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

List of which calculations are completed at wB97X-D /CEP-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	HeH⁺	Helium hydride cation	¹Σ	C_∞v
6	Li^-	Lithium atom anion	¹S	K_h
7	K	Potassium atom	²S	K_h
8	LiH⁺	lithium hydride cation	²Σ	C_∞v
9	KH	Potassium hydride	¹Σ	C_∞v
10	MgH	magnesium monohydride	²Σ	C_∞v
11	ZnH⁺	Zinc, protonated
12	BeH₂⁺	Beryllium dihydride cation
13	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
14	Al	Aluminum atom	²P	K_h
15	Al^-	Aluminum atom anion	³P	K_h
16	Al⁺	Aluminum atom cation	¹S	K_h
17	Ga	Gallium atom	²P
18	Ga^-	Gallium atom anion	³P	O_h
19	Ga⁺	Gallium atom cation	¹S
20	BH	Boron monohydride	¹Σ	C_∞v
21	BH	Boron monohydride	³Π	C_∞v
22	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
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	¹A₁^'	D_3h
28	AlH₃^-	aluminum trihydride anion		C_3v
29	BH₄	borohydride	²B₂	C_2v
30	BH₄^-	borohydride anion	¹A₁	T_d
31	C	Carbon atom	³P₀	K_h
32	Si^-	Silicon atom anion	⁴S	K_h
33	Ge	Germanium atom	³P	K_h
34	Ge^-	Germanium anion	⁴S	K_h
35	Ge⁺	Germanium cation	²P	K_h
36	Sn	Tin atom
37	Sn⁺	Tin cation
38	CH	Methylidyne	²Π_1/2	C_∞v
39	SiH	Silylidyne	²Π	C_∞v
40	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
41	GeH	germylidene	²Π	C_∞v
42	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
43	CH₂^-	methylene anion	²B₁	C_2v
44	GeH₂	germylene	¹A₁	C_2v
45	CH₃	Methyl radical	²A₁	D_3h
46	SiH₃	Silyl radical	²A₁	C_3v
47	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
48	GeH₃	Germyl radical	²A₁	C_3v
49	GeH₃⁺	germyl cation	¹A₁^'	D_3h
50	CH₄	Methane	¹A₁	T_d
51	CH₄^-	Methane anion	²A₁	T_d
52	CH₄^-	Methane anion	²A₁	C_3v
53	SiH₂D₂	silane-d2
54	SiH₄	Silane	¹A₁	T_d
55	GeH₄	Germane	¹A₁	T_d
56	SnH₄	Stannane
57	SiH₅⁺	Silane, protonated
58	N	Nitrogen atom	⁴S	K_h
59	P	Phosphorus atom	⁴S	K_h
60	V⁺	Vanadium atom cation	⁵D	K_h
61	As	Arsenic atomic	⁴S	K_h
62	As^-	Arsenic anion	³P	K_h
63	As⁺	Arsenic cation	³P	K_h
64	Sb	Antimony atom
65	PH	phosphorus monohydride	³Σ^-	C_∞v
66	AsH	Arsenic monohydride	³Σ	C_∞v
67	SbH	Antimony monohydride
68	NH₂	Amino radical	²B₁	C_2v
69	NH₂⁺	Amino cation	³B₁	C_2v
70	NH₂⁺	Amino cation	¹A₁	C_2v
71	NH₃	Ammonia	¹A₁	C_3v
72	NH₃^-	Ammonia anion	²A₁	C_3v
73	PH₃	Phosphine	¹A₁	C_3v
74	PH₃⁺	Phosphine cation	²A₁	C_3v
75	AsH₃	Arsine	¹A₁	C_3v
76	AsH₃⁺	Arsine cation	²A₁	C_3v
77	SbH₃	Stibine
78	AsH₄⁺	Arsonium
79	NH₄	Ammonium radical
80	NH₄⁺	ammonium cation	¹A₁	T_d
81	PH₄	Phosphoranyl radical
82	PH₄⁺	phosphonium cation
83	O	Oxygen atom	³S	K_h
84	S	Sulfur atom	³P	K_h
85	S	Sulfur atom
86	S^-	Sulfur atom anion	²P	K_h
87	S⁺	Sulfur atom cation	⁴S	K_h
88	Se	Selenium atom	³P	K_h
89	Se^-	Selenium atom anion	²P	K_h
90	Se⁺	Selenium atom cation	⁴S	K_h
91	Te	Tellurium atom
92	Te⁺	Tellurium atom cation
93	OH	Hydroxyl radical	²Π	C_∞v
94	OH^-	hydroxide anion	¹Σ	C_∞v
95	OH⁺	hydoxyl cation	³Σ	C_∞v
96	HS^-	mercapto anion	¹Σ	C_∞v
97	HS⁺	sulfur monohydride cation	³Σ	C_∞v
98	CrH	Chromium hydride	⁶Σ	C_∞v
99	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
100	HSe	Selenium monohydride	²Π	C_∞v
101	HSe^-	selenium monohydride anion	¹Σ	C_∞v
102	HSe⁺	selenium monohydride cation	³Σ	C_∞v
103	TeH	Telluryl radical
104	H₂O	Water	¹A₁	C_2v
105	H₂O^-	water anion	²A₁	C_2v
106	H₂O^-	water anion	²A^'	C_s
107	H₂O⁺	water cation	²B₁	C_2v
108	HDO	Water-d1	¹A₁	C_2v
109	H₂S	Hydrogen sulfide	¹A₁	C_2v
110	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
111	H₂Se	Hydrogen selenide	¹A₁	C_2v
112	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
113	H₂Te	Hydrogen Telluride
114	H₃O⁺	hydronium cation	¹A₁	C_3v
115	H₃S⁺	Sulfonium cation	¹A₁	C_3v
116	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
117	F	Fluorine atom	²P	K_h
118	F^-	Fluorine atom anion	¹S	K_h
119	F⁺	Fluorine atom cation	³S	K_h
120	F⁺	Fluorine atom cation	¹D	K_h
121	Cl	Chlorine atom	²P	K_h
122	Cl^-	Chlorine atom anion	¹S	K_h
123	Cl⁺	Chlorine atom cation	³P	K_h
124	Cl⁺	Chlorine atom cation	¹D	K_h
125	Br	Bromine atom	²P	K_h
126	Br^-	Bromine atom anion	¹S	K_h
127	Br⁺	Bromine atom cation	³P	K_h
128	I^-	Iodine atom anion	¹S	K_h
129	I⁺	Iodine atom cation	³P	K_h
130	HF	Hydrogen fluoride	¹Σ	C_∞v
131	HF^-	hydrogen fluoride anion	²Σ	C_∞v
132	HF⁺	hydrogen fluoride cation	²Π	C_∞v
133	HCl	Hydrogen chloride	¹Σ	C_∞v
134	HCl^-	hydrogen chloride anion	²Σ	C_∞v
135	HCl⁺	hydrogen chloride cation	²Π	C_∞v
136	HBr	hydrogen bromide	¹Σ	C_∞v
137	HBr^-	hydrogen bromide anion	²Σ	C_∞v
138	HBr⁺	hydrogen bromide cation	²Π	C_∞v
139	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
140	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
141	H₂I⁺	Iodonium
142	Ne	Neon atom
143	Kr	Krypton atom	¹S	K_h
144	Kr⁺	Krypton cation	²P	K_h
145	Xe	Xenon atom	¹S	K_h
146	HeLi⁺	Helium Lithium cation
147	ArH⁺	Argon hydride cation	¹Σ	C_∞v
148	KrH⁺	Protonated Krypton	¹Σ	C_∞v
149	XeH⁺	Xenon, protonated	¹Σ	C_∞v
150	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
151	NaLi	lithium sodium	¹Σ	C_∞v
152	Na₂	Sodium diatomic	¹Σ_g	D_∞h
153	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
154	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
155	NaK⁺	Sodium Potassium diatomic cation		1
156	BeMg	Beryllium Magnesium	¹Σ	C_∞v
157	LiAl	Lithium Aluminum
158	NaAl	Sodium aluminum	¹Σ	C_∞v
159	BAl	Boron Aluminum	³Σ	C_∞v
160	BGa	Boron Gallium	³Σ	C_∞v
161	AlGa	Aluminum Gallium	³Σ	C_∞v
162	AlGa	Aluminum Gallium	¹Σ	C_∞v
163	HBBH	Diborane(2)	³Σ_G	D_∞h
164	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
165	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
166	B₂H₆	Diborane	¹A_g	D_2h
167	B₂H₆⁺	Diborane cation
168	CaC	Calcium monocarbide
169	BSi	Boron silicide	⁴Σ	C_∞v
170	BSi	Boron silicide	²Σ	C_∞v
171	GeC	Germanium monocarbide	¹Σ	C_∞v
172	SiGe	Silicon Germanium
173	C₂H	Ethynyl radical	²Σ	C_∞v
174	C₂H^-	Ethynyl anion	¹Σ	C_∞v
175	C₂H₂	Acetylene	¹Σ_g	D_∞h
176	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
177	C₂H₂⁺	acetylene cation
178	H₂CC^-	vinylidene anion
179	HCCH^-	acetylene anion
180	HCCH^-	acetylene anion
181	Si₂H₂	disilyne
182	Si₂H₂	disilyne
183	Si₂H₂	disilyne
184	Si₂H₂	disilyne
185	CH₃Li	methyl lithium	¹A₁	C_3v
186	CH₂BH	methyleneborane	¹A₁	C_2v
187	C₂H₃	vinyl	²A^'	C_s
188	C₂H₃^-	vinyl anion	¹A^'	C_s
189	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
190	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
191	C₂H₄	Ethylene	¹A_g	D_2h
192	C₂H₄⁺	Ethylene cation	²B₃	D₂
193	Si₂H₄	Disilene
194	Si₂H₄	Disilene
195	Si₂H₄	Disilene
196	CH₃BH₂	methylborane	¹A^'	C_s
197	C₂H₅	Ethyl radical	²A^'	C_s
198	C₂H₆	Ethane	¹A_1g	D_3d
199	Si₂H₆	disilane	¹E_u	D_3d
200	LiN	Lithium Nitride	³Σ	C_∞v
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	MgN	Magnesium Nitride
204	MgN	Magnesium Nitride
205	BP	Boron monophosphide	³Π	C_∞v
206	BP	Boron monophosphide	¹Σ	C_∞v
207	GaP	Gallium monophosphide	³Σ	C_∞v
208	GaP	Gallium monophosphide	¹Σ	C_∞v
209	GaAs	Gallium arsenide	³Π
210	GaAs	Gallium arsenide	¹Σ
211	CN	Cyano radical	²Σ	C_∞v
212	SiP	Silicon monophosphide	²Π	C_∞v
213	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
214	N₂	Nitrogen diatomic
215	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
216	PN	Phosphorus mononitride	¹Σ	C_∞v
217	HCN	Hydrogen cyanide	¹Σ	C_∞v
218	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
219	HNC⁺	hydrogen isocyanide cation
220	HCP⁺	Phosphaethyne cation
221	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
222	LiNH₂	lithium amide
223	HBNH	Boranimine	¹Σ	C_∞v
224	H₂NN	Isodiazene
225	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
226	CH₂NH	Methanimine	¹A^'	C_s
227	CH₂NH⁺	Methanimine cation
228	CHNH₂	aminomethylene
229	CHNH₂⁺	Aminocarbene cation
230	BH₂NH₂	Boranamine
231	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
232	N₂H₄	Hydrazine	¹A	C₂
233	CH₃NH₂	methyl amine	¹A^'	C_s
234	SiH₃NH₂	Silane, amino
235	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
236	BH₃PH₃	borane phosphine
237	BH₃NH₃	borane ammonia	¹A₁	C_3v
238	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
239	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
240	N₂H₇⁺	ammonia ammonium dimer
241	LiSe	Lithium monoselenide
242	CaO	Calcium monoxide	¹Σ	C_∞v
243	CaS	Calcium sulfide	¹Σ	C_∞v
244	BO	boron monoxide	²Σ	C_∞v
245	GaO	Gallium monoxide	²Σ	C_∞v
246	GaS	Gallium monosulfide
247	CO	Carbon monoxide	¹Σ	C_∞v
248	CO^-	carbon monoxide anion	²Π	C_∞v
249	CO⁺	carbon monoxide cation	²Σ	C_∞v
250	SiO	Silicon monoxide	¹Σ	C_∞v
251	SiS	silicon monosulfide	¹Σ	C_∞v
252	CSe	Carbon monoselenide	¹Σ	C_∞v
253	GeO	Germanium monoxide	¹Σ	C_∞v
254	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
255	GeS	Germanium monosulfide	¹Σ	C_∞v
256	SiSe	Silicon Monoselenide
257	SiSe⁺	Silicon Monoselenide cation
258	GeSe	Germanium monoselenide
259	NO	Nitric oxide	²Π	C_∞v
260	NO^-	nitric oxide anion	³Σ	C_∞v
261	NO⁺	nitric oxide cation	¹Σ	C_∞v
262	NS	Mononitrogen monosulfide	²Π	C_∞v
263	PO	Phosphorus monoxide	²Π	C_∞v
264	PS	phosphorus sulfide	²Σ	C_∞v
265	NSe	Nitrogen monoselenide	²Π	C_∞v
266	AsS	Arsenic monosulfide	²Π	C_∞v
267	PSe	Phosphorus monoselenide	²Π	C_∞v
268	AsSe	Arsenic monoselenide	²Π	C_∞v
269	O₂	Oxygen diatomic	³Σ_g	D_∞h
270	O₂^-	oxygen diatomic anion	²Π	D_∞h
271	O₂^--	dioxygen dianion
272	SO	Sulfur monoxide	³Σ	C_∞v
273	SO	Sulfur monoxide	¹Σ	C_∞v
274	SO⁺	sulfur monoxide cation	²Π	C_∞v
275	S₂	Sulfur diatomic	³Σ_g	D_∞h
276	SeO	Selenium monoxide	³Σ	C_∞v
277	TeO	Tellurium monoxide
278	Se₂	Selenium diatomic	³Σ_g	D_∞h
279	Te₂	Tellurium diatomic
280	LiOH	lithium hydroxide	¹Σ	C_∞v
281	KOH	Potassium hydroxide	¹Σ	C_∞v
282	BeOH	beryllium monohydroxide	²A^'	C_s
283	HBO	Boron hydride oxide	¹Σ	C_∞v
284	HBS	hydrogen boron sulfide	¹Σ	C_∞v
285	COH	Hydroxymethylidyne
286	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
287	HCO	Formyl radical	²A^'	C_s
288	HCO^-	formyl anion	¹A^'	C_s
289	HCO⁺	Formyl cation	¹Σ	C_∞v
290	HNO	Nitrosyl hydride	¹A^'	C_s
291	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
292	NOH	Hydroxyimidogen	³A^"	C_s
293	NOH⁺	O-protonated nitric oxide	²A^'	C_s
294	HO₂⁺	Hydroperoxy cation	³A^"	C_s
295	HSO⁺	Sulfur Monoxide, S-protonated
296	SOH	Sulfur Hydroxide
297	SOH⁺	Sulfur Monoxide, protonated
298	H₂CO	Formaldehyde	¹A₁	C_2v
299	H₂CO^-	formaldehyde anion	²A^'	C_s
300	H₂CO^-	formaldehyde anion
301	H₂CO⁺	formaldehyde cation	²B₂	C_2v
302	H₂CS	Thioformaldehyde	¹A₁	C_2v
303	H₂CS^-	thioformaldehyde anion
304	H₂CS^-	thioformaldehyde anion
305	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
306	H₂CSe	Selenoformaldehyde
307	H₂NO	nitroxide	²B₁	C_2v
308	H₂NO	nitroxide	²A^'	C_s
309	H₂O₂	Hydrogen peroxide	¹A	C₂
310	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
311	H₂OO	water oxide
312	HOSH	hydrogen thioperoxide
313	H₂S₂	Disulfane	¹A	C₂
314	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
315	H₂Se₂	hydrogen diselenide
316	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
317	CH₃O^-	methoxy anion	¹A₁	C_3v
318	CH₃O⁺	Methoxy cation	³A₁	C_3v
319	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
320	NH₂OH	hydroxylamine	¹A^'	C_s
321	NH₂OH⁺	Hydroxylamine cation
322	NH₂SH	Thiohydroxylamine
323	NH₂SH	Thiohydroxylamine
324	NH₃S	sulfidoazane
325	CH₃OH	Methyl alcohol	¹A^'	C_s
326	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
327	CH₃SH	Methanethiol	¹A^'	C_s
328	CH₃SH⁺	Methanethiol cation	²A^"	C_s
329	SiH₃OH	silanol
330	NH₂OH₂⁺	protonated hydroxylamine
331	NH₃OH⁺	N-protonated hydroxylamine
332	H₂OH₂O	water dimer	¹A^'	C_s
333	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
334	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
335	LiF	lithium fluoride	¹Σ	C_∞v
336	LiCl	lithium chloride	¹Σ	C_∞v
337	NaF⁺	sodium fluoride cation	²Σ	C_∞v
338	LiBr	Lithium Bromide	¹Σ	C_∞v
339	LiI	Lithium Iodide
340	NaI	Sodium Iodide
341	LiF⁺	lithium fluoride cation	²Π	C_∞v
342	TiCl	Titanium Monochloride	⁴Σ	C_∞v
343	ZnF	Zinc monofluoride	²Σ	C_∞v
344	CaBr	Calcium monobromide
345	BF	Boron monofluoride	¹Σ	C_∞v
346	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
347	GaF	Gallium monofluoride	¹Σ	C_∞v
348	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
349	AlBr	Aluminum monobromide
350	GaCl	Gallium monochloride	¹Σ_G	C_∞v
351	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
352	AlI	Aluminum monoiodide
353	GaBr	Gallium monobromide
354	CF	Fluoromethylidyne	²Π	C_∞v
355	SiF	silicon monofluoride	²Π	C_∞v
356	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
357	SiCl	Clorosilylidyne	²Π	C_∞v
358	CBr	Carbon monobromide	²Π	C_∞v
359	GeF	Germanium monofluoride	²Π	C_∞v
360	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
361	GeCl	Germanium monochloride	²Π	C_∞v
362	GeCl⁺	Germanium monochloride cation
363	SiBr	Silicon monobromide	²Π	C_∞v
364	SiBr⁺	Silicon monobromide cation
365	NCl	nitrogen monochloride	³Σ	C_∞v
366	AsCl	Arsenic monochloride	³Σ	C_∞v
367	PBr	Phosphorus monobromide
368	FO	Oxygen monofluoride	²Π	C_∞v
369	ClO	Monochlorine monoxide	²Π	C_∞v
370	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
371	SF	Monosulfur monofluoride	²Π	C_∞v
372	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
373	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
374	BrO	Bromine monoxide	²Π	C_∞v
375	BrO⁺	Bromine monoxide cation
376	SBr	Sulfur monobromide radical
377	SBr⁺	Sulfur monobromide cation
378	SeCl	Selenium monochloride	²Π	C_∞v
379	IO	Iodine monoxide
380	SeBr	Selenium monobromide
381	BrCl	Bromine monochloride	¹Σ	C_∞v
382	F₂	Fluorine diatomic	¹Σ_g	D_∞h
383	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
384	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
385	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
386	ClF⁺	clorine monofluoride cation	²Π	C_∞v
387	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
388	BrF	Bromine monofluoride	¹Σ	C_∞v
389	Br₂	Bromine diatomic	¹Σ_g	D_∞h
390	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
391	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
392	HCF	Fluoromethylene	¹A^'	C_s
393	HCF	Fluoromethylene	³A^"	C_s
394	HSiF	fluorosilylene
395	HSiCl	Chlorosilylene
396	HSiBr	monobromosilylene
397	HOF	Hypofluorous acid	¹A^'	C_s
398	HOCl	hypochlorous acid	¹A^'	C_s
399	HOCl⁺	hypochlorous acid cation
400	HOI	Hypoiodous acid
401	F₂H⁺	Fluorine, protonated	¹A^'	C_s
402	ClFH⁺	Chlorine fluoride, F-protonated
403	FClH⁺	Chlorine fluoride, Cl-protonated
404	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
405	CH₂Br	bromomethyl radical
406	CH₂F	fluoromethyl radical	²A	C_s
407	CH₂F⁺	fluoromethyl cation
408	CH₂Cl⁺	chloromethyl cation
409	CH₂Cl	chloromethyl radical	²A^'	C_s
410	CH₂Cl	chloromethyl radical	²B₁	C_2v
411	NH₂Cl	chloramine	¹A^'	C_s
412	CH₃F⁺	methyl fluoride cation
413	CH₃F	Methyl fluoride	¹A₁	C_3v
414	CH₃Cl	Methyl chloride	¹A₁	C_3v
415	CH₃Cl⁺	Methyl chloride cation
416	SiH₃F	monofluorosilane	¹A₁	C_3v
417	SiH₃Cl	chlorosilane	¹A₁	C₁
418	CH₃Br	methyl bromide	¹A₁	C_3v
419	GeH₃F	monofluorogermane
420	GeH₃Cl	monochlorogermane
421	SiH₃Br	bromosilane	¹A₁	C_3v
422	SiH₃I	Silyl Iodide
423	NH₃Cl⁺	protonated monochloroammonia
424	CH₃ClH⁺	methyl chloride, protonated
425	NH₄Cl	Ammonium chloride
426	LiNe⁺	Lithium Neon cation
427	Ar₂	Argon diatomic	¹S_g	D_∞h
428	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
429	C₃	carbon trimer	¹Σ_g	D_∞h
430	C₃	carbon trimer	¹A₁	C_2v
431	SiC₂	Silicon dicarbide
432	C₃H₄	cyclopropene	¹A₁	C_2v
433	CH₂CCH₂	allene	¹A₁	D_2d
434	CH₃CCH	propyne	¹A^'	C_3v
435	C₃H₆	Cyclopropane	¹A₁^'	D_3h
436	CH₂CHCH₃	Propene	¹A^'	C_s
437	C₃H₇	n-Propyl radical	²A^"	C₁
438	C₃H₇⁺	cyclopropane, protonated
439	CH₃CHCH₃	Isopropyl radical	²A	C₂
440	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
441	C₃H₈	Propane	¹A₁	C_2v
442	Si₃H₈	trisilane
443	LiCN	lithium cyanide	¹Σ	C*V LiCN
444	KCN	Potassium cyanide	¹Σ	C_∞v
445	KCN	Potassium cyanide	¹Σ	C_∞v
446	KCN	Potassium cyanide	¹A^'	C_s
447	ZnCN	Zinc monocyanide	²Σ	C_∞v
448	ZnNC	Zinc isocyanide	²Σ	C_∞v
449	AlCN	Aluminum monocyanide
450	AlNC	Aluminum isocyanide
451	CNN	Diazocarbene
452	N₃	azide radical	²Π_g	D_∞h
453	N₃⁺	azide cation	³Σ_g	D_∞h
454	N₃⁺	azide cation	³Σ	C_∞v
455	HN₃	hydrogen azide	¹A^'	C_s
456	HN₃⁺	Hydrazoic acid cation
457	HNCNH	diiminomethane	¹A	C₂
458	HNNNH⁺	1,2-Triazadienium
459	NH₂NN⁺	hydrazoic acid, protonated
460	CH₃CN	Acetonitrile	¹A₁	C_3v
461	CH₃CN^-	acetonitrile anion	²E	C_3v
462	CH₃CN^-	acetonitrile anion	²A^'	C_s
463	CHNCH₂	2H-Azirine
464	CHNHCH	1H-Azirine
465	H₂CCNH	Ethenimine
466	H₂CNCH	methyleneaminomethylene
467	HCCNH₂	Ethynamine
468	HCNCH₂⁺	2H-Azirine cation
469	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
470	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
471	NH₂CNH⁺	cyanamide, cn protonated
472	NH₃CN⁺	cyanamide, amine protonated
473	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
474	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
475	CH₃CH₂NH₂	Ethylamine
476	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
477	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
478	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
479	Li₂O	dilithium oxide	¹Σ_g	D_∞h
480	Na₂O	disodium monoxide	¹Σ_g	Linear
481	Na₂O	disodium monoxide	¹A₁	C_2v
482	Na₂S	Sodium sulfide
483	Na₂S	Sodium sulfide
484	LiO₂	Lithium dioxide
485	NaO₂	Sodium superoxide
486	NCO	isocyanato radical	²Π	C_∞v
487	N₂O	Nitrous oxide	¹Σ	C_∞v
488	N₂O^-	Nitrous oxide anion	²A^'	C_s
489	CO₂	Carbon dioxide	¹Σ_g	D_∞h
490	OCS	Carbonyl sulfide	¹Σ	C_∞v
491	CS₂	Carbon disulfide	¹Σ_g	D_∞h
492	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
493	OCSe	Carbonyl selenide	¹Σ	C_∞v
494	SCSe	Carbon sulfide selenide
495	SCTe	Carbon sulfide Telluride
496	NO₂	Nitrogen dioxide	²A₁	C_2v
497	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
498	NSO	sulfinyl amidogen
499	SNO	Nitrogen oxide sulfide
500	O₃	Ozone	¹A₁	C_s
501	SO₂	Sulfur dioxide	¹A₁	C_2v
502	SSO	Disulfur monoxide	¹A^'	C_s
503	S₃	Sulfur trimer	¹A₁	C_2v
504	S₃	Sulfur trimer
505	SeO₂	Selenium dioxide	¹A₁	C_2v
506	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
507	TeO₂	Tellurium Dioxide
508	HCCO	ketenyl radical	²Π	C_∞v
509	HCCO	ketenyl radical	²A^"	C_s
510	HCNO	fulminic acid	¹Σ	C_∞v
511	HNCS	Isothiocyanic acid
512	HNCS	Isothiocyanic acid
513	HSCN	thiocyanic acid	¹A^'	C_s
514	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
515	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
516	HOCO	Hydrocarboxyl radical	¹A^'	cis
517	HOCO	Hydrocarboxyl radical	¹A^'	trans
518	O₃H⁺	protonated ozone	¹A^'	C_s
519	O₃H⁺	protonated ozone
520	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
521	C₂H₂O	Oxirene	¹A₁	C_2v
522	CH₂CO	Ketene	¹A₁	C_2v
523	CH₂CS	Thioketene
524	Be(OH)₂	Beryllium hydroxide
525	Be(OH)₂	Beryllium hydroxide
526	Be(OH)₂	Beryllium hydroxide
527	H₂COO	Dioxymethyl radical	²A^'	C_s
528	H₂COO⁺	dioxymethyl cation	²A^'	C_s
529	HCOOH	Formic acid	¹A^'	C_s
530	HCOOH	Formic acid
531	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
532	BH₃CO	Borane carbonyl	¹A₁	C_3v
533	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
534	CH₂COH⁺	ketene, protonated
535	CH₂NOH	formaldoxime	¹A^'	C_s
536	CH₃NO	nitrosomethane	¹A^'	C_s
537	CNOH₃	1,2-oxaziridine	¹A	C₁
538	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
539	CHSNH₂	thioformamide
540	NHCHSH	Methanimidothioic acid
541	C₂H₄O	Ethylene oxide	¹A₁	C_2v
542	C₂H₄O⁺	ethylene oxide cation
543	CH₃CHO	Acetaldehyde	¹A^'	C_s
544	CH₃CHO⁺	acetaldehyde cation
545	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
546	C₂H₄S	Thiirane	¹A₁	C_2v
547	CH₂CHSH	Ethenethiol
548	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
549	NH₂CHOH⁺	Formamide, O-protonated
550	CH₃SSH	Hydrogen methyl disulfide
551	HSCH₂SH	Methanedithiol
552	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
553	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
554	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
555	NH₂CH₂OH	aminomethanol
556	CH₃CH₂OH	Ethanol	¹A^'	C_s
557	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
558	CH₃CH₂SH	ethanethiol	¹A^'	C_s
559	CH₃CH₂SH	ethanethiol	¹A	C₁
560	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
561	CH₃SCH₃⁺	dimethyl sulfide cation
562	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
563	CNF	iso cyanogen fluoride	¹Σ	C_∞v
564	BrCN	Cyanogen bromide	¹Σ	C_∞v
565	ICN	Cyanogen iodide	¹Σ	C_∞v
566	FBO	Boron monofluoride monoxide
567	BeBr₂	Beryllium bromide
568	CaBr₂	Calcium dibromide
569	BF₂	Boron difluoride radical	²A₁	C_2v
570	FNO	Nitrosyl fluoride	¹A^'	C_s
571	ClNO	Nitrosyl chloride	¹A^'	C_s
572	FNS	Thionitrosyl fluoride	¹A^'	C_s
573	FSN	Thiazyl fluoride	¹A^'	C_s
574	OPCl	Phosphorus oxychloride
575	INO	Nitrosyl iodide	¹A^'	C_s
576	CF₂	Difluoromethylene	¹A₁	D_∞h
577	CFCl	chlorofluoromethylene	¹A^'	C_s
578	SiF₂	Silicon difluoride	¹A₁	C_2v
579	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
580	GeCl₂	Germanium dichloride	¹A₁	C_2v
581	CBr₂	dibromomethylene	¹A₁	C_2v
582	CBr₂	dibromomethylene	³B₁	C_2v
583	FOO⁺	Fluorine dioxide cation
584	OClO	Chlorine dioxide	²B₁	D_∞h
585	OClO^-	Chlorine dioxide anion	¹A^'	C_s
586	ClSO	Sulfur chloride oxide	²A^"	C_s
587	BrOO	Bromine dioxide
588	OBrO	Bromine dioxide radical	²B₁	C_2v
589	PF₂	Phosphorus difluoride
590	PF₂⁺	Phosphorus difluoride cation
591	FClO	chlorosyl fluoride	¹A^'	C_s
592	ClOF	Chlorine hypofluorite	¹A^'	C_s
593	SF₂	sulfur difluoride	¹A₁	C_2v
594	SeF₂	Selenium difluoride
595	SeCl₂	Selenium Dichloride
596	SBr₂	Sulfur dibromide
597	SeBr₂	Selenium dibromide
598	Br₃^-	tribromide anion
599	I₃^-	triiodide
600	SFCl	Sulfur chloride fluoride
601	HCCF	Fluoroacetylene	¹Σ	C_∞v
602	HCCBr	bromoacetylene	¹Σ	C_∞v
603	CHCl₂	dichloromethyl radical	²B₁	C_2v
604	CHCl₂	dichloromethyl radical	²A^'	C_s
605	CHF₂	difluoromethyl radical	²A	C_s
606	CHF₂⁺	difluoromethyl cation
607	CHFCl	Chlorofluoromethyl radical
608	CHFCl⁺	Chlorofluoromethyl cation
609	CHCl₂⁺	dichloromethyl cation
610	CHBr₂	dibromomethyl radical
611	NHF₂	difluoramine
612	NHCl₂	dichloroamine
613	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
614	SiH₂F₂	difluorosilane
615	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
616	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
617	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
618	CH₂FI	fluoroiodomethane
619	CH₂Br₂	dibromomethane	¹A₁	C_2v
620	CH₂ClI	chloroiodomethane
621	CH₂BrI	bromoiodomethane
622	CH₂I₂	Diiodomethane
623	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
624	CH₃MgBr	Methyl Magnesium Bromide
625	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
626	C₂H₃I	Vinyl iodide
627	CH₂FOH	fluoromethanol
628	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
629	CHClCH₃	1-chloroethyl radical	²A	C₁
630	C₂H₅Br	Ethyl bromide	¹A^'	C_s
631	C₂H₅I	Ethyl iodide
632	XeF₂	Xenon difluoride
633	C₄	Carbon tetramer	³Σ_g	D_∞h
634	C₄	Carbon tetramer
635	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
636	C₄H₄	Tetrahedrane
637	C₄H₆	1-Methylcyclopropene	¹A	C₁
638	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
639	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
640	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
641	C₂N₂	Cyanogen	¹Σ_g	D_∞h
642	As₄	Arsenic tetramer	¹A₁	T_d
643	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
644	H₂CNCN	cyanamide, methylene
645	HNCCNH	Ethenediimine
646	CH₃N₃	methyl azide	¹A^'	C_s
647	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
648	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
649	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
650	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
651	C₂H₅CN	ethyl cyanide	¹A^'	C_s
652	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
653	H₂NCHCHNH₂	diaminoethylene
654	CH₇N₃	triaminomethane
655	C₄H₈	cyclobutane	¹A₁	D_2d
656	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
657	N(SiH₃)₃	trisilylamine
658	(CH₃)₃NH⁺	protonated trimethyl amine
659	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
660	K₂O₂	dipotassium dioxide
661	C₃O	Tricarbon monoxide	¹Σ	C_∞v
662	ONNO	NO dimer	¹A_g	trans C2H
663	ONNO	NO dimer	¹A₁	cis C2V
664	S₂N₂	Disulfur dinitride	¹A_G	D_2h
665	CS₃^--	Carbonotrithioate
666	NO₃^-	nitrate anion	¹A₁^'	D_3h
667	SO₃	Sulfur trioxide	¹A₁^'	D_3h
668	SO₃^--	Sulfate dianion
669	S₄	Sulfur tetramer
670	S₄	Sulfur tetramer
671	S₄	Sulfur tetramer
672	TeO₃	Tellurium trioxide
673	HNO₃	Nitric acid	¹A^'	C_s
674	NH₂NO₂	nitramide	¹A^'	C_s
675	C₃H₂O	Propadienal
676	C₃H₂O	Propadienal
677	C₂H₂O₂	Ethanedial	¹A_g	C_2h
678	C₂H₃NO	Nitrosoethylene
679	CH₃NCO	methylisocyante
680	HOCH₂CN	cyanomethanol
681	CH₃NO₂	Methane, nitro-	¹A^'	C_s
682	H₃AlO₃	Aluminum hydroxide
683	CH₂CHCHO	Acrolein	¹A^'	C_s
684	CH₂CHCHO	Acrolein
685	NH₂CONH₂	Urea	¹A₁	C_2v
686	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
687	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
688	CH₂C(OH)NH₂	1-amino vinyl alchohol
689	CH₃C(OH)=NH	Ethaninidic acid
690	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
691	HCONHCH₃	N-methylformamide	¹A^'	CS cis
692	HCONHCH₃	N-methylformamide	¹A^'	CS trans
693	CH₃CSNH₂	Ethanethioamide
694	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
695	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
696	C₃H₅OH	Cyclopropanol	¹A	C₁
697	C₃H₆O	Acetone enol	¹A^'	C_s
698	CH₃CH₂CHO	Propanal	¹A^'	C_s
699	CH₃COCH₃	Acetone	¹A₁	C_2v
700	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
701	C₃H₇OH	1-Propanol
702	Li₂F₂	Lithium fluoride dimer
703	FNO₂	Nitryl fluoride	¹A₁	C_2v
704	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
705	ClONO	chlorine nitrite	¹A^'	CS cis
706	CF₂O	Carbonic difluoride	¹A₁	C_2v
707	CF₂O⁺	Carbonic difluoride cation
708	BF₃⁺	boron trifluoride cation
709	BClF₂	Chlorodifluoroborane
710	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
711	BCl₃⁺	Boron Trichloride cation
712	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
713	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
714	CF₂Cl	difluorochloromethyl radical
715	SiF₃	Silicon trifluoride radical	²A₁	C_3v
716	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
717	CFCl₂	dichlorofluoromethyl radical
718	CBr₃	tribromomethyl radical
719	ClO₂F	Chloryl fluoride	¹A^'	C_s
720	ClOOCl	Dichlorine dioxide	¹A	C₂
721	SSCl₂	Thiothionyl chloride
722	NF₃	Nitrogen trifluoride	¹A₁	C_3v
723	NCl₃	nitrogen trichloride	¹A₁	C_3v
724	SbF₃	Antimony Trifluoride
725	AsCl₃	Arsenous trichloride	¹A₁	C_3v
726	SbCl₃	Antimony Trichloride
727	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
728	NI₃	Nitrogen triiodide
729	PI₃	Phosphorus triiodide
730	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
731	ClF₃	Chlorine trifluoride	¹A₁	C_2v
732	IF₃	iodone trifluoride
733	HClO₃	Chloric Acid	¹A^'	C_s
734	HClO₃	Chloric Acid	¹A	C₁
735	CHF₃	Methane, trifluoro-	¹A₁	C_3v
736	SiHF₃	trifluorosilane
737	CHCl₃	Chloroform	¹A₁	C_3v
738	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
739	CHFClBr	fluorochlorobromomethane	¹A	C₁
740	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
741	CHF₂I	difluoroiodomethane
742	CHBr₂F	dibromofluoromethane
743	CHFClI	fluorochloroiodomethane
744	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
745	AsF₃H⁺	Arsenic trifluoride, protonated
746	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
747	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
748	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
749	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
750	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
751	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
752	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
753	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
754	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
755	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
756	CH₂BrCH₂Cl	1-bromo-2-chloroethane
757	CH₂BrCH₂Cl	1-bromo-2-chloroethane
758	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
759	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
760	CH₂CHCH₂F	Allyl Fluoride
761	CH₂CHCH₂F	Allyl Fluoride
762	CH₃CHCHF	trans-1-Fluoro-1-propene
763	CH₂FCH₂OH	2-fluoroethanol
764	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
765	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
766	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
767	CH₂FCH₂CH₃	1-Fluoropropane
768	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
769	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
770	B₅H₉	pentaborane9
771	C₅H₄	pentatetraene
772	C₅H₆	Propellane	¹A₁	D_3h
773	C₅H₈	Bicyclo[1.1.1]pentane
774	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
775	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
776	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
777	C₄H₅N	Pyrrole	¹A₁	C_2v
778	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
779	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
780	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
781	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
782	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
783	B₂O₃	diboron trioxide
784	B₂O₃	diboron trioxide
785	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
786	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
787	CHOOCHO	diformyl ether
788	C₃H₃NO	Isoxazole	¹A^'	C_s
789	C₃H₃NS	Thiazole
790	C₄H₄O	Furan	¹A₁	C₂
791	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
792	C₄H₄Se	selenophene
793	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
794	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
795	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
796	CH₂CHSCHCH₂	Divinyl sulfide
797	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
798	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
799	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
800	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
801	C₄H₁₀O	Methyl propyl ether	¹A	C₁
802	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
803	C₄H₉SH	1-Butanethiol
804	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
805	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
806	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
807	GeF₄	Germanium tetrafluoride	¹A₁	T_d
808	CCl₄	Carbon tetrachloride	¹A₁	T_d
809	CBrCl₂F	bromodichlorofluoromethane
810	CBr₂ClF	dibromochlorofluoromethane
811	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
812	CFBr₃	fluorotribromomethane	¹A₁	C_3v
813	CFClBrI	fluorochlorobromoiodomethane
814	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
815	CF₂I₂	difluorodiiodomethane
816	CBr₄	Carbon tetrabromide	¹A₁	T_d
817	CCl₂I₂	dichlorodiiodomethane
818	SiBr₄	Silicon tetrabromide	¹A₁	T_d
819	GeBr₄	Germanium tetrabromide
820	CI₄	tetraiodomethane
821	SiI₄	silicon tetraiodide
822	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
823	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
824	SeF₄	Selenium tetrafluoride
825	SCl₄	Sulfur tetrachloride
826	CH₂ClCCCl	1,3-dichloropropyne
827	CHCl₂CCH	3,3-dichloropropyne
828	CHCl₂CHO	dichloroacetaldehyde
829	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
830	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
831	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
832	CH₂FCH₂CH₂F	1,3-difluoropropane
833	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
834	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
835	XeF₄	Xenon tetrafluoride
836	C₂H₂N₂O	Furazan
837	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
838	C₆H₆	Prismane
839	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
840	C₆H₆	Benzene	¹A_1g	D_6h
841	C₆H₆	Benzvalene	¹A₁	C_2v
842	C₆H₆	Dewar Benzene
843	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
844	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
845	C₆H₁₀	3-Hexyne	¹A₁	C_2v
846	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
847	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
848	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
849	C₃H₂O₃	vinylene carbonate
850	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
851	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
852	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
853	C₅H₆O	2H-Pyran
854	C₅H₆O	Pentadienal
855	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
856	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
857	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
858	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
859	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
860	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
861	C₄F₂	difluorobutadiyne
862	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
863	C₂ClF₃	Ethene, chlorotrifluoro-
864	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
865	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
866	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
867	C₂Br₄	tetrabromoethene
868	SiF₅^-	silicon pentafluoride anion
869	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
870	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
871	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
872	IF₅	pentafluoroiodine
873	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
874	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
875	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
876	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
877	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
878	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
879	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
880	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
881	C₄H₈O₂	Butanoic acid	¹A	C₁
882	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
883	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
884	CH(CN)₃	tricyanomethane
885	HN=C=C(CN)₂	Dicyanoketenimine
886	C₅H₄O₂	furfural	¹A^'	OCCO cis
887	C₅H₄O₂	furfural	¹A^'	OCCO trans
888	C₇H₁₀	Norbornene
889	C₆H₁₂O	Oxepane
890	F₂CCCF₂	tetrafluoroallene
891	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
892	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
893	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
894	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
895	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
896	C₈H₈	cubane	¹A_1G	O_h
897	S₄N₄	Tetrasulfur tetranitride
898	C₆H₅CHO	benzaldehyde	¹A^'	C_s
899	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
900	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
901	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
902	C₆H₄Cl₂	1,4-dichlorobenzene
903	C₆H₅NO	nitrosobenzene	¹A^'	C_s
904	C₉H₂₀	Nonane	¹A₁	C_2v
905	C₃F₆	hexafluoropropene
906	C₈H₁₈O	1-Octanol
907	C₁₀H₈	naphthalene	¹A_g	D_2h
908	C₁₀H₁₀	bullvalene
909	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
910	C₁₂H₈	biphenylene	¹A_g	D_2h
911	S₂F₁₀	disulphur decafluoride
912	C₁₃H₁₀	Fluorene
913	C₁₄H₁₄	Bibenzyl	¹A	C₂
914	C₆H₅COC₆H₅	benzophenone	¹A	C₂
915	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	he
10	He^-	Helium atom anion	he-
11	He⁺	Helium atom cation	he+
12	HeH	Helium hydride	heh
13	He₂⁺	helium diatomic cation	he2+
14	Li	Lithium atom	li
15	Li⁺	Lithium atom cation	li+
16	Na	Sodium atom	na
17	Na^-	Sodium atom anion	na-
18	Na⁺	Sodium atom cation	na+
19	K^-	Potassium atom anion	k-
20	K⁺	Potassium atom cation	k+
21	Cu	Copper atom	cu
22	Cu^-	Copper atom anion	cu-
23	Cu⁺	Copper atom cation	cu+
24	LiH	Lithium Hydride	lih
25	LiH^-	lithium hydride anion	lih-
26	NaH	sodium hydride	nah
27	NaH^-	sodium hydride anion	nah-
28	NaH⁺	sodium hydride cation	nah+
29	KH⁺	Potassium hydrogen cation	kh+
30	CuH	Copper monohydride	cuh
31	Be	Beryllium atom	be
32	Be^-	Beryllium atom anion	be-
33	Be⁺	Beryllium atom cation	be+
34	Mg	Magnesium atom	mg
35	Mg^-	Magnesium atom anion	mg-
36	Mg⁺	Magnesium atom cation	mg+
37	Ca	Calcium atom	ca
38	Ca^-	Calcium atom anion	ca-
39	Ca⁺	Calcium atom cation	ca+
40	Zn	Zinc atom	zn
41	Zn^-	Zinc atom anion	zn-
42	Zn⁺	Zinc atom cation	zn+
43	BeH	beryllium monohydride	beh
44	BeH^-	berylium monohydride anion	beh-
45	BeH⁺	beryllium monohydride cation	beh+
46	MgH^-	magnesium monohydride anion	mgh-
47	MgH⁺	magnesium monohydride cation	mgh+
48	CaH	Calcium monohydride	cah
49	CaH⁺	Calcium monohydride cation	cah+
50	TiH	Titanium monohydride	tih
51	ZnH	Zinc monohydride	znh
52	BeH₂	beryllium dihydride	beh2
53	CaH₂	Calcium Hydride	cah2
54	ZnH₂	Zinc hydride	znh2
55	B	Boron atom	b
56	B^-	Boron atom anion	b-
57	B⁺	Boron atom cation	b+
58	Sc	Scandium atom	sc
59	Sc⁺	Scandium cation	sc+
60	BH^-	boron monohydride anion	bh-
61	BH⁺	boron monohydride cation	bh+
62	AlH	aluminum monohydride	alh
63	AlH^-	aluminum monohydride anion	alh-
64	AlH⁺	aluminum monohydride cation	alh+
65	ScH	Scandium monohydride	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 cation	alh3+
75	ScH₃	Scandium trihydride	sch3
76	GaH₃	Gallium trihydride	gah3
77	AlH₄^-	Aluminum tetrahydride anion	alh4-
78	C^-	Carbon atom anion	c-
79	C⁺	Carbon atom cation	c+
80	Si	Silicon atom	si
81	Si⁺	Silicon atom cation	si+
82	Ti	Titanium atom	ti
83	Ti^-	Titanium atom anion	ti-
84	Ti⁺	Titanium atom cation	ti+
85	CH^-	methylidyne anion	ch-
86	CH⁺	Methylidyne cation	ch+
87	SiH^-	silicon monohydride anion	sih-
88	CH₂	Methylene	ch2
89	CH₂⁺	methylene cation	ch2+
90	SiH₂	silicon dihydride	sih2
91	SiH₂^-	silicon dihydride anion	sih2-
92	SiH₂⁺	silicon dihydride cation	sih2+
93	GeH₂^-	germylene anion	geh2-
94	CH₃^-	methyl anion	ch3-
95	CH₃⁺	methyl cation	ch3+
96	SiH₃^-	Silyl anion	sih3-
97	CD₄	methane-d4	cd4
98	CH₂D₂	methane-d2	ch2d2
99	CH₃D	methane-d	ch3d
100	CH₄⁺	Methane cation	ch4+
101	CHD₃	methane-d3	chd3
102	SiH₄⁺	Silane cation	sih4+
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	NH	Imidogen	nh
109	NH^-	Imidogen anion	nh-
110	NH⁺	imidogen cation	nh+
111	PH^-	phosphorus monohydride anion	ph-
112	PH⁺	phosphorus monohydride cation	ph+
113	AsH⁺	Arsenic monohydride cation	ash+
114	ND₂	Amidogen-d2	nd2
115	NH₂^-	amino anion	nh2-
116	PH₂	Phosphino radical	ph2
117	PH₂^-	Phosphino anion	ph2-
118	PH₂⁺	Phosphino cation	ph2+
119	AsH₂	Arsenic dihydride	ash2
120	AsH₂⁺	Arsenic dihydride cation	ash2+
121	ND₃	Ammonia-d3	nd3
122	NH₃⁺	ammonia cation	nh3+
123	O^-	Oxygen atom anion	o-
124	O⁺	Oxygen atom cation	o+
125	Cr	Chromium atom	cr
126	DO	Hydroxyl-d	od
127	DS	Mercapto-d	ds
128	HS	Mercapto radical	hs
129	D₂O	Deuterium oxide	d2o
130	D₂S	Hydrogen sulfide-d2	d2s
131	H₂S^-	Hydrogen sulfide anion	h2s-
132	Mn	Manganese atom	mn
133	I	Iodine atom	iodine
134	DF	Hydrofluoric acid-d	df
135	DCl	Hydrochloric acid-d	dcl
136	HI	Hydrogen iodide	hi
137	HI⁺	Hydrogen iodide cation	hi+
138	H₂F⁺	dihydrogen fluoride cation	h2f+
139	Ne	Neon atom	ne
140	Ne^-	Neon atom anion	ne-
141	Ne⁺	Neon atom cation	ne+
142	Ar	Argon atom	ar
143	Ar^-	Argon atom anion	ar-
144	Ar⁺	Argon atom cation	ar+
145	Fe	Iron atom	fe
146	NeH	neon hydrogen	neh
147	NeH⁺	neon hydrogen cation	neh+
148	Co	Cobalt atom	cobalt
149	Ni	Nickel atom	ni
150	Li₂	Lithium diatomic	li2
151	Li₂^-	lithium diatomic anion	li2-
152	Li₂⁺	lithium diatomic cation	li2+
153	NaLi^-	lithium sodium anion	lina-
154	NaLi⁺	lithium sodium cation	lina+
155	LiK	Lithium Potassium	lik
156	NaK	Sodium Potassium	nak
157	K₂	Potassium diatomic	k2
158	Cu₂	Copper diatomic	cu2
159	LiBe	Lithium Beryllium	libe
160	LiMg	Lithium magnesium	limg
161	NaBe	Sodium Beryllium	nabe
162	NaMg	Sodium Magnesium	namg
163	Be₂	Beryllium diatomic	be2
164	Be₂^-	Beryllium diatomic anion	be2-
165	Be₂⁺	Beryllium diatomic cation	be2+
166	Mg₂	Magnesium diatomic	mg2
167	Mg₂^-	magnesium diatomic anion	mg2-
168	Mg₂⁺	magnesium diatomic cation	mg2+
169	Ca₂	Calcium diatomic	ca2
170	LiB	Lithium boride	lib
171	BeB	Beryllium monoboride	beb
172	B₂	Boron diatomic	b2
173	B₂^-	Boron diatomic anion	b2-
174	B₂⁺	Boron diatomic cation	b2+
175	Al₂	Aluminum diatomic	al2
176	Al₂^-	aluminum diatomic anion	al2-
177	Al₂⁺	aluminum diatomic cation	al2+
178	Ga₂	Gallium diatomic	ga2
179	LiBH₄	Lithium borohydride	libh4
180	Al₂H₆	dialane	al2h6
181	Ga₂H₆	digallane	ga2h6
182	LiC	Lithium Carbide	lic
183	BeC	Beryllium Carbide	bec
184	BC	boron monocarbide	bc
185	BC^-	boron monocarbide anion	bc-
186	BC⁺	boron monocarbide cation	bc+
187	AlC	Aluminum carbide	alc
188	C₂	Carbon diatomic	c2
189	C₂^-	carbon diatomic anion	c2-
190	C₂⁺	carbon diatomic cation	c2+
191	SiC	silicon monocarbide	sic
192	SiC^-	silicon monocarbide anion	sic-
193	SiC⁺	silicon monocarbide cation	sic+
194	Si₂	Silicon diatomic	si2
195	Si₂^-	silcon diatomic anion	si2-
196	Si₂⁺	silcon diatomic cation	si2+
197	Ge₂	Germanium diatomic	ge2
198	C₂H⁺	Ethynyl cation	c2h+
199	ZnCH₂	Zinc methylene	znch2
200	CCH₂	vinylidene	vinylidene
201	CuCH₃	monomethyl copper	cuch3
202	ZnCH₃	Zinc monomethyl	znch3
203	C₂H₄^-	Ethylene anion	c2h4-
204	CH₃CH	methylmethylene	ch3ch
205	CH₂SiH₂	silaethylene	ch2sih2
206	C₂H₅^-	Ethyl anion	c2h5-
207	C₂H₅⁺	Ethyl cation	c2h5+
208	C₂H₆⁺	ethane cation	c2h6+
209	CH₃SiH₃	methyl silane	ch3sih3
210	GeH₃CH₃	methyl germane	geh3ch3
211	C₂H₇⁺	Ethane, protonated	c2h7+
212	LiN⁺	Lithium Nitride cation	lin+
213	BeN	Beryllium mononitride	ben
214	BeN^-	Beryllium mononitride anion	ben-
215	BeN⁺	Beryllium mononitride cation	ben+
216	BN^-	boron nitride anion	bn-
217	AlN^-	aluminum mononitride anion	aln-
218	AlN⁺	aluminum mononitride cation	aln+
219	AlP	Aluminum monophosphide	alp
220	GaN	Gallium mononitride	gan
221	BN	boron nitride	bn
222	BN⁺	boron nitride cation	bn+
223	AlN	Aluminum nitride	aln
224	CN^-	cyanide anion	cn-
225	CN⁺	Cyano cation	cn+
226	CP	Carbon monophosphide	cp
227	CP^-	carbon monophosphide anion	cp-
228	CP⁺	carbon monophosphide cation	cp+
229	SiN	Silicon nitride	sin
230	SiN^-	silicon mononitride anion	sin-
231	SiN⁺	silicon mononitride cation	sin+
232	SiP^-	Silicon monophosphide anion	sip-
233	SiP⁺	Silicon monophosphide cation	sip+
234	TiN	Titanium mononitride	tin
235	N₂⁺	diatomic nitrogen cation	n2+
236	PN^-	phosphorus nitride anion	pn-
237	PN⁺	phosphorus nitride cation	pn+
238	P₂	Phosphorus diatomic	p2
239	P₂^-	phosphorus diatomic anion	p2-
240	P₂⁺	phosphorus diatomic cation	p2+
241	AsN	Arsenic mononitride	asn
242	AsP	Arsenic monophosphide	asp
243	SbN	Antimony nitride	sbn
244	As₂	Arsenic diatomic	as2
245	HNB	hydrogen nitrogen boron	hnb
246	HNC	hydrogen isocyanide	hnc
247	HCN^-	Hydrogen cyanide anion	hcn-
248	HCP	Phosphaethyne	hcp
249	NNH	Dinitrogen monohydride	nnh
250	HPO	Hydrogen phosphorus oxide	hpo
251	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
252	CNH₂	Aminomethylidyne radical	cnh2
253	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
254	H₂CN	Dihydrogen cyanide radical	h2cn
255	H₂CN⁺	hydrocyanonium cation	h2cn+
256	HCNH	methyleneazane	hcnh
257	HCNH⁺	N-protonated HCN	hcnh+
258	N₂H₂	(E)-diazene	n2h2
259	N₂H₂	(Z)-Diazene	n2h2z
260	CH₂PH	Phosphaethene	ch3p
261	N₂H₄⁺	hydrazine cation	n2h4+
262	P₂H₄	Diphosphine	p2h4
263	CH₃NH₂⁺	methyl amine cation	ch3nh2+
264	CH₃PH₂	Methyl phosphine	ch3ph2
265	CH₃NH₃⁺	protonated methylamine	ch3nh3+
266	NH₃NH₃	Ammonia Dimer	nh3nh3
267	LiO	lithium oxide	lio
268	LiO^-	lithium oxide anion	lio-
269	LiO⁺	lithium oxide cation	lio+
270	LiS	Lithium monosulfide	lis
271	LiS⁺	Lithium sulfide cation	lis+
272	NaO	sodium monoxide	nao
273	NaO^-	sodium oxide anion	nao-
274	NaO⁺	sodium oxide cation	nao+
275	KO	Potassium monoxide	ko
276	KO⁺	Potassium monoxide cation	ko+
277	NaS	Sodium sulfide	nas
278	CuO	Copper Monoxide	cuo
279	BeO	beryllium oxide	beo
280	BeO^-	Beryllium monoxide anion	beo-
281	BeO⁺	Beryllium monoxide cation	beo+
282	BeS	beryllium sulfide	bes
283	MgO	magnesium oxide	mgo
284	MgO^-	magnesium oxide anion	mgo-
285	MgO⁺	magnesium oxide cation	mgo+
286	MgS	magnesium sulfide	mgs
287	MgS^-	magnesium sulfide anion	mgs-
288	MgS⁺	magnesium sulfide cation	mgs+
289	ZnO	zinc monoxide	zno
290	ZnS	Zinc sulfide	zns
291	BeS^-	Beryllium monosulfide anion	bes-
292	BeS⁺	Beryllium monosulfide cation	bes+
293	BO^-	boron monoxide anion	bo-
294	AlO	Aluminum monoxide	alo
295	AlO^-	Aluminum monoxide anion	alo-
296	AlO⁺	aluminum monoxide cation	alo+
297	BS	boron sulfide	bs
298	BS^-	boron monosulfide anion	bs-
299	BS⁺	boron monosulfide cation	bs+
300	AlS	Aluminum sulfide	als
301	AlS^-	aluminum monosulfide anion	als-
302	AlS⁺	aluminum monosulfide cation	als+
303	ScO	Scandium monoxide	sco
304	BO⁺	boron monoxide cation	bo+
305	CS	carbon monosulfide	cs
306	CS^-	carbon monosulfide anion	cs-
307	CS⁺	carbon monosulfide cation	cs+
308	SiO^-	silicon monoxide anion	sio-
309	SiO⁺	silicon monoxide cation	sio+
310	SiS^-	silicon monosulfide anion	sis-
311	SiS⁺	silicon monosulfide cation	sis+
312	TiO	Titanium monoxide	tio
313	CSe^-	Carbon monoselenide anion	cse-
314	CSe⁺	Carbon monoselenide cation	cse+
315	NS^-	nitrogen sulfide anion	ns-
316	NS⁺	nitrogen sulfide cation	ns+
317	PO^-	phosphorus monoxide anion	po-
318	PO⁺	phosphorus monoxide cation	po+
319	PS^-	phosphorus monosulfide anion	ps-
320	PS⁺	phosphorus monosulfide cation	ps+
321	VO	Vanadium monoxide	vo
322	AsO	Arsenic monoxide	aso
323	O₂⁺	diatomic oxygen cation	o2+
324	SO^-	sulfur monoxide anion	so-
325	S₂^-	sulfur diatomic anion	s2-
326	S₂⁺	sulfur diatomic cation	s2+
327	SeO^-	selenium monoxide anion	seo-
328	SeO⁺	selenium monoxide cation	seo+
329	SeS	Selenium monosulfide	ses
330	SeS^-	selenium monosulfide anion	ses-
331	SeS⁺	selenium monosulfide cation	ses+
332	Se₂^-	selenium diatomic anion	se2-
333	Se₂⁺	selenium diatomic cation	se2+
334	NaOH	sodium hydroxide	naoh
335	MgOH	magnesium hydroxide	mgoh
336	CaOH	Calcium monohydroxide	caoh
337	HCS	Thioformyl radical	hcs
338	HCS^-	Thioformyl anion	hcs-
339	HCS⁺	Thioformyl cation	hcs+
340	HNO^-	Nitrosyl hydride anion	hno-
341	HNS	Sulfur imide	hns
342	HNS^-	Sulfur imide anion	hns-
343	HO₂	Hydroperoxy radical	ho2
344	HO₂^-	Hydroperoxy anion	ho2-
345	HS₂	Thiosulfeno radical	hs2
346	HOCH	hydroxycarbene	hoch
347	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
348	CH₂OH	Hydroxymethyl radical	ch2oh
349	CH₃O	Methoxy radical	ch3o
350	CH₃S	thiomethoxy	ch3s
351	NH₃O	Ammonia Oxide	nh3o
352	H₂POH	Phosphinous acid	h2poh
353	H₃PO	Phosphine oxide	h3po
354	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
355	CH₃OH^-	Methyl alcohol anion	ch3oh-
356	CH₃SeH	Methane selenol	ch3seh
357	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
358	H₂ONH₃	Water Ammonia Dimer	h2onh3
359	LiCl^-	lithium chloride anion	licl-
360	LiCl⁺	lithium chloride cation	licl+
361	NaF	sodium fluoride	naf
362	NaF^-	sodium fluoride anion	naf-
363	KF	Potassium Fluoride	kf
364	NaCl	Sodium Chloride	nacl
365	NaCl^-	sodium chloride anion	nacl-
366	NaCl⁺	sodium chloride cation	nacl+
367	KCl	Potassium Chloride	kcl
368	CuF	Copper monofluoride	cuf
369	LiBr^-	lithium bromide anion	libr-
370	LiBr⁺	lithium bromide cation	libr+
371	CuCl	Copper monochloride	cucl
372	NaBr	Sodium Bromide	nabr
373	NaBr^-	sodium bromide anion	nabr-
374	NaBr⁺	sodium bromide cation	nabr+
375	KBr	Potassium Bromide	kbr
376	KI	Potassium Iodide	ki
377	LiF^-	lithium fluoride anion	lif-
378	BeF	Beryllium monofluoride	bef
379	BeF^-	Beryllium monofluoride anion	bef-
380	BeF⁺	Beryllium monofluoride cation	bef+
381	BeCl	beryllium monochloride	becl
382	MgF	Magnesium monofluoride	mgf
383	MgF^-	magnesium fluoride anion	mgf-
384	MgF⁺	magnesium fluoride cation	mgf+
385	CaF	Calcium monofluoride	caf
386	MgCl	magnesium monochloride	mgcl
387	MgCl^-	magnesium monochloride anion	mgcl-
388	MgCl⁺	magnesium monochloride cation	mgcl+
389	CaCl	calcium monochloride	cacl
390	ZnF^-	Zinc monofluoride anion	znf-
391	ZnF⁺	Zinc monofluoride cation	znf+
392	ZnCl	Zinc monochloride	zncl
393	BeCl^-	beryllium monochloride anion	becl-
394	BeCl⁺	beryllium monochloride cation	becl+
395	BF^-	Boron monofluoride anion	bf-
396	BF⁺	Boron monofluoride cation	bf+
397	AlF^-	Aluminum monofluoride anion	alf-
398	AlF⁺	Aluminum monofluoride cation	alf+
399	BCl	boron monochloride	bcl
400	BCl^-	boron monochloride anion	bcl-
401	BCl⁺	boron monochloride cation	bcl+
402	AlCl	Aluminum monochloride	alcl
403	AlCl^-	aluminum monochloride anion	alcl-
404	AlCl⁺	aluminum monochloride cation	alcl+
405	ScF	Scandium monofluoride	scf
406	BBr	Boron monobromide	bbr
407	CF^-	carbon monofluoride anion	cf-
408	CF⁺	carbon monofluoride cation	cf+
409	CCl	carbon monochloride	ccl
410	CCl^-	carbon monochloride anion	ccl-
411	CCl⁺	carbon monochloride cation	ccl+
412	SiF^-	silicon monofluoride anion	sif-
413	SiCl^-	silicon monochloride anion	sicl-
414	SiCl⁺	silicon monochloride cation	sicl+
415	NF	nitrogen fluoride	nf
416	NF^-	nitrogen monofluorine anion	nf-
417	NF⁺	nitrogen monofluoirde cation	nf+
418	NCl^-	nitrogen monochloride anion	ncl-
419	NCl⁺	nitrogen monochloride cation	ncl+
420	PF	phosphorus monofluoride	pf
421	PF^-	phosphorus monofluoride anion	pf-
422	PF⁺	phosphorus monofluoride cation	pf+
423	PCl	phosphorus chloride	pcl
424	PCl^-	phosphorus monochloride anion	pcl-
425	PCl⁺	phosphorus monochloride cation	pcl+
426	AsF	Arsenic monofluoride	asf
427	NBr	nitrogen monobromide	nbr
428	SbF	Antimony monofluoride	sbf
429	SbCl	Antimony monochloride	sbcl
430	FO^-	flourine oxide anion	fo-
431	FO⁺	fluorine monoxide cation	fo+
432	ClO^-	chlorine monoxide anion	clo-
433	SF^-	sulfur monofluoride anion	sf-
434	SCl	sulfur monochloride	scl
435	SCl^-	sulfur monochloride anion	scl-
436	BrO^-	Bromine monoxide anion	bro-
437	SeF	Selenium monofluoride	sef
438	ClF^-	clorine monofluoride anion	clf-
439	Cl₂	Chlorine diatomic	cl2
440	Cl₂^-	chlorine diatomic anion	cl2-
441	BrF^-	bromine fluoride anion	brf-
442	BrF⁺	bromine fluoride cation	brf+
443	BrCl^-	bromine chloride anion	brcl-
444	BrCl⁺	bromine chloride cation	brcl+
445	IF	Iodine monofluoride	if
446	ICl	Iodine monochloride	icl
447	IBr	Iodine monobromide	ibr
448	I₂	Iodine diatomic	i2
449	I₂⁺	Iodine diatomic cation	i2+
450	HCCl	Chloromethylene	hccl
451	CHBr	bromomethylene	chbr
452	DOCl	Hypochlorous acid-d	docl
453	HOBr	Hypobromous acid	hobr
454	HOBr⁺	Hypobromous acid cation	hobr+
455	FHF	Hydrogen difluoride	fhf
456	FHF^-	Hydrogen difluoride anion	fhf-
457	NH₂F	monofluoroamine	nh2f
458	H₂F₂	Hydrogen fluoride dimer	h2f2
459	CD₃F	methylfluoride-d3	cd3f
460	CD₃Cl	methyl chloride d3	cd3cl
461	CH₃I	methyl iodide	ch3i
462	Ne₂	Neon diatomic	ne2
463	Ne₂⁺	Neon diatomic cation	ne2+
464	Li₃	Lithium trimer	li3
465	Li₃⁺	Lithium trimer cation	li3+
466	C₃⁺	carbon trimer cation	c3+
467	C₃H₃	cyclopropenyl radical	cpr
468	C₃H₃	Propargyl radical	propargyl
469	C₃H₃^-	Propargyl anion	c3h3-
470	C₃H₃⁺	cyclopropenyl cation	cpr+
471	C₃H₃⁺	Propargyl cation	c3h3+
472	C₃H₅	Allyl radical	allyl
473	C₃H₅⁺	Allyl cation	allyl+
474	CH₃CHCH	1-propenyl radical	ch3chch
475	Zn(CH₃)₂	dimethyl zinc	dmz
476	SiH₂(CH₃)₂	dimethylsilane	dms
477	NaCN	Sodium Cyanide	nacn
478	CuCN	Copper cyanide	cucn
479	CN₂	3H-Diazirin-3-ylidene	cn2
480	NCN	Cyanoimidogen	ncn
481	N₃^-	azide anion	n3-
482	HCCN	cyanomethylene	hccn
483	HCNN	diazomethyl radical	hcnn
484	CH₂N₂	diazirine	ch2n2
485	CH₂NN	diazomethane	ch2nn
486	NH₂CN	cyanamide	cyanamide
487	CH₃CN⁺	Acetonitrile cation	ch3cn+
488	CH₃NC	methyl isocyanide	ch3nc
489	CH₂CHNH	vinylazine	ch2chnh
490	CH₃CHN	methylmethaniminyl radical	ch3chn
491	NHCHNH₂	aminomethanimine	cn2h4
492	C₂H₅N	Aziridine	c2h5n
493	CH₂CHNH₂	aminoethene	aminoethene
494	CH₂NCH₃	N-methylmethanimine	nmm
495	CH₃CHNH	ethanimine	ethanimine
496	NH₂BHNH₂	diaminoborane	nh2bhnh2
497	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
498	CH₃NHCH₃	Dimethylamine	ch3nhch3
499	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
500	Li₂O⁺	dilithium oxide cation	li2o+
501	Li₂S	dilithium sulfide	li2s
502	CCO	Dicarbon monoxide	cco
503	CNO^-	fulminate	cno-
504	NCO^-	cyanate	nco-
505	SCN	thiocyanato radical	scn
506	SCN^-	thiocyanide anion	scn-
507	BO₂	Boron dioxide	bo2
508	BO₂^-	Boron dioxide anion	bo2-
509	BO₂⁺	Boron dioxide cation	bo2+
510	N₂O⁺	Nitrous oxide cation	n2o+
511	NNS	Nitrogen sulfide	nns
512	PPO	Phosphorus oxide phosphide	ppo
513	CO₂^-	Carbon dioxide anion	co2-
514	CO₂⁺	Carbon dioxide cation	co2+
515	OCS⁺	Carbonyl sulfide cation	cos+
516	SiO₂	silicon dioxide	sio2
517	CS₂^-	Carbon disulfide anion	cs2-
518	CS₂⁺	Carbon disulfide cation	cs2+
519	TiO₂	Titanium dioxide	tio2
520	SiS₂	Silicon disulfide	sis2
521	GeS₂	Germanium disulfide	ges2
522	CSe₂	Carbon diselenide	cse2
523	NO₂^-	Nitrogen dioxide anion	no2-
524	PO₂	Phosphorus dioxide	po2
525	PO₂^-	Phosphorus dioxide anion	po2-
526	PO₂⁺	Phosphorus dioxide cation	po2+
527	AsO₂	Aresenic dioxide	aso2
528	O₃^-	Ozone anion	o3-
529	O₃⁺	Ozone cation	o3+
530	SO₂^-	Sulfur dioxide anion	so2-
531	SO₂⁺	Sulfur dioxide cation	so2+
532	S₃^-	Sulfur trimer anion	s3-
533	S₃⁺	Sulfur trimer cation	s3+
534	CS₂H⁺	Carbon disulfide, protonated	cs2h+
535	HNCO	Isocyanic acid	hnco
536	HOCN	cyanic acid	hocn
537	HCO₂^-	formate anion	hco2-
538	HNNO	nitrosoazane	hnno
539	HCOO	formate neutral radical	hcoo
540	HOCO⁺	Hydrocarboxyl cation	hoco+
541	HNO₂	Nitrous acid	hno2
542	HNO₂⁺	nitrous acid cation	hno2+
543	CH₂CO⁺	Ketene cation	ch2co+
544	HCCOH	ethynol	hccoh
545	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
546	NH₂NO	Nitrosamide	nh2no
547	CH₂O₂	Dioxirane	diox
548	H₂O₃	Hydrogen trioxide	h2o3
549	HSSSH	trisulfane	hsssh
550	NaOCH₃	Sodium methoxide	naoch3
551	CH₂CHO	Vinyloxy radical	ch2cho
552	CH₃CO	Acetyl radical	ch3co
553	CH₃CO^-	Acetyl anion	ch3co-
554	CH₃CO⁺	acetyl cation	ch3co+
555	CHONH₂	formamide	formamide
556	CH₂OOH	CH2OOH radical	ch2ooh
557	CH₃OO	methylperoxy radical	ch3oo
558	CH₃OO^-	methylperoxy anion	ch3oo-
559	CH₃OO⁺	methylperoxy cation	ch3oo+
560	CH₂CHOH	ethenol	ch2choh
561	H₂CONH₂⁺	protonated formamide	h2conh2+
562	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
563	CH₂(OH)₂	methanediol	ch2o2h2
564	CH₃OOH	Methyl peroxide	ch3ooh
565	H₂OH₂CO	water formaldehyde dimer	h2oh2co
566	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
567	CH₃CH₂O	Ethoxy radical	ethoxy
568	CH₃OCH₂	methoxymethyl radical	ch3och2
569	CH₃OHH₂O	methanol water dimer	ch3ohh2o
570	H₂OCH₃OH	water methanol dimer	h2och3oh
571	CuF₂	Copper difluoride	cuf2
572	ZnF₂	Zinc difluoride	znf2
573	FCN	Cyanogen fluoride	fcn
574	ClCN	chlorocyanogen	clcn
575	BeF₂	Beryllium fluoride	bef2
576	MgF₂	Magnesium fluoride	mgf2
577	BeCl₂	Beryllium chloride	becl2
578	MgCl₂	Magnesium dichloride	mgcl2
579	CaCl₂	Calcium Chloride	cacl2
580	ZnCl₂	Zinc dichloride	zncl2
581	CaF₂	Calcium difluoride	caf2
582	FCO	Carbonyl fluoride	fco
583	FCO⁺	Carbonyl fluoride cation	fco+
584	ClCO	carbonyl monochloride	clco
585	BrNO	Nitrosyl bromide	brno
586	CF₂^-	Difluoromethylene anion	cf2-
587	CF₂⁺	Difluoromethylene cation	cf2+
588	CCl₂	dichloromethylene	ccl2
589	CCl₂^-	dichloromethylene anion	ccl2-
590	CCl₂⁺	dichloromethylene cation	ccl2+
591	SiCl₂	Dichlorosilylene	sicl2
592	GeF₂	Germanium difluoride	gef2
593	FOO	Dioxygen monofluoride radical	foo
594	ClOO	chloroperoxy radical	cloo
595	ClOO⁺	chloroperoxy cation	cloo+
596	OClO⁺	Chlorine dioxide cation	oclo+
597	ClS₂	Sulfur chloride	cls2
598	NF₂	Difluoroamino radical	nf2
599	NF₂⁺	Difluoroamino cation	nf2+
600	F₂O	Difluorine monoxide	f2o
601	SF₂^-	sulfur difluoride anion	sf2-
602	SF₂⁺	sulfur difluoride cation	sf2+
603	Cl₂O	Dichlorine monoxide	cl2o
604	SCl₂	Sulfur dichloride	scl2
605	BrOCl	Bromine hypochlorite	brocl
606	BrOBr	Bromine oxide	brobr
607	F₃^-	trifluoride anion	f3-
608	Cl₃^-	trichloride anion	cl3-
609	HCCF⁺	fluoroacetylene cation	hccf+
610	HCCCl	Chloroacetylene	hcccl
611	HFCO	formyl fluoride	hfco
612	HFCO⁺	formyl fluoride cation	hfco+
613	COHCl	Formyl chloride	cohcl
614	COHBr	Formyl bromide	cohbr
615	BHF₂	Difluoroborane	bhf2
616	BHCl₂	Borane, dichloro-	bhcl2
617	HOClO	Chlorous acid	hoclo
618	CH₂FCl	fluorochloromethane	ch2fcl
619	CH₂CHF⁺	fluoroethene cation	ch2chf+
620	C₂H₃Cl	Ethene, chloro-	ch2chcl
621	C₂H₃Br	vinyl bromide	c2h3br
622	CH₃OCl	methyl hypochlorite	ch3ocl
623	C₂H₅F	fluoroethane	c2h5f
624	CH₃CH₂Cl	Ethyl chloride	c2h5cl
625	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
626	KrF₂	Krypton difluoride	krf2
627	B₄H₁₀	Tetraborane(10)	b4h10
628	C₄⁺	Carbon tetramer cation	c4+
629	C₄H₂	Diacetylene	c4h2
630	C₂H₃CCH	1-Buten-3-yne	c2h3cch
631	C₄H₄	cyclobutadiene	cbd
632	H₂CCCCH₂	Butatriene	h2cccch2
633	C₄H₆	Cyclobutene	c822355
634	C₄H₆	Methylenecyclopropane	c6142730
635	CH₂CCHCH₃	1,2-Butadiene	butad12
636	CH₂CHCHCH₂	1,3-Butadiene	c106990
637	CH₃CCCH₃	2-Butyne	c503173
638	CHCCH₂CH₃	1-Butyne	c107006
639	CH₃CHCHCH₂	methylallyl radical	c4h7
640	C₄H₈	methylcyclopropane	mcp
641	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
642	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
643	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
644	B(CH₃)₃	trimethylborane	bme3
645	Al(CH₃)₃	trimethyl aluminum	tma
646	C(CH₃)₃	Tert-butyl radical	tbutyl
647	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
648	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
649	CH₃CH(CH₃)CH₃	Isobutane	isobutane
650	SiH(CH₃)₃	trimethylsilane	trimsi
651	Li₃N	trilithium nitride	li3n
652	C₂N₂⁺	Cyanogen cation	c2n2+
653	P₄	Phosphorus tetramer	p4
654	HCCCN	Cyanoacetylene	hcccn
655	C₃H₃N	acrylonitrile	ch2chcn
656	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
657	CH₅N₃	Guanidine	guanidine
658	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
659	CH₆N₃⁺	guanidinium	ch6n3+
660	C₃H₇N	Cyclopropylamine	cpram
661	C₃H₇N	Azetidine	azet
662	C₂H₈N₂	Ethylenediamine	ethdiam
663	CH₃NHNHCH₃	dimethyl hydrazine	dmh
664	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
665	N(CH₃)₃	Trimethylamine	trimeam
666	P(CH₃)₃	trimethylphosphine	tmp
667	As(CH₃)₃	trimethyl arsine	tmas
668	Li₂O₂	dilithium dioxide	li2o2
669	Na₂O₂	disodium dioxide	na2o2
670	B₂O₂	Diboron dioxide	b2o2
671	CO₃	Carbon trioxide	co3
672	CO₃^--	carbonate	co3--
673	NO₃	Nitrogen trioxide	no3
674	NO₃⁺	nitrogen trioxide cation	no3+
675	SO₃^-	Sulfur trioxide anion	so3-
676	SO₃⁺	Sulfur trioxide cation	so3+
677	SeO₃	selenium trioxide	seo3
678	HCO₃^-	bicarbonate anion	hco3-
679	HSO₃	Hydroxysulfonyl radical	hso3
680	C₂H₂CO	cyclopropenone	c2h2co
681	HCCCHO	2-propynal	hcccho
682	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
683	H₂CO₃	Carbonic acid	h2co3
684	H₂CS₃	thiocarbonic acid	h2cs3
685	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
686	H₂SO₃	Sulfurous acid	h2so3
687	CH₃COO^-	acetate anion	ch3coo-
688	CH₃ONO	Methyl nitrite	ch3ono
689	NH₂COOH	Carbamic acid	nh2cooh
690	H₃BO₃	Boric acid	h3bo3
691	H₃CO₃⁺	carbonic acid, protonated	h3co3+
692	C₃H₄O	2-Propyn-1-ol	c107197
693	C₃H₄O	allenol	c9000071
694	C₃H₄O	Cyclopropanone	cpone
695	C₃H₄O	Methylketene	c6004440
696	NH₂CONH₂⁺	Urea cation	urea+
697	NH₂CSNH₂	Thiourea	thiourea
698	C₂H₄O₂	1,3-dioxetane	c2h4o2
699	CH₃COOH	Acetic acid	ch3cooh
700	CH₃OCHO	methyl formate	ch3ocho
701	CHOCH₂OH	hydroxy acetaldehyde	haa
702	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
703	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
704	HCOOHH₂O	Formic acid water dimer	hcoohh2o
705	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
706	CH₃COCH₂	Acetonyl radical	ch3coch2
707	CH₃CONH₂	Acetamide	acetamide
708	C₂H₅OO	ethylperoxy radical	c2h5oo
709	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
710	C₃H₆O	2-Propen-1-ol	c107186
711	C₃H₆O	Oxetane	oxetane
712	C₃H₆O	Propylene oxide	prox
713	CH₃COCH₃^-	acetone anion	ch3coch3-
714	C₃H₆S	Thietane	thietane
715	C₃H₆S	Thiirane, methyl-	methiirane
716	CH₃CSCH₃	Thioacetone	ch3csch3
717	C₂H₆O₂	1,2-Ethanediol	ethdiol
718	CH₃OOCH₃	dimethylperoxide	dmp
719	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
720	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
721	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
722	HOCH₂CH₂NH₂	monoethanolamine	mea
723	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
724	CH₃OC₂H₅	Ethane, methoxy-	etome
725	C₃H₇SH	1-Propanethiol	prsh
726	CH₃CHSHCH₃	2-Propanethiol	isoprsh
727	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
728	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
729	Na₂F₂	Sodium Fluoride Dimer	na2f2
730	Na₂Cl₂	Disodium dichloride	na2cl2
731	C₂F₂	difluoroacetylene	c2f2
732	C₂Cl₂	dichloroacetylene	c2cl2
733	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
734	ClNO₂	Nitryl chloride	clno2
735	BrONO	Bromine nitrite	brono
736	N₂F₂	(Z)-Difluorodiazene	n2f2_z
737	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
738	COFCl	Carbonic chloride fluoride	cofcl
739	CCl₂O	Phosgene	cl2co
740	Cl₂CS	Thiophosgene	cl2cs
741	COBr₂	Carbonic dibromide	cobr2
742	BF₃	Borane, trifluoro-	bf3
743	BF₃^-	Borane, trifluoro- anion	bf3-
744	AlF₃	Aluminum trifluoride	alf3
745	AlF₂Cl	Aluminum chloride difluoride	alclf2
746	ScF₃	Scandium trifluoride	ScF3
747	AlFCl₂	Aluminum dichloride fluoride	alcl2f
748	AlCl₃	Aluminum trichloride	alcl3
749	BBr₃	Boron tribromide	bbr3
750	AlBr₃	Aluminum Bromide	albr3
751	ClO₃	Chlorine trioxide	clo3
752	ClO₃^-	chlorate anion	clo3-
753	BrO₃^-	Bromate anion	bro3-
754	CF₃	Trifluoromethyl radical	cf3
755	CF₃^-	Trifluoromethyl anion	cf3-
756	CF₃⁺	Trifluoromethyl cation	cf3+
757	CCl₃	Trichloromethyl radical	ccl3
758	CCl₃^-	Trichloromethyl anion	ccl3-
759	CCl₃⁺	Trichloromethyl cation	ccl3+
760	SiCl₃	trichlorosilyl radical	sicl3
761	SiCl₃⁺	trichlorosilyl cation	sicl3+
762	FOOF	Perfluoroperoxide	foof
763	F₂SO	Thionyl Fluoride	f2so
764	FSSF	Difluorodisulfane	fssf
765	S₂F₂	Thio-thionyl fluoride	s2f2
766	SOCl₂	thionyl chloride	socl2
767	SeOCl₂	selenium oxychloride	seocl2
768	NF₃^-	Nitrogen trifluoride anion	nf3-
769	NF₃⁺	Nitrogen trifluoride cation	nf3+
770	PF₃	Phosphorus trifluoride	pf3
771	AsF₃	Arsenic trifluoride	asf3
772	PCl₃	Phosphorus trichloride	pcl3
773	PBr₃	Phosphorus tribromide	pbr3
774	AsBr₃	Arsenic tribromide	asbr3
775	ClSSCl	Disulfur dichloride	s2cl2
776	SF₃	Sulfur trifluoride	sf3
777	BrF₃	Bromine trifluoride	brf3
778	CHF₂Cl	difluorochloromethane	chf2cl
779	CHFCl₂	fluorodichloromethane	chfcl2
780	CDCl₃	trichloromethane-d	cdcl3
781	SiHCl₃	Trichlorosilane	sihcl3
782	CHCl₂I	dichloroiodomethane	chcl2i
783	CHClBr₂	Methane, dibromochloro-	chclbr2
784	CHBr₃	bromoform	chbr3
785	CHI₃	Iodoform	chi3
786	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
787	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
788	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
789	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
790	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
791	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
792	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
793	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
794	CH₃COF	Acetyl fluoride	ch3cof
795	CH₂ClCHO	chloroacetaldehyde	ch2clcho
796	CH₃COCl	Acetyl Chloride	ch3cocl
797	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
798	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
799	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
800	CH₂CFCH₃	2-fluoropropene	2fpro
801	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
802	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
803	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
804	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
805	CH₃CH₂CH₂Br	n-propyl bromide	prbr
806	CH₃CHBrCH₃	i-propyl bromide	iprbr
807	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
808	C₅H₅	cyclopentadienyl radical	c5h5
809	C₅H₅^-	cylopentadienyl anion	c5h5-
810	C₅H₆	1,3-Cyclopentadiene	c542927
811	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
812	C₅H₆	3-Penten-1-yne, (E)-	c2004695
813	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
814	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
815	C₅H₆	Cyclopropylacetylene	c6746947
816	C₅H₇	1,3-pentadienyl radical	pdyl
817	C₅H₇	cyclopentenyl radical	cpyl
818	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
819	C₅H₈	1,2-Pentadiene	c591957
820	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
821	C₅H₈	1,3-Pentadiene, (E)-	c2004708
822	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
823	C₅H₈	1,4-Pentadiene	c591935
824	C₅H₈	1-pentyne	a1pentyne
825	C₅H₈	2,3-Pentadiene	c591968
826	C₅H₈	Cyclobutane, methylene-	c1120565
827	C₅H₈	Cyclopentene	c142290
828	C₅H₈	Ethenylcyclopropane	c693867
829	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
830	C₅H₁₀	1-Butene, 2-methyl-	c563462
831	C₅H₁₀	2-Butene, 2-methyl-	c513359
832	C₅H₁₀	2-Pentene, (E)-	c646048
833	C₅H₁₀	2-Pentene, (Z)-	c627203
834	C₅H₁₀	Cyclopentane	c287923
835	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
836	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
837	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
838	C₅H₁₂	Butane, 2-methyl-	buta2
839	C₅H₁₂	Pentane	pentane
840	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
841	Si(CH₃)₄	tetramethylsilane	tms
842	N₂O₃	Dinitrogen trioxide	n2o3
843	C₃H₂N₂	Malononitrile	c3h2n2
844	CH₂N₄	1H-Tetrazole	1htz
845	C₃H₃N₂	imidazolyl radical	im
846	C₃H₃N₂^-	imidizolyl anion	im-
847	C₂H₃N₃	1H-1,2,4-Triazole	c288880
848	C₄H₄N	pyrrolide radical	c4h4n
849	C₄H₄N^-	pyrrolide anion	c4h4n-
850	C₃H₄N₂	1H-Pyrazole	1hpyraz
851	C₄H₅N	(E)-2-Butenenitrile	c627269
852	C₄H₅N	(Z)-2-Butenenitrile	c1190767
853	C₄H₅N	2H-pyrrole	pyrrole2
854	C₄H₅N	3H-pyrrole	pyrrole3
855	C₄H₅N	Cyclopropanecarbonitrile	c5500210
856	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
857	C₃H₆N₂	3-Aminopropionitrile	c151188
858	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
859	CH₃CH₂CH₂CN	Butanenitrile	c109740
860	C₅H₈	Bicyclo[2.1.0]pentane	c185944
861	C₅H₈	Spiropentane	c157404
862	C₄H₉N	Cyclobutylamine	cbam
863	C₄H₉N	Pyrrolidine	pyrrolidine
864	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
865	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
866	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
867	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
868	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
869	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
870	C₃O₂⁺	Carbon suboxide cation	c3o2+
871	CaCO₃	Calcium Carbonate	caco3
872	ONONO	Nitrosyl nitrite	onono
873	PO₄^---	phosphate	po4---
874	SO₄^--	sulfate	so4--
875	HOONO₂	peroxy nitric acid	hoono2
876	HSO₄^-	bisulfate anion	hso4-
877	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
878	C₃H₂O₂	Propiolic acid	c3h2o2
879	CHOCOOH	oxo acetic acid	oaa
880	H₂SO₄	Sulfuric acid	h2so4
881	H₂SeO₄	Selenic acid	h2seo4
882	C₃H₃NO	Oxazole	oxazole
883	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
884	CH₃NO₃	Methyl nitrate	ch3no3
885	H₃PO₄	Phosphoric Acid	h3po4
886	C₄H₄O⁺	Furan cation	furan+
887	C₄H₄S	Thiophene	furans
888	C₃H₄O₂	β–Propiolactone	beta
889	C₃H₄O₂	2-Propenoic acid	propenoic2
890	C₃H₄O₂	Methyl glyoxal	megly
891	C₃H₄O₂	propanedial	propanedial
892	C₃H₄O₂	propenalol	propenalol
893	HOCHCCHOH	allenediol	aldiol
894	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
895	C₂H₄O₃	trioxolane124	triox
896	HOCH₂COOH	Hydroxyacetic acid	hac
897	CH₂CHCONH₂	Acrylamide	c79061
898	CH₅N₃S	Hydrazinecarbothioamide	c79196
899	H₂NCH₂COOH	Glycine	glycine
900	C₄H₆O	cis-2-butenal	butenal2c
901	C₄H₆O	Cyclobutanone	cbutone
902	C₄H₆O	Furan, 2,3-dihydro-	furan23h
903	C₄H₆O	Furan, 2,5-dihydro-	furan25h
904	CH₂CHOCHCH₂	Vinyl ether	vinylether
905	CHOCHCHCH₃	2-Butenal	butenal2
906	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
907	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
908	C₂H₆N₂O	Urea, methyl-	c598505
909	C₃H₆O₂	1,3-Dioxolane	dioxolane
910	CH₃CH₂COOH	Propanoic Acid	propanoic
911	CH₃COOCH₃	methyl acetate	aame
912	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
913	C₃H₇NO	dimethylformamide	dmf
914	C₃H₇NO	Propanamide	propanam
915	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
916	C₄H₈O	Cyclobutanol	c2919235
917	C₄H₈O	Furan, tetrahydro-	thf
918	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
919	CH₃COCH₂CH₃	2-Butanone	buta2one
920	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
921	CHOCH₂CH₂CH₃	Butanal	butanal
922	C₃H₈O₂	1,3-Propanediol	c504632
923	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
924	C₃H₈O₂	Methane, dimethoxy-	c109875
925	C₃H₈O₂	Propylene glycol	c57556
926	C₃H₈S₂	1,3-Propanedithiol	c109808
927	C₄H₁₀O	1-Butanol	butanol1
928	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
929	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
930	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
931	C₄H₁₀O	Propane, 2-methoxy-	c598538
932	C₄H₁₀O⁺	1-Butanol cation	butanol1+
933	C₂H₅SC₂H₅	Diethyl sulfide	etset
934	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
935	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
936	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
937	FNO₃	Fluorine nitrate	fno3
938	ClONO₂	Chlorine nitrate	clono2
939	BrONO₂	Bromine nitrate	brono2
940	TiCl₄	Titanium tetrachloride	ticl4
941	ClO₄^-	perchlorate anion	clo4-
942	BF₄^-	tetrafluoroboron anion	bf4-
943	ClFO₃	Perchloryl fluoride	clfo3
944	SO₂F₂	Sulfuryl fluoride	so2f2
945	SO₂Cl₂	Sulfuryl chloride	so2cl2
946	F₃NO	Nitrogen trifluoride oxide	f3no
947	F₃PO	Phosphoryl fluoride	pf3o
948	Cl₃PO	Phosphoryl chloride	pcl3o
949	CF₄	Carbon tetrafluoride	cf4
950	SiF₄	Silicon tetrafluoride	sif4
951	TiF₄	Titanium tetrafluoride	tif4
952	CFCl₃	Trichloromonofluoromethane	cfcl3
953	CCl₄⁺	Carbon tetrachloride cation	ccl4+
954	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
955	SiCl₄	Silane, tetrachloro-	sicl4
956	CF₃I	trifluoroiodomethane	cf3i
957	CBrCl₃	Methane, bromotrichloro-	cbrcl3
958	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
959	GeCl₄	Germanium Tetrachloride	gecl4
960	CCl₃I	trichloroiodomethane	ccl3i
961	CBr₃I	tribromoiododmethane	cbr3i
962	C₂HF₃	Trifluoroethylene	c2hf3
963	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
964	CHClCCl₂	Trichloroethylene	chclccl2
965	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
966	HClO₄	perchloric acid	hclo4
967	HSO₃F	Fluorosulfonic acid	hso3f
968	CF₃OH	trifluoromethanol	cf3oh
969	CHClCCHCl	1,3-dichloroallene	chclcchcl
970	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
971	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
972	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
973	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
974	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
975	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
976	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
977	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
978	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
979	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
980	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
981	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
982	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
983	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
984	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
985	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
986	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
987	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
988	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
989	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
990	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
991	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
992	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
993	C₄H₉F	1-fluorobutane	butaf1
994	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
995	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
996	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
997	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
998	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
999	C₆H₂	hexatriyne	c6h2
1000	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1001	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1002	C₆H₄	Benzyne	benzyne
1003	C₆H₅	phenyl	phenyl
1004	C₆H₅^-	phenyl anion	phenyl-
1005	C₆H₆	2,4-Hexadiyne	hexadiyne
1006	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1007	C₆H₆	Trimethylenecycopropane	tmcp
1008	C₆H₆⁺	Benzene cation	c6h6+
1009	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1010	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1011	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1012	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1013	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1014	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1015	C₆H₈	3-Methylenecyclopentene	c930267
1016	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1017	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1018	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1019	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1020	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1021	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1022	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1023	C₆H₁₀	1,5-Hexadiene	c592427
1024	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1025	C₆H₁₀	1-Hexyne	hexyne1
1026	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1027	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1028	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1029	C₆H₁₀	2-Hexyne	c764352
1030	C₆H₁₀	cyclohexene	cyclohexene
1031	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1032	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1033	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1034	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1035	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1036	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1037	C₆H₁₂	(E)-2-Hexene	e2hexene
1038	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1039	C₆H₁₂	(E)-hex-3-ene	e3hexene
1040	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1041	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1042	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1043	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1044	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1045	C₆H₁₂	3-methylenepentane	c760214
1046	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1047	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1048	C₆H₁₂	Cyclohexane	cyclohexane
1049	C₆H₁₂	Cyclopentane, methyl-	c96377
1050	C₆H₁₂	Ethylcyclobutane	c4806615
1051	C₆H₁₂	hex-1-ene	hexene1
1052	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1053	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1054	C₆H₁₄	Hexane	hexane
1055	C₆H₁₄	Pentane, 2-methyl-	penta2
1056	C₆H₁₄	Pentane, 3-methyl-	penta3
1057	C₄N₂	2-Butynedinitrile	c4n2
1058	C₄H₂N₂	Fumaronitrile	c4h2n2
1059	C₂H₂N₄	sym-tetrazine	ttz
1060	C₃H₃N₃	1,3,5-Triazine	triazine135
1061	CH₃N₅	5-Aminotetrazole	c4418615
1062	C₄H₄N₂	1,3-Diazine	diazine13
1063	C₄H₄N₂	Pyrazine	pyrazine
1064	C₄H₄N₂	Pyridazine	pyridazine
1065	C₄H₄N₂	Succinonitrile	c110612
1066	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1067	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1068	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1069	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1070	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1071	C₅H₅N	Pyridine	pyridine
1072	B₃N₃H₆	borazine	borazine
1073	C₆H₆	Fulvene	fulvene
1074	C₅H₆N⁺	Pyridinium	c5h6n
1075	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1076	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1077	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1078	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1079	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1080	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1081	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1082	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1083	C₅H₉N	Pentanenitrile	c110598
1084	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1085	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1086	C₅H₁₁N	Cyclopentanamine	cypentam
1087	C₅H₁₁N	Piperidine	piper
1088	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1089	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1090	Li₂CO₃	Lithium Carbonate	li2co3
1091	Na₂CO₃	Sodium Carbonate	na2co3
1092	C₂O₄^--	oxalate anion	c2o4
1093	C₂H₃NO₃	Oxamic acid	oxamic
1094	C₄H₄O₂	2(5H)-Furanone	furanone
1095	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1096	C₂H₄N₂O₂	Oxalamide	oxalamide
1097	C₂H₄CO₃	Ethylene carbonate	etco3
1098	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1099	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1100	C₄H₅NO	3-Methylisoxazole	isox3m
1101	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1102	C₄H₅NS	4-Methylthiazole	c693958
1103	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1104	C₅H₆O	2-methylfuran	furan2m
1105	C₅H₆O	3-Methylfuran	furan3m
1106	C₅H₆S	Thiophene, 2-methyl-	c554143
1107	C₅H₆S	Thiophene, 3-methyl-	c616444
1108	C₄H₆O₂	2,3-Butanedione	c431038
1109	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1110	C₄H₆O₂	Crotonic Acid	crot
1111	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1112	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1113	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1114	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1115	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1116	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1117	C₄H₆OS	Vinyl sulfoxide	c1115157
1118	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1119	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1120	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1121	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1122	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1123	C₄H₇NO	2-Pyrrolidinone	c616455
1124	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1125	C₄H₇NO	Methacrylamide	c79390
1126	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1127	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1128	C₃H₇ONO	Propyl nitrite	prono
1129	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1130	CH₃CH(NH₂)COOH	Alanine	alanine
1131	CH₃NHCH₂COOH	Sarcosine	sarcosine
1132	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1133	NH₂COOC₂H₅	Urethane	urethane
1134	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1135	C₅H₈O	Cyclopentanone	c120923
1136	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1137	C₅H₈O	Methyl cyclopropyl ketone	c765435
1138	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1139	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1140	C₄H₈O₂	1,3-Dioxane	dioxan13
1141	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1142	C₄H₈O₂	1,4-Dioxane	dioxan14
1143	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1144	C₄H₈OS	s-Ethyl thioacetate	c625605
1145	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1146	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1147	C₄H₉NO	Butanamide	c541355
1148	C₄H₉NO	Propanamide, 2-methyl-	c563837
1149	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1150	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1151	C₅H₁₀O	2-methylbutyraldehyde	2meba
1152	C₅H₁₀O	2-Pentanone	mpk
1153	C₅H₁₀O	Cyclopentanol	c96413
1154	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1155	C₅H₁₀O	Pentanal	pal
1156	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1157	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1158	C₅H₁₀S	Cyclopentanethiol	c1679078
1159	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1160	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1161	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1162	C₄H₁₀O₂	1,3-Butanediol	budiol13
1163	C₄H₁₀O₂	1,4-Butanediol	budiol14
1164	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1165	C₄H₁₀OS	Diethyl sulfoxide	c70291
1166	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1167	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1168	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1169	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1170	C₅H₁₂O	1-Pentanol	pentanol1
1171	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1172	C₅H₁₂O	2-Pentanol	peol2
1173	C₅H₁₂O	3-Pentanol	pentan3ol
1174	C₅H₁₂O	Butane, 1-methoxy-	meobu
1175	C₅H₁₂O	Propane, 1-ethoxy-	proet
1176	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1177	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1178	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1179	C₅H₁₂S	1-Pentanethiol	c110667
1180	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1181	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1182	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1183	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1184	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1185	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1186	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1187	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1188	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1189	B₂F₄	Diboron tetrafluoride	b2f4
1190	B₂Cl₄	Diboron tetrachloride	b2cl4
1191	C₂F₄	Tetrafluoroethylene	c2f4
1192	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1193	C₂FCl₃	fluorotrichloroethene	c2fcl3
1194	C₂Cl₄	Tetrachloroethylene	c2cl4
1195	CF₃OF	Trifluoromethylhypofluorite	cf3of
1196	AsF₅	Arsenic pentafluoride	asf5
1197	PCl₅	Phosphorus pentachloride	pcl5
1198	SF₅	Sulfur pentafluoride	sf5
1199	SbCl₅	Antimony pentachloride	sbcl5
1200	BrF₅	bromine pentafluoride	brf5
1201	ClF₅	chlorinepentafluoride	clf5
1202	CF₃CHO	trifluoroacetaldehyde	cf3cho
1203	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1204	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1205	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1206	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1207	CF₃COOH	trifluoroacetic acid	cf3cooh
1208	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1209	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1210	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1211	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1212	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1213	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1214	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1215	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1216	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1217	C₆H₅CH₂	benzyl radical	benzyl
1218	C₆H₅CH₃	toluene	toluene
1219	C₇H₈	cycloheptatriene	cht
1220	C₇H₈	Norbornadiene	norbor
1221	C₇H₈	Quadricyclane	qucy
1222	C₇H₁₂	Norbornane	nor
1223	C₇H₁₄	cycloheptane	c7h14
1224	C₇H₁₆	2-methylhexane	2mhex
1225	C₇H₁₆	3-methylhexane	hex3m
1226	C₇H₁₆	heptane	heptane
1227	C₆H₇N	2-Methylpyridine	mp
1228	C₆H₅NH₂	aniline	aniline
1229	C₆H₁₃N	2-Methylpiperidine	pip2m
1230	C₆H₁₃N	cyclohexanamine	cham
1231	C₆H₁₅N	triethylamine	tea
1232	N₂O₅	Dinitrogen pentoxide	n2o5
1233	C₄H₂O₃	Maleic Anhydride	malan
1234	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1235	C₆H₅O	phenoxy radical	phenoxy
1236	C₅H₅NO	2(1H)-Pyridinone	c72762006
1237	C₅H₅NO	2(3H)-Pyridinone	c9000048
1238	C₅H₅NO	2(5H)-Pyridinone	c9000037
1239	C₅H₅NO	2-Pyridinol	c109104
1240	C₅H₅NO	3(2H)-Pyridinone	c9000004
1241	C₅H₅NO	3(4H)-Pyridinone	c9000026
1242	C₅H₅NO	3(6H)-Pyridinone	c9000015
1243	C₅H₅NO	3-Pyridinol	c109002
1244	C₅H₅NO	4(1H)-Pryidinone	c9000060
1245	C₅H₅NO	4(3H)-Pryidinone	c9000059
1246	C₅H₅NO	4-Pyridinol	c626642
1247	C₆H₅OH	phenol	phenol
1248	C₆H₆O	2,4-Cyclohexadienone	c24599573
1249	C₆H₆O	2,5-Cyclohexadienone	c5664335
1250	C₆H₅SH	Benzenethiol	phsh
1251	HO₂CCHNH₂CH₂OH	Serine	serine
1252	C₅H₈O₂	Acetylacetone	acac
1253	C₄H₈O₂S	Sulfolane	sulfolane
1254	CH(C₂H₃)₃	trivinyl methane	tvm
1255	C₆H₁₀O	cyclohexanone	chexo
1256	C₆H₁₂O	hexanal	c6h12o
1257	C₃H₇OC₃H₇	di-n-propyl ether	propr
1258	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1259	PF₆^-	Hexafluorophosphate ion	pf6-
1260	SeF₆	Selenium hexafluoride	sef6
1261	SF₅Cl	sulfur chloropentafluoride	sf5cl
1262	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1263	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1264	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1265	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1266	C₆H₅F	Fluorobenzene	bzf
1267	C₆H₅Cl	chlorobenzene	bzcl
1268	C₆H₅Br	bromobenzene	bzbr
1269	C₈H₆	Calicene	calicene
1270	C₆H₅CCH	phenylacetylene	phac
1271	C₈H₆	benzocyclobutadiene	bcbd
1272	C₈H₆	Pentalene	pentalene
1273	C₆H₅CHCH₂	Styrene	styrene
1274	C₈H₈	cyclooctatetraene	cot
1275	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1276	CH₃C₆H₄CH₃	meta-xylene	mxylene
1277	CH₃C₆H₄CH₃	paraxylene	pxylene
1278	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1279	C₈H₁₆	cyclooctane	cyclooct
1280	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1281	C₈H₁₈	Octane	c8h18
1282	C₆H₅CN	phenyl cyanide	phcn
1283	C₆H₁₂N₂	Triethylenediamine	ted
1284	C₄O₄^--	squarate dianion	c4o4--
1285	S₈	Octasulfur	s8
1286	C₆H₄O₂	parabenzoquinone	pbq
1287	C₄H₄N₂O₂	Uracil	uracil
1288	C₆H₅OCH₃	Anisole	anisole
1289	C₅H₉NO₂	Proline	proline
1290	C₆H₁₂O₂	Methyl pivalate	c598981
1291	C₆H₁₂O₂	Hexanoic acid	hexa
1292	C₄F₄	tetrafluorcyclobutadiene	c4f4
1293	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1294	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1295	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1296	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1297	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1298	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1299	C₂F₆	hexafluoroethane	c2f6
1300	IF₇	Iodine heptafluoride	if7
1301	C₆H₄F₂	metadifluorobenzene	mdfb
1302	C₆H₄F₂	orthodifluorobenzene	odfb
1303	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1304	C₉H₈	Indene	indene
1305	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1306	C₉H₁₂	n-propyl benzene	prbz
1307	C(CN)₄	tetracyanomethane	c5n4
1308	C₅H₄N₄	purine	purine
1309	C₈H₇N	Indole	indole
1310	C₃H₃N₃O₃	cyanuric acid	cyanuric
1311	C₆H₅NO₂	Nitrobenzene	c6h5no2
1312	C₆H₅COOH	benzoic acid	benzo
1313	CH₃COC₆H₅	acetophenone	acph
1314	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1315	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1316	C₁₀H₈	Azulene	azu
1317	C₁₀H₁₆	adamantane	adamantane
1318	C₆N₄	Tetracyanoethylene	tcne
1319	C₆N₄^-	tetracyanoethylene anion	tcne-
1320	C₁₀H₂₂	Decane	decane
1321	C₄F₆	perfluorobutadiene	c4f6
1322	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1323	C₃F₈	perfluoropropane	c3f8
1324	Fe(CO)₅	Iron pentacarbonyl	ipc
1325	Fe(C₅H₅)₂	ferrocene	fecp2
1326	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1327	C₁₂H₈	Acenaphthylene	acenaph
1328	C₁₂H₁₀	biphenyl	biphenyl
1329	C₁₂H₁₀	Heptalene	heptalene
1330	C₆H₁₂O₆	Inositol	inositol
1331	C₆F₆	hexafluorobenzene	c6f6
1332	C₁₄H₁₀	Anthracene	anth
1333	C₁₄H₁₀	Phenanthrene	phenanthrene
1334	C₁₂H₁₀N₂	azobenzene	azobenzene
1335	C₁₆H₁₀	Pyrene	pyrene
1336	C₁₈H₁₂	Tetracene	tetracene
1337	C₂₄H₁₂	Coronene	coronene
1338	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