	1-propenyl radical	ch3chch
495	Zn(CH₃)₂	dimethyl zinc	dmz
496	SiH₂(CH₃)₂	dimethylsilane	dms
497	NaCN	Sodium Cyanide	nacn
498	CuCN	Copper cyanide	cucn
499	CN₂	3H-Diazirin-3-ylidene	cn2
500	NCN	Cyanoimidogen	ncn
501	N₃^-	azide anion	n3-
502	HCCN	cyanomethylene	hccn
503	HCNN	diazomethyl radical	hcnn
504	CH₂N₂	diazirine	ch2n2
505	CH₂NN	diazomethane	ch2nn
506	NH₂CN	cyanamide	cyanamide
507	CH₃CN⁺	Acetonitrile cation	ch3cn+
508	CH₃NC	methyl isocyanide	ch3nc
509	CH₂CHNH	vinylazine	ch2chnh
510	CH₃CHN	methylmethaniminyl radical	ch3chn
511	NHCHNH₂	aminomethanimine	cn2h4
512	C₂H₅N	Aziridine	c2h5n
513	CH₂CHNH₂	aminoethene	aminoethene
514	CH₂NCH₃	N-methylmethanimine	nmm
515	CH₃CHNH	ethanimine	ethanimine
516	NH₂BHNH₂	diaminoborane	nh2bhnh2
517	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
518	CH₃NHCH₃	Dimethylamine	ch3nhch3
519	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
520	Li₂O⁺	dilithium oxide cation	li2o+
521	Li₂S	dilithium sulfide	li2s
522	CCO	Dicarbon monoxide	cco
523	CNO^-	fulminate	cno-
524	NCO^-	cyanate	nco-
525	SCN	thiocyanato radical	scn
526	SCN^-	thiocyanide anion	scn-
527	BO₂	Boron dioxide	bo2
528	BO₂^-	Boron dioxide anion	bo2-
529	BO₂⁺	Boron dioxide cation	bo2+
530	N₂O⁺	Nitrous oxide cation	n2o+
531	NNS	Nitrogen sulfide	nns
532	PPO	Phosphorus oxide phosphide	ppo
533	CO₂^-	Carbon dioxide anion	co2-
534	CO₂⁺	Carbon dioxide cation	co2+
535	OCS⁺	Carbonyl sulfide cation	cos+
536	SiO₂	silicon dioxide	sio2
537	CS₂^-	Carbon disulfide anion	cs2-
538	CS₂⁺	Carbon disulfide cation	cs2+
539	TiO₂	Titanium dioxide	tio2
540	SiS₂	Silicon disulfide	sis2
541	GeS₂	Germanium disulfide	ges2
542	CSe₂	Carbon diselenide	cse2
543	SCTe	Carbon sulfide Telluride	scte
544	NO₂^-	Nitrogen dioxide anion	no2-
545	PO₂	Phosphorus dioxide	po2
546	PO₂^-	Phosphorus dioxide anion	po2-
547	PO₂⁺	Phosphorus dioxide cation	po2+
548	AsO₂	Aresenic dioxide	aso2
549	O₃^-	Ozone anion	o3-
550	O₃⁺	Ozone cation	o3+
551	SO₂^-	Sulfur dioxide anion	so2-
552	SO₂⁺	Sulfur dioxide cation	so2+
553	S₃^-	Sulfur trimer anion	s3-
554	S₃⁺	Sulfur trimer cation	s3+
555	TeO₂	Tellurium Dioxide	teo2
556	CS₂H⁺	Carbon disulfide, protonated	cs2h+
557	HNCO	Isocyanic acid	hnco
558	HOCN	cyanic acid	hocn
559	HCO₂^-	formate anion	hco2-
560	HNNO	nitrosoazane	hnno
561	HCOO	formate neutral radical	hcoo
562	HOCO⁺	Hydrocarboxyl cation	hoco+
563	HNO₂	Nitrous acid	hno2
564	HNO₂⁺	nitrous acid cation	hno2+
565	CH₂CO⁺	Ketene cation	ch2co+
566	HCCOH	ethynol	hccoh
567	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
568	NH₂NO	Nitrosamide	nh2no
569	CH₂O₂	Dioxirane	diox
570	H₂O₃	Hydrogen trioxide	h2o3
571	HSSSH	trisulfane	hsssh
572	NaOCH₃	Sodium methoxide	naoch3
573	CH₂CHO	Vinyloxy radical	ch2cho
574	CH₃CO	Acetyl radical	ch3co
575	CH₃CO^-	Acetyl anion	ch3co-
576	CH₃CO⁺	acetyl cation	ch3co+
577	CHONH₂	formamide	formamide
578	CH₂OOH	CH2OOH radical	ch2ooh
579	CH₃OO	methylperoxy radical	ch3oo
580	CH₃OO^-	methylperoxy anion	ch3oo-
581	CH₃OO⁺	methylperoxy cation	ch3oo+
582	CH₂CHOH	ethenol	ch2choh
583	H₂CONH₂⁺	protonated formamide	h2conh2+
584	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
585	CH₂(OH)₂	methanediol	ch2o2h2
586	CH₃OOH	Methyl peroxide	ch3ooh
587	H₂OH₂CO	water formaldehyde dimer	h2oh2co
588	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
589	CH₃CH₂O	Ethoxy radical	ethoxy
590	CH₃OCH₂	methoxymethyl radical	ch3och2
591	CH₃OHH₂O	methanol water dimer	ch3ohh2o
592	H₂OCH₃OH	water methanol dimer	h2och3oh
593	CuF₂	Copper difluoride	cuf2
594	ZnF₂	Zinc difluoride	znf2
595	FCN	Cyanogen fluoride	fcn
596	ClCN	chlorocyanogen	clcn
597	ICN	Cyanogen iodide	icn
598	BeF₂	Beryllium fluoride	bef2
599	MgF₂	Magnesium fluoride	mgf2
600	BeCl₂	Beryllium chloride	becl2
601	MgCl₂	Magnesium dichloride	mgcl2
602	CaCl₂	Calcium Chloride	cacl2
603	ZnCl₂	Zinc dichloride	zncl2
604	CaF₂	Calcium difluoride	caf2
605	FCO	Carbonyl fluoride	fco
606	FCO⁺	Carbonyl fluoride cation	fco+
607	ClCO	carbonyl monochloride	clco
608	BrNO	Nitrosyl bromide	brno
609	INO	Nitrosyl iodide	ino
610	CF₂^-	Difluoromethylene anion	cf2-
611	CF₂⁺	Difluoromethylene cation	cf2+
612	CCl₂	dichloromethylene	ccl2
613	CCl₂^-	dichloromethylene anion	ccl2-
614	CCl₂⁺	dichloromethylene cation	ccl2+
615	SiCl₂	Dichlorosilylene	sicl2
616	GeF₂	Germanium difluoride	gef2
617	FOO	Dioxygen monofluoride radical	foo
618	ClOO	chloroperoxy radical	cloo
619	ClOO⁺	chloroperoxy cation	cloo+
620	OClO⁺	Chlorine dioxide cation	oclo+
621	ClS₂	Sulfur chloride	cls2
622	NF₂	Difluoroamino radical	nf2
623	NF₂⁺	Difluoroamino cation	nf2+
624	F₂O	Difluorine monoxide	f2o
625	SF₂^-	sulfur difluoride anion	sf2-
626	SF₂⁺	sulfur difluoride cation	sf2+
627	Cl₂O	Dichlorine monoxide	cl2o
628	SCl₂	Sulfur dichloride	scl2
629	BrOCl	Bromine hypochlorite	brocl
630	BrOBr	Bromine oxide	brobr
631	F₃^-	trifluoride anion	f3-
632	Cl₃^-	trichloride anion	cl3-
633	I₃^-	triiodide	i3-
634	HCCF⁺	fluoroacetylene cation	hccf+
635	HCCCl	Chloroacetylene	hcccl
636	HFCO	formyl fluoride	hfco
637	HFCO⁺	formyl fluoride cation	hfco+
638	COHCl	Formyl chloride	cohcl
639	COHBr	Formyl bromide	cohbr
640	BHF₂	Difluoroborane	bhf2
641	BHCl₂	Borane, dichloro-	bhcl2
642	HOClO	Chlorous acid	hoclo
643	CH₂FCl	fluorochloromethane	ch2fcl
644	CH₂FI	fluoroiodomethane	ch2fi
645	CH₂ClI	chloroiodomethane	ch2cli
646	CH₂BrI	bromoiodomethane	ch2bri
647	CH₂I₂	Diiodomethane	ch2i2
648	CH₂CHF⁺	fluoroethene cation	ch2chf+
649	C₂H₃Cl	Ethene, chloro-	ch2chcl
650	C₂H₃Br	vinyl bromide	c2h3br
651	C₂H₃I	Vinyl iodide	c2h3i
652	CH₃OCl	methyl hypochlorite	ch3ocl
653	C₂H₅F	fluoroethane	c2h5f
654	CH₃CH₂Cl	Ethyl chloride	c2h5cl
655	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
656	C₂H₅I	Ethyl iodide	c2h5i
657	KrF₂	Krypton difluoride	krf2
658	XeF₂	Xenon difluoride	xef2
659	B₄H₁₀	Tetraborane(10)	b4h10
660	C₄⁺	Carbon tetramer cation	c4+
661	C₄H₂	Diacetylene	c4h2
662	C₂H₃CCH	1-Buten-3-yne	c2h3cch
663	C₄H₄	cyclobutadiene	cbd
664	H₂CCCCH₂	Butatriene	h2cccch2
665	C₄H₆	Cyclobutene	c822355
666	C₄H₆	Methylenecyclopropane	c6142730
667	CH₂CCHCH₃	1,2-Butadiene	butad12
668	CH₂CHCHCH₂	1,3-Butadiene	c106990
669	CH₃CCCH₃	2-Butyne	c503173
670	CHCCH₂CH₃	1-Butyne	c107006
671	CH₃CHCHCH₂	methylallyl radical	c4h7
672	C₄H₈	methylcyclopropane	mcp
673	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
674	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
675	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
676	B(CH₃)₃	trimethylborane	bme3
677	Al(CH₃)₃	trimethyl aluminum	tma
678	C(CH₃)₃	Tert-butyl radical	tbutyl
679	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
680	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
681	CH₃CH(CH₃)CH₃	Isobutane	isobutane
682	SiH(CH₃)₃	trimethylsilane	trimsi
683	Li₃N	trilithium nitride	li3n
684	C₂N₂⁺	Cyanogen cation	c2n2+
685	P₄	Phosphorus tetramer	p4
686	HCCCN	Cyanoacetylene	hcccn
687	C₃H₃N	acrylonitrile	ch2chcn
688	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
689	CH₅N₃	Guanidine	guanidine
690	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
691	CH₆N₃⁺	guanidinium	ch6n3+
692	C₃H₇N	Cyclopropylamine	cpram
693	C₃H₇N	Azetidine	azet
694	C₂H₈N₂	Ethylenediamine	ethdiam
695	CH₃NHNHCH₃	dimethyl hydrazine	dmh
696	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
697	N(CH₃)₃	Trimethylamine	trimeam
698	P(CH₃)₃	trimethylphosphine	tmp
699	As(CH₃)₃	trimethyl arsine	tmas
700	Li₂O₂	dilithium dioxide	li2o2
701	Na₂O₂	disodium dioxide	na2o2
702	B₂O₂	Diboron dioxide	b2o2
703	CO₃	Carbon trioxide	co3
704	CO₃^--	carbonate	co3--
705	NO₃	Nitrogen trioxide	no3
706	NO₃⁺	nitrogen trioxide cation	no3+
707	SO₃^-	Sulfur trioxide anion	so3-
708	SO₃⁺	Sulfur trioxide cation	so3+
709	SeO₃	selenium trioxide	seo3
710	TeO₃	Tellurium trioxide	teo3
711	HCO₃^-	bicarbonate anion	hco3-
712	HSO₃	Hydroxysulfonyl radical	hso3
713	C₂H₂CO	cyclopropenone	c2h2co
714	HCCCHO	2-propynal	hcccho
715	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
716	H₂CO₃	Carbonic acid	h2co3
717	H₂CS₃	thiocarbonic acid	h2cs3
718	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
719	H₂SO₃	Sulfurous acid	h2so3
720	CH₃COO^-	acetate anion	ch3coo-
721	CH₃ONO	Methyl nitrite	ch3ono
722	NH₂COOH	Carbamic acid	nh2cooh
723	H₃BO₃	Boric acid	h3bo3
724	H₃CO₃⁺	carbonic acid, protonated	h3co3+
725	C₃H₄O	2-Propyn-1-ol	c107197
726	C₃H₄O	allenol	c9000071
727	C₃H₄O	Cyclopropanone	cpone
728	C₃H₄O	Methylketene	c6004440
729	NH₂CONH₂⁺	Urea cation	urea+
730	NH₂CSNH₂	Thiourea	thiourea
731	C₂H₄O₂	1,3-dioxetane	c2h4o2
732	CH₃COOH	Acetic acid	ch3cooh
733	CH₃OCHO	methyl formate	ch3ocho
734	CHOCH₂OH	hydroxy acetaldehyde	haa
735	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
736	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
737	HCOOHH₂O	Formic acid water dimer	hcoohh2o
738	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
739	CH₃COCH₂	Acetonyl radical	ch3coch2
740	CH₃CONH₂	Acetamide	acetamide
741	C₂H₅OO	ethylperoxy radical	c2h5oo
742	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
743	C₃H₆O	2-Propen-1-ol	c107186
744	C₃H₆O	Oxetane	oxetane
745	C₃H₆O	Propylene oxide	prox
746	CH₃COCH₃^-	acetone anion	ch3coch3-
747	C₃H₆S	Thietane	thietane
748	C₃H₆S	Thiirane, methyl-	methiirane
749	CH₃CSCH₃	Thioacetone	ch3csch3
750	C₂H₆O₂	1,2-Ethanediol	ethdiol
751	CH₃OOCH₃	dimethylperoxide	dmp
752	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
753	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
754	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
755	HOCH₂CH₂NH₂	monoethanolamine	mea
756	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
757	CH₃OC₂H₅	Ethane, methoxy-	etome
758	C₃H₇SH	1-Propanethiol	prsh
759	CH₃CHSHCH₃	2-Propanethiol	isoprsh
760	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
761	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
762	Na₂F₂	Sodium Fluoride Dimer	na2f2
763	Na₂Cl₂	Disodium dichloride	na2cl2
764	C₂F₂	difluoroacetylene	c2f2
765	C₂Cl₂	dichloroacetylene	c2cl2
766	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
767	ClNO₂	Nitryl chloride	clno2
768	BrONO	Bromine nitrite	brono
769	N₂F₂	(Z)-Difluorodiazene	n2f2_z
770	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
771	COFCl	Carbonic chloride fluoride	cofcl
772	CCl₂O	Phosgene	cl2co
773	Cl₂CS	Thiophosgene	cl2cs
774	COBr₂	Carbonic dibromide	cobr2
775	BF₃	Borane, trifluoro-	bf3
776	BF₃^-	Borane, trifluoro- anion	bf3-
777	AlF₃	Aluminum trifluoride	alf3
778	AlF₂Cl	Aluminum chloride difluoride	alclf2
779	ScF₃	Scandium trifluoride	ScF3
780	AlFCl₂	Aluminum dichloride fluoride	alcl2f
781	AlCl₃	Aluminum trichloride	alcl3
782	BBr₃	Boron tribromide	bbr3
783	AlBr₃	Aluminum Bromide	albr3
784	ClO₃	Chlorine trioxide	clo3
785	ClO₃^-	chlorate anion	clo3-
786	BrO₃^-	Bromate anion	bro3-
787	CF₃	Trifluoromethyl radical	cf3
788	CF₃^-	Trifluoromethyl anion	cf3-
789	CF₃⁺	Trifluoromethyl cation	cf3+
790	CCl₃	Trichloromethyl radical	ccl3
791	CCl₃^-	Trichloromethyl anion	ccl3-
792	CCl₃⁺	Trichloromethyl cation	ccl3+
793	SiCl₃	trichlorosilyl radical	sicl3
794	SiCl₃⁺	trichlorosilyl cation	sicl3+
795	FOOF	Perfluoroperoxide	foof
796	F₂SO	Thionyl Fluoride	f2so
797	FSSF	Difluorodisulfane	fssf
798	S₂F₂	Thio-thionyl fluoride	s2f2
799	SOCl₂	thionyl chloride	socl2
800	SeOCl₂	selenium oxychloride	seocl2
801	NF₃^-	Nitrogen trifluoride anion	nf3-
802	NF₃⁺	Nitrogen trifluoride cation	nf3+
803	PF₃	Phosphorus trifluoride	pf3
804	AsF₃	Arsenic trifluoride	asf3
805	PCl₃	Phosphorus trichloride	pcl3
806	SbF₃	Antimony Trifluoride	sbf3
807	SbCl₃	Antimony Trichloride	sbcl3
808	PBr₃	Phosphorus tribromide	pbr3
809	AsBr₃	Arsenic tribromide	asbr3
810	NI₃	Nitrogen triiodide	ni3
811	PI₃	Phosphorus triiodide	pi3
812	ClSSCl	Disulfur dichloride	s2cl2
813	SF₃	Sulfur trifluoride	sf3
814	BrF₃	Bromine trifluoride	brf3
815	IF₃	iodone trifluoride	if3
816	CHF₂Cl	difluorochloromethane	chf2cl
817	CHFCl₂	fluorodichloromethane	chfcl2
818	CDCl₃	trichloromethane-d	cdcl3
819	SiHCl₃	Trichlorosilane	sihcl3
820	CHF₂I	difluoroiodomethane	chf2i
821	CHFClI	fluorochloroiodomethane	chfcli
822	CHCl₂I	dichloroiodomethane	chcl2i
823	CHClBr₂	Methane, dibromochloro-	chclbr2
824	CHBr₃	bromoform	chbr3
825	CHI₃	Iodoform	chi3
826	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
827	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
828	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
829	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
830	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
831	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
832	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
833	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
834	CH₃COF	Acetyl fluoride	ch3cof
835	CH₂ClCHO	chloroacetaldehyde	ch2clcho
836	CH₃COCl	Acetyl Chloride	ch3cocl
837	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
838	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
839	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
840	CH₂CFCH₃	2-fluoropropene	2fpro
841	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
842	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
843	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
844	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
845	CH₃CH₂CH₂Br	n-propyl bromide	prbr
846	CH₃CHBrCH₃	i-propyl bromide	iprbr
847	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
848	C₅H₅	cyclopentadienyl radical	c5h5
849	C₅H₅^-	cylopentadienyl anion	c5h5-
850	C₅H₆	1,3-Cyclopentadiene	c542927
851	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
852	C₅H₆	3-Penten-1-yne, (E)-	c2004695
853	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
854	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
855	C₅H₆	Cyclopropylacetylene	c6746947
856	C₅H₇	1,3-pentadienyl radical	pdyl
857	C₅H₇	cyclopentenyl radical	cpyl
858	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
859	C₅H₈	1,2-Pentadiene	c591957
860	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
861	C₅H₈	1,3-Pentadiene, (E)-	c2004708
862	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
863	C₅H₈	1,4-Pentadiene	c591935
864	C₅H₈	1-pentyne	a1pentyne
865	C₅H₈	2,3-Pentadiene	c591968
866	C₅H₈	Cyclobutane, methylene-	c1120565
867	C₅H₈	Cyclopentene	c142290
868	C₅H₈	Ethenylcyclopropane	c693867
869	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
870	C₅H₁₀	1-Butene, 2-methyl-	c563462
871	C₅H₁₀	2-Butene, 2-methyl-	c513359
872	C₅H₁₀	2-Pentene, (E)-	c646048
873	C₅H₁₀	2-Pentene, (Z)-	c627203
874	C₅H₁₀	Cyclopentane	c287923
875	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
876	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
877	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
878	C₅H₁₂	Butane, 2-methyl-	buta2
879	C₅H₁₂	Pentane	pentane
880	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
881	Si(CH₃)₄	tetramethylsilane	tms
882	N₂O₃	Dinitrogen trioxide	n2o3
883	C₃H₂N₂	Malononitrile	c3h2n2
884	CH₂N₄	1H-Tetrazole	1htz
885	C₃H₃N₂	imidazolyl radical	im
886	C₃H₃N₂^-	imidizolyl anion	im-
887	C₂H₃N₃	1H-1,2,4-Triazole	c288880
888	C₄H₄N	pyrrolide radical	c4h4n
889	C₄H₄N^-	pyrrolide anion	c4h4n-
890	C₃H₄N₂	1H-Pyrazole	1hpyraz
891	C₄H₅N	(E)-2-Butenenitrile	c627269
892	C₄H₅N	(Z)-2-Butenenitrile	c1190767
893	C₄H₅N	2H-pyrrole	pyrrole2
894	C₄H₅N	3H-pyrrole	pyrrole3
895	C₄H₅N	Cyclopropanecarbonitrile	c5500210
896	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
897	C₃H₆N₂	3-Aminopropionitrile	c151188
898	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
899	CH₃CH₂CH₂CN	Butanenitrile	c109740
900	C₅H₈	Bicyclo[2.1.0]pentane	c185944
901	C₅H₈	Spiropentane	c157404
902	C₄H₉N	Cyclobutylamine	cbam
903	C₄H₉N	Pyrrolidine	pyrrolidine
904	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
905	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
906	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
907	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
908	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
909	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
910	C₃O₂⁺	Carbon suboxide cation	c3o2+
911	CaCO₃	Calcium Carbonate	caco3
912	ONONO	Nitrosyl nitrite	onono
913	PO₄^---	phosphate	po4---
914	SO₄^--	sulfate	so4--
915	HOONO₂	peroxy nitric acid	hoono2
916	HSO₄^-	bisulfate anion	hso4-
917	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
918	C₃H₂O₂	Propiolic acid	c3h2o2
919	CHOCOOH	oxo acetic acid	oaa
920	H₂SO₄	Sulfuric acid	h2so4
921	H₂SeO₄	Selenic acid	h2seo4
922	C₃H₃NO	Oxazole	oxazole
923	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
924	CH₃NO₃	Methyl nitrate	ch3no3
925	H₃PO₄	Phosphoric Acid	h3po4
926	C₄H₄O⁺	Furan cation	furan+
927	C₄H₄S	Thiophene	furans
928	C₃H₄O₂	β–Propiolactone	beta
929	C₃H₄O₂	2-Propenoic acid	propenoic2
930	C₃H₄O₂	Methyl glyoxal	megly
931	C₃H₄O₂	propanedial	propanedial
932	C₃H₄O₂	propenalol	propenalol
933	HOCHCCHOH	allenediol	aldiol
934	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
935	C₂H₄O₃	trioxolane124	triox
936	HOCH₂COOH	Hydroxyacetic acid	hac
937	CH₂CHCONH₂	Acrylamide	c79061
938	CH₅N₃S	Hydrazinecarbothioamide	c79196
939	H₂NCH₂COOH	Glycine	glycine
940	C₄H₆O	cis-2-butenal	butenal2c
941	C₄H₆O	Cyclobutanone	cbutone
942	C₄H₆O	Furan, 2,3-dihydro-	furan23h
943	C₄H₆O	Furan, 2,5-dihydro-	furan25h
944	CH₂CHOCHCH₂	Vinyl ether	vinylether
945	CHOCHCHCH₃	2-Butenal	butenal2
946	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
947	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
948	C₂H₆N₂O	Urea, methyl-	c598505
949	C₃H₆O₂	1,3-Dioxolane	dioxolane
950	CH₃CH₂COOH	Propanoic Acid	propanoic
951	CH₃COOCH₃	methyl acetate	aame
952	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
953	C₃H₇NO	dimethylformamide	dmf
954	C₃H₇NO	Propanamide	propanam
955	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
956	C₄H₈O	Cyclobutanol	c2919235
957	C₄H₈O	Furan, tetrahydro-	thf
958	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
959	CH₃COCH₂CH₃	2-Butanone	buta2one
960	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
961	CHOCH₂CH₂CH₃	Butanal	butanal
962	C₃H₈O₂	1,3-Propanediol	c504632
963	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
964	C₃H₈O₂	Methane, dimethoxy-	c109875
965	C₃H₈O₂	Propylene glycol	c57556
966	C₃H₈S₂	1,3-Propanedithiol	c109808
967	C₄H₁₀O	1-Butanol	butanol1
968	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
969	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
970	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
971	C₄H₁₀O	Propane, 2-methoxy-	c598538
972	C₄H₁₀O⁺	1-Butanol cation	butanol1+
973	C₂H₅SC₂H₅	Diethyl sulfide	etset
974	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
975	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
976	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
977	FNO₃	Fluorine nitrate	fno3
978	ClONO₂	Chlorine nitrate	clono2
979	BrONO₂	Bromine nitrate	brono2
980	TiCl₄	Titanium tetrachloride	ticl4
981	ClO₄^-	perchlorate anion	clo4-
982	BF₄^-	tetrafluoroboron anion	bf4-
983	ClFO₃	Perchloryl fluoride	clfo3
984	SO₂F₂	Sulfuryl fluoride	so2f2
985	SO₂Cl₂	Sulfuryl chloride	so2cl2
986	F₃NO	Nitrogen trifluoride oxide	f3no
987	F₃PO	Phosphoryl fluoride	pf3o
988	Cl₃PO	Phosphoryl chloride	pcl3o
989	CF₄	Carbon tetrafluoride	cf4
990	SiF₄	Silicon tetrafluoride	sif4
991	TiF₄	Titanium tetrafluoride	tif4
992	CFCl₃	Trichloromonofluoromethane	cfcl3
993	CCl₄⁺	Carbon tetrachloride cation	ccl4+
994	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
995	SiCl₄	Silane, tetrachloro-	sicl4
996	CF₃I	trifluoroiodomethane	cf3i
997	CBrCl₃	Methane, bromotrichloro-	cbrcl3
998	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
999	GeCl₄	Germanium Tetrachloride	gecl4
1000	CCl₃I	trichloroiodomethane	ccl3i
1001	CFClBrI	fluorochlorobromoiodomethane	cfclbri
1002	CF₂I₂	difluorodiiodomethane	cf2i2
1003	CCl₂I₂	dichlorodiiodomethane	ccl2i2
1004	CBr₃I	tribromoiododmethane	cbr3i
1005	CI₄	tetraiodomethane	ci4
1006	SiI₄	silicon tetraiodide	sii4
1007	C₂HF₃	Trifluoroethylene	c2hf3
1008	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
1009	CHClCCl₂	Trichloroethylene	chclccl2
1010	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1011	HClO₄	perchloric acid	hclo4
1012	HSO₃F	Fluorosulfonic acid	hso3f
1013	CF₃OH	trifluoromethanol	cf3oh
1014	CHClCCHCl	1,3-dichloroallene	chclcchcl
1015	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
1016	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1017	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
1018	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1019	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1020	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1021	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1022	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1023	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1024	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
1025	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1026	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1027	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1028	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1029	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1030	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1031	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1032	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1033	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1034	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1035	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1036	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1037	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1038	C₄H₉F	1-fluorobutane	butaf1
1039	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1040	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1041	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1042	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1043	XeF₄	Xenon tetrafluoride	xef4
1044	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1045	C₆H₂	hexatriyne	c6h2
1046	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1047	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1048	C₆H₄	Benzyne	benzyne
1049	C₆H₅	phenyl	phenyl
1050	C₆H₅^-	phenyl anion	phenyl-
1051	C₆H₆	2,4-Hexadiyne	hexadiyne
1052	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1053	C₆H₆	Trimethylenecycopropane	tmcp
1054	C₆H₆⁺	Benzene cation	c6h6+
1055	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1056	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1057	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1058	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1059	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1060	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1061	C₆H₈	3-Methylenecyclopentene	c930267
1062	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1063	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1064	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1065	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1066	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1067	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1068	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1069	C₆H₁₀	1,5-Hexadiene	c592427
1070	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1071	C₆H₁₀	1-Hexyne	hexyne1
1072	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1073	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1074	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1075	C₆H₁₀	2-Hexyne	c764352
1076	C₆H₁₀	cyclohexene	cyclohexene
1077	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1078	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1079	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1080	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1081	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1082	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1083	C₆H₁₂	(E)-2-Hexene	e2hexene
1084	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1085	C₆H₁₂	(E)-hex-3-ene	e3hexene
1086	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1087	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1088	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1089	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1090	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1091	C₆H₁₂	3-methylenepentane	c760214
1092	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1093	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1094	C₆H₁₂	Cyclohexane	cyclohexane
1095	C₆H₁₂	Cyclopentane, methyl-	c96377
1096	C₆H₁₂	Ethylcyclobutane	c4806615
1097	C₆H₁₂	hex-1-ene	hexene1
1098	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1099	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1100	C₆H₁₄	Hexane	hexane
1101	C₆H₁₄	Pentane, 2-methyl-	penta2
1102	C₆H₁₄	Pentane, 3-methyl-	penta3
1103	C₄N₂	2-Butynedinitrile	c4n2
1104	C₄H₂N₂	Fumaronitrile	c4h2n2
1105	C₂H₂N₄	sym-tetrazine	ttz
1106	C₃H₃N₃	1,3,5-Triazine	triazine135
1107	CH₃N₅	5-Aminotetrazole	c4418615
1108	C₄H₄N₂	1,3-Diazine	diazine13
1109	C₄H₄N₂	Pyrazine	pyrazine
1110	C₄H₄N₂	Pyridazine	pyridazine
1111	C₄H₄N₂	Succinonitrile	c110612
1112	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1113	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1114	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1115	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1116	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1117	C₅H₅N	Pyridine	pyridine
1118	B₃N₃H₆	borazine	borazine
1119	C₆H₆	Fulvene	fulvene
1120	C₅H₆N⁺	Pyridinium	c5h6n
1121	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1122	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1123	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1124	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1125	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1126	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1127	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1128	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1129	C₅H₉N	Pentanenitrile	c110598
1130	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1131	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1132	C₅H₁₁N	Cyclopentanamine	cypentam
1133	C₅H₁₁N	Piperidine	piper
1134	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1135	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1136	Li₂CO₃	Lithium Carbonate	li2co3
1137	Na₂CO₃	Sodium Carbonate	na2co3
1138	C₂O₄^--	oxalate anion	c2o4
1139	C₂H₃NO₃	Oxamic acid	oxamic
1140	C₄H₄O₂	2(5H)-Furanone	furanone
1141	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1142	C₂H₄N₂O₂	Oxalamide	oxalamide
1143	C₂H₄CO₃	Ethylene carbonate	etco3
1144	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1145	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1146	C₄H₅NO	3-Methylisoxazole	isox3m
1147	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1148	C₄H₅NS	4-Methylthiazole	c693958
1149	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1150	C₅H₆O	2-methylfuran	furan2m
1151	C₅H₆O	3-Methylfuran	furan3m
1152	C₅H₆S	Thiophene, 2-methyl-	c554143
1153	C₅H₆S	Thiophene, 3-methyl-	c616444
1154	C₄H₆O₂	2,3-Butanedione	c431038
1155	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1156	C₄H₆O₂	Crotonic Acid	crot
1157	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1158	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1159	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1160	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1161	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1162	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1163	C₄H₆OS	Vinyl sulfoxide	c1115157
1164	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1165	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1166	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1167	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1168	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1169	C₄H₇NO	2-Pyrrolidinone	c616455
1170	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1171	C₄H₇NO	Methacrylamide	c79390
1172	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1173	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1174	C₃H₇ONO	Propyl nitrite	prono
1175	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1176	CH₃CH(NH₂)COOH	Alanine	alanine
1177	CH₃NHCH₂COOH	Sarcosine	sarcosine
1178	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1179	NH₂COOC₂H₅	Urethane	urethane
1180	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1181	C₅H₈O	Cyclopentanone	c120923
1182	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1183	C₅H₈O	Methyl cyclopropyl ketone	c765435
1184	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1185	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1186	C₄H₈O₂	1,3-Dioxane	dioxan13
1187	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1188	C₄H₈O₂	1,4-Dioxane	dioxan14
1189	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1190	C₄H₈OS	s-Ethyl thioacetate	c625605
1191	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1192	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1193	C₄H₉NO	Butanamide	c541355
1194	C₄H₉NO	Propanamide, 2-methyl-	c563837
1195	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1196	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1197	C₅H₁₀O	2-methylbutyraldehyde	2meba
1198	C₅H₁₀O	2-Pentanone	mpk
1199	C₅H₁₀O	Cyclopentanol	c96413
1200	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1201	C₅H₁₀O	Pentanal	pal
1202	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1203	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1204	C₅H₁₀S	Cyclopentanethiol	c1679078
1205	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1206	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1207	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1208	C₄H₁₀O₂	1,3-Butanediol	budiol13
1209	C₄H₁₀O₂	1,4-Butanediol	budiol14
1210	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1211	C₄H₁₀OS	Diethyl sulfoxide	c70291
1212	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1213	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1214	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1215	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1216	C₅H₁₂O	1-Pentanol	pentanol1
1217	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1218	C₅H₁₂O	2-Pentanol	peol2
1219	C₅H₁₂O	3-Pentanol	pentan3ol
1220	C₅H₁₂O	Butane, 1-methoxy-	meobu
1221	C₅H₁₂O	Propane, 1-ethoxy-	proet
1222	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1223	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1224	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1225	C₅H₁₂S	1-Pentanethiol	c110667
1226	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1227	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1228	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1229	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1230	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1231	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1232	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1233	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1234	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1235	B₂F₄	Diboron tetrafluoride	b2f4
1236	B₂Cl₄	Diboron tetrachloride	b2cl4
1237	C₂F₄	Tetrafluoroethylene	c2f4
1238	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1239	C₂FCl₃	fluorotrichloroethene	c2fcl3
1240	C₂Cl₄	Tetrachloroethylene	c2cl4
1241	CF₃OF	Trifluoromethylhypofluorite	cf3of
1242	AsF₅	Arsenic pentafluoride	asf5
1243	PCl₅	Phosphorus pentachloride	pcl5
1244	SF₅	Sulfur pentafluoride	sf5
1245	SbCl₅	Antimony pentachloride	sbcl5
1246	BrF₅	bromine pentafluoride	brf5
1247	ClF₅	chlorinepentafluoride	clf5
1248	IF₅	pentafluoroiodine	if5
1249	CF₃CHO	trifluoroacetaldehyde	cf3cho
1250	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1251	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1252	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1253	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1254	CF₃COOH	trifluoroacetic acid	cf3cooh
1255	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1256	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1257	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1258	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1259	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1260	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1261	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1262	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1263	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1264	C₆H₅CH₂	benzyl radical	benzyl
1265	C₆H₅CH₃	toluene	toluene
1266	C₇H₈	cycloheptatriene	cht
1267	C₇H₈	Norbornadiene	norbor
1268	C₇H₈	Quadricyclane	qucy
1269	C₇H₁₂	Norbornane	nor
1270	C₇H₁₄	cycloheptane	c7h14
1271	C₇H₁₆	2-methylhexane	2mhex
1272	C₇H₁₆	3-methylhexane	hex3m
1273	C₇H₁₆	heptane	heptane
1274	C₆H₇N	2-Methylpyridine	mp
1275	C₆H₅NH₂	aniline	aniline
1276	C₆H₁₃N	2-Methylpiperidine	pip2m
1277	C₆H₁₃N	cyclohexanamine	cham
1278	C₆H₁₅N	triethylamine	tea
1279	N₂O₅	Dinitrogen pentoxide	n2o5
1280	C₄H₂O₃	Maleic Anhydride	malan
1281	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1282	C₆H₅O	phenoxy radical	phenoxy
1283	C₅H₅NO	2(1H)-Pyridinone	c72762006
1284	C₅H₅NO	2(3H)-Pyridinone	c9000048
1285	C₅H₅NO	2(5H)-Pyridinone	c9000037
1286	C₅H₅NO	2-Pyridinol	c109104
1287	C₅H₅NO	3(2H)-Pyridinone	c9000004
1288	C₅H₅NO	3(4H)-Pyridinone	c9000026
1289	C₅H₅NO	3(6H)-Pyridinone	c9000015
1290	C₅H₅NO	3-Pyridinol	c109002
1291	C₅H₅NO	4(1H)-Pryidinone	c9000060
1292	C₅H₅NO	4(3H)-Pryidinone	c9000059
1293	C₅H₅NO	4-Pyridinol	c626642
1294	C₆H₅OH	phenol	phenol
1295	C₆H₆O	2,4-Cyclohexadienone	c24599573
1296	C₆H₆O	2,5-Cyclohexadienone	c5664335
1297	C₆H₅SH	Benzenethiol	phsh
1298	HO₂CCHNH₂CH₂OH	Serine	serine
1299	C₅H₈O₂	Acetylacetone	acac
1300	C₄H₈O₂S	Sulfolane	sulfolane
1301	CH(C₂H₃)₃	trivinyl methane	tvm
1302	C₆H₁₀O	cyclohexanone	chexo
1303	C₆H₁₂O	hexanal	c6h12o
1304	C₃H₇OC₃H₇	di-n-propyl ether	propr
1305	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1306	PF₆^-	Hexafluorophosphate ion	pf6-
1307	SeF₆	Selenium hexafluoride	sef6
1308	SF₅Cl	sulfur chloropentafluoride	sf5cl
1309	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1310	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1311	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1312	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1313	C₆H₅F	Fluorobenzene	bzf
1314	C₆H₅Cl	chlorobenzene	bzcl
1315	C₆H₅Br	bromobenzene	bzbr
1316	C₈H₆	Calicene	calicene
1317	C₆H₅CCH	phenylacetylene	phac
1318	C₈H₆	benzocyclobutadiene	bcbd
1319	C₈H₆	Pentalene	pentalene
1320	C₆H₅CHCH₂	Styrene	styrene
1321	C₈H₈	cyclooctatetraene	cot
1322	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1323	CH₃C₆H₄CH₃	meta-xylene	mxylene
1324	CH₃C₆H₄CH₃	paraxylene	pxylene
1325	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1326	C₈H₁₆	cyclooctane	cyclooct
1327	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1328	C₈H₁₈	Octane	c8h18
1329	C₆H₅CN	phenyl cyanide	phcn
1330	C₆H₁₂N₂	Triethylenediamine	ted
1331	C₄O₄^--	squarate dianion	c4o4--
1332	S₈	Octasulfur	s8
1333	C₆H₄O₂	parabenzoquinone	pbq
1334	C₄H₄N₂O₂	Uracil	uracil
1335	C₆H₅OCH₃	Anisole	anisole
1336	C₅H₉NO₂	Proline	proline
1337	C₆H₁₂O₂	Methyl pivalate	c598981
1338	C₆H₁₂O₂	Hexanoic acid	hexa
1339	C₄F₄	tetrafluorcyclobutadiene	c4f4
1340	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1341	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1342	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1343	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1344	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1345	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1346	C₂F₆	hexafluoroethane	c2f6
1347	IF₇	Iodine heptafluoride	if7
1348	C₆H₄F₂	metadifluorobenzene	mdfb
1349	C₆H₄F₂	orthodifluorobenzene	odfb
1350	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1351	C₉H₈	Indene	indene
1352	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1353	C₉H₁₂	n-propyl benzene	prbz
1354	C(CN)₄	tetracyanomethane	c5n4
1355	C₅H₄N₄	purine	purine
1356	C₈H₇N	Indole	indole
1357	C₃H₃N₃O₃	cyanuric acid	cyanuric
1358	C₆H₅NO₂	Nitrobenzene	c6h5no2
1359	C₆H₅COOH	benzoic acid	benzo
1360	CH₃COC₆H₅	acetophenone	acph
1361	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1362	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1363	C₁₀H₈	Azulene	azu
1364	C₁₀H₁₆	adamantane	adamantane
1365	C₆N₄	Tetracyanoethylene	tcne
1366	C₆N₄^-	tetracyanoethylene anion	tcne-
1367	C₁₀H₂₂	Decane	decane
1368	C₄F₆	perfluorobutadiene	c4f6
1369	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1370	C₃F₈	perfluoropropane	c3f8
1371	Fe(CO)₅	Iron pentacarbonyl	ipc
1372	Fe(C₅H₅)₂	ferrocene	fecp2
1373	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1374	C₁₂H₈	Acenaphthylene	acenaph
1375	C₁₂H₁₀	biphenyl	biphenyl
1376	C₁₂H₁₀	Heptalene	heptalene
1377	C₆H₁₂O₆	Inositol	inositol
1378	C₆F₆	hexafluorobenzene	c6f6
1379	C₁₄H₁₀	Anthracene	anth
1380	C₁₄H₁₀	Phenanthrene	phenanthrene
1381	C₁₂H₁₀N₂	azobenzene	azobenzene
1382	C₁₆H₁₀	Pyrene	pyrene
1383	C₁₈H₁₂	Tetracene	tetracene
1384	C₂₄H₁₂	Coronene	coronene
1385	C₆₀	Buckminsterfullerene	c60

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities