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

List of which calculations are completed at QCISD(T) /6-311G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	K	Potassium atom	²S	K_h
19	Cu	Copper atom	²S	K_h
20	LiH	Lithium Hydride	¹Σ	C_∞v
21	LiH⁺	lithium hydride cation	²Σ	C_∞v
22	NaH	sodium hydride	¹Σ	C_∞v
23	KH	Potassium hydride	¹Σ	C_∞v
24	CuH	Copper monohydride	¹Σ	C_∞v
25	Be	Beryllium atom	¹S	K_h
26	Be⁺	Beryllium atom cation	²S	K_h
27	Mg	Magnesium atom	¹S	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	Ca	Calcium atom	¹S	K_h
30	Zn	Zinc atom	¹S	K_h
31	BeH	beryllium monohydride	²Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	CaH	Calcium monohydride	²Σ	C_∞v
34	ZnH⁺	Zinc, protonated
35	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	AlH	aluminum monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂	boron dihydride	²A₁	C_2v
54	AlH₂	aluminum dihydride	²A₁	C_2v
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	BH₄	borohydride	²B₂	C_2v
63	BH₄^-	borohydride anion	¹A₁	T_d
64	C	Carbon atom	³P₀	K_h
65	C	Carbon atom	³P₁	K_h
66	C^-	Carbon atom anion	²D	K_h
67	C⁺	Carbon atom cation	²P	K_h
68	Si	Silicon atom	³P	K_h
69	Si	Silicon atom	¹S	K_h
70	Si^-	Silicon atom anion	⁴S	K_h
71	Si⁺	Silicon atom cation	²P	K_h
72	Ge	Germanium atom	³P	K_h
73	Ge^-	Germanium anion	⁴S	K_h
74	Ge⁺	Germanium cation	²P	K_h
75	CH	Methylidyne	²Π_1/2	C_∞v
76	SiH	Silylidyne	²Π	C_∞v
77	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
78	GeH	germylidene	²Π	C_∞v
79	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
80	CH₂	Methylene	³B₁	C_2v
81	CH₂	Methylene	³Σ_G	D_∞h
82	CH₂^-	methylene anion	²B₁	C_2v
83	CH₂⁺	methylene cation	²A₁	C_2v
84	CH₂⁺	methylene cation	²Π	D_∞h
85	SiH₂	silicon dihydride	¹A₁	C_2v
86	SiH₂	silicon dihydride	³B₁	C_2v
87	GeH₂	germylene	¹A₁	C_2v
88	CH₃	Methyl radical	²A₁	D_3h
89	SiH₃	Silyl radical	²A₁	C_3v
90	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
91	GeH₃	Germyl radical	²A₁	C_3v
92	GeH₃⁺	germyl cation	¹A₁^'	D_3h
93	CH₄	Methane	¹A₁	T_d
94	CH₄^-	Methane anion	²A₁	T_d
95	CH₄^-	Methane anion	²A₁	C_3v
96	SiH₂D₂	silane-d2
97	SiH₄	Silane	¹A₁	T_d
98	GeH₄	Germane	¹A₁	T_d
99	SiH₅⁺	Silane, protonated
100	N	Nitrogen atom	⁴S	K_h
101	N⁺	Nitrogen atom cation	³P	K_h
102	P	Phosphorus atom	⁴S	K_h
103	V⁺	Vanadium atom cation	⁵D	K_h
104	As	Arsenic atomic	⁴S	K_h
105	As^-	Arsenic anion	³P	K_h
106	As⁺	Arsenic cation	³P	K_h
107	NH	Imidogen	³Σ^-	C_∞v
108	PH	phosphorus monohydride	³Σ^-	C_∞v
109	AsH	Arsenic monohydride	³Σ	C_∞v
110	ND₂	Amidogen-d2	²B₁	C_2v
111	NH₂	Amino radical	²B₁	C_2v
112	NH₂⁺	Amino cation	³B₁	C_2v
113	NH₂⁺	Amino cation	¹A₁	C_2v
114	PH₂	Phosphino radical	²B₁	C_2v
115	AsH₂	Arsenic dihydride	²A₁	C_2v
116	ND₃	Ammonia-d3	¹A₁	C_3v
117	NH₃	Ammonia	¹A₁	C_3v
118	NH₃^-	Ammonia anion	²A₁	C_3v
119	PH₃	Phosphine	¹A₁	C_3v
120	PH₃⁺	Phosphine cation	²A₁	C_3v
121	AsH₃	Arsine	¹A₁	C_3v
122	AsH₃⁺	Arsine cation	²A₁	C_3v
123	AsH₄⁺	Arsonium
124	NH₄	Ammonium radical
125	NH₄⁺	ammonium cation	¹A₁	T_d
126	PH₄	Phosphoranyl radical
127	PH₄⁺	phosphonium cation
128	O	Oxygen atom	³S	K_h
129	O⁺	Oxygen atom cation	⁴S	K_h
130	S	Sulfur atom	³P	K_h
131	S	Sulfur atom
132	S^-	Sulfur atom anion	²P	K_h
133	S⁺	Sulfur atom cation	⁴S	K_h
134	Se	Selenium atom	³P	K_h
135	Se^-	Selenium atom anion	²P	K_h
136	Se⁺	Selenium atom cation	⁴S	K_h
137	DO	Hydroxyl-d	²Π	C_∞v
138	OH	Hydroxyl radical	²Π	C_∞v
139	OH^-	hydroxide anion	¹Σ	C_∞v
140	OH⁺	hydoxyl cation	³Σ	C_∞v
141	DS	Mercapto-d	²Π	C_∞v
142	HS	Mercapto radical	²Π	C_∞v
143	HS^-	mercapto anion	¹Σ	C_∞v
144	HS⁺	sulfur monohydride cation	³Σ	C_∞v
145	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
146	HSe	Selenium monohydride	²Π	C_∞v
147	HSe^-	selenium monohydride anion	¹Σ	C_∞v
148	HSe⁺	selenium monohydride cation	³Σ	C_∞v
149	D₂O	Deuterium oxide	¹A₁	C_2v
150	H₂O	Water	¹A₁	C_2v
151	H₂O^-	water anion	²A₁	C_2v
152	H₂O^-	water anion	²A^'	C_s
153	H₂O⁺	water cation	²B₁	C_2v
154	HDO	Water-d1	¹A₁	C_2v
155	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
156	H₂S	Hydrogen sulfide	¹A₁	C_2v
157	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
158	H₂Se	Hydrogen selenide	¹A₁	C_2v
159	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
160	H₃O⁺	hydronium cation	¹A₁	C_3v
161	H₃S⁺	Sulfonium cation	¹A₁	C_3v
162	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
163	F	Fluorine atom	²P	K_h
164	F^-	Fluorine atom anion	¹S	K_h
165	F⁺	Fluorine atom cation	³S	K_h
166	F⁺	Fluorine atom cation	¹D	K_h
167	Cl	Chlorine atom	²P	K_h
168	Cl^-	Chlorine atom anion	¹S	K_h
169	Cl⁺	Chlorine atom cation	³P	K_h
170	Cl⁺	Chlorine atom cation	¹D	K_h
171	Br	Bromine atom	²P	K_h
172	Br^-	Bromine atom anion	¹S	K_h
173	Br⁺	Bromine atom cation	³P	K_h
174	I	Iodine atom	²P	K_h
175	DF	Hydrofluoric acid-d	¹Σ	C_∞v
176	HF	Hydrogen fluoride	¹Σ	C_∞v
177	HF^-	hydrogen fluoride anion	²Σ	C_∞v
178	HF⁺	hydrogen fluoride cation	²Π	C_∞v
179	DCl	Hydrochloric acid-d	¹Σ	C_∞v
180	HCl	Hydrogen chloride	¹Σ	C_∞v
181	HCl^-	hydrogen chloride anion	²Σ	C_∞v
182	HCl⁺	hydrogen chloride cation	²Π	C_∞v
183	HBr	hydrogen bromide	¹Σ	C_∞v
184	HBr^-	hydrogen bromide anion	²Σ	C_∞v
185	HBr⁺	hydrogen bromide cation	²Π	C_∞v
186	HI	Hydrogen iodide	¹Σ	C_∞v
187	HI⁺	Hydrogen iodide cation
188	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
189	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
190	H₂I⁺	Iodonium
191	Ne	Neon atom	¹S	K_h
192	Ne	Neon atom
193	Ne⁺	Neon atom cation	²P	K_h
194	Ar	Argon atom	¹S	K_h
195	Kr	Krypton atom	¹S	K_h
196	Kr⁺	Krypton cation	²P	K_h
197	HeLi⁺	Helium Lithium cation
198	ArH⁺	Argon hydride cation	¹Σ	C_∞v
199	KrH⁺	Protonated Krypton	¹Σ	C_∞v
200	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
201	Li₂	Lithium diatomic	¹Σ_g	D_∞v
202	NaLi	lithium sodium	¹Σ	C_∞v
203	Na₂	Sodium diatomic	¹Σ_g	D_∞h
204	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
205	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
206	NaK⁺	Sodium Potassium diatomic cation		1
207	K₂	Potassium diatomic	¹Σ_g	D_∞h
208	BeMg	Beryllium Magnesium	¹Σ	C_∞v
209	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
210	LiAl	Lithium Aluminum
211	NaAl	Sodium aluminum	¹Σ	C_∞v
212	BAl	Boron Aluminum	³Σ	C_∞v
213	Al₂	Aluminum diatomic	³Σ_g	D_∞h
214	BGa	Boron Gallium	³Σ	C_∞v
215	AlGa	Aluminum Gallium	³Σ	C_∞v
216	AlGa	Aluminum Gallium	¹Σ	C_∞v
217	HBBH	Diborane(2)	³Σ_G	D_∞h
218	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
219	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
220	B₂H₆	Diborane	¹A_g	D_2h
221	B₂H₆⁺	Diborane cation
222	CaC	Calcium monocarbide
223	AlC	Aluminum carbide	⁴Σ	C_∞v
224	BSi	Boron silicide	⁴Σ	C_∞v
225	BSi	Boron silicide	²Σ	C_∞v
226	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
227	Si₂	Silicon diatomic	³Σ_g	D_∞h
228	GeC	Germanium monocarbide	¹Σ	C_∞v
229	SiGe	Silicon Germanium
230	C₂H	Ethynyl radical	²Σ	C_∞v
231	C₂H^-	Ethynyl anion	¹Σ	C_∞v
232	C₂H₂	Acetylene	¹Σ_g	D_∞h
233	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
234	C₂H₂⁺	acetylene cation
235	H₂CC^-	vinylidene anion
236	HCCH^-	acetylene anion
237	HCCH^-	acetylene anion
238	Si₂H₂	disilyne
239	Si₂H₂	disilyne
240	Si₂H₂	disilyne
241	Si₂H₂	disilyne
242	CH₃Li	methyl lithium	¹A₁	C_3v
243	CuCH₃	monomethyl copper	¹A₁	C_3v
244	CH₂BH	methyleneborane	¹A₁	C_2v
245	C₂H₃	vinyl	²A^'	C_s
246	C₂H₃^-	vinyl anion	¹A^'	C_s
247	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
248	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
249	C₂H₄	Ethylene	¹A_g	D_2h
250	C₂H₄⁺	Ethylene cation	²B₃	D₂
251	Si₂H₄	Disilene
252	Si₂H₄	Disilene
253	Si₂H₄	Disilene
254	CH₃BH₂	methylborane	¹A^'	C_s
255	C₂H₅	Ethyl radical	²A^'	C_s
256	C₂H₆	Ethane	¹A_1g	D_3d
257	CH₃SiH₃	methyl silane	¹A₁	C₃
258	Si₂H₆	disilane	¹E_u	D_3d
259	LiN	Lithium Nitride	³Σ	C_∞v
260	LiP	Lithium monophosphide
261	LiP	Lithium monophosphide
262	MgN	Magnesium Nitride
263	MgN	Magnesium Nitride
264	BP	Boron monophosphide	³Π	C_∞v
265	BP	Boron monophosphide	¹Σ	C_∞v
266	GaP	Gallium monophosphide	³Σ	C_∞v
267	GaP	Gallium monophosphide	¹Σ	C_∞v
268	GaAs	Gallium arsenide	³Π
269	GaAs	Gallium arsenide	¹Σ
270	CN	Cyano radical	²Σ	C_∞v
271	CP	Carbon monophosphide	²Σ	C_∞v
272	SiN	Silicon nitride	²Σ	C_∞v
273	SiP	Silicon monophosphide	²Π	C_∞v
274	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
275	N₂	Nitrogen diatomic
276	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
277	PN	Phosphorus mononitride	¹Σ	C_∞v
278	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
279	HCN	Hydrogen cyanide	¹Σ	C_∞v
280	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
281	HNC⁺	hydrogen isocyanide cation
282	HCP	Phosphaethyne	¹Σ	C_∞v
283	HCP⁺	Phosphaethyne cation
284	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
285	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
286	LiNH₂	lithium amide
287	HBNH	Boranimine	¹Σ	C_∞v
288	H₂NN	Isodiazene
289	N₂H₂	(E)-diazene	¹A_g	C_2h
290	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
291	CH₂NH	Methanimine	¹A^'	C_s
292	CH₂NH⁺	Methanimine cation
293	CHNH₂	aminomethylene
294	CHNH₂⁺	Aminocarbene cation
295	CH₂PH	Phosphaethene	¹A^'	C_s
296	BH₂NH₂	Boranamine
297	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
298	N₂H₄	Hydrazine	¹A	C₂
299	P₂H₄	Diphosphine	¹A	C₂
300	CH₃NH₂	methyl amine	¹A^'	C_s
301	CH₃PH₂	Methyl phosphine	¹A^'	C_s
302	SiH₃NH₂	Silane, amino
303	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
304	BH₃PH₃	borane phosphine
305	BH₃NH₃	borane ammonia	¹A₁	C_3v
306	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
307	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
308	N₂H₇⁺	ammonia ammonium dimer
309	LiO	lithium oxide	²Σ	C_∞v
310	NaO	sodium monoxide	²Σ	C_∞v
311	LiSe	Lithium monoselenide
312	BeO	beryllium oxide	¹Σ	C_∞v
313	BeS	beryllium sulfide	¹Σ	C_∞v
314	MgO	magnesium oxide	¹Σ⁺	C_∞v
315	CaO	Calcium monoxide	¹Σ	C_∞v
316	MgS	magnesium sulfide	¹Σ	C_∞v
317	CaS	Calcium sulfide	¹Σ	C_∞v
318	BO	boron monoxide	²Σ	C_∞v
319	AlO	Aluminum monoxide	²Σ	C_∞v
320	BS	boron sulfide	²Σ	C_∞v
321	AlS	Aluminum sulfide	²Σ	C_∞v
322	GaO	Gallium monoxide	²Σ	C_∞v
323	GaS	Gallium monosulfide
324	CO	Carbon monoxide	¹Σ	C_∞v
325	CO^-	carbon monoxide anion	²Π	C_∞v
326	CO⁺	carbon monoxide cation	²Σ	C_∞v
327	CS	carbon monosulfide	¹Σ	C_∞v
328	SiO	Silicon monoxide	¹Σ	C_∞v
329	SiS	silicon monosulfide	¹Σ	C_∞v
330	CSe	Carbon monoselenide	¹Σ	C_∞v
331	GeO	Germanium monoxide	¹Σ	C_∞v
332	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
333	GeS	Germanium monosulfide	¹Σ	C_∞v
334	SiSe	Silicon Monoselenide
335	SiSe⁺	Silicon Monoselenide cation
336	GeSe	Germanium monoselenide
337	NO	Nitric oxide	²Π	C_∞v
338	NO^-	nitric oxide anion	³Σ	C_∞v
339	NO⁺	nitric oxide cation	¹Σ	C_∞v
340	NS	Mononitrogen monosulfide	²Π	C_∞v
341	PO	Phosphorus monoxide	²Π	C_∞v
342	PS	phosphorus sulfide	²Σ	C_∞v
343	NSe	Nitrogen monoselenide	²Π	C_∞v
344	AsS	Arsenic monosulfide	²Π	C_∞v
345	PSe	Phosphorus monoselenide	²Π	C_∞v
346	AsSe	Arsenic monoselenide	²Π	C_∞v
347	O₂	Oxygen diatomic	³Σ_g	D_∞h
348	O₂^-	oxygen diatomic anion	²Π	D_∞h
349	O₂^--	dioxygen dianion
350	SO	Sulfur monoxide	³Σ	C_∞v
351	SO	Sulfur monoxide	¹Σ	C_∞v
352	SO⁺	sulfur monoxide cation	²Π	C_∞v
353	S₂	Sulfur diatomic	³Σ_g	D_∞h
354	SeO	Selenium monoxide	³Σ	C_∞v
355	SeS	Selenium monosulfide	³Σ	C_∞v
356	Se₂	Selenium diatomic	³Σ_g	D_∞h
357	LiOH	lithium hydroxide	¹Σ	C_∞v
358	NaOH	sodium hydroxide	¹Σ	C_∞v
359	KOH	Potassium hydroxide	¹Σ	C_∞v
360	BeOH	beryllium monohydroxide	²A^'	C_s
361	MgOH	magnesium hydroxide	²A^'	C_s
362	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
363	HBO	Boron hydride oxide	¹Σ	C_∞v
364	HBS	hydrogen boron sulfide	¹Σ	C_∞v
365	COH	Hydroxymethylidyne
366	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
367	HCO	Formyl radical	²A^'	C_s
368	HCO^-	formyl anion	¹A^'	C_s
369	HCO⁺	Formyl cation	¹Σ	C_∞v
370	HNO	Nitrosyl hydride	¹A^'	C_s
371	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
372	NOH	Hydroxyimidogen	³A^"	C_s
373	NOH⁺	O-protonated nitric oxide	²A^'	C_s
374	HO₂	Hydroperoxy radical	²A^"	C_s
375	HO₂⁺	Hydroperoxy cation	³A^"	C_s
376	HSO⁺	Sulfur Monoxide, S-protonated
377	SOH	Sulfur Hydroxide
378	SOH⁺	Sulfur Monoxide, protonated
379	H₂CO	Formaldehyde	¹A₁	C_2v
380	H₂CO^-	formaldehyde anion	²A^'	C_s
381	H₂CO^-	formaldehyde anion
382	H₂CO⁺	formaldehyde cation	²B₂	C_2v
383	H₂CS	Thioformaldehyde	¹A₁	C_2v
384	H₂CS^-	thioformaldehyde anion
385	H₂CS^-	thioformaldehyde anion
386	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
387	H₂CSe	Selenoformaldehyde
388	H₂NO	nitroxide	²B₁	C_2v
389	H₂NO	nitroxide	²A^'	C_s
390	H₂O₂	Hydrogen peroxide	¹A	C₂
391	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
392	H₂OO	water oxide
393	HOSH	hydrogen thioperoxide
394	H₂S₂	Disulfane	¹A	C₂
395	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
396	H₂Se₂	hydrogen diselenide
397	CH₂OH	Hydroxymethyl radical	²A	C₁
398	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
399	CH₃O^-	methoxy anion	¹A₁	C_3v
400	CH₃O⁺	Methoxy cation	³A₁	C_3v
401	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
402	NH₂OH	hydroxylamine	¹A^'	C_s
403	NH₂OH⁺	Hydroxylamine cation
404	NH₂SH	Thiohydroxylamine
405	NH₂SH	Thiohydroxylamine
406	NH₃S	sulfidoazane
407	CH₃OH	Methyl alcohol	¹A^'	C_s
408	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
409	CH₃SH	Methanethiol	¹A^'	C_s
410	CH₃SH⁺	Methanethiol cation	²A^"	C_s
411	SiH₃OH	silanol
412	NH₂OH₂⁺	protonated hydroxylamine
413	NH₃OH⁺	N-protonated hydroxylamine
414	H₂OH₂O	water dimer	¹A^'	C_s
415	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
416	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
417	LiF	lithium fluoride	¹Σ	C_∞v
418	LiCl	lithium chloride	¹Σ	C_∞v
419	NaF	sodium fluoride	¹Σ	C_∞v
420	NaF⁺	sodium fluoride cation	²Σ	C_∞v
421	NaCl	Sodium Chloride	¹Σ	C_∞v
422	CuF	Copper monofluoride	¹Σ	C_∞v
423	LiBr	Lithium Bromide	¹Σ	C_∞v
424	CuCl	Copper monochloride	¹Σ	C_∞v
425	NaBr	Sodium Bromide	¹Σ	C_∞v
426	LiI	Lithium Iodide
427	NaI	Sodium Iodide
428	LiF⁺	lithium fluoride cation	²Π	C_∞v
429	BeF	Beryllium monofluoride	²Σ	C_∞v
430	BeCl	beryllium monochloride	²Σ	C_∞v
431	MgF	Magnesium monofluoride	²Σ	C_∞v
432	CaF	Calcium monofluoride	²Σ	C_∞v
433	MgCl	magnesium monochloride	²Σ	C_∞v
434	CaCl	calcium monochloride	²Σ	C_∞v
435	TiCl	Titanium Monochloride	⁴Σ	C_∞v
436	ZnF	Zinc monofluoride	²Σ	C_∞v
437	CaBr	Calcium monobromide
438	BF	Boron monofluoride	¹Σ	C_∞v
439	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
440	BCl	boron monochloride	¹Σ	C_∞v
441	GaF	Gallium monofluoride	¹Σ	C_∞v
442	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
443	AlBr	Aluminum monobromide
444	GaCl	Gallium monochloride	¹Σ_G	C_∞v
445	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
446	GaBr	Gallium monobromide
447	CF	Fluoromethylidyne	²Π	C_∞v
448	CCl	carbon monochloride	²Π	C_∞v
449	SiF	silicon monofluoride	²Π	C_∞v
450	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
451	SiCl	Clorosilylidyne	²Π	C_∞v
452	CBr	Carbon monobromide	²Π	C_∞v
453	GeF	Germanium monofluoride	²Π	C_∞v
454	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
455	GeCl	Germanium monochloride	²Π	C_∞v
456	GeCl⁺	Germanium monochloride cation
457	SiBr	Silicon monobromide	²Π	C_∞v
458	SiBr⁺	Silicon monobromide cation
459	NF	nitrogen fluoride	³Σ	C_∞v
460	NCl	nitrogen monochloride	³Σ	C_∞v
461	PF	phosphorus monofluoride	³Σ	C_∞v
462	PCl	phosphorus chloride	³Σ	C_∞v
463	AsCl	Arsenic monochloride	³Σ	C_∞v
464	PBr	Phosphorus monobromide
465	FO	Oxygen monofluoride	²Π	C_∞v
466	ClO	Monochlorine monoxide	²Π	C_∞v
467	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
468	SF	Monosulfur monofluoride	²Π	C_∞v
469	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
470	SCl	sulfur monochloride	²Π	C_∞v
471	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
472	BrO	Bromine monoxide	²Π	C_∞v
473	BrO⁺	Bromine monoxide cation
474	SBr	Sulfur monobromide radical
475	SBr⁺	Sulfur monobromide cation
476	SeCl	Selenium monochloride	²Π	C_∞v
477	SeBr	Selenium monobromide
478	BrCl	Bromine monochloride	¹Σ	C_∞v
479	F₂	Fluorine diatomic	¹Σ_g	D_∞h
480	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
481	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
482	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
483	ClF⁺	clorine monofluoride cation	²Π	C_∞v
484	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
485	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
486	BrF	Bromine monofluoride	¹Σ	C_∞v
487	IF	Iodine monofluoride	¹Σ	C_∞v
488	Br₂	Bromine diatomic	¹Σ_g	D_∞h
489	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
490	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
491	ICl	Iodine monochloride	¹Σ	C_∞v
492	IBr	Iodine monobromide	¹Σ	C_∞v
493	I₂	Iodine diatomic	¹Σ_g	D_∞h
494	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
495	HCF	Fluoromethylene	¹A^'	C_s
496	HCF	Fluoromethylene	³A^"	C_s
497	HSiF	fluorosilylene
498	HSiCl	Chlorosilylene
499	HSiBr	monobromosilylene
500	HOF	Hypofluorous acid	¹A^'	C_s
501	DOCl	Hypochlorous acid-d	¹A^'	C_s
502	HOCl	hypochlorous acid	¹A^'	C_s
503	HOCl⁺	hypochlorous acid cation
504	F₂H⁺	Fluorine, protonated	¹A^'	C_s
505	ClFH⁺	Chlorine fluoride, F-protonated
506	FClH⁺	Chlorine fluoride, Cl-protonated
507	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
508	CH₂Br	bromomethyl radical
509	CH₂F	fluoromethyl radical	²A	C_s
510	CH₂F⁺	fluoromethyl cation
511	CH₂Cl⁺	chloromethyl cation
512	CH₂Cl	chloromethyl radical	²A^'	C_s
513	CH₂Cl	chloromethyl radical	²B₁	C_2v
514	NH₂Cl	chloramine	¹A^'	C_s
515	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
516	CH₃F⁺	methyl fluoride cation
517	CH₃F	Methyl fluoride	¹A₁	C_3v
518	CH₃Cl	Methyl chloride	¹A₁	C_3v
519	CH₃Cl⁺	Methyl chloride cation
520	SiH₃F	monofluorosilane	¹A₁	C_3v
521	SiH₃Cl	chlorosilane	¹A₁	C₁
522	CH₃Br	methyl bromide	¹A₁	C_3v
523	GeH₃F	monofluorogermane
524	GeH₃Cl	monochlorogermane
525	SiH₃Br	bromosilane	¹A₁	C_3v
526	CH₃I	methyl iodide	¹A₁	C_3v
527	NH₃Cl⁺	protonated monochloroammonia
528	CH₃ClH⁺	methyl chloride, protonated
529	NH₄Cl	Ammonium chloride
530	LiNe⁺	Lithium Neon cation
531	Ar₂	Argon diatomic	¹S_g	D_∞h
532	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
533	C₃	carbon trimer	¹Σ_g	D_∞h
534	C₃	carbon trimer	¹A₁	C_2v
535	SiC₂	Silicon dicarbide
536	C₃H₄	cyclopropene	¹A₁	C_2v
537	CH₂CCH₂	allene	¹A₁	D_2d
538	CH₃CCH	propyne	¹A^'	C_3v
539	C₃H₅	Allyl radical	²A₂	C_2v
540	C₃H₆	Cyclopropane	¹A₁^'	D_3h
541	CH₂CHCH₃	Propene	¹A^'	C_s
542	C₃H₇	n-Propyl radical	²A^"	C₁
543	C₃H₇⁺	cyclopropane, protonated
544	CH₃CHCH₃	Isopropyl radical	²A	C₂
545	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
546	C₃H₈	Propane	¹A₁	C_2v
547	Si₃H₈	trisilane
548	LiCN	lithium cyanide	¹Σ	C*V LiCN
549	KCN	Potassium cyanide	¹Σ	C_∞v
550	KCN	Potassium cyanide	¹Σ	C_∞v
551	KCN	Potassium cyanide	¹A^'	C_s
552	ZnCN	Zinc monocyanide	²Σ	C_∞v
553	ZnNC	Zinc isocyanide	²Σ	C_∞v
554	AlCN	Aluminum monocyanide
555	AlNC	Aluminum isocyanide
556	CNN	Diazocarbene
557	N₃	azide radical	²Π_g	D_∞h
558	N₃⁺	azide cation	³Σ_g	D_∞h
559	N₃⁺	azide cation	³Σ	C_∞v
560	HN₃	hydrogen azide	¹A^'	C_s
561	HN₃⁺	Hydrazoic acid cation
562	HNCNH	diiminomethane	¹A	C₂
563	HNNNH⁺	1,2-Triazadienium
564	NH₂NN⁺	hydrazoic acid, protonated
565	CH₃CN	Acetonitrile	¹A₁	C_3v
566	CH₃CN^-	acetonitrile anion	²E	C_3v
567	CH₃CN^-	acetonitrile anion	²A^'	C_s
568	CHNCH₂	2H-Azirine
569	CHNHCH	1H-Azirine
570	H₂CCNH	Ethenimine
571	H₂CNCH	methyleneaminomethylene
572	HCCNH₂	Ethynamine
573	HCNCH₂⁺	2H-Azirine cation
574	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
575	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
576	NH₂CNH⁺	cyanamide, cn protonated
577	NH₃CN⁺	cyanamide, amine protonated
578	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
579	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
580	CH₃CH₂NH₂	Ethylamine
581	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
582	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
583	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
584	Li₂O	dilithium oxide	¹Σ_g	D_∞h
585	Na₂O	disodium monoxide	¹Σ_g	Linear
586	Na₂S	Sodium sulfide
587	Na₂S	Sodium sulfide
588	LiO₂	Lithium dioxide
589	NaO₂	Sodium superoxide
590	NCO	isocyanato radical	²Π	C_∞v
591	N₂O	Nitrous oxide	¹Σ	C_∞v
592	N₂O^-	Nitrous oxide anion	²A^'	C_s
593	CO₂	Carbon dioxide	¹Σ_g	D_∞h
594	OCS	Carbonyl sulfide	¹Σ	C_∞v
595	CS₂	Carbon disulfide	¹Σ_g	D_∞h
596	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
597	OCSe	Carbonyl selenide	¹Σ	C_∞v
598	SCSe	Carbon sulfide selenide
599	NO₂	Nitrogen dioxide	²A₁	C_2v
600	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
601	NSO	sulfinyl amidogen
602	SNO	Nitrogen oxide sulfide
603	O₃	Ozone	¹A₁	C_s
604	SO₂	Sulfur dioxide	¹A₁	C_2v
605	SSO	Disulfur monoxide	¹A^'	C_s
606	S₃	Sulfur trimer	¹A₁	C_2v
607	S₃	Sulfur trimer
608	SeO₂	Selenium dioxide	¹A₁	C_2v
609	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
610	HCCO	ketenyl radical	²Π	C_∞v
611	HCCO	ketenyl radical	²A^"	C_s
612	HCNO	fulminic acid	¹Σ	C_∞v
613	HNCS	Isothiocyanic acid
614	HSCN	thiocyanic acid	¹A^'	C_s
615	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
616	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
617	HOCO	Hydrocarboxyl radical	¹A^'	cis
618	HOCO	Hydrocarboxyl radical	¹A^'	trans
619	O₃H⁺	protonated ozone	¹A^'	C_s
620	O₃H⁺	protonated ozone
621	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
622	C₂H₂O	Oxirene	¹A₁	C_2v
623	CH₂CO	Ketene	¹A₁	C_2v
624	CH₂CS	Thioketene
625	Be(OH)₂	Beryllium hydroxide
626	Be(OH)₂	Beryllium hydroxide
627	NH₂NO	Nitrosamide	¹A	C₁
628	H₂COO	Dioxymethyl radical	²A^'	C_s
629	H₂COO⁺	dioxymethyl cation	²A^'	C_s
630	HCOOH	Formic acid	¹A^'	C_s
631	HCOOH	Formic acid
632	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
633	BH₃CO	Borane carbonyl	¹A₁	C_3v
634	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
635	CH₂COH⁺	ketene, protonated
636	CH₂NOH	formaldoxime	¹A^'	C_s
637	CH₃NO	nitrosomethane	¹A^'	C_s
638	CNOH₃	1,2-oxaziridine	¹A	C₁
639	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
640	CHSNH₂	thioformamide
641	NHCHSH	Methanimidothioic acid
642	C₂H₄O	Ethylene oxide	¹A₁	C_2v
643	C₂H₄O⁺	ethylene oxide cation
644	CH₃CHO	Acetaldehyde	¹A^'	C_s
645	CH₃CHO⁺	acetaldehyde cation
646	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
647	C₂H₄S	Thiirane	¹A₁	C_2v
648	CH₂CHSH	Ethenethiol
649	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
650	NH₂CHOH⁺	Formamide, O-protonated
651	CH₃SSH	Hydrogen methyl disulfide
652	HSCH₂SH	Methanedithiol
653	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
654	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
655	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
656	NH₂CH₂OH	aminomethanol
657	CH₃CH₂SH	ethanethiol	¹A^'	C_s
658	CH₃CH₂SH	ethanethiol	¹A	C₁
659	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
660	CH₃SCH₃⁺	dimethyl sulfide cation
661	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
662	CuF₂	Copper difluoride	²Π_g	D_∞h
663	CNF	iso cyanogen fluoride	¹Σ	C_∞v
664	BrCN	Cyanogen bromide	¹Σ	C_∞v
665	ICN	Cyanogen iodide	¹Σ	C_∞v
666	FBO	Boron monofluoride monoxide
667	BeBr₂	Beryllium bromide
668	CaBr₂	Calcium dibromide
669	CaF₂	Calcium difluoride	¹Σ_g	C_2v
670	BF₂	Boron difluoride radical	²A₁	C_2v
671	FNO	Nitrosyl fluoride	¹A^'	C_s
672	ClNO	Nitrosyl chloride	¹A^'	C_s
673	FNS	Thionitrosyl fluoride	¹A^'	C_s
674	FSN	Thiazyl fluoride	¹A^'	C_s
675	OPCl	Phosphorus oxychloride
676	CF₂	Difluoromethylene	¹A₁	D_∞h
677	CFCl	chlorofluoromethylene	¹A^'	C_s
678	SiF₂	Silicon difluoride	¹A₁	C_2v
679	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
680	GeCl₂	Germanium dichloride	¹A₁	C_2v
681	CBr₂	dibromomethylene	¹A₁	C_2v
682	CBr₂	dibromomethylene	³B₁	C_2v
683	FOO⁺	Fluorine dioxide cation
684	OClO	Chlorine dioxide	²B₁	D_∞h
685	OClO^-	Chlorine dioxide anion	¹A^'	C_s
686	ClSO	Sulfur chloride oxide	²A^"	C_s
687	BrOO	Bromine dioxide
688	PF₂	Phosphorus difluoride
689	PF₂⁺	Phosphorus difluoride cation
690	FClO	chlorosyl fluoride	¹A^'	C_s
691	ClOF	Chlorine hypofluorite	¹A^'	C_s
692	SF₂	sulfur difluoride	¹A₁	C_2v
693	SeF₂	Selenium difluoride
694	SeCl₂	Selenium Dichloride
695	SBr₂	Sulfur dibromide
696	SeBr₂	Selenium dibromide
697	Br₃^-	tribromide anion
698	SFCl	Sulfur chloride fluoride
699	HCCF	Fluoroacetylene	¹Σ	C_∞v
700	HCCBr	bromoacetylene	¹Σ	C_∞v
701	CHCl₂	dichloromethyl radical	²B₁	C_2v
702	CHCl₂	dichloromethyl radical	²A^'	C_s
703	CHF₂	difluoromethyl radical	²A	C_s
704	CHF₂⁺	difluoromethyl cation
705	CHFCl	Chlorofluoromethyl radical
706	CHFCl⁺	Chlorofluoromethyl cation
707	CHCl₂⁺	dichloromethyl cation
708	CHBr₂	dibromomethyl radical
709	NHF₂	difluoramine
710	NHCl₂	dichloroamine
711	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
712	SiH₂F₂	difluorosilane
713	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
714	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
715	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
716	CH₂FI	fluoroiodomethane
717	CH₂Br₂	dibromomethane	¹A₁	C_2v
718	CH₂I₂	Diiodomethane
719	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
720	CH₃MgBr	Methyl Magnesium Bromide
721	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
722	CH₂FOH	fluoromethanol
723	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
724	CHClCH₃	1-chloroethyl radical	²A	C₁
725	C₂H₅Br	Ethyl bromide	¹A^'	C_s
726	C₂H₅I	Ethyl iodide
727	C₄	Carbon tetramer	³Σ_g	D_∞h
728	C₄	Carbon tetramer
729	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
730	C₄H₄	Tetrahedrane
731	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
732	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
733	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
734	C₂N₂	Cyanogen	¹Σ_g	D_∞h
735	As₄	Arsenic tetramer	¹A₁	T_d
736	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
737	H₂CNCN	cyanamide, methylene
738	HNCCNH	Ethenediimine
739	CH₃N₃	methyl azide	¹A^'	C_s
740	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
741	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
742	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
743	C₂H₅CN	ethyl cyanide	¹A^'	C_s
744	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
745	H₂NCHCHNH₂	diaminoethylene
746	CH₇N₃	triaminomethane
747	C₄H₈	cyclobutane	¹A₁	D_2d
748	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
749	N(SiH₃)₃	trisilylamine
750	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
751	(CH₃)₃NH⁺	protonated trimethyl amine
752	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
753	Na₂O₂	disodium dioxide
754	K₂O₂	dipotassium dioxide
755	C₃O	Tricarbon monoxide	¹Σ	C_∞v
756	ONNO	NO dimer	¹A_g	trans C2H
757	ONNO	NO dimer	¹A₁	cis C2V
758	S₂N₂	Disulfur dinitride	¹A_G	D_2h
759	CS₃^--	Carbonotrithioate
760	NO₃^-	nitrate anion	¹A₁^'	D_3h
761	SO₃	Sulfur trioxide	¹A₁^'	D_3h
762	SO₃^--	Sulfate dianion
763	S₄	Sulfur tetramer
764	S₄	Sulfur tetramer
765	S₄	Sulfur tetramer
766	HNO₃	Nitric acid	¹A^'	C_s
767	NH₂NO₂	nitramide	¹A^'	C_s
768	C₃H₂O	Propadienal
769	C₃H₂O	Propadienal
770	C₂H₂O₂	Ethanedial	¹A_g	C_2h
771	C₂H₃NO	Nitrosoethylene
772	CH₃NCO	methylisocyante
773	HOCH₂CN	cyanomethanol
774	CH₃NO₂	Methane, nitro-	¹A^'	C_s
775	H₃AlO₃	Aluminum hydroxide
776	CH₂CHCHO	Acrolein	¹A^'	C_s
777	CH₂CHCHO	Acrolein
778	NH₂CONH₂	Urea	¹A₁	C_2v
779	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
780	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
781	CH₃COCH₂	Acetonyl radical	²A^"	C_s
782	CH₂C(OH)NH₂	1-amino vinyl alchohol
783	CH₃C(OH)=NH	Ethaninidic acid
784	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
785	HCONHCH₃	N-methylformamide	¹A^'	CS cis
786	HCONHCH₃	N-methylformamide	¹A^'	CS trans
787	CH₃CSNH₂	Ethanethioamide
788	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
789	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
790	C₃H₅OH	Cyclopropanol	¹A	C₁
791	C₃H₆O	Acetone enol	¹A^'	C_s
792	C₃H₆O	Oxetane	¹A₁	C_2v
793	C₃H₆O	Oxetane	¹A^'	C_s
794	CH₃CH₂CHO	Propanal	¹A^'	C_s
795	C₃H₇OH	1-Propanol
796	Li₂F₂	Lithium fluoride dimer
797	FNO₂	Nitryl fluoride	¹A₁	C_2v
798	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
799	ClONO	chlorine nitrite	¹A^'	CS cis
800	CF₂O	Carbonic difluoride	¹A₁	C_2v
801	CF₂O⁺	Carbonic difluoride cation
802	BF₃	Borane, trifluoro-	¹A^'	D_3h
803	BF₃⁺	boron trifluoride cation
804	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
805	BClF₂	Chlorodifluoroborane
806	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
807	BCl₃⁺	Boron Trichloride cation
808	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
809	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
810	CF₂Cl	difluorochloromethyl radical
811	SiF₃	Silicon trifluoride radical	²A₁	C_3v
812	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
813	CFCl₂	dichlorofluoromethyl radical
814	CBr₃	tribromomethyl radical
815	ClO₂F	Chloryl fluoride	¹A^'	C_s
816	ClOOCl	Dichlorine dioxide	¹A	C₂
817	SOCl₂	thionyl chloride	¹A^'	C_s
818	SSCl₂	Thiothionyl chloride
819	NF₃	Nitrogen trifluoride	¹A₁	C_3v
820	NCl₃	nitrogen trichloride	¹A₁	C_3v
821	AsCl₃	Arsenous trichloride	¹A₁	C_3v
822	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
823	NI₃	Nitrogen triiodide
824	PI₃	Phosphorus triiodide
825	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
826	ClF₃	Chlorine trifluoride	¹A₁	C_2v
827	HClO₃	Chloric Acid	¹A^'	C_s
828	HClO₃	Chloric Acid	¹A	C₁
829	CHF₃	Methane, trifluoro-	¹A₁	C_3v
830	SiHF₃	trifluorosilane
831	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
832	CHFClBr	fluorochlorobromomethane	¹A	C₁
833	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
834	CHBr₂F	dibromofluoromethane
835	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
836	AsF₃H⁺	Arsenic trifluoride, protonated
837	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
838	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
839	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
840	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
841	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
842	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
843	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
844	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
845	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
846	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
847	CH₂BrCH₂Cl	1-bromo-2-chloroethane
848	CH₂BrCH₂Cl	1-bromo-2-chloroethane
849	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
850	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
851	CH₂CHCH₂F	Allyl Fluoride
852	CH₂CHCH₂F	Allyl Fluoride
853	CH₃CHCHF	trans-1-Fluoro-1-propene
854	CH₂FCH₂OH	2-fluoroethanol
855	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
856	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
857	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
858	CH₂FCH₂CH₃	1-Fluoropropane
859	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
860	B₅H₉	pentaborane9
861	C₅H₄	pentatetraene
862	C₅H₆	Propellane	¹A₁	D_3h
863	C₅H₈	Bicyclo[1.1.1]pentane
864	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
865	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
866	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
867	C₄H₅N	Pyrrole	¹A₁	C_2v
868	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
869	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
870	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
871	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
872	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
873	B₂O₃	diboron trioxide
874	B₂O₃	diboron trioxide
875	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
876	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
877	CaCO₃	Calcium Carbonate	¹A₁	C_2v
878	CHOOCHO	diformyl ether
879	C₃H₃NO	Isoxazole	¹A^'	C_s
880	C₃H₃NS	Thiazole
881	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
882	C₄H₄Se	selenophene
883	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
884	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
885	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
886	CH₂CHSCHCH₂	Divinyl sulfide
887	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
888	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
889	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
890	C₄H₁₀O	Methyl propyl ether	¹A	C₁
891	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
892	C₄H₉SH	1-Butanethiol
893	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
894	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
895	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
896	GeF₄	Germanium tetrafluoride	¹A₁	T_d
897	CBrCl₂F	bromodichlorofluoromethane
898	CBr₂ClF	dibromochlorofluoromethane
899	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
900	CCl₃I	trichloroiodomethane
901	CFBr₃	fluorotribromomethane	¹A₁	C_3v
902	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
903	CBr₄	Carbon tetrabromide	¹A₁	T_d
904	SiBr₄	Silicon tetrabromide	¹A₁	T_d
905	GeBr₄	Germanium tetrabromide
906	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
907	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
908	SeF₄	Selenium tetrafluoride
909	SCl₄	Sulfur tetrachloride
910	CH₂ClCCCl	1,3-dichloropropyne
911	CHCl₂CCH	3,3-dichloropropyne
912	CHCl₂CHO	dichloroacetaldehyde
913	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
914	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
915	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
916	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
917	CH₂FCH₂CH₂F	1,3-difluoropropane
918	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
919	C₂H₂N₂O	Furazan
920	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
921	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
922	C₆H₆	Prismane
923	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
924	C₆H₆	Benzvalene	¹A₁	C_2v
925	C₆H₆	Dewar Benzene
926	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
927	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
928	C₆H₁₀	3-Hexyne	¹A₁	C_2v
929	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
930	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
931	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
932	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
933	C₃H₂O₃	vinylene carbonate
934	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
935	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
936	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
937	C₅H₆O	2H-Pyran
938	C₅H₆O	Pentadienal
939	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
940	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
941	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
942	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
943	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
944	C₄F₂	difluorobutadiyne
945	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
946	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
947	C₂ClF₃	Ethene, chlorotrifluoro-
948	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
949	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
950	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
951	C₂Br₄	tetrabromoethene
952	SiF₅^-	silicon pentafluoride anion
953	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
954	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
955	IF₅	pentafluoroiodine
956	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
957	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
958	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
959	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
960	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
961	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
962	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
963	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
964	C₄H₈O₂	Butanoic acid	¹A	C₁
965	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
966	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
967	CH(CN)₃	tricyanomethane
968	HN=C=C(CN)₂	Dicyanoketenimine
969	C₇H₁₀	Norbornene
970	F₂CCCF₂	tetrafluoroallene
971	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
972	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
973	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
974	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
975	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
976	S₄N₄	Tetrasulfur tetranitride
977	C₆H₅CHO	benzaldehyde	¹A^'	C_s
978	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
979	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
980	C₆H₄Cl₂	1,4-dichlorobenzene
981	C₆H₅NO	nitrosobenzene	¹A^'	C_s
982	C₃F₆	hexafluoropropene
983	C₈H₁₈O	1-Octanol
984	C₁₀H₈	naphthalene	¹A_g	D_2h
985	C₁₀H₁₀	bullvalene
986	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
987	S₂F₁₀	disulphur decafluoride
988	C₆H₅COC₆H₅	benzophenone	¹A	C₂

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	He^-	Helium atom anion	he-
5	HeH	Helium hydride	heh
6	Li⁺	Lithium atom cation	li+
7	Na^-	Sodium atom anion	na-
8	Na⁺	Sodium atom cation	na+
9	K^-	Potassium atom anion	k-
10	K⁺	Potassium atom cation	k+
11	Cu^-	Copper atom anion	cu-
12	Cu⁺	Copper atom cation	cu+
13	LiH^-	lithium hydride anion	lih-
14	NaH^-	sodium hydride anion	nah-
15	NaH⁺	sodium hydride cation	nah+
16	KH⁺	Potassium hydrogen cation	kh+
17	Be^-	Beryllium atom anion	be-
18	Mg^-	Magnesium atom anion	mg-
19	Ca^-	Calcium atom anion	ca-
20	Ca⁺	Calcium atom cation	ca+
21	Zn^-	Zinc atom anion	zn-
22	Zn⁺	Zinc atom cation	zn+
23	BeH^-	berylium monohydride anion	beh-
24	BeH⁺	beryllium monohydride cation	beh+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	CaH⁺	Calcium monohydride cation	cah+
28	TiH	Titanium monohydride	tih
29	ZnH	Zinc monohydride	znh
30	CaH₂	Calcium Hydride	cah2
31	ZnH₂	Zinc hydride	znh2
32	B^-	Boron atom anion	b-
33	Sc	Scandium atom	sc
34	Sc⁺	Scandium cation	sc+
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH^-	aluminum monohydride anion	alh-
38	AlH⁺	aluminum monohydride cation	alh+
39	ScH	Scandium monohydride	sch
40	BH₂^-	boron dihydride anion	bh2-
41	BH₂⁺	Boron dihydride cation	bh2+
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	GaH₃	Gallium trihydride	gah3
47	AlH₄^-	Aluminum tetrahydride anion	alh4-
48	C^-	Carbon atom anion	c-
49	Ti	Titanium atom	ti
50	Ti^-	Titanium atom anion	ti-
51	Ti⁺	Titanium atom cation	ti+
52	Sn	Tin atom	sn
53	Sn⁺	Tin cation	sn+
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH^-	silicon monohydride anion	sih-
57	SiH₂^-	silicon dihydride anion	sih2-
58	SiH₂⁺	silicon dihydride cation	sih2+
59	GeH₂^-	germylene anion	geh2-
60	CH₃^-	methyl anion	ch3-
61	CH₃⁺	methyl cation	ch3+
62	SiH₃^-	Silyl anion	sih3-
63	CD₄	methane-d4	cd4
64	CH₂D₂	methane-d2	ch2d2
65	CH₃D	methane-d	ch3d
66	CH₄⁺	Methane cation	ch4+
67	CHD₃	methane-d3	chd3
68	SiH₄⁺	Silane cation	sih4+
69	SnH₄	Stannane	snh4
70	N^-	Nitrogen atom anion	n-
71	P^-	Phosphorus atom anion	p-
72	P⁺	Phosphorus atom cation	p+
73	V	Vanadium atom	v
74	Sb	Antimony atom	sb
75	NH^-	Imidogen anion	nh-
76	NH⁺	imidogen cation	nh+
77	PH^-	phosphorus monohydride anion	ph-
78	PH⁺	phosphorus monohydride cation	ph+
79	AsH⁺	Arsenic monohydride cation	ash+
80	SbH	Antimony monohydride	sbh
81	NH₂^-	amino anion	nh2-
82	PH₂^-	Phosphino anion	ph2-
83	PH₂⁺	Phosphino cation	ph2+
84	AsH₂⁺	Arsenic dihydride cation	ash2+
85	NH₃⁺	ammonia cation	nh3+
86	SbH₃	Stibine	sbh3
87	O^-	Oxygen atom anion	o-
88	Cr	Chromium atom	cr
89	Te	Tellurium atom	te
90	Te⁺	Tellurium atom cation	te+
91	CrH	Chromium hydride	crh
92	TeH	Telluryl radical	teh
93	H₂S^-	Hydrogen sulfide anion	h2s-
94	H₂Te	Hydrogen Telluride	h2te
95	Mn	Manganese atom	mn
96	I^-	Iodine atom anion	iodine-
97	I⁺	Iodine atom cation	iodine+
98	H₂F⁺	dihydrogen fluoride cation	h2f+
99	Ne^-	Neon atom anion	ne-
100	Ar^-	Argon atom anion	ar-
101	Ar⁺	Argon atom cation	ar+
102	Fe	Iron atom	fe
103	Xe	Xenon atom	xe
104	NeH	neon hydrogen	neh
105	NeH⁺	neon hydrogen cation	neh+
106	XeH⁺	Xenon, protonated	xeh+
107	Co	Cobalt atom	cobalt
108	Ni	Nickel atom	ni
109	Li₂^-	lithium diatomic anion	li2-
110	Li₂⁺	lithium diatomic cation	li2+
111	NaLi^-	lithium sodium anion	lina-
112	NaLi⁺	lithium sodium cation	lina+
113	LiK	Lithium Potassium	lik
114	NaK	Sodium Potassium	nak
115	Cu₂	Copper diatomic	cu2
116	LiBe	Lithium Beryllium	libe
117	LiMg	Lithium magnesium	limg
118	NaBe	Sodium Beryllium	nabe
119	NaMg	Sodium Magnesium	namg
120	Be₂	Beryllium diatomic	be2
121	Be₂^-	Beryllium diatomic anion	be2-
122	Be₂⁺	Beryllium diatomic cation	be2+
123	Mg₂^-	magnesium diatomic anion	mg2-
124	Mg₂⁺	magnesium diatomic cation	mg2+
125	Ca₂	Calcium diatomic	ca2
126	LiB	Lithium boride	lib
127	BeB	Beryllium monoboride	beb
128	B₂	Boron diatomic	b2
129	B₂^-	Boron diatomic anion	b2-
130	B₂⁺	Boron diatomic cation	b2+
131	Al₂^-	aluminum diatomic anion	al2-
132	Al₂⁺	aluminum diatomic cation	al2+
133	Ga₂	Gallium diatomic	ga2
134	LiBH₄	Lithium borohydride	libh4
135	Al₂H₆	dialane	al2h6
136	Ga₂H₆	digallane	ga2h6
137	LiC	Lithium Carbide	lic
138	BeC	Beryllium Carbide	bec
139	BC	boron monocarbide	bc
140	BC^-	boron monocarbide anion	bc-
141	BC⁺	boron monocarbide cation	bc+
142	C₂^-	carbon diatomic anion	c2-
143	C₂⁺	carbon diatomic cation	c2+
144	SiC	silicon monocarbide	sic
145	SiC^-	silicon monocarbide anion	sic-
146	SiC⁺	silicon monocarbide cation	sic+
147	Si₂^-	silcon diatomic anion	si2-
148	Si₂⁺	silcon diatomic cation	si2+
149	Ge₂	Germanium diatomic	ge2
150	C₂H⁺	Ethynyl cation	c2h+
151	ZnCH₂	Zinc methylene	znch2
152	CCH₂	vinylidene	vinylidene
153	ZnCH₃	Zinc monomethyl	znch3
154	C₂H₄^-	Ethylene anion	c2h4-
155	CH₃CH	methylmethylene	ch3ch
156	CH₂SiH₂	silaethylene	ch2sih2
157	C₂H₅^-	Ethyl anion	c2h5-
158	C₂H₅⁺	Ethyl cation	c2h5+
159	C₂H₆⁺	ethane cation	c2h6+
160	GeH₃CH₃	methyl germane	geh3ch3
161	C₂H₇⁺	Ethane, protonated	c2h7+
162	LiN⁺	Lithium Nitride cation	lin+
163	BeN	Beryllium mononitride	ben
164	BeN^-	Beryllium mononitride anion	ben-
165	BeN⁺	Beryllium mononitride cation	ben+
166	BN^-	boron nitride anion	bn-
167	AlN^-	aluminum mononitride anion	aln-
168	AlN⁺	aluminum mononitride cation	aln+
169	AlP	Aluminum monophosphide	alp
170	GaN	Gallium mononitride	gan
171	BN	boron nitride	bn
172	BN⁺	boron nitride cation	bn+
173	AlN	Aluminum nitride	aln
174	CN^-	cyanide anion	cn-
175	CN⁺	Cyano cation	cn+
176	CP^-	carbon monophosphide anion	cp-
177	CP⁺	carbon monophosphide cation	cp+
178	SiN^-	silicon mononitride anion	sin-
179	SiN⁺	silicon mononitride cation	sin+
180	SiP^-	Silicon monophosphide anion	sip-
181	SiP⁺	Silicon monophosphide cation	sip+
182	TiN	Titanium mononitride	tin
183	N₂⁺	diatomic nitrogen cation	n2+
184	PN^-	phosphorus nitride anion	pn-
185	PN⁺	phosphorus nitride cation	pn+
186	P₂^-	phosphorus diatomic anion	p2-
187	P₂⁺	phosphorus diatomic cation	p2+
188	AsN	Arsenic mononitride	asn
189	AsP	Arsenic monophosphide	asp
190	SbN	Antimony nitride	sbn
191	As₂	Arsenic diatomic	as2
192	HNB	hydrogen nitrogen boron	hnb
193	HNC	hydrogen isocyanide	hnc
194	HCN^-	Hydrogen cyanide anion	hcn-
195	NNH	Dinitrogen monohydride	nnh
196	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
197	CNH₂	Aminomethylidyne radical	cnh2
198	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
199	H₂CN	Dihydrogen cyanide radical	h2cn
200	H₂CN⁺	hydrocyanonium cation	h2cn+
201	HCNH	methyleneazane	hcnh
202	HCNH⁺	N-protonated HCN	hcnh+
203	N₂H₂	(Z)-Diazene	n2h2z
204	N₂H₄⁺	hydrazine cation	n2h4+
205	CH₃NH₂⁺	methyl amine cation	ch3nh2+
206	CH₃NH₃⁺	protonated methylamine	ch3nh3+
207	NH₃NH₃	Ammonia Dimer	nh3nh3
208	LiO^-	lithium oxide anion	lio-
209	LiO⁺	lithium oxide cation	lio+
210	LiS	Lithium monosulfide	lis
211	LiS⁺	Lithium sulfide cation	lis+
212	NaO^-	sodium oxide anion	nao-
213	NaO⁺	sodium oxide cation	nao+
214	KO	Potassium monoxide	ko
215	KO⁺	Potassium monoxide cation	ko+
216	NaS	Sodium sulfide	nas
217	CuO	Copper Monoxide	cuo
218	BeO^-	Beryllium monoxide anion	beo-
219	BeO⁺	Beryllium monoxide cation	beo+
220	MgO^-	magnesium oxide anion	mgo-
221	MgO⁺	magnesium oxide cation	mgo+
222	MgS^-	magnesium sulfide anion	mgs-
223	MgS⁺	magnesium sulfide cation	mgs+
224	ZnO	zinc monoxide	zno
225	ZnS	Zinc sulfide	zns
226	BeS^-	Beryllium monosulfide anion	bes-
227	BeS⁺	Beryllium monosulfide cation	bes+
228	BO^-	boron monoxide anion	bo-
229	AlO^-	Aluminum monoxide anion	alo-
230	AlO⁺	aluminum monoxide cation	alo+
231	BS^-	boron monosulfide anion	bs-
232	BS⁺	boron monosulfide cation	bs+
233	AlS^-	aluminum monosulfide anion	als-
234	AlS⁺	aluminum monosulfide cation	als+
235	ScO	Scandium monoxide	sco
236	BO⁺	boron monoxide cation	bo+
237	CS^-	carbon monosulfide anion	cs-
238	CS⁺	carbon monosulfide cation	cs+
239	SiO^-	silicon monoxide anion	sio-
240	SiO⁺	silicon monoxide cation	sio+
241	SiS^-	silicon monosulfide anion	sis-
242	SiS⁺	silicon monosulfide cation	sis+
243	TiO	Titanium monoxide	tio
244	CSe^-	Carbon monoselenide anion	cse-
245	CSe⁺	Carbon monoselenide cation	cse+
246	NS^-	nitrogen sulfide anion	ns-
247	NS⁺	nitrogen sulfide cation	ns+
248	PO^-	phosphorus monoxide anion	po-
249	PO⁺	phosphorus monoxide cation	po+
250	PS^-	phosphorus monosulfide anion	ps-
251	PS⁺	phosphorus monosulfide cation	ps+
252	VO	Vanadium monoxide	vo
253	AsO	Arsenic monoxide	aso
254	O₂⁺	diatomic oxygen cation	o2+
255	SO^-	sulfur monoxide anion	so-
256	S₂^-	sulfur diatomic anion	s2-
257	S₂⁺	sulfur diatomic cation	s2+
258	SeO^-	selenium monoxide anion	seo-
259	SeO⁺	selenium monoxide cation	seo+
260	SeS^-	selenium monosulfide anion	ses-
261	SeS⁺	selenium monosulfide cation	ses+
262	TeO	Tellurium monoxide	teo
263	Se₂^-	selenium diatomic anion	se2-
264	Se₂⁺	selenium diatomic cation	se2+
265	Te₂	Tellurium diatomic	te2
266	HCS	Thioformyl radical	hcs
267	HCS^-	Thioformyl anion	hcs-
268	HCS⁺	Thioformyl cation	hcs+
269	HNO^-	Nitrosyl hydride anion	hno-
270	HNS	Sulfur imide	hns
271	HNS^-	Sulfur imide anion	hns-
272	HO₂^-	Hydroperoxy anion	ho2-
273	HS₂	Thiosulfeno radical	hs2
274	HOCH	hydroxycarbene	hoch
275	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
276	CH₃O	Methoxy radical	ch3o
277	CH₃S	thiomethoxy	ch3s
278	NH₃O	Ammonia Oxide	nh3o
279	H₂POH	Phosphinous acid	h2poh
280	H₃PO	Phosphine oxide	h3po
281	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
282	CH₃OH^-	Methyl alcohol anion	ch3oh-
283	CH₃SeH	Methane selenol	ch3seh
284	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
285	H₂ONH₃	Water Ammonia Dimer	h2onh3
286	LiCl^-	lithium chloride anion	licl-
287	LiCl⁺	lithium chloride cation	licl+
288	NaF^-	sodium fluoride anion	naf-
289	KF	Potassium Fluoride	kf
290	NaCl^-	sodium chloride anion	nacl-
291	NaCl⁺	sodium chloride cation	nacl+
292	KCl	Potassium Chloride	kcl
293	LiBr^-	lithium bromide anion	libr-
294	LiBr⁺	lithium bromide cation	libr+
295	NaBr^-	sodium bromide anion	nabr-
296	NaBr⁺	sodium bromide cation	nabr+
297	KBr	Potassium Bromide	kbr
298	KI	Potassium Iodide	ki
299	LiF^-	lithium fluoride anion	lif-
300	BeF^-	Beryllium monofluoride anion	bef-
301	BeF⁺	Beryllium monofluoride cation	bef+
302	MgF^-	magnesium fluoride anion	mgf-
303	MgF⁺	magnesium fluoride cation	mgf+
304	MgCl^-	magnesium monochloride anion	mgcl-
305	MgCl⁺	magnesium monochloride cation	mgcl+
306	ZnF^-	Zinc monofluoride anion	znf-
307	ZnF⁺	Zinc monofluoride cation	znf+
308	ZnCl	Zinc monochloride	zncl
309	BeCl^-	beryllium monochloride anion	becl-
310	BeCl⁺	beryllium monochloride cation	becl+
311	BF^-	Boron monofluoride anion	bf-
312	BF⁺	Boron monofluoride cation	bf+
313	AlF^-	Aluminum monofluoride anion	alf-
314	AlF⁺	Aluminum monofluoride cation	alf+
315	BCl^-	boron monochloride anion	bcl-
316	BCl⁺	boron monochloride cation	bcl+
317	AlCl	Aluminum monochloride	alcl
318	AlCl^-	aluminum monochloride anion	alcl-
319	AlCl⁺	aluminum monochloride cation	alcl+
320	ScF	Scandium monofluoride	scf
321	BBr	Boron monobromide	bbr
322	AlI	Aluminum monoiodide	ali
323	CF^-	carbon monofluoride anion	cf-
324	CF⁺	carbon monofluoride cation	cf+
325	CCl^-	carbon monochloride anion	ccl-
326	CCl⁺	carbon monochloride cation	ccl+
327	SiF^-	silicon monofluoride anion	sif-
328	SiCl^-	silicon monochloride anion	sicl-
329	SiCl⁺	silicon monochloride cation	sicl+
330	NF^-	nitrogen monofluorine anion	nf-
331	NF⁺	nitrogen monofluoirde cation	nf+
332	NCl^-	nitrogen monochloride anion	ncl-
333	NCl⁺	nitrogen monochloride cation	ncl+
334	PF^-	phosphorus monofluoride anion	pf-
335	PF⁺	phosphorus monofluoride cation	pf+
336	PCl^-	phosphorus monochloride anion	pcl-
337	PCl⁺	phosphorus monochloride cation	pcl+
338	AsF	Arsenic monofluoride	asf
339	NBr	nitrogen monobromide	nbr
340	SbF	Antimony monofluoride	sbf
341	SbCl	Antimony monochloride	sbcl
342	FO^-	flourine oxide anion	fo-
343	FO⁺	fluorine monoxide cation	fo+
344	ClO^-	chlorine monoxide anion	clo-
345	SF^-	sulfur monofluoride anion	sf-
346	SCl^-	sulfur monochloride anion	scl-
347	BrO^-	Bromine monoxide anion	bro-
348	SeF	Selenium monofluoride	sef
349	IO	Iodine monoxide	io
350	ClF^-	clorine monofluoride anion	clf-
351	Cl₂^-	chlorine diatomic anion	cl2-
352	BrF^-	bromine fluoride anion	brf-
353	BrF⁺	bromine fluoride cation	brf+
354	BrCl^-	bromine chloride anion	brcl-
355	BrCl⁺	bromine chloride cation	brcl+
356	HCCl	Chloromethylene	hccl
357	CHBr	bromomethylene	chbr
358	HOBr	Hypobromous acid	hobr
359	HOBr⁺	Hypobromous acid cation	hobr+
360	HOI	Hypoiodous acid	hoi
361	FHF	Hydrogen difluoride	fhf
362	FHF^-	Hydrogen difluoride anion	fhf-
363	NH₂F	monofluoroamine	nh2f
364	CD₃F	methylfluoride-d3	cd3f
365	CD₃Cl	methyl chloride d3	cd3cl
366	SiH₃I	Silyl Iodide	sih3i
367	Ne₂	Neon diatomic	ne2
368	Ne₂⁺	Neon diatomic cation	ne2+
369	Li₃	Lithium trimer	li3
370	Li₃⁺	Lithium trimer cation	li3+
371	C₃⁺	carbon trimer cation	c3+
372	C₃H₃	cyclopropenyl radical	cpr
373	C₃H₃	Propargyl radical	propargyl
374	C₃H₃^-	Propargyl anion	c3h3-
375	C₃H₃⁺	cyclopropenyl cation	cpr+
376	C₃H₃⁺	Propargyl cation	c3h3+
377	C₃H₅⁺	Allyl cation	allyl+
378	CH₃CHCH	1-propenyl radical	ch3chch
379	Zn(CH₃)₂	dimethyl zinc	dmz
380	SiH₂(CH₃)₂	dimethylsilane	dms
381	NaCN	Sodium Cyanide	nacn
382	CuCN	Copper cyanide	cucn
383	CN₂	3H-Diazirin-3-ylidene	cn2
384	NCN	Cyanoimidogen	ncn
385	N₃^-	azide anion	n3-
386	HCCN	cyanomethylene	hccn
387	HCNN	diazomethyl radical	hcnn
388	CH₂N₂	diazirine	ch2n2
389	CH₂NN	diazomethane	ch2nn
390	NH₂CN	cyanamide	cyanamide
391	CH₃CN⁺	Acetonitrile cation	ch3cn+
392	CH₃NC	methyl isocyanide	ch3nc
393	CH₂CHNH	vinylazine	ch2chnh
394	CH₃CHN	methylmethaniminyl radical	ch3chn
395	NHCHNH₂	aminomethanimine	cn2h4
396	C₂H₅N	Aziridine	c2h5n
397	CH₂CHNH₂	aminoethene	aminoethene
398	CH₂NCH₃	N-methylmethanimine	nmm
399	CH₃CHNH	ethanimine	ethanimine
400	NH₂BHNH₂	diaminoborane	nh2bhnh2
401	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
402	CH₃NHCH₃	Dimethylamine	ch3nhch3
403	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
404	Li₂O⁺	dilithium oxide cation	li2o+
405	Li₂S	dilithium sulfide	li2s
406	CCO	Dicarbon monoxide	cco
407	CNO^-	fulminate	cno-
408	NCO^-	cyanate	nco-
409	SCN	thiocyanato radical	scn
410	SCN^-	thiocyanide anion	scn-
411	BO₂	Boron dioxide	bo2
412	BO₂^-	Boron dioxide anion	bo2-
413	BO₂⁺	Boron dioxide cation	bo2+
414	N₂O⁺	Nitrous oxide cation	n2o+
415	NNS	Nitrogen sulfide	nns
416	PPO	Phosphorus oxide phosphide	ppo
417	CO₂^-	Carbon dioxide anion	co2-
418	CO₂⁺	Carbon dioxide cation	co2+
419	OCS⁺	Carbonyl sulfide cation	cos+
420	SiO₂	silicon dioxide	sio2
421	CS₂^-	Carbon disulfide anion	cs2-
422	CS₂⁺	Carbon disulfide cation	cs2+
423	TiO₂	Titanium dioxide	tio2
424	SiS₂	Silicon disulfide	sis2
425	GeS₂	Germanium disulfide	ges2
426	CSe₂	Carbon diselenide	cse2
427	SCTe	Carbon sulfide Telluride	scte
428	NO₂^-	Nitrogen dioxide anion	no2-
429	PO₂	Phosphorus dioxide	po2
430	PO₂^-	Phosphorus dioxide anion	po2-
431	PO₂⁺	Phosphorus dioxide cation	po2+
432	AsO₂	Aresenic dioxide	aso2
433	O₃^-	Ozone anion	o3-
434	O₃⁺	Ozone cation	o3+
435	SO₂^-	Sulfur dioxide anion	so2-
436	SO₂⁺	Sulfur dioxide cation	so2+
437	S₃^-	Sulfur trimer anion	s3-
438	S₃⁺	Sulfur trimer cation	s3+
439	TeO₂	Tellurium Dioxide	teo2
440	CS₂H⁺	Carbon disulfide, protonated	cs2h+
441	HNCO	Isocyanic acid	hnco
442	HOCN	cyanic acid	hocn
443	HCO₂^-	formate anion	hco2-
444	HNNO	nitrosoazane	hnno
445	HCOO	formate neutral radical	hcoo
446	HOCO⁺	Hydrocarboxyl cation	hoco+
447	HNO₂	Nitrous acid	hno2
448	HNO₂⁺	nitrous acid cation	hno2+
449	CH₂CO⁺	Ketene cation	ch2co+
450	HCCOH	ethynol	hccoh
451	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
452	CH₂O₂	Dioxirane	diox
453	H₂O₃	Hydrogen trioxide	h2o3
454	HSSSH	trisulfane	hsssh
455	NaOCH₃	Sodium methoxide	naoch3
456	CH₂CHO	Vinyloxy radical	ch2cho
457	CH₃CO	Acetyl radical	ch3co
458	CH₃CO^-	Acetyl anion	ch3co-
459	CH₃CO⁺	acetyl cation	ch3co+
460	CHONH₂	formamide	formamide
461	CH₂OOH	CH2OOH radical	ch2ooh
462	CH₃OO	methylperoxy radical	ch3oo
463	CH₃OO^-	methylperoxy anion	ch3oo-
464	CH₃OO⁺	methylperoxy cation	ch3oo+
465	CH₂CHOH	ethenol	ch2choh
466	H₂CONH₂⁺	protonated formamide	h2conh2+
467	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
468	CH₂(OH)₂	methanediol	ch2o2h2
469	CH₃OOH	Methyl peroxide	ch3ooh
470	H₂OH₂CO	water formaldehyde dimer	h2oh2co
471	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
472	CH₃CH₂O	Ethoxy radical	ethoxy
473	CH₃OCH₂	methoxymethyl radical	ch3och2
474	CH₃CH₂OH	Ethanol	etoh
475	CH₃OCH₃	Dimethyl ether	meome
476	CH₃OHH₂O	methanol water dimer	ch3ohh2o
477	H₂OCH₃OH	water methanol dimer	h2och3oh
478	ZnF₂	Zinc difluoride	znf2
479	FCN	Cyanogen fluoride	fcn
480	ClCN	chlorocyanogen	clcn
481	BeF₂	Beryllium fluoride	bef2
482	MgF₂	Magnesium fluoride	mgf2
483	BeCl₂	Beryllium chloride	becl2
484	MgCl₂	Magnesium dichloride	mgcl2
485	CaCl₂	Calcium Chloride	cacl2
486	ZnCl₂	Zinc dichloride	zncl2
487	FCO	Carbonyl fluoride	fco
488	FCO⁺	Carbonyl fluoride cation	fco+
489	ClCO	carbonyl monochloride	clco
490	BrNO	Nitrosyl bromide	brno
491	INO	Nitrosyl iodide	ino
492	CF₂^-	Difluoromethylene anion	cf2-
493	CF₂⁺	Difluoromethylene cation	cf2+
494	CCl₂	dichloromethylene	ccl2
495	CCl₂^-	dichloromethylene anion	ccl2-
496	CCl₂⁺	dichloromethylene cation	ccl2+
497	SiCl₂	Dichlorosilylene	sicl2
498	GeF₂	Germanium difluoride	gef2
499	FOO	Dioxygen monofluoride radical	foo
500	ClOO	chloroperoxy radical	cloo
501	ClOO⁺	chloroperoxy cation	cloo+
502	OClO⁺	Chlorine dioxide cation	oclo+
503	ClS₂	Sulfur chloride	cls2
504	OBrO	Bromine dioxide radical	obro
505	NF₂	Difluoroamino radical	nf2
506	NF₂⁺	Difluoroamino cation	nf2+
507	F₂O	Difluorine monoxide	f2o
508	SF₂^-	sulfur difluoride anion	sf2-
509	SF₂⁺	sulfur difluoride cation	sf2+
510	Cl₂O	Dichlorine monoxide	cl2o
511	SCl₂	Sulfur dichloride	scl2
512	BrOCl	Bromine hypochlorite	brocl
513	BrOBr	Bromine oxide	brobr
514	F₃^-	trifluoride anion	f3-
515	Cl₃^-	trichloride anion	cl3-
516	I₃^-	triiodide	i3-
517	HCCF⁺	fluoroacetylene cation	hccf+
518	HCCCl	Chloroacetylene	hcccl
519	HFCO	formyl fluoride	hfco
520	HFCO⁺	formyl fluoride cation	hfco+
521	COHCl	Formyl chloride	cohcl
522	COHBr	Formyl bromide	cohbr
523	BHF₂	Difluoroborane	bhf2
524	BHCl₂	Borane, dichloro-	bhcl2
525	HOClO	Chlorous acid	hoclo
526	CH₂FCl	fluorochloromethane	ch2fcl
527	CH₂ClI	chloroiodomethane	ch2cli
528	CH₂BrI	bromoiodomethane	ch2bri
529	CH₂CHF⁺	fluoroethene cation	ch2chf+
530	C₂H₃Cl	Ethene, chloro-	ch2chcl
531	C₂H₃Br	vinyl bromide	c2h3br
532	C₂H₃I	Vinyl iodide	c2h3i
533	CH₃OCl	methyl hypochlorite	ch3ocl
534	C₂H₅F	fluoroethane	c2h5f
535	CH₃CH₂Cl	Ethyl chloride	c2h5cl
536	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
537	KrF₂	Krypton difluoride	krf2
538	XeF₂	Xenon difluoride	xef2
539	B₄H₁₀	Tetraborane(10)	b4h10
540	C₄⁺	Carbon tetramer cation	c4+
541	C₄H₂	Diacetylene	c4h2
542	C₂H₃CCH	1-Buten-3-yne	c2h3cch
543	C₄H₄	cyclobutadiene	cbd
544	H₂CCCCH₂	Butatriene	h2cccch2
545	C₄H₆	1-Methylcyclopropene	c3100047
546	C₄H₆	Cyclobutene	c822355
547	C₄H₆	Methylenecyclopropane	c6142730
548	CH₂CCHCH₃	1,2-Butadiene	butad12
549	CH₂CHCHCH₂	1,3-Butadiene	c106990
550	CH₃CCCH₃	2-Butyne	c503173
551	CHCCH₂CH₃	1-Butyne	c107006
552	CH₃CHCHCH₂	methylallyl radical	c4h7
553	C₄H₈	methylcyclopropane	mcp
554	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
555	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
556	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
557	B(CH₃)₃	trimethylborane	bme3
558	Al(CH₃)₃	trimethyl aluminum	tma
559	C(CH₃)₃	Tert-butyl radical	tbutyl
560	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
561	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
562	CH₃CH(CH₃)CH₃	Isobutane	isobutane
563	SiH(CH₃)₃	trimethylsilane	trimsi
564	Li₃N	trilithium nitride	li3n
565	C₂N₂⁺	Cyanogen cation	c2n2+
566	P₄	Phosphorus tetramer	p4
567	HCCCN	Cyanoacetylene	hcccn
568	C₃H₃N	acrylonitrile	ch2chcn
569	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
570	CH₅N₃	Guanidine	guanidine
571	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
572	CH₆N₃⁺	guanidinium	ch6n3+
573	C₃H₇N	Cyclopropylamine	cpram
574	C₃H₇N	Azetidine	azet
575	C₂H₈N₂	Ethylenediamine	ethdiam
576	CH₃NHNHCH₃	dimethyl hydrazine	dmh
577	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
578	N(CH₃)₃	Trimethylamine	trimeam
579	P(CH₃)₃	trimethylphosphine	tmp
580	Li₂O₂	dilithium dioxide	li2o2
581	B₂O₂	Diboron dioxide	b2o2
582	CO₃	Carbon trioxide	co3
583	CO₃^--	carbonate	co3--
584	NO₃	Nitrogen trioxide	no3
585	NO₃⁺	nitrogen trioxide cation	no3+
586	SO₃^-	Sulfur trioxide anion	so3-
587	SO₃⁺	Sulfur trioxide cation	so3+
588	SeO₃	selenium trioxide	seo3
589	TeO₃	Tellurium trioxide	teo3
590	HCO₃^-	bicarbonate anion	hco3-
591	HSO₃	Hydroxysulfonyl radical	hso3
592	C₂H₂CO	cyclopropenone	c2h2co
593	HCCCHO	2-propynal	hcccho
594	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
595	H₂CO₃	Carbonic acid	h2co3
596	H₂CS₃	thiocarbonic acid	h2cs3
597	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
598	H₂SO₃	Sulfurous acid	h2so3
599	CH₃COO^-	acetate anion	ch3coo-
600	CH₃ONO	Methyl nitrite	ch3ono
601	NH₂COOH	Carbamic acid	nh2cooh
602	H₃BO₃	Boric acid	h3bo3
603	H₃CO₃⁺	carbonic acid, protonated	h3co3+
604	C₃H₄O	2-Propyn-1-ol	c107197
605	C₃H₄O	allenol	c9000071
606	C₃H₄O	Cyclopropanone	cpone
607	C₃H₄O	Methylketene	c6004440
608	NH₂CONH₂⁺	Urea cation	urea+
609	NH₂CSNH₂	Thiourea	thiourea
610	C₂H₄O₂	1,3-dioxetane	c2h4o2
611	CH₃COOH	Acetic acid	ch3cooh
612	CH₃OCHO	methyl formate	ch3ocho
613	CHOCH₂OH	hydroxy acetaldehyde	haa
614	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
615	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
616	HCOOHH₂O	Formic acid water dimer	hcoohh2o
617	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
618	CH₃CONH₂	Acetamide	acetamide
619	C₂H₅OO	ethylperoxy radical	c2h5oo
620	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
621	C₃H₆O	2-Propen-1-ol	c107186
622	C₃H₆O	Propylene oxide	prox
623	CH₃COCH₃	Acetone	acetone
624	CH₃COCH₃^-	acetone anion	ch3coch3-
625	C₃H₆S	Thietane	thietane
626	C₃H₆S	Thiirane, methyl-	methiirane
627	CH₃CSCH₃	Thioacetone	ch3csch3
628	C₂H₆O₂	1,2-Ethanediol	ethdiol
629	CH₃OOCH₃	dimethylperoxide	dmp
630	CH₃SOCH₃	Dimethyl sulfoxide	dmso
631	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
632	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
633	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
634	HOCH₂CH₂NH₂	monoethanolamine	mea
635	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
636	CH₃OC₂H₅	Ethane, methoxy-	etome
637	C₃H₇SH	1-Propanethiol	prsh
638	CH₃CHSHCH₃	2-Propanethiol	isoprsh
639	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
640	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
641	Na₂F₂	Sodium Fluoride Dimer	na2f2
642	Na₂Cl₂	Disodium dichloride	na2cl2
643	C₂F₂	difluoroacetylene	c2f2
644	C₂Cl₂	dichloroacetylene	c2cl2
645	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
646	ClNO₂	Nitryl chloride	clno2
647	BrONO	Bromine nitrite	brono
648	N₂F₂	(Z)-Difluorodiazene	n2f2_z
649	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
650	COFCl	Carbonic chloride fluoride	cofcl
651	CCl₂O	Phosgene	cl2co
652	Cl₂CS	Thiophosgene	cl2cs
653	COBr₂	Carbonic dibromide	cobr2
654	BF₃^-	Borane, trifluoro- anion	bf3-
655	AlF₂Cl	Aluminum chloride difluoride	alclf2
656	ScF₃	Scandium trifluoride	ScF3
657	AlFCl₂	Aluminum dichloride fluoride	alcl2f
658	AlCl₃	Aluminum trichloride	alcl3
659	BBr₃	Boron tribromide	bbr3
660	AlBr₃	Aluminum Bromide	albr3
661	ClO₃	Chlorine trioxide	clo3
662	ClO₃^-	chlorate anion	clo3-
663	BrO₃^-	Bromate anion	bro3-
664	CF₃	Trifluoromethyl radical	cf3
665	CF₃^-	Trifluoromethyl anion	cf3-
666	CF₃⁺	Trifluoromethyl cation	cf3+
667	CCl₃	Trichloromethyl radical	ccl3
668	CCl₃^-	Trichloromethyl anion	ccl3-
669	CCl₃⁺	Trichloromethyl cation	ccl3+
670	SiCl₃	trichlorosilyl radical	sicl3
671	SiCl₃⁺	trichlorosilyl cation	sicl3+
672	FOOF	Perfluoroperoxide	foof
673	F₂SO	Thionyl Fluoride	f2so
674	FSSF	Difluorodisulfane	fssf
675	S₂F₂	Thio-thionyl fluoride	s2f2
676	SeOCl₂	selenium oxychloride	seocl2
677	NF₃^-	Nitrogen trifluoride anion	nf3-
678	NF₃⁺	Nitrogen trifluoride cation	nf3+
679	PF₃	Phosphorus trifluoride	pf3
680	AsF₃	Arsenic trifluoride	asf3
681	PCl₃	Phosphorus trichloride	pcl3
682	SbF₃	Antimony Trifluoride	sbf3
683	SbCl₃	Antimony Trichloride	sbcl3
684	PBr₃	Phosphorus tribromide	pbr3
685	AsBr₃	Arsenic tribromide	asbr3
686	ClSSCl	Disulfur dichloride	s2cl2
687	SF₃	Sulfur trifluoride	sf3
688	BrF₃	Bromine trifluoride	brf3
689	IF₃	iodone trifluoride	if3
690	CHF₂Cl	difluorochloromethane	chf2cl
691	CHFCl₂	fluorodichloromethane	chfcl2
692	CDCl₃	trichloromethane-d	cdcl3
693	CHCl₃	Chloroform	chcl3
694	SiHCl₃	Trichlorosilane	sihcl3
695	CHF₂I	difluoroiodomethane	chf2i
696	CHFClI	fluorochloroiodomethane	chfcli
697	CHCl₂I	dichloroiodomethane	chcl2i
698	CHClBr₂	Methane, dibromochloro-	chclbr2
699	CHBr₃	bromoform	chbr3
700	CHI₃	Iodoform	chi3
701	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
702	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
703	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
704	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
705	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
706	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
707	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
708	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
709	CH₃COF	Acetyl fluoride	ch3cof
710	CH₂ClCHO	chloroacetaldehyde	ch2clcho
711	CH₃COCl	Acetyl Chloride	ch3cocl
712	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
713	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
714	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
715	CH₂CFCH₃	2-fluoropropene	2fpro
716	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
717	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
718	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
719	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
720	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
721	CH₃CH₂CH₂Br	n-propyl bromide	prbr
722	CH₃CHBrCH₃	i-propyl bromide	iprbr
723	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
724	C₅H₅	cyclopentadienyl radical	c5h5
725	C₅H₅^-	cylopentadienyl anion	c5h5-
726	C₅H₆	1,3-Cyclopentadiene	c542927
727	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
728	C₅H₆	3-Penten-1-yne, (E)-	c2004695
729	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
730	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
731	C₅H₆	Cyclopropylacetylene	c6746947
732	C₅H₇	1,3-pentadienyl radical	pdyl
733	C₅H₇	cyclopentenyl radical	cpyl
734	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
735	C₅H₈	1,2-Pentadiene	c591957
736	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
737	C₅H₈	1,3-Pentadiene, (E)-	c2004708
738	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
739	C₅H₈	1,4-Pentadiene	c591935
740	C₅H₈	1-pentyne	a1pentyne
741	C₅H₈	2,3-Pentadiene	c591968
742	C₅H₈	Cyclobutane, methylene-	c1120565
743	C₅H₈	Cyclopentene	c142290
744	C₅H₈	Ethenylcyclopropane	c693867
745	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
746	C₅H₁₀	1-Butene, 2-methyl-	c563462
747	C₅H₁₀	2-Butene, 2-methyl-	c513359
748	C₅H₁₀	2-Pentene, (E)-	c646048
749	C₅H₁₀	2-Pentene, (Z)-	c627203
750	C₅H₁₀	Cyclopentane	c287923
751	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
752	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
753	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
754	C₅H₁₂	Butane, 2-methyl-	buta2
755	C₅H₁₂	Pentane	pentane
756	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
757	Si(CH₃)₄	tetramethylsilane	tms
758	N₂O₃	Dinitrogen trioxide	n2o3
759	C₃H₂N₂	Malononitrile	c3h2n2
760	CH₂N₄	1H-Tetrazole	1htz
761	C₃H₃N₂	imidazolyl radical	im
762	C₃H₃N₂^-	imidizolyl anion	im-
763	C₂H₃N₃	1H-1,2,4-Triazole	c288880
764	C₄H₄N	pyrrolide radical	c4h4n
765	C₄H₄N^-	pyrrolide anion	c4h4n-
766	C₃H₄N₂	1H-Pyrazole	1hpyraz
767	C₄H₅N	(E)-2-Butenenitrile	c627269
768	C₄H₅N	(Z)-2-Butenenitrile	c1190767
769	C₄H₅N	2H-pyrrole	pyrrole2
770	C₄H₅N	3H-pyrrole	pyrrole3
771	C₄H₅N	Cyclopropanecarbonitrile	c5500210
772	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
773	C₃H₆N₂	3-Aminopropionitrile	c151188
774	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
775	CH₃CH₂CH₂CN	Butanenitrile	c109740
776	C₅H₈	Bicyclo[2.1.0]pentane	c185944
777	C₅H₈	Spiropentane	c157404
778	C₄H₉N	Cyclobutylamine	cbam
779	C₄H₉N	Pyrrolidine	pyrrolidine
780	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
781	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
782	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
783	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
784	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
785	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
786	C₃O₂⁺	Carbon suboxide cation	c3o2+
787	ONONO	Nitrosyl nitrite	onono
788	PO₄^---	phosphate	po4---
789	SO₄^--	sulfate	so4--
790	HOONO₂	peroxy nitric acid	hoono2
791	HSO₄^-	bisulfate anion	hso4-
792	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
793	C₃H₂O₂	Propiolic acid	c3h2o2
794	CHOCOOH	oxo acetic acid	oaa
795	H₂SO₄	Sulfuric acid	h2so4
796	H₂SeO₄	Selenic acid	h2seo4
797	C₃H₃NO	Oxazole	oxazole
798	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
799	CH₃NO₃	Methyl nitrate	ch3no3
800	H₃PO₄	Phosphoric Acid	h3po4
801	C₄H₄O	Furan	furan
802	C₄H₄O⁺	Furan cation	furan+
803	C₄H₄S	Thiophene	furans
804	C₃H₄O₂	β–Propiolactone	beta
805	C₃H₄O₂	2-Propenoic acid	propenoic2
806	C₃H₄O₂	Methyl glyoxal	megly
807	C₃H₄O₂	propanedial	propanedial
808	C₃H₄O₂	propenalol	propenalol
809	HOCHCCHOH	allenediol	aldiol
810	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
811	C₂H₄O₃	trioxolane124	triox
812	HOCH₂COOH	Hydroxyacetic acid	hac
813	CH₂CHCONH₂	Acrylamide	c79061
814	CH₅N₃S	Hydrazinecarbothioamide	c79196
815	H₂NCH₂COOH	Glycine	glycine
816	C₄H₆O	cis-2-butenal	butenal2c
817	C₄H₆O	Cyclobutanone	cbutone
818	C₄H₆O	Furan, 2,3-dihydro-	furan23h
819	C₄H₆O	Furan, 2,5-dihydro-	furan25h
820	CH₂CHOCHCH₂	Vinyl ether	vinylether
821	CHOCHCHCH₃	2-Butenal	butenal2
822	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
823	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
824	C₂H₆N₂O	Urea, methyl-	c598505
825	C₃H₆O₂	1,3-Dioxolane	dioxolane
826	CH₃CH₂COOH	Propanoic Acid	propanoic
827	CH₃COOCH₃	methyl acetate	aame
828	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
829	C₃H₇NO	dimethylformamide	dmf
830	C₃H₇NO	Propanamide	propanam
831	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
832	C₄H₈O	Cyclobutanol	c2919235
833	C₄H₈O	Furan, tetrahydro-	thf
834	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
835	CH₃COCH₂CH₃	2-Butanone	buta2one
836	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
837	CHOCH₂CH₂CH₃	Butanal	butanal
838	C₃H₈O₂	1,3-Propanediol	c504632
839	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
840	C₃H₈O₂	Methane, dimethoxy-	c109875
841	C₃H₈O₂	Propylene glycol	c57556
842	C₃H₈S₂	1,3-Propanedithiol	c109808
843	C₄H₁₀O	1-Butanol	butanol1
844	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
845	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
846	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
847	C₄H₁₀O	Ethoxy ethane	etoet
848	C₄H₁₀O	Propane, 2-methoxy-	c598538
849	C₄H₁₀O⁺	1-Butanol cation	butanol1+
850	C₂H₅SC₂H₅	Diethyl sulfide	etset
851	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
852	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
853	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
854	FNO₃	Fluorine nitrate	fno3
855	ClONO₂	Chlorine nitrate	clono2
856	BrONO₂	Bromine nitrate	brono2
857	TiCl₄	Titanium tetrachloride	ticl4
858	ClO₄^-	perchlorate anion	clo4-
859	BF₄^-	tetrafluoroboron anion	bf4-
860	ClFO₃	Perchloryl fluoride	clfo3
861	SO₂F₂	Sulfuryl fluoride	so2f2
862	SO₂Cl₂	Sulfuryl chloride	so2cl2
863	F₃NO	Nitrogen trifluoride oxide	f3no
864	F₃PO	Phosphoryl fluoride	pf3o
865	Cl₃PO	Phosphoryl chloride	pcl3o
866	CF₄	Carbon tetrafluoride	cf4
867	SiF₄	Silicon tetrafluoride	sif4
868	TiF₄	Titanium tetrafluoride	tif4
869	CFCl₃	Trichloromonofluoromethane	cfcl3
870	CCl₄	Carbon tetrachloride	ccl4
871	CCl₄⁺	Carbon tetrachloride cation	ccl4+
872	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
873	SiCl₄	Silane, tetrachloro-	sicl4
874	CF₃I	trifluoroiodomethane	cf3i
875	CBrCl₃	Methane, bromotrichloro-	cbrcl3
876	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
877	GeCl₄	Germanium Tetrachloride	gecl4
878	CFClBrI	fluorochlorobromoiodomethane	cfclbri
879	CF₂I₂	difluorodiiodomethane	cf2i2
880	CCl₂I₂	dichlorodiiodomethane	ccl2i2
881	CBr₃I	tribromoiododmethane	cbr3i
882	CI₄	tetraiodomethane	ci4
883	SiI₄	silicon tetraiodide	sii4
884	C₂HF₃	Trifluoroethylene	c2hf3
885	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
886	CHClCCl₂	Trichloroethylene	chclccl2
887	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
888	HClO₄	perchloric acid	hclo4
889	HSO₃F	Fluorosulfonic acid	hso3f
890	CF₃OH	trifluoromethanol	cf3oh
891	CHClCCHCl	1,3-dichloroallene	chclcchcl
892	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
893	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
894	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
895	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
896	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
897	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
898	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
899	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
900	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
901	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
902	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
903	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
904	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
905	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
906	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
907	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
908	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
909	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
910	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
911	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
912	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
913	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
914	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
915	C₄H₉F	1-fluorobutane	butaf1
916	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
917	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
918	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
919	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
920	XeF₄	Xenon tetrafluoride	xef4
921	C₆H₂	hexatriyne	c6h2
922	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
923	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
924	C₆H₄	Benzyne	benzyne
925	C₆H₅	phenyl	phenyl
926	C₆H₅^-	phenyl anion	phenyl-
927	C₆H₆	2,4-Hexadiyne	hexadiyne
928	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
929	C₆H₆	Benzene	benzene
930	C₆H₆	Trimethylenecycopropane	tmcp
931	C₆H₆⁺	Benzene cation	c6h6+
932	C₆H₈	(E)-hexa-1,3,5-triene	c821078
933	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
934	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
935	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
936	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
937	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
938	C₆H₈	3-Methylenecyclopentene	c930267
939	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
940	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
941	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
942	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
943	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
944	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
945	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
946	C₆H₁₀	1,5-Hexadiene	c592427
947	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
948	C₆H₁₀	1-Hexyne	hexyne1
949	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
950	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
951	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
952	C₆H₁₀	2-Hexyne	c764352
953	C₆H₁₀	cyclohexene	cyclohexene
954	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
955	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
956	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
957	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
958	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
959	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
960	C₆H₁₂	(E)-2-Hexene	e2hexene
961	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
962	C₆H₁₂	(E)-hex-3-ene	e3hexene
963	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
964	C₆H₁₂	(Z)-hex-2-ene	z2hexene
965	C₆H₁₂	(Z)-hex-3-ene	z3hexene
966	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
967	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
968	C₆H₁₂	3-methylenepentane	c760214
969	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
970	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
971	C₆H₁₂	Cyclohexane	cyclohexane
972	C₆H₁₂	Cyclopentane, methyl-	c96377
973	C₆H₁₂	Ethylcyclobutane	c4806615
974	C₆H₁₂	hex-1-ene	hexene1
975	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
976	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
977	C₆H₁₄	Hexane	hexane
978	C₆H₁₄	Pentane, 2-methyl-	penta2
979	C₆H₁₄	Pentane, 3-methyl-	penta3
980	C₄N₂	2-Butynedinitrile	c4n2
981	C₄H₂N₂	Fumaronitrile	c4h2n2
982	C₂H₂N₄	sym-tetrazine	ttz
983	C₃H₃N₃	1,3,5-Triazine	triazine135
984	CH₃N₅	5-Aminotetrazole	c4418615
985	C₄H₄N₂	1,3-Diazine	diazine13
986	C₄H₄N₂	Pyrazine	pyrazine
987	C₄H₄N₂	Pyridazine	pyridazine
988	C₄H₄N₂	Succinonitrile	c110612
989	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
990	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
991	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
992	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
993	C₅H₅N	E-2,4-pentadienenitrile	bdcn
994	C₅H₅N	Pyridine	pyridine
995	B₃N₃H₆	borazine	borazine
996	C₆H₆	Fulvene	fulvene
997	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
998	C₅H₇N	(E)-2-Pentenenitrile	c26294984
999	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1000	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1001	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1002	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1003	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1004	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1005	C₅H₉N	Pentanenitrile	c110598
1006	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1007	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1008	C₅H₁₁N	Cyclopentanamine	cypentam
1009	C₅H₁₁N	Piperidine	piper
1010	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1011	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1012	Li₂CO₃	Lithium Carbonate	li2co3
1013	Na₂CO₃	Sodium Carbonate	na2co3
1014	C₂O₄^--	oxalate anion	c2o4
1015	C₂H₃NO₃	Oxamic acid	oxamic
1016	C₄H₄O₂	2(5H)-Furanone	furanone
1017	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1018	C₂H₄N₂O₂	Oxalamide	oxalamide
1019	C₂H₄CO₃	Ethylene carbonate	etco3
1020	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1021	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1022	C₂H₄O₄	Formic acid dimer	fadimer
1023	C₄H₅NO	3-Methylisoxazole	isox3m
1024	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1025	C₄H₅NS	4-Methylthiazole	c693958
1026	C₅H₆O	2-methylfuran	furan2m
1027	C₅H₆O	3-Methylfuran	furan3m
1028	C₅H₆S	Thiophene, 2-methyl-	c554143
1029	C₅H₆S	Thiophene, 3-methyl-	c616444
1030	C₄H₆O₂	2,3-Butanedione	c431038
1031	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1032	C₄H₆O₂	Crotonic Acid	crot
1033	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1034	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1035	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1036	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1037	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1038	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1039	C₄H₆OS	Vinyl sulfoxide	c1115157
1040	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1041	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1042	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1043	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1044	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1045	C₄H₇NO	2-Pyrrolidinone	c616455
1046	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1047	C₄H₇NO	Methacrylamide	c79390
1048	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1049	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1050	C₃H₇ONO	Propyl nitrite	prono
1051	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1052	CH₃CH(NH₂)COOH	Alanine	alanine
1053	CH₃NHCH₂COOH	Sarcosine	sarcosine
1054	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1055	NH₂COOC₂H₅	Urethane	urethane
1056	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1057	C₅H₈O	Cyclopentanone	c120923
1058	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1059	C₅H₈O	Methyl cyclopropyl ketone	c765435
1060	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1061	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1062	C₄H₈O₂	1,3-Dioxane	dioxan13
1063	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1064	C₄H₈O₂	1,4-Dioxane	dioxan14
1065	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1066	C₄H₈O₂	Ethyl acetate	c141786
1067	C₄H₈OS	s-Ethyl thioacetate	c625605
1068	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1069	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1070	C₄H₉NO	Butanamide	c541355
1071	C₄H₉NO	Propanamide, 2-methyl-	c563837
1072	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1073	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1074	C₅H₁₀O	2-methylbutyraldehyde	2meba
1075	C₅H₁₀O	2-Pentanone	mpk
1076	C₅H₁₀O	Cyclopentanol	c96413
1077	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1078	C₅H₁₀O	Pentanal	pal
1079	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1080	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1081	C₅H₁₀S	Cyclopentanethiol	c1679078
1082	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1083	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1084	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1085	C₄H₁₀O₂	1,3-Butanediol	budiol13
1086	C₄H₁₀O₂	1,4-Butanediol	budiol14
1087	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1088	C₄H₁₀OS	Diethyl sulfoxide	c70291
1089	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1090	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1091	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1092	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1093	C₅H₁₂O	1-Pentanol	pentanol1
1094	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1095	C₅H₁₂O	2-Pentanol	peol2
1096	C₅H₁₂O	3-Pentanol	pentan3ol
1097	C₅H₁₂O	Butane, 1-methoxy-	meobu
1098	C₅H₁₂O	Propane, 1-ethoxy-	proet
1099	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1100	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1101	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1102	C₅H₁₂S	1-Pentanethiol	c110667
1103	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1104	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1105	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1106	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1107	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1108	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1109	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1110	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1111	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1112	B₂Cl₄	Diboron tetrachloride	b2cl4
1113	C₂F₄	Tetrafluoroethylene	c2f4
1114	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1115	C₂FCl₃	fluorotrichloroethene	c2fcl3
1116	C₂Cl₄	Tetrachloroethylene	c2cl4
1117	CF₃OF	Trifluoromethylhypofluorite	cf3of
1118	PF₅	Phosphorus pentafluoride	pf5
1119	AsF₅	Arsenic pentafluoride	asf5
1120	PCl₅	Phosphorus pentachloride	pcl5
1121	SF₅	Sulfur pentafluoride	sf5
1122	SbCl₅	Antimony pentachloride	sbcl5
1123	BrF₅	bromine pentafluoride	brf5
1124	ClF₅	chlorinepentafluoride	clf5
1125	CF₃CHO	trifluoroacetaldehyde	cf3cho
1126	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1127	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1128	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1129	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1130	CF₃COOH	trifluoroacetic acid	cf3cooh
1131	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1132	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1133	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1134	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1135	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1136	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1137	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1138	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1139	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1140	C₆H₅CH₂	benzyl radical	benzyl
1141	C₆H₅CH₃	toluene	toluene
1142	C₇H₈	cycloheptatriene	cht
1143	C₇H₈	Norbornadiene	norbor
1144	C₇H₈	Quadricyclane	qucy
1145	C₇H₁₂	Norbornane	nor
1146	C₇H₁₄	cycloheptane	c7h14
1147	C₇H₁₆	2-methylhexane	2mhex
1148	C₇H₁₆	3-methylhexane	hex3m
1149	C₇H₁₆	heptane	heptane
1150	C₆H₇N	2-Methylpyridine	mp
1151	C₆H₅NH₂	aniline	aniline
1152	C₆H₁₃N	2-Methylpiperidine	pip2m
1153	C₆H₁₃N	cyclohexanamine	cham
1154	C₆H₁₅N	triethylamine	tea
1155	N₂O₅	Dinitrogen pentoxide	n2o5
1156	C₄H₂O₃	Maleic Anhydride	malan
1157	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1158	C₅H₄O₂	furfural	furfural
1159	C₆H₅O	phenoxy radical	phenoxy
1160	C₅H₅NO	2(1H)-Pyridinone	c72762006
1161	C₅H₅NO	2(3H)-Pyridinone	c9000048
1162	C₅H₅NO	2(5H)-Pyridinone	c9000037
1163	C₅H₅NO	2-Pyridinol	c109104
1164	C₅H₅NO	3(2H)-Pyridinone	c9000004
1165	C₅H₅NO	3(4H)-Pyridinone	c9000026
1166	C₅H₅NO	3(6H)-Pyridinone	c9000015
1167	C₅H₅NO	3-Pyridinol	c109002
1168	C₅H₅NO	4(1H)-Pryidinone	c9000060
1169	C₅H₅NO	4(3H)-Pryidinone	c9000059
1170	C₅H₅NO	4-Pyridinol	c626642
1171	C₆H₅OH	phenol	phenol
1172	C₆H₆O	2,4-Cyclohexadienone	c24599573
1173	C₆H₆O	2,5-Cyclohexadienone	c5664335
1174	C₆H₅SH	Benzenethiol	phsh
1175	HO₂CCHNH₂CH₂OH	Serine	serine
1176	C₅H₈O₂	Acetylacetone	acac
1177	C₄H₈O₂S	Sulfolane	sulfolane
1178	CH(C₂H₃)₃	trivinyl methane	tvm
1179	C₆H₁₀O	cyclohexanone	chexo
1180	C₆H₁₂O	hexanal	c6h12o
1181	C₆H₁₂O	Oxepane	oxepane
1182	C₃H₇OC₃H₇	di-n-propyl ether	propr
1183	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1184	PF₆^-	Hexafluorophosphate ion	pf6-
1185	SeF₆	Selenium hexafluoride	sef6
1186	SF₅Cl	sulfur chloropentafluoride	sf5cl
1187	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1188	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1189	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1190	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1191	C₆H₅F	Fluorobenzene	bzf
1192	C₆H₅Cl	chlorobenzene	bzcl
1193	C₆H₅Br	bromobenzene	bzbr
1194	C₈H₆	Calicene	calicene
1195	C₆H₅CCH	phenylacetylene	phac
1196	C₈H₆	benzocyclobutadiene	bcbd
1197	C₈H₆	Pentalene	pentalene
1198	C₆H₅CHCH₂	Styrene	styrene
1199	C₈H₈	cubane	cubane
1200	C₈H₈	cyclooctatetraene	cot
1201	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1202	CH₃C₆H₄CH₃	meta-xylene	mxylene
1203	CH₃C₆H₄CH₃	paraxylene	pxylene
1204	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1205	C₈H₁₆	cyclooctane	cyclooct
1206	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1207	C₈H₁₈	Octane	c8h18
1208	C₆H₅CN	phenyl cyanide	phcn
1209	C₆H₁₂N₂	Triethylenediamine	ted
1210	C₄O₄^--	squarate dianion	c4o4--
1211	S₈	Octasulfur	s8
1212	C₆H₄O₂	parabenzoquinone	pbq
1213	C₄H₄N₂O₂	Uracil	uracil
1214	C₆H₅OCH₃	Anisole	anisole
1215	C₅H₉NO₂	Proline	proline
1216	C₆H₁₂O₂	Methyl pivalate	c598981
1217	C₆H₁₂O₂	Hexanoic acid	hexa
1218	C₄F₄	tetrafluorcyclobutadiene	c4f4
1219	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1220	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1221	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1222	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1223	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1224	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1225	C₂F₆	hexafluoroethane	c2f6
1226	IF₇	Iodine heptafluoride	if7
1227	C₆H₄F₂	metadifluorobenzene	mdfb
1228	C₆H₄F₂	orthodifluorobenzene	odfb
1229	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1230	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1231	C₉H₈	Indene	indene
1232	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1233	C₉H₁₂	n-propyl benzene	prbz
1234	C₉H₂₀	Nonane	nonane
1235	C(CN)₄	tetracyanomethane	c5n4
1236	C₅H₄N₄	purine	purine
1237	C₈H₇N	Indole	indole
1238	C₃H₃N₃O₃	cyanuric acid	cyanuric
1239	C₆H₅NO₂	Nitrobenzene	c6h5no2
1240	C₆H₅COOH	benzoic acid	benzo
1241	CH₃COC₆H₅	acetophenone	acph
1242	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1243	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1244	C₁₀H₈	Azulene	azu
1245	C₁₀H₁₆	adamantane	adamantane
1246	C₆N₄	Tetracyanoethylene	tcne
1247	C₆N₄^-	tetracyanoethylene anion	tcne-
1248	C₁₀H₂₂	Decane	decane
1249	C₄F₆	perfluorobutadiene	c4f6
1250	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1251	C₃F₈	perfluoropropane	c3f8
1252	Fe(CO)₅	Iron pentacarbonyl	ipc
1253	Fe(C₅H₅)₂	ferrocene	fecp2
1254	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1255	C₁₂H₈	Acenaphthylene	acenaph
1256	C₁₂H₈	biphenylene	biph
1257	C₁₂H₁₀	biphenyl	biphenyl
1258	C₁₂H₁₀	Heptalene	heptalene
1259	C₆H₁₂O₆	Inositol	inositol
1260	C₆F₆	hexafluorobenzene	c6f6
1261	C₁₃H₁₀	Fluorene	fluorene
1262	C₁₄H₁₀	Anthracene	anth
1263	C₁₄H₁₀	Phenanthrene	phenanthrene
1264	C₁₄H₁₄	Bibenzyl	bibenzyl
1265	C₁₂H₁₀N₂	azobenzene	azobenzene
1266	C₁₆H₁₀	Pyrene	pyrene
1267	C₁₈H₁₂	Tetracene	tetracene
1268	C₁₉H₁₆	Triphenylmethane	tpm
1269	C₂₄H₁₂	Coronene	coronene
1270	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