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

List of which calculations are completed at wB97X-D /cc-pVQZ

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	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al	Aluminum atom	²P	K_h
17	Al^-	Aluminum atom anion	³P	K_h
18	Al⁺	Aluminum atom cation	¹S	K_h
19	Ga	Gallium atom	²P
20	Ga^-	Gallium atom anion	³P	O_h
21	Ga⁺	Gallium atom cation	¹S
22	BH	Boron monohydride	¹Σ	C_∞v
23	BH	Boron monohydride	³Π	C_∞v
24	GaH	Gallium monohydride	¹Σ	C_∞v
25	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
26	BH₃⁺	boron trihydride cation	²B₂	C_2v
27	BH₃⁺	boron trihydride cation		C_2v
28	AlH₃	aluminum trihydride	¹A₁^'	D_3h
29	AlH₃^-	aluminum trihydride anion		C_3v
30	BH₄	borohydride	²B₂	C_2v
31	BH₄^-	borohydride anion	¹A₁	T_d
32	C	Carbon atom	³P₀	K_h
33	Si^-	Silicon atom anion	⁴S	K_h
34	Ge	Germanium atom	³P	K_h
35	Ge^-	Germanium anion	⁴S	K_h
36	Ge⁺	Germanium cation	²P	K_h
37	CH	Methylidyne	²Π_1/2	C_∞v
38	SiH	Silylidyne	²Π	C_∞v
39	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
40	GeH	germylidene	²Π	C_∞v
41	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
42	CH₂^-	methylene anion	²B₁	C_2v
43	GeH₂	germylene	¹A₁	C_2v
44	CH₃	Methyl radical	²A₁	D_3h
45	SiH₃	Silyl radical	²A₁	C_3v
46	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
47	GeH₃	Germyl radical	²A₁	C_3v
48	GeH₃⁺	germyl cation	¹A₁^'	D_3h
49	CH₄	Methane	¹A₁	T_d
50	CH₄^-	Methane anion	²A₁	T_d
51	CH₄^-	Methane anion	²A₁	C_3v
52	SiH₂D₂	silane-d2
53	SiH₄	Silane	¹A₁	T_d
54	GeH₄	Germane	¹A₁	T_d
55	SiH₅⁺	Silane, protonated
56	N	Nitrogen atom	⁴S	K_h
57	P	Phosphorus atom	⁴S	K_h
58	V⁺	Vanadium atom cation	⁵D	K_h
59	As	Arsenic atomic	⁴S	K_h
60	As^-	Arsenic anion	³P	K_h
61	As⁺	Arsenic cation	³P	K_h
62	PH	phosphorus monohydride	³Σ^-	C_∞v
63	AsH	Arsenic monohydride	³Σ	C_∞v
64	NH₂	Amino radical	²B₁	C_2v
65	NH₂⁺	Amino cation	³B₁	C_2v
66	NH₂⁺	Amino cation	¹A₁	C_2v
67	NH₃	Ammonia	¹A₁	C_3v
68	NH₃^-	Ammonia anion	²A₁	C_3v
69	PH₃	Phosphine	¹A₁	C_3v
70	PH₃⁺	Phosphine cation	²A₁	C_3v
71	AsH₃	Arsine	¹A₁	C_3v
72	AsH₃⁺	Arsine cation	²A₁	C_3v
73	AsH₄⁺	Arsonium
74	NH₄	Ammonium radical
75	NH₄⁺	ammonium cation	¹A₁	T_d
76	PH₄	Phosphoranyl radical
77	PH₄⁺	phosphonium cation
78	O	Oxygen atom	³S	K_h
79	S	Sulfur atom	³P	K_h
80	S	Sulfur atom
81	S^-	Sulfur atom anion	²P	K_h
82	S⁺	Sulfur atom cation	⁴S	K_h
83	Se	Selenium atom	³P	K_h
84	Se^-	Selenium atom anion	²P	K_h
85	Se⁺	Selenium atom cation	⁴S	K_h
86	OH	Hydroxyl radical	²Π	C_∞v
87	OH^-	hydroxide anion	¹Σ	C_∞v
88	OH⁺	hydoxyl cation	³Σ	C_∞v
89	HS^-	mercapto anion	¹Σ	C_∞v
90	HS⁺	sulfur monohydride cation	³Σ	C_∞v
91	CrH	Chromium hydride	⁶Σ	C_∞v
92	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
93	HSe	Selenium monohydride	²Π	C_∞v
94	HSe^-	selenium monohydride anion	¹Σ	C_∞v
95	HSe⁺	selenium monohydride cation	³Σ	C_∞v
96	H₂O	Water	¹A₁	C_2v
97	H₂O^-	water anion	²A₁	C_2v
98	H₂O^-	water anion	²A^'	C_s
99	H₂O⁺	water cation	²B₁	C_2v
100	HDO	Water-d1	¹A₁	C_2v
101	H₂S	Hydrogen sulfide	¹A₁	C_2v
102	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
103	H₂Se	Hydrogen selenide	¹A₁	C_2v
104	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
105	H₃O⁺	hydronium cation	¹A₁	C_3v
106	H₃S⁺	Sulfonium cation	¹A₁	C_3v
107	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
108	F	Fluorine atom	²P	K_h
109	F^-	Fluorine atom anion	¹S	K_h
110	F⁺	Fluorine atom cation	³S	K_h
111	F⁺	Fluorine atom cation	¹D	K_h
112	Cl	Chlorine atom	²P	K_h
113	Cl^-	Chlorine atom anion	¹S	K_h
114	Cl⁺	Chlorine atom cation	³P	K_h
115	Cl⁺	Chlorine atom cation	¹D	K_h
116	Br	Bromine atom	²P	K_h
117	Br^-	Bromine atom anion	¹S	K_h
118	Br⁺	Bromine atom cation	³P	K_h
119	HF	Hydrogen fluoride	¹Σ	C_∞v
120	HF^-	hydrogen fluoride anion	²Σ	C_∞v
121	HF⁺	hydrogen fluoride cation	²Π	C_∞v
122	HCl	Hydrogen chloride	¹Σ	C_∞v
123	HCl^-	hydrogen chloride anion	²Σ	C_∞v
124	HCl⁺	hydrogen chloride cation	²Π	C_∞v
125	HBr	hydrogen bromide	¹Σ	C_∞v
126	HBr^-	hydrogen bromide anion	²Σ	C_∞v
127	HBr⁺	hydrogen bromide cation	²Π	C_∞v
128	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
129	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
130	Ne	Neon atom
131	Kr	Krypton atom	¹S	K_h
132	Kr⁺	Krypton cation	²P	K_h
133	HeLi⁺	Helium Lithium cation
134	ArH⁺	Argon hydride cation	¹Σ	C_∞v
135	KrH⁺	Protonated Krypton	¹Σ	C_∞v
136	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
137	NaLi	lithium sodium	¹Σ	C_∞v
138	Na₂	Sodium diatomic	¹Σ_g	D_∞h
139	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
140	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
141	BeMg	Beryllium Magnesium	¹Σ	C_∞v
142	LiAl	Lithium Aluminum
143	NaAl	Sodium aluminum	¹Σ	C_∞v
144	BAl	Boron Aluminum	³Σ	C_∞v
145	BGa	Boron Gallium	³Σ	C_∞v
146	AlGa	Aluminum Gallium	³Σ	C_∞v
147	AlGa	Aluminum Gallium	¹Σ	C_∞v
148	HBBH	Diborane(2)	³Σ_G	D_∞h
149	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
150	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
151	B₂H₆	Diborane	¹A_g	D_2h
152	B₂H₆⁺	Diborane cation
153	CaC	Calcium monocarbide
154	BSi	Boron silicide	⁴Σ	C_∞v
155	BSi	Boron silicide	²Σ	C_∞v
156	GeC	Germanium monocarbide	¹Σ	C_∞v
157	SiGe	Silicon Germanium
158	C₂H	Ethynyl radical	²Σ	C_∞v
159	C₂H^-	Ethynyl anion	¹Σ	C_∞v
160	C₂H₂	Acetylene	¹Σ_g	D_∞h
161	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
162	C₂H₂⁺	acetylene cation
163	H₂CC^-	vinylidene anion
164	HCCH^-	acetylene anion
165	HCCH^-	acetylene anion
166	Si₂H₂	disilyne
167	Si₂H₂	disilyne
168	Si₂H₂	disilyne
169	Si₂H₂	disilyne
170	CH₃Li	methyl lithium	¹A₁	C_3v
171	CH₂BH	methyleneborane	¹A₁	C_2v
172	C₂H₃	vinyl	²A^'	C_s
173	C₂H₃^-	vinyl anion	¹A^'	C_s
174	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
175	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
176	C₂H₄	Ethylene	¹A_g	D_2h
177	C₂H₄⁺	Ethylene cation	²B₃	D₂
178	Si₂H₄	Disilene
179	Si₂H₄	Disilene
180	Si₂H₄	Disilene
181	CH₃BH₂	methylborane	¹A^'	C_s
182	C₂H₅	Ethyl radical	²A^'	C_s
183	C₂H₆	Ethane	¹A_1g	D_3d
184	Si₂H₆	disilane	¹E_u	D_3d
185	LiN	Lithium Nitride	³Σ	C_∞v
186	LiP	Lithium monophosphide
187	LiP	Lithium monophosphide
188	MgN	Magnesium Nitride
189	MgN	Magnesium Nitride
190	BP	Boron monophosphide	³Π	C_∞v
191	BP	Boron monophosphide	¹Σ	C_∞v
192	GaP	Gallium monophosphide	³Σ	C_∞v
193	GaP	Gallium monophosphide	¹Σ	C_∞v
194	GaAs	Gallium arsenide	³Π
195	GaAs	Gallium arsenide	¹Σ
196	CN	Cyano radical	²Σ	C_∞v
197	SiP	Silicon monophosphide	²Π	C_∞v
198	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
199	N₂	Nitrogen diatomic
200	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
201	PN	Phosphorus mononitride	¹Σ	C_∞v
202	HCN	Hydrogen cyanide	¹Σ	C_∞v
203	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
204	HNC⁺	hydrogen isocyanide cation
205	HCP⁺	Phosphaethyne cation
206	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
207	LiNH₂	lithium amide
208	HBNH	Boranimine	¹Σ	C_∞v
209	H₂NN	Isodiazene
210	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
211	CH₂NH	Methanimine	¹A^'	C_s
212	CH₂NH⁺	Methanimine cation
213	CHNH₂	aminomethylene
214	CHNH₂⁺	Aminocarbene cation
215	BH₂NH₂	Boranamine
216	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
217	N₂H₄	Hydrazine	¹A	C₂
218	CH₃NH₂	methyl amine	¹A^'	C_s
219	SiH₃NH₂	Silane, amino
220	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
221	BH₃PH₃	borane phosphine
222	BH₃NH₃	borane ammonia	¹A₁	C_3v
223	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
224	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
225	N₂H₇⁺	ammonia ammonium dimer
226	LiSe	Lithium monoselenide
227	CaO	Calcium monoxide	¹Σ	C_∞v
228	BO	boron monoxide	²Σ	C_∞v
229	GaO	Gallium monoxide	²Σ	C_∞v
230	GaS	Gallium monosulfide
231	CO	Carbon monoxide	¹Σ	C_∞v
232	CO^-	carbon monoxide anion	²Π	C_∞v
233	CO⁺	carbon monoxide cation	²Σ	C_∞v
234	SiO	Silicon monoxide	¹Σ	C_∞v
235	SiS	silicon monosulfide	¹Σ	C_∞v
236	CSe	Carbon monoselenide	¹Σ	C_∞v
237	GeO	Germanium monoxide	¹Σ	C_∞v
238	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
239	GeS	Germanium monosulfide	¹Σ	C_∞v
240	SiSe	Silicon Monoselenide
241	SiSe⁺	Silicon Monoselenide cation
242	GeSe	Germanium monoselenide
243	NO	Nitric oxide	²Π	C_∞v
244	NO^-	nitric oxide anion	³Σ	C_∞v
245	NO⁺	nitric oxide cation	¹Σ	C_∞v
246	NS	Mononitrogen monosulfide	²Π	C_∞v
247	PO	Phosphorus monoxide	²Π	C_∞v
248	PS	phosphorus sulfide	²Σ	C_∞v
249	NSe	Nitrogen monoselenide	²Π	C_∞v
250	AsS	Arsenic monosulfide	²Π	C_∞v
251	PSe	Phosphorus monoselenide	²Π	C_∞v
252	AsSe	Arsenic monoselenide	²Π	C_∞v
253	O₂	Oxygen diatomic	³Σ_g	D_∞h
254	O₂^-	oxygen diatomic anion	²Π	D_∞h
255	O₂^--	dioxygen dianion
256	SO	Sulfur monoxide	³Σ	C_∞v
257	SO	Sulfur monoxide	¹Σ	C_∞v
258	SO⁺	sulfur monoxide cation	²Π	C_∞v
259	S₂	Sulfur diatomic	³Σ_g	D_∞h
260	SeO	Selenium monoxide	³Σ	C_∞v
261	Se₂	Selenium diatomic	³Σ_g	D_∞h
262	LiOH	lithium hydroxide	¹Σ	C_∞v
263	BeOH	beryllium monohydroxide	²A^'	C_s
264	HBO	Boron hydride oxide	¹Σ	C_∞v
265	HBS	hydrogen boron sulfide	¹Σ	C_∞v
266	COH	Hydroxymethylidyne
267	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
268	HCO	Formyl radical	²A^'	C_s
269	HCO^-	formyl anion	¹A^'	C_s
270	HCO⁺	Formyl cation	¹Σ	C_∞v
271	HNO	Nitrosyl hydride	¹A^'	C_s
272	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
273	NOH	Hydroxyimidogen	³A^"	C_s
274	NOH⁺	O-protonated nitric oxide	²A^'	C_s
275	HO₂⁺	Hydroperoxy cation	³A^"	C_s
276	HSO⁺	Sulfur Monoxide, S-protonated
277	SOH	Sulfur Hydroxide
278	SOH⁺	Sulfur Monoxide, protonated
279	H₂CO	Formaldehyde	¹A₁	C_2v
280	H₂CO^-	formaldehyde anion	²A^'	C_s
281	H₂CO^-	formaldehyde anion
282	H₂CO⁺	formaldehyde cation	²B₂	C_2v
283	H₂CS	Thioformaldehyde	¹A₁	C_2v
284	H₂CS^-	thioformaldehyde anion
285	H₂CS^-	thioformaldehyde anion
286	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
287	H₂CSe	Selenoformaldehyde
288	H₂NO	nitroxide	²B₁	C_2v
289	H₂NO	nitroxide	²A^'	C_s
290	H₂O₂	Hydrogen peroxide	¹A	C₂
291	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
292	H₂OO	water oxide
293	HOSH	hydrogen thioperoxide
294	H₂S₂	Disulfane	¹A	C₂
295	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
296	H₂Se₂	hydrogen diselenide
297	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
298	CH₃O^-	methoxy anion	¹A₁	C_3v
299	CH₃O⁺	Methoxy cation	³A₁	C_3v
300	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
301	NH₂OH	hydroxylamine	¹A^'	C_s
302	NH₂OH⁺	Hydroxylamine cation
303	NH₂SH	Thiohydroxylamine
304	CH₃OH	Methyl alcohol	¹A^'	C_s
305	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
306	CH₃SH	Methanethiol	¹A^'	C_s
307	CH₃SH⁺	Methanethiol cation	²A^"	C_s
308	SiH₃OH	silanol
309	NH₂OH₂⁺	protonated hydroxylamine
310	NH₃OH⁺	N-protonated hydroxylamine
311	H₂OH₂O	water dimer	¹A^'	C_s
312	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
313	LiF	lithium fluoride	¹Σ	C_∞v
314	LiCl	lithium chloride	¹Σ	C_∞v
315	NaF⁺	sodium fluoride cation	²Σ	C_∞v
316	LiBr	Lithium Bromide	¹Σ	C_∞v
317	LiF⁺	lithium fluoride cation	²Π	C_∞v
318	ZnF	Zinc monofluoride	²Σ	C_∞v
319	CaBr	Calcium monobromide
320	BF	Boron monofluoride	¹Σ	C_∞v
321	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
322	GaF	Gallium monofluoride	¹Σ	C_∞v
323	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
324	AlBr	Aluminum monobromide
325	GaCl	Gallium monochloride	¹Σ_G	C_∞v
326	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
327	GaBr	Gallium monobromide
328	CF	Fluoromethylidyne	²Π	C_∞v
329	SiF	silicon monofluoride	²Π	C_∞v
330	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
331	SiCl	Clorosilylidyne	²Π	C_∞v
332	CBr	Carbon monobromide	²Π	C_∞v
333	GeF	Germanium monofluoride	²Π	C_∞v
334	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
335	GeCl	Germanium monochloride	²Π	C_∞v
336	GeCl⁺	Germanium monochloride cation
337	SiBr	Silicon monobromide	²Π	C_∞v
338	SiBr⁺	Silicon monobromide cation
339	NCl	nitrogen monochloride	³Σ	C_∞v
340	AsCl	Arsenic monochloride	³Σ	C_∞v
341	PBr	Phosphorus monobromide
342	FO	Oxygen monofluoride	²Π	C_∞v
343	ClO	Monochlorine monoxide	²Π	C_∞v
344	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
345	SF	Monosulfur monofluoride	²Π	C_∞v
346	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
347	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
348	BrO	Bromine monoxide	²Π	C_∞v
349	BrO⁺	Bromine monoxide cation
350	SBr	Sulfur monobromide radical
351	SBr⁺	Sulfur monobromide cation
352	SeCl	Selenium monochloride	²Π	C_∞v
353	SeBr	Selenium monobromide
354	BrCl	Bromine monochloride	¹Σ	C_∞v
355	F₂	Fluorine diatomic	¹Σ_g	D_∞h
356	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
357	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
358	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
359	ClF⁺	clorine monofluoride cation	²Π	C_∞v
360	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
361	BrF	Bromine monofluoride	¹Σ	C_∞v
362	Br₂	Bromine diatomic	¹Σ_g	D_∞h
363	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
364	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
365	HCF	Fluoromethylene	¹A^'	C_s
366	HCF	Fluoromethylene	³A^"	C_s
367	HSiF	fluorosilylene
368	HSiCl	Chlorosilylene
369	HSiBr	monobromosilylene
370	HOF	Hypofluorous acid	¹A^'	C_s
371	HOCl	hypochlorous acid	¹A^'	C_s
372	HOCl⁺	hypochlorous acid cation
373	F₂H⁺	Fluorine, protonated	¹A^'	C_s
374	ClFH⁺	Chlorine fluoride, F-protonated
375	FClH⁺	Chlorine fluoride, Cl-protonated
376	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
377	CH₂Br	bromomethyl radical
378	CH₂F	fluoromethyl radical	²A	C_s
379	CH₂F⁺	fluoromethyl cation
380	CH₂Cl⁺	chloromethyl cation
381	CH₂Cl	chloromethyl radical	²A^'	C_s
382	CH₂Cl	chloromethyl radical	²B₁	C_2v
383	NH₂Cl	chloramine	¹A^'	C_s
384	CH₃F⁺	methyl fluoride cation
385	CH₃F	Methyl fluoride	¹A₁	C_3v
386	CH₃Cl	Methyl chloride	¹A₁	C_3v
387	CH₃Cl⁺	Methyl chloride cation
388	SiH₃F	monofluorosilane	¹A₁	C_3v
389	SiH₃Cl	chlorosilane	¹A₁	C₁
390	CH₃Br	methyl bromide	¹A₁	C_3v
391	GeH₃F	monofluorogermane
392	GeH₃Cl	monochlorogermane
393	NH₃Cl⁺	protonated monochloroammonia
394	CH₃ClH⁺	methyl chloride, protonated
395	NH₄Cl	Ammonium chloride
396	LiNe⁺	Lithium Neon cation
397	Ar₂	Argon diatomic	¹S_g	D_∞h
398	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
399	C₃	carbon trimer	¹Σ_g	D_∞h
400	C₃	carbon trimer	¹A₁	C_2v
401	SiC₂	Silicon dicarbide
402	C₃H₄	cyclopropene	¹A₁	C_2v
403	CH₂CCH₂	allene	¹A₁	D_2d
404	CH₃CCH	propyne	¹A^'	C_3v
405	C₃H₆	Cyclopropane	¹A₁^'	D_3h
406	CH₂CHCH₃	Propene	¹A^'	C_s
407	C₃H₇	n-Propyl radical	²A^"	C₁
408	C₃H₇⁺	cyclopropane, protonated
409	CH₃CHCH₃	Isopropyl radical	²A	C₂
410	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
411	C₃H₈	Propane	¹A₁	C_2v
412	Si₃H₈	trisilane
413	LiCN	lithium cyanide	¹Σ	C*V LiCN
414	ZnCN	Zinc monocyanide	²Σ	C_∞v
415	ZnNC	Zinc isocyanide	²Σ	C_∞v
416	AlCN	Aluminum monocyanide
417	AlNC	Aluminum isocyanide
418	CNN	Diazocarbene
419	N₃	azide radical	²Π_g	D_∞h
420	N₃⁺	azide cation	³Σ_g	D_∞h
421	N₃⁺	azide cation	³Σ	C_∞v
422	HN₃	hydrogen azide	¹A^'	C_s
423	HN₃⁺	Hydrazoic acid cation
424	HNCNH	diiminomethane	¹A	C₂
425	HNNNH⁺	1,2-Triazadienium
426	NH₂NN⁺	hydrazoic acid, protonated
427	CH₃CN	Acetonitrile	¹A₁	C_3v
428	HCNCH₂⁺	2H-Azirine cation
429	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
430	NH₂CNH⁺	cyanamide, cn protonated
431	NH₃CN⁺	cyanamide, amine protonated
432	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
433	CH₃CH₂NH₂	Ethylamine
434	Li₂O	dilithium oxide	¹Σ_g	D_∞h
435	Na₂O	disodium monoxide	¹Σ_g	Linear
436	Na₂O	disodium monoxide	¹A₁	C_2v
437	Na₂S	Sodium sulfide
438	Na₂S	Sodium sulfide
439	LiO₂	Lithium dioxide
440	NaO₂	Sodium superoxide
441	NCO	isocyanato radical	²Π	C_∞v
442	N₂O	Nitrous oxide	¹Σ	C_∞v
443	N₂O^-	Nitrous oxide anion	²A^'	C_s
444	CO₂	Carbon dioxide	¹Σ_g	D_∞h
445	OCS	Carbonyl sulfide	¹Σ	C_∞v
446	CS₂	Carbon disulfide	¹Σ_g	D_∞h
447	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
448	OCSe	Carbonyl selenide	¹Σ	C_∞v
449	SCSe	Carbon sulfide selenide
450	NO₂	Nitrogen dioxide	²A₁	C_2v
451	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
452	NSO	sulfinyl amidogen
453	SNO	Nitrogen oxide sulfide
454	O₃	Ozone	¹A₁	C_s
455	SO₂	Sulfur dioxide	¹A₁	C_2v
456	SSO	Disulfur monoxide	¹A^'	C_s
457	S₃	Sulfur trimer	¹A₁	C_2v
458	S₃	Sulfur trimer
459	SeO₂	Selenium dioxide	¹A₁	C_2v
460	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
461	HCCO	ketenyl radical	²Π	C_∞v
462	HCCO	ketenyl radical	²A^"	C_s
463	HCNO	fulminic acid	¹Σ	C_∞v
464	HOCO	Hydrocarboxyl radical	¹A^'	cis
465	HOCO	Hydrocarboxyl radical	¹A^'	trans
466	O₃H⁺	protonated ozone	¹A^'	C_s
467	O₃H⁺	protonated ozone
468	C₂H₂O	Oxirene	¹A₁	C_2v
469	CH₂CO	Ketene	¹A₁	C_2v
470	CH₂CS	Thioketene
471	Be(OH)₂	Beryllium hydroxide
472	H₂COO	Dioxymethyl radical	²A^'	C_s
473	H₂COO⁺	dioxymethyl cation	²A^'	C_s
474	HCOOH	Formic acid	¹A^'	C_s
475	HCOOH	Formic acid
476	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
477	BH₃CO	Borane carbonyl	¹A₁	C_3v
478	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
479	CH₂COH⁺	ketene, protonated
480	CH₂NOH	formaldoxime	¹A^'	C_s
481	CH₃NO	nitrosomethane	¹A^'	C_s
482	CNOH₃	1,2-oxaziridine	¹A	C₁
483	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
484	C₂H₄O	Ethylene oxide	¹A₁	C_2v
485	C₂H₄O⁺	ethylene oxide cation
486	CH₃CHO⁺	acetaldehyde cation
487	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
488	C₂H₄S	Thiirane	¹A₁	C_2v
489	CH₂CHSH	Ethenethiol
490	NH₂CHOH⁺	Formamide, O-protonated
491	HSCH₂SH	Methanedithiol
492	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
493	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
494	CH₃CH₂OH	Ethanol	¹A^'	C_s
495	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
496	CH₃CH₂SH	ethanethiol	¹A^'	C_s
497	CH₃CH₂SH	ethanethiol	¹A	C₁
498	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
499	CH₃SCH₃⁺	dimethyl sulfide cation
500	CNF	iso cyanogen fluoride	¹Σ	C_∞v
501	BrCN	Cyanogen bromide	¹Σ	C_∞v
502	FBO	Boron monofluoride monoxide
503	BeBr₂	Beryllium bromide
504	BF₂	Boron difluoride radical	²A₁	C_2v
505	FNO	Nitrosyl fluoride	¹A^'	C_s
506	ClNO	Nitrosyl chloride	¹A^'	C_s
507	FNS	Thionitrosyl fluoride	¹A^'	C_s
508	FSN	Thiazyl fluoride	¹A^'	C_s
509	OPCl	Phosphorus oxychloride
510	CF₂	Difluoromethylene	¹A₁	D_∞h
511	CFCl	chlorofluoromethylene	¹A^'	C_s
512	SiF₂	Silicon difluoride	¹A₁	C_2v
513	GeCl₂	Germanium dichloride	¹A₁	C_2v
514	FOO⁺	Fluorine dioxide cation
515	OClO	Chlorine dioxide	²B₁	D_∞h
516	OClO^-	Chlorine dioxide anion	¹A^'	C_s
517	ClSO	Sulfur chloride oxide	²A^"	C_s
518	BrOO	Bromine dioxide
519	OBrO	Bromine dioxide radical	²B₁	C_2v
520	PF₂	Phosphorus difluoride
521	PF₂⁺	Phosphorus difluoride cation
522	FClO	chlorosyl fluoride	¹A^'	C_s
523	ClOF	Chlorine hypofluorite	¹A^'	C_s
524	SF₂	sulfur difluoride	¹A₁	C_2v
525	SeF₂	Selenium difluoride
526	SeCl₂	Selenium Dichloride
527	SBr₂	Sulfur dibromide
528	SeBr₂	Selenium dibromide
529	Br₃^-	tribromide anion
530	SFCl	Sulfur chloride fluoride
531	HCCF	Fluoroacetylene	¹Σ	C_∞v
532	CHF₂	difluoromethyl radical	²A	C_s
533	CHF₂⁺	difluoromethyl cation
534	CHFCl	Chlorofluoromethyl radical
535	CHFCl⁺	Chlorofluoromethyl cation
536	CHCl₂⁺	dichloromethyl cation
537	NHF₂	difluoramine
538	NHCl₂	dichloroamine
539	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
540	SiH₂F₂	difluorosilane
541	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
542	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
543	CH₂Br₂	dibromomethane	¹A₁	C_2v
544	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
545	CH₃MgBr	Methyl Magnesium Bromide
546	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
547	CH₂FOH	fluoromethanol
548	C₂H₅Br	Ethyl bromide	¹A^'	C_s
549	C₄	Carbon tetramer	³Σ_g	D_∞h
550	C₄	Carbon tetramer
551	C₄H₄	Tetrahedrane
552	C₄H₆	1-Methylcyclopropene	¹A	C₁
553	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
554	C₂N₂	Cyanogen	¹Σ_g	D_∞h
555	As₄	Arsenic tetramer	¹A₁	T_d
556	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
557	H₂CNCN	cyanamide, methylene
558	HNCCNH	Ethenediimine
559	C₂H₅CN	ethyl cyanide	¹A^'	C_s
560	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
561	N(SiH₃)₃	trisilylamine
562	C₃O	Tricarbon monoxide	¹Σ	C_∞v
563	ONNO	NO dimer	¹A_g	trans C2H
564	ONNO	NO dimer	¹A₁	cis C2V
565	S₂N₂	Disulfur dinitride	¹A_G	D_2h
566	NO₃^-	nitrate anion	¹A₁^'	D_3h
567	SO₃	Sulfur trioxide	¹A₁^'	D_3h
568	SO₃^--	Sulfate dianion
569	S₄	Sulfur tetramer
570	S₄	Sulfur tetramer
571	S₄	Sulfur tetramer
572	HNO₃	Nitric acid	¹A^'	C_s
573	C₃H₂O	Propadienal
574	C₃H₂O	Propadienal
575	C₂H₂O₂	Ethanedial	¹A_g	C_2h
576	C₂H₃NO	Nitrosoethylene
577	CH₃NCO	methylisocyante
578	CH₃NO₂	Methane, nitro-	¹A^'	C_s
579	H₃AlO₃	Aluminum hydroxide
580	CH₂CHCHO	Acrolein	¹A^'	C_s
581	CH₂CHCHO	Acrolein
582	NH₂CONH₂	Urea	¹A₁	C_2v
583	CH₃CH₂CHO	Propanal	¹A^'	C_s
584	CH₃COCH₃	Acetone	¹A₁	C_2v
585	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
586	C₃H₇OH	1-Propanol
587	Li₂F₂	Lithium fluoride dimer
588	CF₂O	Carbonic difluoride	¹A₁	C_2v
589	CF₂O⁺	Carbonic difluoride cation
590	BF₃⁺	boron trifluoride cation
591	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
592	BCl₃⁺	Boron Trichloride cation
593	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
594	CF₂Cl	difluorochloromethyl radical
595	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
596	CFCl₂	dichlorofluoromethyl radical
597	ClO₂F	Chloryl fluoride	¹A^'	C_s
598	SSCl₂	Thiothionyl chloride
599	NF₃	Nitrogen trifluoride	¹A₁	C_3v
600	NCl₃	nitrogen trichloride	¹A₁	C_3v
601	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
602	HClO₃	Chloric Acid	¹A^'	C_s
603	HClO₃	Chloric Acid	¹A	C₁
604	CHF₃	Methane, trifluoro-	¹A₁	C_3v
605	SiHF₃	trifluorosilane
606	CHCl₃	Chloroform	¹A₁	C_3v
607	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
608	CHFClBr	fluorochlorobromomethane	¹A	C₁
609	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
610	AsF₃H⁺	Arsenic trifluoride, protonated
611	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
612	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
613	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
614	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
615	CH₂CHCH₂F	Allyl Fluoride
616	CH₂CHCH₂F	Allyl Fluoride
617	CH₃CHCHF	trans-1-Fluoro-1-propene
618	CH₂FCH₂OH	2-fluoroethanol
619	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
620	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
621	B₅H₉	pentaborane9
622	C₅H₄	pentatetraene
623	C₅H₈	Bicyclo[1.1.1]pentane
624	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
625	B₂O₃	diboron trioxide
626	C₃H₃NO	Isoxazole	¹A^'	C_s
627	C₄H₄O	Furan	¹A₁	C₂
628	CH₂CHSCHCH₂	Divinyl sulfide
629	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
630	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
631	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
632	GeF₄	Germanium tetrafluoride	¹A₁	T_d
633	CCl₄	Carbon tetrachloride	¹A₁	T_d
634	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
635	CH₂ClCCCl	1,3-dichloropropyne
636	CHCl₂CCH	3,3-dichloropropyne
637	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
638	C₂H₂N₂O	Furazan
639	C₆H₆	Benzene	¹A_1g	D_6h
640	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
641	C₃H₂O₃	vinylene carbonate
642	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
643	C₅H₆O	2H-Pyran
644	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
645	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
646	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
647	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
648	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
649	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
650	C₅H₄O₂	furfural	¹A^'	OCCO cis
651	C₅H₄O₂	furfural	¹A^'	OCCO trans
652	C₆H₁₂O	Oxepane
653	C₈H₈	cubane	¹A_1G	O_h

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	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH	Potassium hydride	kh
28	KH⁺	Potassium hydrogen cation	kh+
29	CuH	Copper monohydride	cuh
30	Be	Beryllium atom	be
31	Be^-	Beryllium atom anion	be-
32	Be⁺	Beryllium atom cation	be+
33	Mg	Magnesium atom	mg
34	Mg^-	Magnesium atom anion	mg-
35	Mg⁺	Magnesium atom cation	mg+
36	Ca	Calcium atom	ca
37	Ca^-	Calcium atom anion	ca-
38	Ca⁺	Calcium atom cation	ca+
39	Zn	Zinc atom	zn
40	Zn^-	Zinc atom anion	zn-
41	Zn⁺	Zinc atom cation	zn+
42	BeH	beryllium monohydride	beh
43	BeH^-	berylium monohydride anion	beh-
44	BeH⁺	beryllium monohydride cation	beh+
45	MgH^-	magnesium monohydride anion	mgh-
46	MgH⁺	magnesium monohydride cation	mgh+
47	CaH	Calcium monohydride	cah
48	CaH⁺	Calcium monohydride cation	cah+
49	TiH	Titanium monohydride	tih
50	ZnH	Zinc monohydride	znh
51	BeH₂	beryllium dihydride	beh2
52	CaH₂	Calcium Hydride	cah2
53	ZnH₂	Zinc hydride	znh2
54	B	Boron atom	b
55	B^-	Boron atom anion	b-
56	B⁺	Boron atom cation	b+
57	Sc	Scandium atom	sc
58	Sc⁺	Scandium cation	sc+
59	BH^-	boron monohydride anion	bh-
60	BH⁺	boron monohydride cation	bh+
61	AlH	aluminum monohydride	alh
62	AlH^-	aluminum monohydride anion	alh-
63	AlH⁺	aluminum monohydride cation	alh+
64	ScH	Scandium monohydride	sch
65	ScH⁺	Scandium monohydride cation	sch+
66	BH₂	boron dihydride	bh2
67	BH₂^-	boron dihydride anion	bh2-
68	BH₂⁺	Boron dihydride cation	bh2+
69	AlH₂	aluminum dihydride	alh2
70	AlH₂^-	aluminum dihydride anion	alh2-
71	AlH₂⁺	aluminum dihydride cation	alh2+
72	BH₃	boron trihydride	bh3
73	BH₃^-	boron trihydride anion	bh3-
74	AlH₃⁺	aluminum trihydride 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	Sn	Tin atom	sn
86	Sn⁺	Tin cation	sn+
87	CH^-	methylidyne anion	ch-
88	CH⁺	Methylidyne cation	ch+
89	SiH^-	silicon monohydride anion	sih-
90	CH₂	Methylene	ch2
91	CH₂⁺	methylene cation	ch2+
92	SiH₂	silicon dihydride	sih2
93	SiH₂^-	silicon dihydride anion	sih2-
94	SiH₂⁺	silicon dihydride cation	sih2+
95	GeH₂^-	germylene anion	geh2-
96	CH₃^-	methyl anion	ch3-
97	CH₃⁺	methyl cation	ch3+
98	SiH₃^-	Silyl anion	sih3-
99	CD₄	methane-d4	cd4
100	CH₂D₂	methane-d2	ch2d2
101	CH₃D	methane-d	ch3d
102	CH₄⁺	Methane cation	ch4+
103	CHD₃	methane-d3	chd3
104	SiH₄⁺	Silane cation	sih4+
105	SnH₄	Stannane	snh4
106	N^-	Nitrogen atom anion	n-
107	N⁺	Nitrogen atom cation	n+
108	P^-	Phosphorus atom anion	p-
109	P⁺	Phosphorus atom cation	p+
110	V	Vanadium atom	v
111	Sb	Antimony atom	sb
112	NH	Imidogen	nh
113	NH^-	Imidogen anion	nh-
114	NH⁺	imidogen cation	nh+
115	PH^-	phosphorus monohydride anion	ph-
116	PH⁺	phosphorus monohydride cation	ph+
117	AsH⁺	Arsenic monohydride cation	ash+
118	SbH	Antimony monohydride	sbh
119	ND₂	Amidogen-d2	nd2
120	NH₂^-	amino anion	nh2-
121	PH₂	Phosphino radical	ph2
122	PH₂^-	Phosphino anion	ph2-
123	PH₂⁺	Phosphino cation	ph2+
124	AsH₂	Arsenic dihydride	ash2
125	AsH₂⁺	Arsenic dihydride cation	ash2+
126	ND₃	Ammonia-d3	nd3
127	NH₃⁺	ammonia cation	nh3+
128	SbH₃	Stibine	sbh3
129	O^-	Oxygen atom anion	o-
130	O⁺	Oxygen atom cation	o+
131	Cr	Chromium atom	cr
132	Te	Tellurium atom	te
133	Te⁺	Tellurium atom cation	te+
134	DO	Hydroxyl-d	od
135	DS	Mercapto-d	ds
136	HS	Mercapto radical	hs
137	TeH	Telluryl radical	teh
138	D₂O	Deuterium oxide	d2o
139	D₂S	Hydrogen sulfide-d2	d2s
140	H₂S^-	Hydrogen sulfide anion	h2s-
141	H₂Te	Hydrogen Telluride	h2te
142	Mn	Manganese atom	mn
143	I	Iodine atom	iodine
144	I^-	Iodine atom anion	iodine-
145	I⁺	Iodine atom cation	iodine+
146	DF	Hydrofluoric acid-d	df
147	DCl	Hydrochloric acid-d	dcl
148	HI	Hydrogen iodide	hi
149	HI⁺	Hydrogen iodide cation	hi+
150	H₂F⁺	dihydrogen fluoride cation	h2f+
151	H₂I⁺	Iodonium	h2i+
152	Ne	Neon atom	ne
153	Ne^-	Neon atom anion	ne-
154	Ne⁺	Neon atom cation	ne+
155	Ar	Argon atom	ar
156	Ar^-	Argon atom anion	ar-
157	Ar⁺	Argon atom cation	ar+
158	Fe	Iron atom	fe
159	Xe	Xenon atom	xe
160	NeH	neon hydrogen	neh
161	NeH⁺	neon hydrogen cation	neh+
162	XeH⁺	Xenon, protonated	xeh+
163	Co	Cobalt atom	cobalt
164	Ni	Nickel atom	ni
165	Li₂	Lithium diatomic	li2
166	Li₂^-	lithium diatomic anion	li2-
167	Li₂⁺	lithium diatomic cation	li2+
168	NaLi^-	lithium sodium anion	lina-
169	NaLi⁺	lithium sodium cation	lina+
170	LiK	Lithium Potassium	lik
171	NaK	Sodium Potassium	nak
172	NaK⁺	Sodium Potassium diatomic cation	nak+
173	K₂	Potassium diatomic	k2
174	Cu₂	Copper diatomic	cu2
175	LiBe	Lithium Beryllium	libe
176	LiMg	Lithium magnesium	limg
177	NaBe	Sodium Beryllium	nabe
178	NaMg	Sodium Magnesium	namg
179	Be₂	Beryllium diatomic	be2
180	Be₂^-	Beryllium diatomic anion	be2-
181	Be₂⁺	Beryllium diatomic cation	be2+
182	Mg₂	Magnesium diatomic	mg2
183	Mg₂^-	magnesium diatomic anion	mg2-
184	Mg₂⁺	magnesium diatomic cation	mg2+
185	Ca₂	Calcium diatomic	ca2
186	LiB	Lithium boride	lib
187	BeB	Beryllium monoboride	beb
188	B₂	Boron diatomic	b2
189	B₂^-	Boron diatomic anion	b2-
190	B₂⁺	Boron diatomic cation	b2+
191	Al₂	Aluminum diatomic	al2
192	Al₂^-	aluminum diatomic anion	al2-
193	Al₂⁺	aluminum diatomic cation	al2+
194	Ga₂	Gallium diatomic	ga2
195	LiBH₄	Lithium borohydride	libh4
196	Al₂H₆	dialane	al2h6
197	Ga₂H₆	digallane	ga2h6
198	LiC	Lithium Carbide	lic
199	BeC	Beryllium Carbide	bec
200	BC	boron monocarbide	bc
201	BC^-	boron monocarbide anion	bc-
202	BC⁺	boron monocarbide cation	bc+
203	AlC	Aluminum carbide	alc
204	C₂	Carbon diatomic	c2
205	C₂^-	carbon diatomic anion	c2-
206	C₂⁺	carbon diatomic cation	c2+
207	SiC	silicon monocarbide	sic
208	SiC^-	silicon monocarbide anion	sic-
209	SiC⁺	silicon monocarbide cation	sic+
210	Si₂	Silicon diatomic	si2
211	Si₂^-	silcon diatomic anion	si2-
212	Si₂⁺	silcon diatomic cation	si2+
213	Ge₂	Germanium diatomic	ge2
214	C₂H⁺	Ethynyl cation	c2h+
215	ZnCH₂	Zinc methylene	znch2
216	CCH₂	vinylidene	vinylidene
217	CuCH₃	monomethyl copper	cuch3
218	ZnCH₃	Zinc monomethyl	znch3
219	C₂H₄^-	Ethylene anion	c2h4-
220	CH₃CH	methylmethylene	ch3ch
221	CH₂SiH₂	silaethylene	ch2sih2
222	C₂H₅^-	Ethyl anion	c2h5-
223	C₂H₅⁺	Ethyl cation	c2h5+
224	C₂H₆⁺	ethane cation	c2h6+
225	CH₃SiH₃	methyl silane	ch3sih3
226	GeH₃CH₃	methyl germane	geh3ch3
227	C₂H₇⁺	Ethane, protonated	c2h7+
228	LiN⁺	Lithium Nitride cation	lin+
229	BeN	Beryllium mononitride	ben
230	BeN^-	Beryllium mononitride anion	ben-
231	BeN⁺	Beryllium mononitride cation	ben+
232	BN^-	boron nitride anion	bn-
233	AlN^-	aluminum mononitride anion	aln-
234	AlN⁺	aluminum mononitride cation	aln+
235	AlP	Aluminum monophosphide	alp
236	GaN	Gallium mononitride	gan
237	BN	boron nitride	bn
238	BN⁺	boron nitride cation	bn+
239	AlN	Aluminum nitride	aln
240	CN^-	cyanide anion	cn-
241	CN⁺	Cyano cation	cn+
242	CP	Carbon monophosphide	cp
243	CP^-	carbon monophosphide anion	cp-
244	CP⁺	carbon monophosphide cation	cp+
245	SiN	Silicon nitride	sin
246	SiN^-	silicon mononitride anion	sin-
247	SiN⁺	silicon mononitride cation	sin+
248	SiP^-	Silicon monophosphide anion	sip-
249	SiP⁺	Silicon monophosphide cation	sip+
250	TiN	Titanium mononitride	tin
251	N₂⁺	diatomic nitrogen cation	n2+
252	PN^-	phosphorus nitride anion	pn-
253	PN⁺	phosphorus nitride cation	pn+
254	P₂	Phosphorus diatomic	p2
255	P₂^-	phosphorus diatomic anion	p2-
256	P₂⁺	phosphorus diatomic cation	p2+
257	AsN	Arsenic mononitride	asn
258	AsP	Arsenic monophosphide	asp
259	SbN	Antimony nitride	sbn
260	As₂	Arsenic diatomic	as2
261	HNB	hydrogen nitrogen boron	hnb
262	HNC	hydrogen isocyanide	hnc
263	HCN^-	Hydrogen cyanide anion	hcn-
264	HCP	Phosphaethyne	hcp
265	NNH	Dinitrogen monohydride	nnh
266	HPO	Hydrogen phosphorus oxide	hpo
267	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
268	CNH₂	Aminomethylidyne radical	cnh2
269	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
270	H₂CN	Dihydrogen cyanide radical	h2cn
271	H₂CN⁺	hydrocyanonium cation	h2cn+
272	HCNH	methyleneazane	hcnh
273	HCNH⁺	N-protonated HCN	hcnh+
274	N₂H₂	(E)-diazene	n2h2
275	N₂H₂	(Z)-Diazene	n2h2z
276	CH₂PH	Phosphaethene	ch3p
277	N₂H₄⁺	hydrazine cation	n2h4+
278	P₂H₄	Diphosphine	p2h4
279	CH₃NH₂⁺	methyl amine cation	ch3nh2+
280	CH₃PH₂	Methyl phosphine	ch3ph2
281	CH₃NH₃⁺	protonated methylamine	ch3nh3+
282	NH₃NH₃	Ammonia Dimer	nh3nh3
283	LiO	lithium oxide	lio
284	LiO^-	lithium oxide anion	lio-
285	LiO⁺	lithium oxide cation	lio+
286	LiS	Lithium monosulfide	lis
287	LiS⁺	Lithium sulfide cation	lis+
288	NaO	sodium monoxide	nao
289	NaO^-	sodium oxide anion	nao-
290	NaO⁺	sodium oxide cation	nao+
291	KO	Potassium monoxide	ko
292	KO⁺	Potassium monoxide cation	ko+
293	NaS	Sodium sulfide	nas
294	CuO	Copper Monoxide	cuo
295	BeO	beryllium oxide	beo
296	BeO^-	Beryllium monoxide anion	beo-
297	BeO⁺	Beryllium monoxide cation	beo+
298	BeS	beryllium sulfide	bes
299	MgO	magnesium oxide	mgo
300	MgO^-	magnesium oxide anion	mgo-
301	MgO⁺	magnesium oxide cation	mgo+
302	MgS	magnesium sulfide	mgs
303	MgS^-	magnesium sulfide anion	mgs-
304	MgS⁺	magnesium sulfide cation	mgs+
305	CaS	Calcium sulfide	cas
306	ZnO	zinc monoxide	zno
307	ZnS	Zinc sulfide	zns
308	BeS^-	Beryllium monosulfide anion	bes-
309	BeS⁺	Beryllium monosulfide cation	bes+
310	BO^-	boron monoxide anion	bo-
311	AlO	Aluminum monoxide	alo
312	AlO^-	Aluminum monoxide anion	alo-
313	AlO⁺	aluminum monoxide cation	alo+
314	BS	boron sulfide	bs
315	BS^-	boron monosulfide anion	bs-
316	BS⁺	boron monosulfide cation	bs+
317	AlS	Aluminum sulfide	als
318	AlS^-	aluminum monosulfide anion	als-
319	AlS⁺	aluminum monosulfide cation	als+
320	ScO	Scandium monoxide	sco
321	BO⁺	boron monoxide cation	bo+
322	CS	carbon monosulfide	cs
323	CS^-	carbon monosulfide anion	cs-
324	CS⁺	carbon monosulfide cation	cs+
325	SiO^-	silicon monoxide anion	sio-
326	SiO⁺	silicon monoxide cation	sio+
327	SiS^-	silicon monosulfide anion	sis-
328	SiS⁺	silicon monosulfide cation	sis+
329	TiO	Titanium monoxide	tio
330	CSe^-	Carbon monoselenide anion	cse-
331	CSe⁺	Carbon monoselenide cation	cse+
332	NS^-	nitrogen sulfide anion	ns-
333	NS⁺	nitrogen sulfide cation	ns+
334	PO^-	phosphorus monoxide anion	po-
335	PO⁺	phosphorus monoxide cation	po+
336	PS^-	phosphorus monosulfide anion	ps-
337	PS⁺	phosphorus monosulfide cation	ps+
338	VO	Vanadium monoxide	vo
339	AsO	Arsenic monoxide	aso
340	O₂⁺	diatomic oxygen cation	o2+
341	SO^-	sulfur monoxide anion	so-
342	S₂^-	sulfur diatomic anion	s2-
343	S₂⁺	sulfur diatomic cation	s2+
344	SeO^-	selenium monoxide anion	seo-
345	SeO⁺	selenium monoxide cation	seo+
346	SeS	Selenium monosulfide	ses
347	SeS^-	selenium monosulfide anion	ses-
348	SeS⁺	selenium monosulfide cation	ses+
349	TeO	Tellurium monoxide	teo
350	Se₂^-	selenium diatomic anion	se2-
351	Se₂⁺	selenium diatomic cation	se2+
352	Te₂	Tellurium diatomic	te2
353	NaOH	sodium hydroxide	naoh
354	KOH	Potassium hydroxide	koh
355	MgOH	magnesium hydroxide	mgoh
356	CaOH	Calcium monohydroxide	caoh
357	HCS	Thioformyl radical	hcs
358	HCS^-	Thioformyl anion	hcs-
359	HCS⁺	Thioformyl cation	hcs+
360	HNO^-	Nitrosyl hydride anion	hno-
361	HNS	Sulfur imide	hns
362	HNS^-	Sulfur imide anion	hns-
363	HO₂	Hydroperoxy radical	ho2
364	HO₂^-	Hydroperoxy anion	ho2-
365	HS₂	Thiosulfeno radical	hs2
366	HOCH	hydroxycarbene	hoch
367	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
368	CH₂OH	Hydroxymethyl radical	ch2oh
369	CH₃O	Methoxy radical	ch3o
370	CH₃S	thiomethoxy	ch3s
371	NH₃O	Ammonia Oxide	nh3o
372	H₂POH	Phosphinous acid	h2poh
373	H₃PO	Phosphine oxide	h3po
374	NH₃S	sulfidoazane	nh3s
375	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
376	CH₃OH^-	Methyl alcohol anion	ch3oh-
377	CH₃SeH	Methane selenol	ch3seh
378	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
379	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
380	H₂ONH₃	Water Ammonia Dimer	h2onh3
381	LiCl^-	lithium chloride anion	licl-
382	LiCl⁺	lithium chloride cation	licl+
383	NaF	sodium fluoride	naf
384	NaF^-	sodium fluoride anion	naf-
385	KF	Potassium Fluoride	kf
386	NaCl	Sodium Chloride	nacl
387	NaCl^-	sodium chloride anion	nacl-
388	NaCl⁺	sodium chloride cation	nacl+
389	KCl	Potassium Chloride	kcl
390	CuF	Copper monofluoride	cuf
391	LiBr^-	lithium bromide anion	libr-
392	LiBr⁺	lithium bromide cation	libr+
393	CuCl	Copper monochloride	cucl
394	NaBr	Sodium Bromide	nabr
395	NaBr^-	sodium bromide anion	nabr-
396	NaBr⁺	sodium bromide cation	nabr+
397	KBr	Potassium Bromide	kbr
398	LiI	Lithium Iodide	lii
399	NaI	Sodium Iodide	nai
400	KI	Potassium Iodide	ki
401	LiF^-	lithium fluoride anion	lif-
402	BeF	Beryllium monofluoride	bef
403	BeF^-	Beryllium monofluoride anion	bef-
404	BeF⁺	Beryllium monofluoride cation	bef+
405	BeCl	beryllium monochloride	becl
406	MgF	Magnesium monofluoride	mgf
407	MgF^-	magnesium fluoride anion	mgf-
408	MgF⁺	magnesium fluoride cation	mgf+
409	CaF	Calcium monofluoride	caf
410	MgCl	magnesium monochloride	mgcl
411	MgCl^-	magnesium monochloride anion	mgcl-
412	MgCl⁺	magnesium monochloride cation	mgcl+
413	CaCl	calcium monochloride	cacl
414	TiCl	Titanium Monochloride	ticl
415	ZnF^-	Zinc monofluoride anion	znf-
416	ZnF⁺	Zinc monofluoride cation	znf+
417	ZnCl	Zinc monochloride	zncl
418	BeCl^-	beryllium monochloride anion	becl-
419	BeCl⁺	beryllium monochloride cation	becl+
420	BF^-	Boron monofluoride anion	bf-
421	BF⁺	Boron monofluoride cation	bf+
422	AlF^-	Aluminum monofluoride anion	alf-
423	AlF⁺	Aluminum monofluoride cation	alf+
424	BCl	boron monochloride	bcl
425	BCl^-	boron monochloride anion	bcl-
426	BCl⁺	boron monochloride cation	bcl+
427	AlCl	Aluminum monochloride	alcl
428	AlCl^-	aluminum monochloride anion	alcl-
429	AlCl⁺	aluminum monochloride cation	alcl+
430	ScF	Scandium monofluoride	scf
431	BBr	Boron monobromide	bbr
432	AlI	Aluminum monoiodide	ali
433	CF^-	carbon monofluoride anion	cf-
434	CF⁺	carbon monofluoride cation	cf+
435	CCl	carbon monochloride	ccl
436	CCl^-	carbon monochloride anion	ccl-
437	CCl⁺	carbon monochloride cation	ccl+
438	SiF^-	silicon monofluoride anion	sif-
439	SiCl^-	silicon monochloride anion	sicl-
440	SiCl⁺	silicon monochloride cation	sicl+
441	NF	nitrogen fluoride	nf
442	NF^-	nitrogen monofluorine anion	nf-
443	NF⁺	nitrogen monofluoirde cation	nf+
444	NCl^-	nitrogen monochloride anion	ncl-
445	NCl⁺	nitrogen monochloride cation	ncl+
446	PF	phosphorus monofluoride	pf
447	PF^-	phosphorus monofluoride anion	pf-
448	PF⁺	phosphorus monofluoride cation	pf+
449	PCl	phosphorus chloride	pcl
450	PCl^-	phosphorus monochloride anion	pcl-
451	PCl⁺	phosphorus monochloride cation	pcl+
452	AsF	Arsenic monofluoride	asf
453	NBr	nitrogen monobromide	nbr
454	SbF	Antimony monofluoride	sbf
455	SbCl	Antimony monochloride	sbcl
456	FO^-	flourine oxide anion	fo-
457	FO⁺	fluorine monoxide cation	fo+
458	ClO^-	chlorine monoxide anion	clo-
459	SF^-	sulfur monofluoride anion	sf-
460	SCl	sulfur monochloride	scl
461	SCl^-	sulfur monochloride anion	scl-
462	BrO^-	Bromine monoxide anion	bro-
463	SeF	Selenium monofluoride	sef
464	IO	Iodine monoxide	io
465	ClF^-	clorine monofluoride anion	clf-
466	Cl₂	Chlorine diatomic	cl2
467	Cl₂^-	chlorine diatomic anion	cl2-
468	BrF^-	bromine fluoride anion	brf-
469	BrF⁺	bromine fluoride cation	brf+
470	BrCl^-	bromine chloride anion	brcl-
471	BrCl⁺	bromine chloride cation	brcl+
472	IF	Iodine monofluoride	if
473	ICl	Iodine monochloride	icl
474	IBr	Iodine monobromide	ibr
475	I₂	Iodine diatomic	i2
476	I₂⁺	Iodine diatomic cation	i2+
477	HCCl	Chloromethylene	hccl
478	CHBr	bromomethylene	chbr
479	DOCl	Hypochlorous acid-d	docl
480	HOBr	Hypobromous acid	hobr
481	HOBr⁺	Hypobromous acid cation	hobr+
482	HOI	Hypoiodous acid	hoi
483	FHF	Hydrogen difluoride	fhf
484	FHF^-	Hydrogen difluoride anion	fhf-
485	NH₂F	monofluoroamine	nh2f
486	H₂F₂	Hydrogen fluoride dimer	h2f2
487	CD₃F	methylfluoride-d3	cd3f
488	CD₃Cl	methyl chloride d3	cd3cl
489	SiH₃Br	bromosilane	sih3br
490	CH₃I	methyl iodide	ch3i
491	SiH₃I	Silyl Iodide	sih3i
492	Ne₂	Neon diatomic	ne2
493	Ne₂⁺	Neon diatomic cation	ne2+
494	Li₃	Lithium trimer	li3
495	Li₃⁺	Lithium trimer cation	li3+
496	C₃⁺	carbon trimer cation	c3+
497	C₃H₃	cyclopropenyl radical	cpr
498	C₃H₃	Propargyl radical	propargyl
499	C₃H₃^-	Propargyl anion	c3h3-
500	C₃H₃⁺	cyclopropenyl cation	cpr+
501	C₃H₃⁺	Propargyl cation	c3h3+
502	C₃H₅	Allyl radical	allyl
503	C₃H₅⁺	Allyl cation	allyl+
504	CH₃CHCH	1-propenyl radical	ch3chch
505	Zn(CH₃)₂	dimethyl zinc	dmz
506	SiH₂(CH₃)₂	dimethylsilane	dms
507	NaCN	Sodium Cyanide	nacn
508	KCN	Potassium cyanide	kcn
509	CuCN	Copper cyanide	cucn
510	CN₂	3H-Diazirin-3-ylidene	cn2
511	NCN	Cyanoimidogen	ncn
512	N₃^-	azide anion	n3-
513	HCCN	cyanomethylene	hccn
514	HCNN	diazomethyl radical	hcnn
515	CH₂N₂	diazirine	ch2n2
516	CH₂NN	diazomethane	ch2nn
517	NH₂CN	cyanamide	cyanamide
518	CH₃CN^-	acetonitrile anion	ch3cn-
519	CH₃CN⁺	Acetonitrile cation	ch3cn+
520	CH₃NC	methyl isocyanide	ch3nc
521	CHNCH₂	2H-Azirine	c157164
522	CHNHCH	1H-Azirine	chnhch
523	H₂CCNH	Ethenimine	ch2cnh
524	H₂CNCH	methyleneaminomethylene	ch2nch
525	HCCNH₂	Ethynamine	hccnh2
526	NCNH₃⁺	Cyanamide, protonated	ncnh3+
527	CH₂CHNH	vinylazine	ch2chnh
528	CH₃CHN	methylmethaniminyl radical	ch3chn
529	NHCHNH₂	aminomethanimine	cn2h4
530	C₂H₅N	Aziridine	c2h5n
531	CH₂CHNH₂	aminoethene	aminoethene
532	CH₂NCH₃	N-methylmethanimine	nmm
533	CH₃CHNH	ethanimine	ethanimine
534	NH₂BHNH₂	diaminoborane	nh2bhnh2
535	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
536	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
537	CH₃NHCH₃	Dimethylamine	ch3nhch3
538	CH₃PHCH₃	dimethylphosphine	ch3phch3
539	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
540	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
541	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
542	Li₂O⁺	dilithium oxide cation	li2o+
543	Li₂S	dilithium sulfide	li2s
544	CCO	Dicarbon monoxide	cco
545	CNO^-	fulminate	cno-
546	NCO^-	cyanate	nco-
547	SCN	thiocyanato radical	scn
548	SCN^-	thiocyanide anion	scn-
549	BO₂	Boron dioxide	bo2
550	BO₂^-	Boron dioxide anion	bo2-
551	BO₂⁺	Boron dioxide cation	bo2+
552	N₂O⁺	Nitrous oxide cation	n2o+
553	NNS	Nitrogen sulfide	nns
554	PPO	Phosphorus oxide phosphide	ppo
555	CO₂^-	Carbon dioxide anion	co2-
556	CO₂⁺	Carbon dioxide cation	co2+
557	OCS⁺	Carbonyl sulfide cation	cos+
558	SiO₂	silicon dioxide	sio2
559	CS₂^-	Carbon disulfide anion	cs2-
560	CS₂⁺	Carbon disulfide cation	cs2+
561	TiO₂	Titanium dioxide	tio2
562	SiS₂	Silicon disulfide	sis2
563	GeS₂	Germanium disulfide	ges2
564	CSe₂	Carbon diselenide	cse2
565	SCTe	Carbon sulfide Telluride	scte
566	NO₂^-	Nitrogen dioxide anion	no2-
567	PO₂	Phosphorus dioxide	po2
568	PO₂^-	Phosphorus dioxide anion	po2-
569	PO₂⁺	Phosphorus dioxide cation	po2+
570	AsO₂	Aresenic dioxide	aso2
571	O₃^-	Ozone anion	o3-
572	O₃⁺	Ozone cation	o3+
573	SO₂^-	Sulfur dioxide anion	so2-
574	SO₂⁺	Sulfur dioxide cation	so2+
575	S₃^-	Sulfur trimer anion	s3-
576	S₃⁺	Sulfur trimer cation	s3+
577	TeO₂	Tellurium Dioxide	teo2
578	CS₂H⁺	Carbon disulfide, protonated	cs2h+
579	HNCO	Isocyanic acid	hnco
580	HOCN	cyanic acid	hocn
581	HNCS	Isothiocyanic acid	hncs
582	HSCN	thiocyanic acid	hscn
583	HCO₂^-	formate anion	hco2-
584	HNNO	nitrosoazane	hnno
585	HNNO⁺	Nitrous oxide, N-protonated	hnno+
586	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
587	HCOO	formate neutral radical	hcoo
588	HOCO⁺	Hydrocarboxyl cation	hoco+
589	HNO₂	Nitrous acid	hno2
590	HNO₂⁺	nitrous acid cation	hno2+
591	SO₂H⁺	protonated sulfur dioxide	so2h+
592	CH₂CO⁺	Ketene cation	ch2co+
593	HCCOH	ethynol	hccoh
594	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
595	NH₂NO	Nitrosamide	nh2no
596	CH₂O₂	Dioxirane	diox
597	H₂O₃	Hydrogen trioxide	h2o3
598	HSSSH	trisulfane	hsssh
599	NaOCH₃	Sodium methoxide	naoch3
600	CH₂CHO	Vinyloxy radical	ch2cho
601	CH₃CO	Acetyl radical	ch3co
602	CH₃CO^-	Acetyl anion	ch3co-
603	CH₃CO⁺	acetyl cation	ch3co+
604	CHONH₂	formamide	formamide
605	CHSNH₂	thioformamide	chsnh2
606	NHCHSH	Methanimidothioic acid	nhchsh
607	CH₂OOH	CH2OOH radical	ch2ooh
608	CH₃OO	methylperoxy radical	ch3oo
609	CH₃OO^-	methylperoxy anion	ch3oo-
610	CH₃OO⁺	methylperoxy cation	ch3oo+
611	CH₂CHOH	ethenol	ch2choh
612	CH₃CHO	Acetaldehyde	ch3cho
613	CH₃CHS	Thioacetaldehyde	ch3chs
614	H₂CONH₂⁺	protonated formamide	h2conh2+
615	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
616	CH₂(OH)₂	methanediol	ch2o2h2
617	CH₃OOH	Methyl peroxide	ch3ooh
618	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
619	H₂OH₂CO	water formaldehyde dimer	h2oh2co
620	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
621	CH₃CH₂O	Ethoxy radical	ethoxy
622	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
623	CH₃OCH₂	methoxymethyl radical	ch3och2
624	NH₂CH₂OH	aminomethanol	nh2ch2oh
625	CH₃SeCH₃	dimethylselenide	dmse
626	CH₃OHH₂O	methanol water dimer	ch3ohh2o
627	H₂OCH₃OH	water methanol dimer	h2och3oh
628	CuF₂	Copper difluoride	cuf2
629	ZnF₂	Zinc difluoride	znf2
630	FCN	Cyanogen fluoride	fcn
631	ClCN	chlorocyanogen	clcn
632	ICN	Cyanogen iodide	icn
633	BeF₂	Beryllium fluoride	bef2
634	MgF₂	Magnesium fluoride	mgf2
635	BeCl₂	Beryllium chloride	becl2
636	MgCl₂	Magnesium dichloride	mgcl2
637	CaCl₂	Calcium Chloride	cacl2
638	ZnCl₂	Zinc dichloride	zncl2
639	CaBr₂	Calcium dibromide	cabr2
640	CaF₂	Calcium difluoride	caf2
641	FCO	Carbonyl fluoride	fco
642	FCO⁺	Carbonyl fluoride cation	fco+
643	ClCO	carbonyl monochloride	clco
644	BrNO	Nitrosyl bromide	brno
645	INO	Nitrosyl iodide	ino
646	CF₂^-	Difluoromethylene anion	cf2-
647	CF₂⁺	Difluoromethylene cation	cf2+
648	SiF₂⁺	Silicon difluoride cation	sif2+
649	CCl₂	dichloromethylene	ccl2
650	CCl₂^-	dichloromethylene anion	ccl2-
651	CCl₂⁺	dichloromethylene cation	ccl2+
652	SiCl₂	Dichlorosilylene	sicl2
653	GeF₂	Germanium difluoride	gef2
654	CBr₂	dibromomethylene	cbr2
655	FOO	Dioxygen monofluoride radical	foo
656	ClOO	chloroperoxy radical	cloo
657	ClOO⁺	chloroperoxy cation	cloo+
658	OClO⁺	Chlorine dioxide cation	oclo+
659	ClS₂	Sulfur chloride	cls2
660	NF₂	Difluoroamino radical	nf2
661	NF₂⁺	Difluoroamino cation	nf2+
662	F₂O	Difluorine monoxide	f2o
663	SF₂^-	sulfur difluoride anion	sf2-
664	SF₂⁺	sulfur difluoride cation	sf2+
665	Cl₂O	Dichlorine monoxide	cl2o
666	SCl₂	Sulfur dichloride	scl2
667	BrOCl	Bromine hypochlorite	brocl
668	BrOBr	Bromine oxide	brobr
669	F₃^-	trifluoride anion	f3-
670	Cl₃^-	trichloride anion	cl3-
671	I₃^-	triiodide	i3-
672	HCCF⁺	fluoroacetylene cation	hccf+
673	HCCCl	Chloroacetylene	hcccl
674	HCCBr	bromoacetylene	hccbr
675	HFCO	formyl fluoride	hfco
676	HFCO⁺	formyl fluoride cation	hfco+
677	COHCl	Formyl chloride	cohcl
678	COHBr	Formyl bromide	cohbr
679	BHF₂	Difluoroborane	bhf2
680	BHCl₂	Borane, dichloro-	bhcl2
681	CHCl₂	dichloromethyl radical	chcl2
682	CHBr₂	dibromomethyl radical	chbr2
683	HOClO	Chlorous acid	hoclo
684	CH₂FCl	fluorochloromethane	ch2fcl
685	CH₂BrF	Methane, bromofluoro-	ch2fbr
686	CH₂FI	fluoroiodomethane	ch2fi
687	CH₂ClI	chloroiodomethane	ch2cli
688	CH₂BrI	bromoiodomethane	ch2bri
689	CH₂I₂	Diiodomethane	ch2i2
690	CH₂CHF⁺	fluoroethene cation	ch2chf+
691	C₂H₃Cl	Ethene, chloro-	ch2chcl
692	C₂H₃Br	vinyl bromide	c2h3br
693	C₂H₃I	Vinyl iodide	c2h3i
694	CH₃OCl	methyl hypochlorite	ch3ocl
695	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
696	CHClCH₃	1-chloroethyl radical	chclch3
697	C₂H₅F	fluoroethane	c2h5f
698	CH₃CH₂Cl	Ethyl chloride	c2h5cl
699	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
700	C₂H₅I	Ethyl iodide	c2h5i
701	KrF₂	Krypton difluoride	krf2
702	XeF₂	Xenon difluoride	xef2
703	B₄H₁₀	Tetraborane(10)	b4h10
704	C₄⁺	Carbon tetramer cation	c4+
705	C₄H₂	Diacetylene	c4h2
706	C₄H₂⁺	diacetlyene cation	c4h2+
707	C₂H₃CCH	1-Buten-3-yne	c2h3cch
708	C₄H₄	cyclobutadiene	cbd
709	H₂CCCCH₂	Butatriene	h2cccch2
710	C₄H₆	Cyclobutene	c822355
711	C₄H₆	Methylenecyclopropane	c6142730
712	CH₂CCHCH₃	1,2-Butadiene	butad12
713	CH₂CHCHCH₂	1,3-Butadiene	c106990
714	CH₃CCCH₃	2-Butyne	c503173
715	CHCCH₂CH₃	1-Butyne	c107006
716	CH₃CHCHCH₂	methylallyl radical	c4h7
717	C₄H₈	methylcyclopropane	mcp
718	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
719	CH₂CHCH₂CH₃	1-Butene	bute1
720	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
721	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
722	B(CH₃)₃	trimethylborane	bme3
723	Al(CH₃)₃	trimethyl aluminum	tma
724	C(CH₃)₃	Tert-butyl radical	tbutyl
725	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
726	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
727	CH₃CH(CH₃)CH₃	Isobutane	isobutane
728	SiH(CH₃)₃	trimethylsilane	trimsi
729	Li₃N	trilithium nitride	li3n
730	C₂N₂⁺	Cyanogen cation	c2n2+
731	P₄	Phosphorus tetramer	p4
732	HCCCN	Cyanoacetylene	hcccn
733	C₃H₃N	acrylonitrile	ch2chcn
734	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
735	CH₃N₃	methyl azide	ch3n3
736	NH₂CCNH₂	Diaminoacetylene	daa
737	NH₂CH₂CN	Aminoacetonitrile	aan
738	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
739	CH₅N₃	Guanidine	guanidine
740	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
741	H₂NCHCHNH₂	diaminoethylene	dae
742	CH₆N₃⁺	guanidinium	ch6n3+
743	C₃H₇N	Cyclopropylamine	cpram
744	CH₇N₃	triaminomethane	tam
745	C₃H₇N	Azetidine	azet
746	C₄H₈	cyclobutane	cbutane
747	C₂H₈N₂	Ethylenediamine	ethdiam
748	CH₃NHNHCH₃	dimethyl hydrazine	dmh
749	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
750	N(CH₃)₃	Trimethylamine	trimeam
751	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
752	P(CH₃)₃	trimethylphosphine	tmp
753	As(CH₃)₃	trimethyl arsine	tmas
754	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
755	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
756	Li₂O₂	dilithium dioxide	li2o2
757	Na₂O₂	disodium dioxide	na2o2
758	K₂O₂	dipotassium dioxide	k2o2
759	B₂O₂	Diboron dioxide	b2o2
760	CO₃	Carbon trioxide	co3
761	CO₃^--	carbonate	co3--
762	CS₃^--	Carbonotrithioate	cs3--
763	NO₃	Nitrogen trioxide	no3
764	NO₃⁺	nitrogen trioxide cation	no3+
765	SO₃^-	Sulfur trioxide anion	so3-
766	SO₃⁺	Sulfur trioxide cation	so3+
767	SeO₃	selenium trioxide	seo3
768	TeO₃	Tellurium trioxide	teo3
769	HCO₃^-	bicarbonate anion	hco3-
770	HSO₃	Hydroxysulfonyl radical	hso3
771	NH₂NO₂	nitramide	nh2no2
772	C₂H₂CO	cyclopropenone	c2h2co
773	HCCCHO	2-propynal	hcccho
774	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
775	H₂CO₃	Carbonic acid	h2co3
776	H₂CS₃	thiocarbonic acid	h2cs3
777	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
778	H₂SO₃	Sulfurous acid	h2so3
779	HOCH₂CN	cyanomethanol	hoch2cn
780	CH₃COO^-	acetate anion	ch3coo-
781	CH₃ONO	Methyl nitrite	ch3ono
782	NH₂COOH	Carbamic acid	nh2cooh
783	H₃BO₃	Boric acid	h3bo3
784	H₃CO₃⁺	carbonic acid, protonated	h3co3+
785	C₃H₄O	2-Propyn-1-ol	c107197
786	C₃H₄O	allenol	c9000071
787	C₃H₄O	Cyclopropanone	cpone
788	C₃H₄O	Methylketene	c6004440
789	NH₂CONH₂⁺	Urea cation	urea+
790	NH₂CSNH₂	Thiourea	thiourea
791	C₂H₄O₂	1,3-dioxetane	c2h4o2
792	CH₃COOH	Acetic acid	ch3cooh
793	CH₃OCHO	methyl formate	ch3ocho
794	CHOCH₂OH	hydroxy acetaldehyde	haa
795	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
796	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
797	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
798	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
799	HCOOHH₂O	Formic acid water dimer	hcoohh2o
800	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
801	CH₃COCH₂	Acetonyl radical	ch3coch2
802	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
803	CH₃C(OH)=NH	Ethaninidic acid	eia
804	CH₃CHNOH	Acetaldoxime	acetaldoxime
805	CH₃CONH₂	Acetamide	acetamide
806	HCONHCH₃	N-methylformamide	nmfa
807	CH₃CSNH₂	Ethanethioamide	ch3csnh2
808	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
809	H₂NCOHNH₂⁺	urea, protonated	ureah+
810	C₂H₅OO	ethylperoxy radical	c2h5oo
811	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
812	C₃H₅OH	Cyclopropanol	cproh
813	C₃H₆O	2-Propen-1-ol	c107186
814	C₃H₆O	Acetone enol	enol
815	C₃H₆O	Oxetane	oxetane
816	C₃H₆O	Propylene oxide	prox
817	CH₃COCH₃^-	acetone anion	ch3coch3-
818	C₃H₆S	Thietane	thietane
819	C₃H₆S	Thiirane, methyl-	methiirane
820	CH₃CSCH₃	Thioacetone	ch3csch3
821	C₂H₆O₂	1,2-Ethanediol	ethdiol
822	CH₃OOCH₃	dimethylperoxide	dmp
823	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
824	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
825	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
826	HOCH₂CH₂NH₂	monoethanolamine	mea
827	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
828	CH₃OC₂H₅	Ethane, methoxy-	etome
829	C₃H₇SH	1-Propanethiol	prsh
830	CH₃CHSHCH₃	2-Propanethiol	isoprsh
831	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
832	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
833	Na₂F₂	Sodium Fluoride Dimer	na2f2
834	Na₂Cl₂	Disodium dichloride	na2cl2
835	C₂F₂	difluoroacetylene	c2f2
836	C₂Cl₂	dichloroacetylene	c2cl2
837	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
838	FNO₂	Nitryl fluoride	fno2
839	FONO	Nitrosyl hypofluorite	fono
840	ClNO₂	Nitryl chloride	clno2
841	ClONO	chlorine nitrite	clono
842	BrONO	Bromine nitrite	brono
843	N₂F₂	(Z)-Difluorodiazene	n2f2_z
844	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
845	COFCl	Carbonic chloride fluoride	cofcl
846	CCl₂O	Phosgene	cl2co
847	Cl₂CS	Thiophosgene	cl2cs
848	COBr₂	Carbonic dibromide	cobr2
849	BF₃	Borane, trifluoro-	bf3
850	BF₃^-	Borane, trifluoro- anion	bf3-
851	AlF₃	Aluminum trifluoride	alf3
852	BClF₂	Chlorodifluoroborane	bclf2
853	AlF₂Cl	Aluminum chloride difluoride	alclf2
854	ScF₃	Scandium trifluoride	ScF3
855	AlFCl₂	Aluminum dichloride fluoride	alcl2f
856	AlCl₃	Aluminum trichloride	alcl3
857	GaCl₃	Gallium trichloride	gacl3
858	BBr₃	Boron tribromide	bbr3
859	AlBr₃	Aluminum Bromide	albr3
860	ClO₃	Chlorine trioxide	clo3
861	ClO₃^-	chlorate anion	clo3-
862	BrO₃^-	Bromate anion	bro3-
863	CF₃	Trifluoromethyl radical	cf3
864	CF₃^-	Trifluoromethyl anion	cf3-
865	CF₃⁺	Trifluoromethyl cation	cf3+
866	SiF₃	Silicon trifluoride radical	sif3
867	CCl₃	Trichloromethyl radical	ccl3
868	CCl₃^-	Trichloromethyl anion	ccl3-
869	CCl₃⁺	Trichloromethyl cation	ccl3+
870	SiCl₃	trichlorosilyl radical	sicl3
871	SiCl₃⁺	trichlorosilyl cation	sicl3+
872	CBr₃	tribromomethyl radical	cbr3
873	FOOF	Perfluoroperoxide	foof
874	F₂SO	Thionyl Fluoride	f2so
875	ClOOCl	Dichlorine dioxide	cloocl
876	FSSF	Difluorodisulfane	fssf
877	S₂F₂	Thio-thionyl fluoride	s2f2
878	SOCl₂	thionyl chloride	socl2
879	SeOCl₂	selenium oxychloride	seocl2
880	NF₃^-	Nitrogen trifluoride anion	nf3-
881	NF₃⁺	Nitrogen trifluoride cation	nf3+
882	PF₃	Phosphorus trifluoride	pf3
883	AsF₃	Arsenic trifluoride	asf3
884	PCl₃	Phosphorus trichloride	pcl3
885	SbF₃	Antimony Trifluoride	sbf3
886	AsCl₃	Arsenous trichloride	ascl3
887	SbCl₃	Antimony Trichloride	sbcl3
888	PBr₃	Phosphorus tribromide	pbr3
889	AsBr₃	Arsenic tribromide	asbr3
890	NI₃	Nitrogen triiodide	ni3
891	PI₃	Phosphorus triiodide	pi3
892	ClSSCl	Disulfur dichloride	s2cl2
893	SF₃	Sulfur trifluoride	sf3
894	ClF₃	Chlorine trifluoride	clf3
895	BrF₃	Bromine trifluoride	brf3
896	IF₃	iodone trifluoride	if3
897	CHF₂Cl	difluorochloromethane	chf2cl
898	CHFCl₂	fluorodichloromethane	chfcl2
899	CDCl₃	trichloromethane-d	cdcl3
900	SiHCl₃	Trichlorosilane	sihcl3
901	CHF₂I	difluoroiodomethane	chf2i
902	CHBr₂F	dibromofluoromethane	chbr2f
903	CHFClI	fluorochloroiodomethane	chfcli
904	CHCl₂I	dichloroiodomethane	chcl2i
905	CHClBr₂	Methane, dibromochloro-	chclbr2
906	CHBr₃	bromoform	chbr3
907	CHI₃	Iodoform	chi3
908	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
909	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
910	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
911	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
912	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
913	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
914	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
915	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
916	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
917	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
918	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
919	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
920	CH₃COF	Acetyl fluoride	ch3cof
921	CH₂ClCHO	chloroacetaldehyde	ch2clcho
922	CH₃COCl	Acetyl Chloride	ch3cocl
923	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
924	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
925	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
926	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
927	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
928	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
929	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
930	CH₂CFCH₃	2-fluoropropene	2fpro
931	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
932	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
933	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
934	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
935	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
936	CH₂FCH₂CH₃	1-Fluoropropane	prf1
937	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
938	CH₃CH₂CH₂Br	n-propyl bromide	prbr
939	CH₃CHBrCH₃	i-propyl bromide	iprbr
940	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
941	C₅H₅	cyclopentadienyl radical	c5h5
942	C₅H₅^-	cylopentadienyl anion	c5h5-
943	C₅H₆	1,3-Cyclopentadiene	c542927
944	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
945	C₅H₆	3-Penten-1-yne, (E)-	c2004695
946	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
947	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
948	C₅H₆	Cyclopropylacetylene	c6746947
949	C₅H₆	Propellane	propellane
950	C₅H₇	1,3-pentadienyl radical	pdyl
951	C₅H₇	cyclopentenyl radical	cpyl
952	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
953	C₅H₈	1,2-Pentadiene	c591957
954	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
955	C₅H₈	1,3-Pentadiene, (E)-	c2004708
956	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
957	C₅H₈	1,4-Pentadiene	c591935
958	C₅H₈	1-pentyne	a1pentyne
959	C₅H₈	2,3-Pentadiene	c591968
960	C₅H₈	Cyclobutane, methylene-	c1120565
961	C₅H₈	Cyclopentene	c142290
962	C₅H₈	Ethenylcyclopropane	c693867
963	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
964	C₅H₁₀	1-Butene, 2-methyl-	c563462
965	C₅H₁₀	2-Butene, 2-methyl-	c513359
966	C₅H₁₀	2-Pentene, (E)-	c646048
967	C₅H₁₀	2-Pentene, (Z)-	c627203
968	C₅H₁₀	Cyclopentane	c287923
969	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
970	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
971	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
972	C₅H₁₂	Butane, 2-methyl-	buta2
973	C₅H₁₂	Pentane	pentane
974	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
975	Si(CH₃)₄	tetramethylsilane	tms
976	N₂O₃	Dinitrogen trioxide	n2o3
977	C₃H₂N₂	Malononitrile	c3h2n2
978	CH₂N₄	1H-Tetrazole	1htz
979	C₃H₃N₂	imidazolyl radical	im
980	C₃H₃N₂^-	imidizolyl anion	im-
981	C₂H₃N₃	1H-1,2,4-Triazole	c288880
982	C₄H₄N	pyrrolide radical	c4h4n
983	C₄H₄N^-	pyrrolide anion	c4h4n-
984	C₃H₄N₂	1H-Imidazole	1himidaz
985	C₃H₄N₂	1H-Pyrazole	1hpyraz
986	C₃H₄N₂	2H-Imidazole	imid2h
987	C₃H₄N₂	4H-Imidazole	imid4h
988	C₄H₅N	(E)-2-Butenenitrile	c627269
989	C₄H₅N	(Z)-2-Butenenitrile	c1190767
990	C₄H₅N	2H-pyrrole	pyrrole2
991	C₄H₅N	3H-pyrrole	pyrrole3
992	C₄H₅N	Cyclopropanecarbonitrile	c5500210
993	C₄H₅N	Pyrrole	pyrrole
994	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
995	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
996	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
997	C₄H₆N⁺	pyrrole, protonated	ppyr
998	C₃H₆N₂	3-Aminopropionitrile	c151188
999	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
1000	CH₃CH₂CH₂CN	Butanenitrile	c109740
1001	C₅H₈	Bicyclo[2.1.0]pentane	c185944
1002	C₅H₈	Spiropentane	c157404
1003	C₄H₉N	Cyclobutylamine	cbam
1004	C₄H₉N	Pyrrolidine	pyrrolidine
1005	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
1006	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
1007	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
1008	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
1009	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
1010	NH(C₂H₅)₂	diethylamine	dea
1011	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
1012	C₃O₂⁺	Carbon suboxide cation	c3o2+
1013	MgCO₃	Magnesium Carbonate	mgco3
1014	BeCO₃	Beryllium Carbonate	beco3
1015	CaCO₃	Calcium Carbonate	caco3
1016	ONONO	Nitrosyl nitrite	onono
1017	PO₄^---	phosphate	po4---
1018	SO₄^--	sulfate	so4--
1019	HOONO₂	peroxy nitric acid	hoono2
1020	HSO₄^-	bisulfate anion	hso4-
1021	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
1022	C₃H₂O₂	Propiolic acid	c3h2o2
1023	CHOCOOH	oxo acetic acid	oaa
1024	CHOOCHO	diformyl ether	choocho
1025	H₂SO₄	Sulfuric acid	h2so4
1026	H₂SeO₄	Selenic acid	h2seo4
1027	C₃H₃NO	Oxazole	oxazole
1028	C₃H₃NS	Thiazole	thiazole
1029	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
1030	CH₃NO₃	Methyl nitrate	ch3no3
1031	H₃PO₄	Phosphoric Acid	h3po4
1032	C₄H₄O⁺	Furan cation	furan+
1033	CH₃COCCH	3-butyn-2-one	c1423605
1034	C₄H₄S	Thiophene	furans
1035	C₄H₄Se	selenophene	c4h4se
1036	C₃H₄O₂	β–Propiolactone	beta
1037	C₃H₄O₂	2-Propenoic acid	propenoic2
1038	C₃H₄O₂	Methyl glyoxal	megly
1039	C₃H₄O₂	propanedial	propanedial
1040	C₃H₄O₂	propenalol	propenalol
1041	HOCHCCHOH	allenediol	aldiol
1042	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
1043	C₂H₄O₃	trioxolane124	triox
1044	HOCH₂COOH	Hydroxyacetic acid	hac
1045	CH₂CHCONH₂	Acrylamide	c79061
1046	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
1047	CH₅N₃S	Hydrazinecarbothioamide	c79196
1048	H₂NCH₂COOH	Glycine	glycine
1049	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
1050	C₄H₆O	cis-2-butenal	butenal2c
1051	C₄H₆O	Cyclobutanone	cbutone
1052	C₄H₆O	Furan, 2,3-dihydro-	furan23h
1053	C₄H₆O	Furan, 2,5-dihydro-	furan25h
1054	CH₂CHOCHCH₂	Vinyl ether	vinylether
1055	CHOCHCHCH₃	2-Butenal	butenal2
1056	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
1057	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
1058	C₂H₆N₂O	Urea, methyl-	c598505
1059	C₃H₆O₂	1,3-Dioxolane	dioxolane
1060	CH₃CH₂COOH	Propanoic Acid	propanoic
1061	CH₃COOCH₃	methyl acetate	aame
1062	HCOOC₂H₅	Ethyl formate	faee
1063	C₂H₆O₂S	Dimethyl sulfone	c67710
1064	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
1065	C₃H₇NO	dimethylformamide	dmf
1066	C₃H₇NO	Propanamide	propanam
1067	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
1068	C₄H₈O	Cyclobutanol	c2919235
1069	C₄H₈O	Furan, tetrahydro-	thf
1070	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
1071	CH₃COCH₂CH₃	2-Butanone	buta2one
1072	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
1073	CHOCH₂CH₂CH₃	Butanal	butanal
1074	C₄H₈S	Thiophene, tetrahydro-	tht
1075	C₃H₈O₂	1,3-Propanediol	c504632
1076	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
1077	C₃H₈O₂	Methane, dimethoxy-	c109875
1078	C₃H₈O₂	Propylene glycol	c57556
1079	C₃H₈S₂	1,3-Propanedithiol	c109808
1080	C₄H₁₀O	1-Butanol	butanol1
1081	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
1082	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
1083	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
1084	C₄H₁₀O	Methyl propyl ether	meopr
1085	C₄H₁₀O	Propane, 2-methoxy-	c598538
1086	C₄H₁₀O⁺	1-Butanol cation	butanol1+
1087	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
1088	C₂H₅SC₂H₅	Diethyl sulfide	etset
1089	C₄H₉SH	1-Butanethiol	bush
1090	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
1091	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
1092	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
1093	FNO₃	Fluorine nitrate	fno3
1094	ClONO₂	Chlorine nitrate	clono2
1095	BrONO₂	Bromine nitrate	brono2
1096	TiCl₄	Titanium tetrachloride	ticl4
1097	ClO₄^-	perchlorate anion	clo4-
1098	BF₄^-	tetrafluoroboron anion	bf4-
1099	ClFO₃	Perchloryl fluoride	clfo3
1100	SO₂F₂	Sulfuryl fluoride	so2f2
1101	SO₂Cl₂	Sulfuryl chloride	so2cl2
1102	F₃NO	Nitrogen trifluoride oxide	f3no
1103	F₃PO	Phosphoryl fluoride	pf3o
1104	Cl₃PO	Phosphoryl chloride	pcl3o
1105	CF₄	Carbon tetrafluoride	cf4
1106	SiF₄	Silicon tetrafluoride	sif4
1107	TiF₄	Titanium tetrafluoride	tif4
1108	CFCl₃	Trichloromonofluoromethane	cfcl3
1109	CF₃Br	Bromotrifluoromethane	cf3br
1110	CCl₄⁺	Carbon tetrachloride cation	ccl4+
1111	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
1112	SiCl₄	Silane, tetrachloro-	sicl4
1113	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
1114	CF₃I	trifluoroiodomethane	cf3i
1115	CBrCl₃	Methane, bromotrichloro-	cbrcl3
1116	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
1117	GeCl₄	Germanium Tetrachloride	gecl4
1118	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
1119	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
1120	CCl₃I	trichloroiodomethane	ccl3i
1121	CFBr₃	fluorotribromomethane	cfbr3
1122	CFClBrI	fluorochlorobromoiodomethane	cfclbri
1123	CBr₃Cl	tribromochloromethane	cbr3cl
1124	CF₂I₂	difluorodiiodomethane	cf2i2
1125	CBr₄	Carbon tetrabromide	cbr4
1126	CCl₂I₂	dichlorodiiodomethane	ccl2i2
1127	SiBr₄	Silicon tetrabromide	sibr4
1128	CBr₃I	tribromoiododmethane	cbr3i
1129	GeBr₄	Germanium tetrabromide	gebr4
1130	CI₄	tetraiodomethane	ci4
1131	SiI₄	silicon tetraiodide	sii4
1132	ClOF₃	Chlorine trifluoride oxide	clof3
1133	SeF₄	Selenium tetrafluoride	sef4
1134	SCl₄	Sulfur tetrachloride	scl4
1135	C₂HF₃	Trifluoroethylene	c2hf3
1136	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
1137	CHClCCl₂	Trichloroethylene	chclccl2
1138	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1139	HClO₄	perchloric acid	hclo4
1140	HSO₃F	Fluorosulfonic acid	hso3f
1141	CF₃OH	trifluoromethanol	cf3oh
1142	CHClCCHCl	1,3-dichloroallene	chclcchcl
1143	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
1144	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
1145	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1146	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
1147	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1148	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1149	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1150	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1151	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1152	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1153	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
1154	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
1155	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1156	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
1157	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1158	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1159	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1160	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
1161	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1162	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1163	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1164	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1165	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1166	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
1167	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1168	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1169	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1170	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1171	C₄H₉F	1-fluorobutane	butaf1
1172	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1173	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1174	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1175	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1176	XeF₄	Xenon tetrafluoride	xef4
1177	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1178	NH₃BF₃	Amminetrifluoroboron	nh3bf3
1179	C₆H₂	hexatriyne	c6h2
1180	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1181	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1182	C₆H₄	Benzyne	benzyne
1183	C₆H₅	phenyl	phenyl
1184	C₆H₅^-	phenyl anion	phenyl-
1185	C₆H₆	Prismane	prismane
1186	C₆H₆	1,2,4,5-Hexatetraene	ht1245
1187	C₆H₆	2,4-Hexadiyne	hexadiyne
1188	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1189	C₆H₆	Benzvalene	bv
1190	C₆H₆	Dewar Benzene	dewar
1191	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
1192	C₆H₆	Trimethylenecycopropane	tmcp
1193	C₆H₆⁺	Benzene cation	c6h6+
1194	C₆H₇⁺	benzene, protonated	c6h7+
1195	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1196	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1197	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1198	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1199	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1200	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1201	C₆H₈	3-Methylenecyclopentene	c930267
1202	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1203	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1204	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1205	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1206	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1207	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1208	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1209	C₆H₁₀	1,5-Hexadiene	c592427
1210	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1211	C₆H₁₀	1-Hexyne	hexyne1
1212	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1213	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1214	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1215	C₆H₁₀	2-Hexyne	c764352
1216	C₆H₁₀	3-Hexyne	hexyne3
1217	C₆H₁₀	cyclohexene	cyclohexene
1218	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1219	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1220	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1221	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1222	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1223	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1224	C₆H₁₂	(E)-2-Hexene	e2hexene
1225	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1226	C₆H₁₂	(E)-hex-3-ene	e3hexene
1227	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1228	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1229	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1230	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1231	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1232	C₆H₁₂	3-methylenepentane	c760214
1233	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1234	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1235	C₆H₁₂	Cyclohexane	cyclohexane
1236	C₆H₁₂	Cyclopentane, methyl-	c96377
1237	C₆H₁₂	Ethylcyclobutane	c4806615
1238	C₆H₁₂	hex-1-ene	hexene1
1239	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1240	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1241	C₆H₁₄	Hexane	hexane
1242	C₆H₁₄	Pentane, 2-methyl-	penta2
1243	C₆H₁₄	Pentane, 3-methyl-	penta3
1244	C₄N₂	2-Butynedinitrile	c4n2
1245	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
1246	C₄H₂N₂	Fumaronitrile	c4h2n2
1247	C₂H₂N₄	sym-tetrazine	ttz
1248	C₃H₃N₃	1,3,5-Triazine	triazine135
1249	CH₃N₅	5-Aminotetrazole	c4418615
1250	C₄H₄N₂	1,3-Diazine	diazine13
1251	C₄H₄N₂	Pyrazine	pyrazine
1252	C₄H₄N₂	Pyridazine	pyridazine
1253	C₄H₄N₂	Succinonitrile	c110612
1254	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1255	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1256	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1257	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1258	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1259	C₅H₅N	Pyridine	pyridine
1260	B₃N₃H₆	borazine	borazine
1261	C₆H₆	Fulvene	fulvene
1262	C₅H₆N⁺	Pyridinium	c5h6n
1263	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1264	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1265	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1266	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1267	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1268	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1269	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1270	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1271	C₅H₉N	Pentanenitrile	c110598
1272	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1273	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1274	C₅H₁₁N	Cyclopentanamine	cypentam
1275	C₅H₁₁N	Piperidine	piper
1276	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1277	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1278	Li₂CO₃	Lithium Carbonate	li2co3
1279	Na₂CO₃	Sodium Carbonate	na2co3
1280	C₂O₄^--	oxalate anion	c2o4
1281	MgSO₄	Magnesium Sulfate	mgso4
1282	C₂H₂O₄	Oxalic Acid	oxalic
1283	C₂H₃NO₃	Oxamic acid	oxamic
1284	C₄H₄O₂	2(5H)-Furanone	furanone
1285	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1286	C₂H₄N₂O₂	Oxalamide	oxalamide
1287	C₂H₄N₂S₂	Ethanedithioamide	c79403
1288	C₂H₄CO₃	Ethylene carbonate	etco3
1289	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1290	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1291	C₄H₅NO	3-Methylisoxazole	isox3m
1292	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1293	C₄H₅NS	4-Methylthiazole	c693958
1294	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1295	C₅H₆O	2-methylfuran	furan2m
1296	C₅H₆O	3-Methylfuran	furan3m
1297	C₅H₆O	Pentadienal	pdal
1298	C₅H₆S	Thiophene, 2-methyl-	c554143
1299	C₅H₆S	Thiophene, 3-methyl-	c616444
1300	C₄H₆O₂	2,3-Butanedione	c431038
1301	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1302	C₄H₆O₂	Crotonic Acid	crot
1303	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1304	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1305	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1306	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1307	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1308	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1309	C₄H₆OS	Vinyl sulfoxide	c1115157
1310	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1311	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1312	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1313	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1314	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1315	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1316	C₄H₇NO	2-Pyrrolidinone	c616455
1317	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1318	C₄H₇NO	Methacrylamide	c79390
1319	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1320	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1321	C₃H₇ONO	Propyl nitrite	prono
1322	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1323	CH₃CH(NH₂)COOH	Alanine	alanine
1324	CH₃NHCH₂COOH	Sarcosine	sarcosine
1325	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1326	NH₂COOC₂H₅	Urethane	urethane
1327	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1328	C₅H₈O	Cyclopentanone	c120923
1329	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1330	C₅H₈O	Methyl cyclopropyl ketone	c765435
1331	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1332	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
1333	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1334	C₄H₈O₂	1,3-Dioxane	dioxan13
1335	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1336	C₄H₈O₂	1,4-Dioxane	dioxan14
1337	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1338	C₄H₈OS	s-Ethyl thioacetate	c625605
1339	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1340	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1341	C₄H₉NO	Butanamide	c541355
1342	C₄H₉NO	Propanamide, 2-methyl-	c563837
1343	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1344	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1345	C₅H₁₀O	2-methylbutyraldehyde	2meba
1346	C₅H₁₀O	2-Pentanone	mpk
1347	C₅H₁₀O	3-Pentanone	dek
1348	C₅H₁₀O	Cyclopentanol	c96413
1349	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1350	C₅H₁₀O	Pentanal	pal
1351	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1352	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1353	C₅H₁₀S	Cyclopentanethiol	c1679078
1354	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1355	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1356	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1357	C₄H₁₀O₂	1,3-Butanediol	budiol13
1358	C₄H₁₀O₂	1,4-Butanediol	budiol14
1359	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1360	C₄H₁₀OS	Diethyl sulfoxide	c70291
1361	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1362	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1363	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1364	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1365	C₅H₁₂O	1-Pentanol	pentanol1
1366	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1367	C₅H₁₂O	2-Pentanol	peol2
1368	C₅H₁₂O	3-Pentanol	pentan3ol
1369	C₅H₁₂O	Butane, 1-methoxy-	meobu
1370	C₅H₁₂O	Propane, 1-ethoxy-	proet
1371	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1372	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1373	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1374	C₅H₁₂S	1-Pentanethiol	c110667
1375	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1376	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1377	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1378	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1379	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1380	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1381	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1382	C₄F₂	difluorobutadiyne	c4f2
1383	ClCOClCO	Oxalyl chloride	oxcl
1384	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1385	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1386	B₂F₄	Diboron tetrafluoride	b2f4
1387	B₂Cl₄	Diboron tetrachloride	b2cl4
1388	C₂F₄	Tetrafluoroethylene	c2f4
1389	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1390	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1391	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1392	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1393	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1394	C₂FCl₃	fluorotrichloroethene	c2fcl3
1395	C₂Cl₄	Tetrachloroethylene	c2cl4
1396	C₂Br₄	tetrabromoethene	c2br4
1397	CF₃OF	Trifluoromethylhypofluorite	cf3of
1398	SiF₅^-	silicon pentafluoride anion	sif5-
1399	SOF₄	Sulfur tetrafluoride oxide	sof4
1400	AsF₅	Arsenic pentafluoride	asf5
1401	PCl₅	Phosphorus pentachloride	pcl5
1402	SF₅	Sulfur pentafluoride	sf5
1403	SF₅⁺	pentafluoro sulfur cation	sf5+
1404	SbCl₅	Antimony pentachloride	sbcl5
1405	BrF₅	bromine pentafluoride	brf5
1406	ClF₅	chlorinepentafluoride	clf5
1407	IF₅	pentafluoroiodine	if5
1408	CF₃CHO	trifluoroacetaldehyde	cf3cho
1409	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1410	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1411	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1412	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1413	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1414	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1415	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1416	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1417	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1418	CF₃COOH	trifluoroacetic acid	cf3cooh
1419	C₄H₃ClO	Furan, 2-chloro	fur2cl
1420	C₄H₃ClO	Furan,3-chloro	fur3cl
1421	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1422	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1423	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1424	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1425	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1426	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1427	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1428	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1429	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1430	C₄H₈O₂	Butanoic acid	bua
1431	C₆H₅CH₂	benzyl radical	benzyl
1432	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1433	C₆H₅CH₃	toluene	toluene
1434	C₇H₈	cycloheptatriene	cht
1435	C₇H₈	Norbornadiene	norbor
1436	C₇H₈	Quadricyclane	qucy
1437	C₇H₁₂	Norbornane	nor
1438	C₇H₁₄	cycloheptane	c7h14
1439	C₇H₁₆	2-methylhexane	2mhex
1440	C₇H₁₆	3-methylhexane	hex3m
1441	C₇H₁₆	heptane	heptane
1442	CH(CN)₃	tricyanomethane	mecn3
1443	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1444	C₆H₇N	2-Methylpyridine	mp
1445	C₆H₅NH₂	aniline	aniline
1446	C₆H₁₃N	2-Methylpiperidine	pip2m
1447	C₆H₁₃N	cyclohexanamine	cham
1448	C₆H₁₅N	triethylamine	tea
1449	N₂O₅	Dinitrogen pentoxide	n2o5
1450	C₄H₂O₃	Maleic Anhydride	malan
1451	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1452	C₆H₅O	phenoxy radical	phenoxy
1453	C₅H₅NO	2(1H)-Pyridinone	c72762006
1454	C₅H₅NO	2(3H)-Pyridinone	c9000048
1455	C₅H₅NO	2(5H)-Pyridinone	c9000037
1456	C₅H₅NO	2-Pyridinol	c109104
1457	C₅H₅NO	3(2H)-Pyridinone	c9000004
1458	C₅H₅NO	3(4H)-Pyridinone	c9000026
1459	C₅H₅NO	3(6H)-Pyridinone	c9000015
1460	C₅H₅NO	3-Pyridinol	c109002
1461	C₅H₅NO	4(1H)-Pryidinone	c9000060
1462	C₅H₅NO	4(3H)-Pryidinone	c9000059
1463	C₅H₅NO	4-Pyridinol	c626642
1464	C₆H₅OH	phenol	phenol
1465	C₆H₆O	2,4-Cyclohexadienone	c24599573
1466	C₆H₆O	2,5-Cyclohexadienone	c5664335
1467	C₆H₅SH	Benzenethiol	phsh
1468	HO₂CCHNH₂CH₂OH	Serine	serine
1469	C₅H₈O₂	Acetylacetone	acac
1470	C₄H₈O₂S	Sulfolane	sulfolane
1471	C₇H₁₀	Norbornene	norbornene
1472	CH(C₂H₃)₃	trivinyl methane	tvm
1473	C₆H₁₀O	cyclohexanone	chexo
1474	C₆H₁₂O	hexanal	c6h12o
1475	C₃H₇OC₃H₇	di-n-propyl ether	propr
1476	F₂CCCF₂	tetrafluoroallene	pfa
1477	CF₃COO^-	trifluoro acetate anion	cf3coo-
1478	CF₃COF	trifluoroacetyl fluoride	cf3cof
1479	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1480	PF₆	Hexafluorophosphate neutral	pf6
1481	PF₆^-	Hexafluorophosphate ion	pf6-
1482	SF₆	Sulfur Hexafluoride	sf6
1483	SeF₆	Selenium hexafluoride	sef6
1484	SF₅Cl	sulfur chloropentafluoride	sf5cl
1485	CF₃CHF₂	pentafluoroethane	cf3chf2
1486	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1487	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1488	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1489	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1490	C₆H₅F	Fluorobenzene	bzf
1491	C₆H₅Cl	chlorobenzene	bzcl
1492	C₆H₅Br	bromobenzene	bzbr
1493	C₈H₆	Calicene	calicene
1494	C₆H₅CCH	phenylacetylene	phac
1495	C₈H₆	benzocyclobutadiene	bcbd
1496	C₈H₆	Pentalene	pentalene
1497	C₆H₅CHCH₂	Styrene	styrene
1498	C₈H₈	cyclooctatetraene	cot
1499	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1500	CH₃C₆H₄CH₃	meta-xylene	mxylene
1501	CH₃C₆H₄CH₃	paraxylene	pxylene
1502	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1503	C₈H₁₆	cyclooctane	cyclooct
1504	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1505	C₈H₁₈	Octane	c8h18
1506	C₆H₅CN	phenyl cyanide	phcn
1507	C₆H₁₂N₂	Triethylenediamine	ted
1508	C₄O₄^--	squarate dianion	c4o4--
1509	S₄N₄	Tetrasulfur tetranitride	s4n4
1510	S₈	Octasulfur	s8
1511	C₆H₄O₂	parabenzoquinone	pbq
1512	C₄H₄N₂O₂	Uracil	uracil
1513	C₆H₅CHO	benzaldehyde	benzal
1514	C₆H₅OCH₃	Anisole	anisole
1515	C₅H₉NO₂	Proline	proline
1516	C₆H₁₂O₂	Methyl pivalate	c598981
1517	C₆H₁₂O₂	Hexanoic acid	hexa
1518	C₄F₄	tetrafluorcyclobutadiene	c4f4
1519	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1520	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1521	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1522	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1523	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1524	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1525	C₂F₆	hexafluoroethane	c2f6
1526	C₂Cl₆	hexachloroethane	c2cl6
1527	IF₇	Iodine heptafluoride	if7
1528	C₆H₄F₂	metadifluorobenzene	mdfb
1529	C₆H₄F₂	orthodifluorobenzene	odfb
1530	C₆H₄F₂	1,4-difluorobenzene	pdfb
1531	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1532	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1533	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1534	C₆H₅NO	nitrosobenzene	bzno
1535	C₉H₈	Indene	indene
1536	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1537	C₉H₁₂	n-propyl benzene	prbz
1538	C₉H₂₀	Nonane	nonane
1539	C(CN)₄	tetracyanomethane	c5n4
1540	C₅H₄N₄	purine	purine
1541	C₈H₇N	Indole	indole
1542	C₃H₃N₃O₃	cyanuric acid	cyanuric
1543	C₆H₅NO₂	Nitrobenzene	c6h5no2
1544	C₆H₅COOH	benzoic acid	benzo
1545	CH₃COC₆H₅	acetophenone	acph
1546	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1547	C₃F₆	hexafluoropropene	c3f6
1548	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1549	C₈H₁₈O	1-Octanol	octanol
1550	C₁₀H₈	Azulene	azu
1551	C₁₀H₈	naphthalene	naph
1552	C₁₀H₁₀	bullvalene	bullv
1553	C₁₀H₁₆	adamantane	adamantane
1554	C₆N₄	Tetracyanoethylene	tcne
1555	C₆N₄^-	tetracyanoethylene anion	tcne-
1556	C₁₀H₂₂	Decane	decane
1557	C₄F₆	perfluorobutadiene	c4f6
1558	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1559	C₃F₈	perfluoropropane	c3f8
1560	Fe(CO)₅	Iron pentacarbonyl	ipc
1561	Fe(C₅H₅)₂	ferrocene	fecp2
1562	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1563	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1564	C₁₂H₈	Acenaphthylene	acenaph
1565	C₁₂H₈	biphenylene	biph
1566	C₁₂H₁₀	biphenyl	biphenyl
1567	C₁₂H₁₀	Heptalene	heptalene
1568	C₆H₁₂O₆	Inositol	inositol
1569	C₆F₆	hexafluorobenzene	c6f6
1570	S₂F₁₀	disulphur decafluoride	s2f10
1571	C₁₃H₁₀	Fluorene	fluorene
1572	C₁₄H₁₀	Anthracene	anth
1573	C₁₄H₁₀	Phenanthrene	phenanthrene
1574	C₁₄H₁₄	Bibenzyl	bibenzyl
1575	C₁₂H₁₀N₂	azobenzene	azobenzene
1576	C₆H₅COC₆H₅	benzophenone	benzophenone
1577	C₁₆H₁₀	Pyrene	pyrene
1578	C₁₈H₁₂	Tetracene	tetracene
1579	C₁₉H₁₆	Triphenylmethane	tpm
1580	C₂₄H₁₂	Coronene	coronene
1581	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