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

List of which calculations are completed at MP3=FULL /cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	BeH	beryllium monohydride	²Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	TiH	Titanium monohydride	⁴Φ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al	Aluminum atom	²P	K_h
20	Al^-	Aluminum atom anion	³P	K_h
21	Al⁺	Aluminum atom cation	¹S	K_h
22	Sc	Scandium atom	²D	K_h
23	Sc⁺	Scandium cation	³D	K_h
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH	Scandium monohydride	¹Σ	C_∞v
27	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₂^-	boron dihydride anion	¹A₁	C_2v
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	C^-	Carbon atom anion	²D	K_h
40	Si^-	Silicon atom anion	⁴S	K_h
41	SiH	Silylidyne	²Π	C_∞v
42	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
43	GeH	germylidene	²Π	C_∞v
44	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
45	CH₂	Methylene	³B₁	C_2v
46	CH₂	Methylene	³Σ_G	D_∞h
47	CH₂	Methylene	¹A₁	C_2v
48	CH₂^-	methylene anion	²B₁	C_2v
49	CH₂⁺	methylene cation	²A₁	C_2v
50	CH₂⁺	methylene cation	²Π	D_∞h
51	SiH₂	silicon dihydride	¹A₁	C_2v
52	SiH₂	silicon dihydride	³B₁	C_2v
53	GeH₂	germylene	¹A₁	C_2v
54	CH₃	Methyl radical	²A₁	D_3h
55	CH₃^-	methyl anion	¹A₁	C_3v
56	CH₃⁺	methyl cation	¹A₁^'	D_3h
57	SiH₃	Silyl radical	²A₁	C_3v
58	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
59	CH₄	Methane	¹A₁	T_d
60	CH₄^-	Methane anion	²A₁	T_d
61	SiH₂D₂	silane-d2
62	SiH₄	Silane	¹A₁	T_d
63	GeH₄	Germane	¹A₁	T_d
64	SiH₅⁺	Silane, protonated
65	N	Nitrogen atom	⁴S	K_h
66	P	Phosphorus atom	⁴S	K_h
67	V	Vanadium atom	⁴F	K_h
68	V⁺	Vanadium atom cation	⁵D	K_h
69	As	Arsenic atomic	⁴S	K_h
70	As^-	Arsenic anion	³P	K_h
71	As⁺	Arsenic cation	³P	K_h
72	PH	phosphorus monohydride	³Σ^-	C_∞v
73	NH₂	Amino radical	²B₁	C_2v
74	NH₂⁺	Amino cation	³B₁	C_2v
75	NH₂⁺	Amino cation	¹A₁	C_2v
76	NH₃	Ammonia	¹A₁	C_3v
77	NH₃^-	Ammonia anion	²A₁	C_3v
78	NH₃⁺	ammonia cation	²A₂^"	D_3h
79	PH₃	Phosphine	¹A₁	C_3v
80	PH₃⁺	Phosphine cation	²A₁	C_3v
81	AsH₃	Arsine	¹A₁	C_3v
82	NH₄	Ammonium radical
83	NH₄⁺	ammonium cation	¹A₁	T_d
84	PH₄	Phosphoranyl radical
85	PH₄⁺	phosphonium cation
86	O	Oxygen atom	³S	K_h
87	S	Sulfur atom	³P	K_h
88	S	Sulfur atom
89	S^-	Sulfur atom anion	²P	K_h
90	S⁺	Sulfur atom cation	⁴S	K_h
91	Se	Selenium atom	³P	K_h
92	Se^-	Selenium atom anion	²P	K_h
93	Se⁺	Selenium atom cation	⁴S	K_h
94	OH	Hydroxyl radical	²Π	C_∞v
95	OH^-	hydroxide anion	¹Σ	C_∞v
96	OH⁺	hydoxyl cation	³Σ	C_∞v
97	HS	Mercapto radical	²Π	C_∞v
98	HS^-	mercapto anion	¹Σ	C_∞v
99	HS⁺	sulfur monohydride cation	³Σ	C_∞v
100	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
101	HSe	Selenium monohydride	²Π	C_∞v
102	HSe^-	selenium monohydride anion	¹Σ	C_∞v
103	HSe⁺	selenium monohydride cation	³Σ	C_∞v
104	H₂O	Water	¹A₁	C_2v
105	H₂O^-	water anion	²A₁	C_2v
106	H₂O^-	water anion	²A^'	C_s
107	H₂O⁺	water cation	²B₁	C_2v
108	HDO	Water-d1	¹A₁	C_2v
109	H₂S	Hydrogen sulfide	¹A₁	C_2v
110	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
111	H₂Se	Hydrogen selenide	¹A₁	C_2v
112	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
113	H₃O⁺	hydronium cation	¹A₁	C_3v
114	H₃S⁺	Sulfonium cation	¹A₁	C_3v
115	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
116	F	Fluorine atom	²P	K_h
117	F^-	Fluorine atom anion	¹S	K_h
118	F⁺	Fluorine atom cation	³S	K_h
119	F⁺	Fluorine atom cation	¹D	K_h
120	Cl	Chlorine atom	²P	K_h
121	Cl^-	Chlorine atom anion	¹S	K_h
122	Cl⁺	Chlorine atom cation	³P	K_h
123	Cl⁺	Chlorine atom cation	¹D	K_h
124	Br	Bromine atom	²P	K_h
125	Br^-	Bromine atom anion	¹S	K_h
126	Br⁺	Bromine atom cation	³P	K_h
127	HF	Hydrogen fluoride	¹Σ	C_∞v
128	HCl⁺	hydrogen chloride cation	²Π	C_∞v
129	HBr	hydrogen bromide	¹Σ	C_∞v
130	HBr^-	hydrogen bromide anion	²Σ	C_∞v
131	HBr⁺	hydrogen bromide cation	²Π	C_∞v
132	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
133	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
134	Ne	Neon atom	¹S	K_h
135	Ne	Neon atom
136	Kr	Krypton atom	¹S	K_h
137	Kr⁺	Krypton cation	²P	K_h
138	HeLi⁺	Helium Lithium cation
139	NeH	neon hydrogen	²Σ	C_∞v
140	ArH⁺	Argon hydride cation	¹Σ	C_∞v
141	KrH⁺	Protonated Krypton	¹Σ	C_∞v
142	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
143	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
144	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
145	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
146	Be₂	Beryllium diatomic	³Π_g	D_∞h
147	BeMg	Beryllium Magnesium	¹Σ	C_∞v
148	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
149	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
150	LiB	Lithium boride	³Π	C_∞v
151	LiAl	Lithium Aluminum
152	NaAl	Sodium aluminum	¹Σ	C_∞v
153	BeB	Beryllium monoboride	²Π	C_∞v
154	B₂	Boron diatomic	³Σ_g	D_∞h
155	B₂	Boron diatomic	¹Σ_g	D_∞h
156	B₂	Boron diatomic	⁵Σ_u	D_∞h
157	B₂⁺	Boron diatomic cation	²Π	D_∞h
158	BAl	Boron Aluminum	³Σ	C_∞v
159	BGa	Boron Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	³Σ	C_∞v
161	AlGa	Aluminum Gallium	¹Σ	C_∞v
162	Ga₂	Gallium diatomic	³P_iu
163	HBBH	Diborane(2)	³Σ_G	D_∞h
164	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
165	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
166	B₂H₆	Diborane	¹A_g	D_2h
167	B₂H₆⁺	Diborane cation
168	Ga₂H₆	digallane	¹A_G	D_2h
169	BeC	Beryllium Carbide	³Σ^-	C_∞v
170	BeC	Beryllium Carbide
171	CaC	Calcium monocarbide
172	AlC	Aluminum carbide	⁴Σ	C_∞v
173	BSi	Boron silicide	⁴Σ	C_∞v
174	BSi	Boron silicide	²Σ	C_∞v
175	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
176	C₂	Carbon diatomic	³Σ_g^-
177	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
178	SiC	silicon monocarbide	³Σ	C_∞v
179	SiC	silicon monocarbide	¹Σ	C_∞v
180	SiGe	Silicon Germanium
181	C₂H	Ethynyl radical	²Σ	C_∞v
182	C₂H^-	Ethynyl anion	¹Σ	C_∞v
183	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
184	C₂H₂⁺	acetylene cation
185	H₂CC^-	vinylidene anion
186	HCCH^-	acetylene anion
187	HCCH^-	acetylene anion
188	CH₃Li	methyl lithium	¹A₁	C_3v
189	CH₂BH	methyleneborane	¹A₁	C_2v
190	C₂H₃	vinyl	²A^'	C_s
191	C₂H₃^-	vinyl anion	¹A^'	C_s
192	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
193	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
194	C₂H₄^-	Ethylene anion	²A_g	C_2h
195	C₂H₄⁺	Ethylene cation	²B₃	D₂
196	Si₂H₄	Disilene
197	CH₃BH₂	methylborane	¹A^'	C_s
198	C₂H₅	Ethyl radical	²A^'	C_s
199	C₂H₆	Ethane	¹A_1g	D_3d
200	Si₂H₆	disilane	¹E_u	D_3d
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
204	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
205	MgN	Magnesium Nitride
206	MgN	Magnesium Nitride
207	BP	Boron monophosphide	³Π	C_∞v
208	BP	Boron monophosphide	¹Σ	C_∞v
209	AlP	Aluminum monophosphide	³Σ	C_∞v
210	AlP	Aluminum monophosphide	³Π	C_∞v
211	AlP	Aluminum monophosphide	¹Σ	C_∞v
212	GaP	Gallium monophosphide	³Σ	C_∞v
213	GaP	Gallium monophosphide	¹Σ	C_∞v
214	GaAs	Gallium arsenide	³Π
215	GaAs	Gallium arsenide	¹Σ
216	BN	boron nitride	³Π	C_∞v
217	BN	boron nitride	¹Σ	C_∞v
218	CN	Cyano radical	²Σ	C_∞v
219	CN^-	cyanide anion	¹Σ	C_∞v
220	SiP	Silicon monophosphide	²Π	C_∞v
221	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
222	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
223	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
224	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
225	HCN	Hydrogen cyanide	¹Σ	C_∞v
226	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
227	HNC⁺	hydrogen isocyanide cation
228	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
229	LiNH₂	lithium amide
230	HBNH	Boranimine	¹Σ	C_∞v
231	N₂H₂	(E)-diazene	¹A_g	C_2h
232	N₂H₂	(Z)-Diazene	¹A₁	C_2v
233	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
234	CH₂NH	Methanimine	¹A^'	C_s
235	CH₂NH⁺	Methanimine cation
236	CHNH₂	aminomethylene
237	CHNH₂⁺	Aminocarbene cation
238	BH₂NH₂	Boranamine
239	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
240	N₂H₄	Hydrazine	¹A	C₂
241	N₂H₄⁺	hydrazine cation	²A_G	C_2h
242	CH₃NH₂	methyl amine	¹A^'	C_s
243	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
244	SiH₃NH₂	Silane, amino
245	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
246	BH₃PH₃	borane phosphine
247	BH₃NH₃	borane ammonia	¹A₁	C_3v
248	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
249	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
250	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
251	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
252	N₂H₇⁺	ammonia ammonium dimer
253	LiO	lithium oxide	²Σ	C_∞v
254	LiS	Lithium monosulfide	²Π	C_∞v
255	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
256	NaO	sodium monoxide	²Σ	C_∞v
257	NaS	Sodium sulfide	²Π	C_∞v
258	CaO	Calcium monoxide	¹Σ	C_∞v
259	CaS	Calcium sulfide	¹Σ	C_∞v
260	BO	boron monoxide	²Σ	C_∞v
261	ScO	Scandium monoxide	²Σ	C_∞v
262	CO	Carbon monoxide	¹Σ	C_∞v
263	CO^-	carbon monoxide anion	²Π	C_∞v
264	CO⁺	carbon monoxide cation	²Σ	C_∞v
265	TiO	Titanium monoxide	³Δ	C_∞v
266	GeO	Germanium monoxide	¹Σ	C_∞v
267	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
268	GeS	Germanium monosulfide	¹Σ	C_∞v
269	SiSe	Silicon Monoselenide
270	SiSe⁺	Silicon Monoselenide cation
271	NO	Nitric oxide	²Π	C_∞v
272	NO^-	nitric oxide anion	³Σ	C_∞v
273	NO⁺	nitric oxide cation	¹Σ	C_∞v
274	NS	Mononitrogen monosulfide	²Π	C_∞v
275	PO	Phosphorus monoxide	²Π	C_∞v
276	PS	phosphorus sulfide	²Σ	C_∞v
277	VO	Vanadium monoxide	⁴Σ^-
278	NSe	Nitrogen monoselenide	²Π	C_∞v
279	AsS	Arsenic monosulfide	²Π	C_∞v
280	PSe	Phosphorus monoselenide	²Π	C_∞v
281	AsSe	Arsenic monoselenide	²Π	C_∞v
282	O₂	Oxygen diatomic	³Σ_g	D_∞h
283	O₂^-	oxygen diatomic anion	²Π	D_∞h
284	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
285	SO	Sulfur monoxide	³Σ	C_∞v
286	SO⁺	sulfur monoxide cation	²Π	C_∞v
287	S₂	Sulfur diatomic	³Σ_g	D_∞h
288	SeO	Selenium monoxide	³Σ	C_∞v
289	LiOH	lithium hydroxide	¹Σ	C_∞v
290	BeOH	beryllium monohydroxide	²A^'	C_s
291	BeOH	beryllium monohydroxide	²Σ	C_∞v
292	HBO	Boron hydride oxide	¹Σ	C_∞v
293	COH	Hydroxymethylidyne
294	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
295	HCO^-	formyl anion	¹A^'	C_s
296	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
297	NOH	Hydroxyimidogen	³A^"	C_s
298	NOH⁺	O-protonated nitric oxide	²A^'	C_s
299	HO₂	Hydroperoxy radical	²A^"	C_s
300	HO₂⁺	Hydroperoxy cation	³A^"	C_s
301	HSO⁺	Sulfur Monoxide, S-protonated
302	SOH	Sulfur Hydroxide
303	SOH⁺	Sulfur Monoxide, protonated
304	H₂CO	Formaldehyde	¹A₁	C_2v
305	H₂CO^-	formaldehyde anion	²A^'	C_s
306	H₂CO^-	formaldehyde anion
307	H₂CO⁺	formaldehyde cation	²B₂	C_2v
308	H₂CS	Thioformaldehyde	¹A₁	C_2v
309	H₂CS^-	thioformaldehyde anion
310	H₂CS^-	thioformaldehyde anion
311	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
312	H₂NO	nitroxide	²B₁	C_2v
313	H₂NO	nitroxide	²A^'	C_s
314	H₂O₂	Hydrogen peroxide	¹A	C₂
315	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
316	H₂OO	water oxide
317	HOSH	hydrogen thioperoxide
318	H₂S₂	Disulfane	¹A	C₂
319	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
320	CH₂OH	Hydroxymethyl radical	²A	C₁
321	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
322	CH₃O^-	methoxy anion	¹A₁	C_3v
323	CH₃O⁺	Methoxy cation	³A₁	C_3v
324	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
325	NH₂OH	hydroxylamine	¹A^'	C_s
326	NH₂OH⁺	Hydroxylamine cation
327	H₂POH	Phosphinous acid	¹A₁^'	CS trans
328	H₂POH	Phosphinous acid	¹A₁^'	CS cis
329	H₃PO	Phosphine oxide	¹A₁	C_3v
330	NH₂SH	Thiohydroxylamine
331	NH₂SH	Thiohydroxylamine
332	NH₃S	sulfidoazane
333	CH₃OH	Methyl alcohol	¹A^'	C_s
334	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
335	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
336	CH₃SH	Methanethiol	¹A^'	C_s
337	CH₃SH⁺	Methanethiol cation	²A^"	C_s
338	SiH₃OH	silanol
339	NH₂OH₂⁺	protonated hydroxylamine
340	NH₃OH⁺	N-protonated hydroxylamine
341	H₂OH₂O	water dimer	¹A^'	C_s
342	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
343	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
344	LiF	lithium fluoride	¹Σ	C_∞v
345	LiCl	lithium chloride	¹Σ	C_∞v
346	NaF	sodium fluoride	¹Σ	C_∞v
347	NaF⁺	sodium fluoride cation	²Σ	C_∞v
348	NaCl	Sodium Chloride	¹Σ	C_∞v
349	LiBr	Lithium Bromide	¹Σ	C_∞v
350	LiF⁺	lithium fluoride cation	²Π	C_∞v
351	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
352	TiCl	Titanium Monochloride	⁴Σ	C_∞v
353	ZnF	Zinc monofluoride	²Σ	C_∞v
354	CaBr	Calcium monobromide
355	AlCl	Aluminum monochloride	¹Σ	C_∞v
356	ScF	Scandium monofluoride	¹Σ	C_∞v
357	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
358	AlBr	Aluminum monobromide
359	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
360	CF	Fluoromethylidyne	²Π	C_∞v
361	SiF	silicon monofluoride	²Π	C_∞v
362	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
363	CBr	Carbon monobromide	²Π	C_∞v
364	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
365	GeCl⁺	Germanium monochloride cation
366	SiBr	Silicon monobromide	²Π	C_∞v
367	SiBr⁺	Silicon monobromide cation
368	NCl	nitrogen monochloride	³Σ	C_∞v
369	AsF	Arsenic monofluoride	³Σ	C_∞v
370	AsCl	Arsenic monochloride	³Σ	C_∞v
371	PBr	Phosphorus monobromide
372	FO	Oxygen monofluoride	²Π	C_∞v
373	SF	Monosulfur monofluoride	²Π	C_∞v
374	SCl	sulfur monochloride	²Π	C_∞v
375	BrO	Bromine monoxide	²Π	C_∞v
376	SeF	Selenium monofluoride	²Π	C_∞v
377	SeCl	Selenium monochloride	²Π	C_∞v
378	BrCl	Bromine monochloride	¹Σ	C_∞v
379	F₂	Fluorine diatomic	¹Σ_g	D_∞h
380	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
381	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
382	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
383	ClF⁺	clorine monofluoride cation	²Π	C_∞v
384	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
385	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
386	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
387	BrF	Bromine monofluoride	¹Σ	C_∞v
388	Br₂	Bromine diatomic	¹Σ_g	D_∞h
389	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
390	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
391	HCF	Fluoromethylene	¹A^'	C_s
392	HCF	Fluoromethylene	³A^"	C_s
393	HOCl	hypochlorous acid	¹A^'	C_s
394	HOCl⁺	hypochlorous acid cation
395	F₂H⁺	Fluorine, protonated	¹A^'	C_s
396	ClFH⁺	Chlorine fluoride, F-protonated
397	FClH⁺	Chlorine fluoride, Cl-protonated
398	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
399	CH₂Br	bromomethyl radical
400	CH₂F	fluoromethyl radical	²A	C_s
401	CH₂F⁺	fluoromethyl cation
402	CH₂Cl⁺	chloromethyl cation
403	CH₂Cl	chloromethyl radical	²A^'	C_s
404	CH₂Cl	chloromethyl radical	²B₁	C_2v
405	NH₂Cl	chloramine	¹A^'	C_s
406	CH₃F⁺	methyl fluoride cation
407	CH₃F	Methyl fluoride	¹A₁	C_3v
408	CH₃Cl	Methyl chloride	¹A₁	C_3v
409	SiH₃Cl	chlorosilane	¹A₁	C₁
410	CH₃Br	methyl bromide	¹A₁	C_3v
411	SiH₃Br	bromosilane	¹A₁	C_3v
412	CH₃ClH⁺	methyl chloride, protonated
413	NH₄Cl	Ammonium chloride
414	LiNe⁺	Lithium Neon cation
415	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
416	Ar₂	Argon diatomic	¹S_g	D_∞h
417	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
418	Li₃	Lithium trimer	²B₂	C_2v
419	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
420	C₃	carbon trimer	¹Σ_g	D_∞h
421	C₃	carbon trimer	¹A₁	C_2v
422	C₃H₃	cyclopropenyl radical	²A^'	C_s
423	C₃H₄	cyclopropene	¹A₁	C_2v
424	CH₃CCH	propyne	¹A^'	C_3v
425	C₃H₅	Allyl radical	²A^"	C_s
426	CH₂CHCH₃	Propene	¹A^'	C_s
427	C₃H₇	n-Propyl radical	²A^"	C₁
428	C₃H₇⁺	cyclopropane, protonated
429	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
430	C₃H₈	Propane	¹A₁	C_2v
431	Si₃H₈	trisilane
432	LiCN	lithium cyanide	¹Σ	C*V LiCN
433	LiCN	lithium cyanide	¹A^'	C_s
434	LiCN	lithium cyanide	¹Σ	C*V LiNC
435	NaCN	Sodium Cyanide	¹Σ	C_∞v
436	NaCN	Sodium Cyanide	¹A	C_s
437	NaCN	Sodium Cyanide	¹Σ	C_∞v
438	ZnCN	Zinc monocyanide	²Σ	C_∞v
439	ZnNC	Zinc isocyanide	²Σ	C_∞v
440	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
441	NCN	Cyanoimidogen	³Σ_g	D_∞h
442	NCN	Cyanoimidogen	¹Σ_g	D_∞h
443	N₃	azide radical	²Π_g	D_∞h
444	N₃⁺	azide cation	³Σ_g	D_∞h
445	N₃⁺	azide cation	³Σ	C_∞v
446	HCCN	cyanomethylene	³A^"	C_s
447	HCCN	cyanomethylene	³Σ	C_∞v
448	HCCN	cyanomethylene
449	HN₃⁺	Hydrazoic acid cation
450	HNCNH	diiminomethane	¹A	C₂
451	NH₂CN	cyanamide	¹A₁	C_2v
452	HNNNH⁺	1,2-Triazadienium
453	NH₂NN⁺	hydrazoic acid, protonated
454	CH₃CN	Acetonitrile	¹A₁	C_3v
455	CH₃CN^-	acetonitrile anion	²E	C_3v
456	CHNCH₂	2H-Azirine
457	CHNHCH	1H-Azirine
458	H₂CCNH	Ethenimine
459	H₂CNCH	methyleneaminomethylene
460	HCCNH₂	Ethynamine
461	HCNCH₂⁺	2H-Azirine cation
462	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
463	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
464	NH₂CNH⁺	cyanamide, cn protonated
465	NH₃CN⁺	cyanamide, amine protonated
466	CH₂CHNH	vinylazine	²A^"	CS cis
467	CH₂CHNH	vinylazine	²A^"	CS trans
468	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
469	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
470	CH₃CH₂NH₂	Ethylamine
471	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
472	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
473	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
474	Li₂O	dilithium oxide	¹Σ_g	D_∞h
475	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
476	Li₂S	dilithium sulfide	¹A₁	C_2v
477	Na₂O	disodium monoxide	¹Σ_g	Linear
478	Na₂O	disodium monoxide	¹A₁	C_2v
479	Na₂S	Sodium sulfide
480	Na₂S	Sodium sulfide
481	NaO₂	Sodium superoxide
482	CCO	Dicarbon monoxide	³Σ	C_∞v
483	CCO	Dicarbon monoxide	¹Π	C_∞v
484	NCO	isocyanato radical	²Π	C_∞v
485	N₂O	Nitrous oxide	¹Σ	C_∞v
486	N₂O^-	Nitrous oxide anion	²A^'	C_s
487	OCS	Carbonyl sulfide	¹Σ	C_∞v
488	CS₂	Carbon disulfide	¹Σ_g	D_∞h
489	TiO₂	Titanium dioxide	¹A₁	C_2v
490	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
491	OCSe	Carbonyl selenide	¹Σ	C_∞v
492	SCSe	Carbon sulfide selenide
493	CSe₂	Carbon diselenide	¹A₁	D_∞h
494	NO₂	Nitrogen dioxide	²A₁	C_2v
495	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
496	NSO	sulfinyl amidogen
497	SNO	Nitrogen oxide sulfide
498	O₃	Ozone	¹A₁	C_s
499	S₃	Sulfur trimer	¹A₁	C_2v
500	S₃	Sulfur trimer
501	S₃⁺	Sulfur trimer cation	²B₂	C_2v
502	SeO₂	Selenium dioxide	¹A₁	C_2v
503	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
504	HCCO	ketenyl radical	²Π	C_∞v
505	HCCO	ketenyl radical	²A^"	C_s
506	HCNO	fulminic acid	¹Σ	C_∞v
507	HCNO	fulminic acid	¹A^'	C_s
508	HNCS	Isothiocyanic acid
509	HNCS	Isothiocyanic acid
510	HSCN	thiocyanic acid	¹A^'	C_s
511	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
512	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
513	HOCO	Hydrocarboxyl radical	¹A^'	cis
514	HOCO	Hydrocarboxyl radical	¹A^'	trans
515	O₃H⁺	protonated ozone	¹A^'	C_s
516	O₃H⁺	protonated ozone
517	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
518	C₂H₂O	Oxirene	¹A₁	C_2v
519	CH₂CO	Ketene	¹A₁	C_2v
520	CH₂CS	Thioketene
521	Be(OH)₂	Beryllium hydroxide
522	Be(OH)₂	Beryllium hydroxide
523	NH₂NO	Nitrosamide	¹A	C₁
524	H₂COO	Dioxymethyl radical	²A^'	C_s
525	H₂COO⁺	dioxymethyl cation	²A^'	C_s
526	HCOOH	Formic acid	¹A^'	C_s
527	HCOOH	Formic acid
528	HSSSH	trisulfane	¹A^'	C_s
529	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
530	BH₃CO	Borane carbonyl	¹A₁	C_3v
531	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
532	CH₂COH⁺	ketene, protonated
533	CH₂NOH	formaldoxime	¹A^'	C_s
534	CH₃NO	nitrosomethane	¹A^'	C_s
535	CNOH₃	1,2-oxaziridine	¹A	C₁
536	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
537	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
538	CHSNH₂	thioformamide
539	NHCHSH	Methanimidothioic acid
540	C₂H₄O	Ethylene oxide	¹A₁	C_2v
541	C₂H₄O⁺	ethylene oxide cation
542	CH₃CHO	Acetaldehyde	¹A^'	C_s
543	CH₃CHO⁺	acetaldehyde cation
544	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
545	C₂H₄S	Thiirane	¹A₁	C_2v
546	CH₂CHSH	Ethenethiol
547	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
548	NH₂CHOH⁺	Formamide, O-protonated
549	CH₃SSH	Hydrogen methyl disulfide
550	HSCH₂SH	Methanedithiol
551	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
552	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
553	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
554	NH₂CH₂OH	aminomethanol
555	CH₃CH₂SH	ethanethiol	¹A^'	C_s
556	CH₃CH₂SH	ethanethiol	¹A	C₁
557	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
558	CH₃SCH₃⁺	dimethyl sulfide cation
559	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
560	CuF₂	Copper difluoride	²Π_g	D_∞h
561	CNF	iso cyanogen fluoride	¹Σ	C_∞v
562	BrCN	Cyanogen bromide	¹Σ	C_∞v
563	CaBr₂	Calcium dibromide
564	FCO	Carbonyl fluoride	²A^'	C_s
565	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
566	ClCO	carbonyl monochloride	²A^'	C_s
567	BF₂	Boron difluoride radical	²A₁	C_2v
568	FNS	Thionitrosyl fluoride	¹A^'	C_s
569	FSN	Thiazyl fluoride	¹A^'	C_s
570	OPCl	Phosphorus oxychloride
571	CF₂	Difluoromethylene	¹A₁	D_∞h
572	CFCl	chlorofluoromethylene	¹A^'	C_s
573	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
574	CBr₂	dibromomethylene	¹A₁	C_2v
575	CBr₂	dibromomethylene	³B₁	C_2v
576	OClO^-	Chlorine dioxide anion	¹A^'	C_s
577	ClSO	Sulfur chloride oxide	²A^"	C_s
578	BrOO	Bromine dioxide
579	OBrO	Bromine dioxide radical	²B₁	C_2v
580	PF₂	Phosphorus difluoride
581	FClO	chlorosyl fluoride	¹A^'	C_s
582	ClOF	Chlorine hypofluorite	¹A^'	C_s
583	SF₂	sulfur difluoride	¹A₁	C_2v
584	SCl₂	Sulfur dichloride	¹A₁	C_2v
585	SFCl	Sulfur chloride fluoride
586	HCCCl	Chloroacetylene	¹Σ	C_∞v
587	HCCBr	bromoacetylene	¹Σ	C_∞v
588	HFCO⁺	formyl fluoride cation	²A^'	C_s
589	CHCl₂	dichloromethyl radical	²B₁	C_2v
590	CHCl₂	dichloromethyl radical	²A^'	C_s
591	CHF₂⁺	difluoromethyl cation
592	CHFCl	Chlorofluoromethyl radical
593	CHFCl⁺	Chlorofluoromethyl cation
594	CHCl₂⁺	dichloromethyl cation
595	CHBr₂	dibromomethyl radical
596	NHF₂	difluoramine
597	NHCl₂	dichloroamine
598	SiH₂F₂	difluorosilane
599	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
600	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
601	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
602	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
603	CH₂FOH	fluoromethanol
604	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
605	CHClCH₃	1-chloroethyl radical	²A	C₁
606	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
607	C₄	Carbon tetramer	³Σ_g	D_∞h
608	C₄	Carbon tetramer
609	C₄H₂	Diacetylene	¹Σ_g	D_∞h
610	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
611	C₄H₄	Tetrahedrane
612	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
613	C₄H₈	methylcyclopropane	¹A^'	C_s
614	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
615	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
616	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
617	Li₃N	trilithium nitride	¹A^'	D_3h
618	Li₃N	trilithium nitride	¹A₁	C_3v
619	C₂N₂	Cyanogen	¹Σ_g	D_∞h
620	As₄	Arsenic tetramer	¹A₁	T_d
621	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
622	H₂CNCN	cyanamide, methylene
623	HNCCNH	Ethenediimine
624	CH₃N₃	methyl azide	¹A^'	C_s
625	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
626	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
627	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
628	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
629	H₂NCHCHNH₂	diaminoethylene
630	CH₇N₃	triaminomethane
631	C₄H₈	cyclobutane	¹A₁	D_2d
632	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
633	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
634	N(SiH₃)₃	trisilylamine
635	(CH₃)₃NH⁺	protonated trimethyl amine
636	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
637	C₃O	Tricarbon monoxide	¹Σ	C_∞v
638	ONNO	NO dimer	¹A_g	trans C2H
639	ONNO	NO dimer	¹A₁	cis C2V
640	S₂N₂	Disulfur dinitride	¹A_G	D_2h
641	CO₃	Carbon trioxide	¹A₁	C_2v
642	CS₃^--	Carbonotrithioate
643	NO₃^-	nitrate anion	¹A₁^'	D_3h
644	SO₃	Sulfur trioxide	¹A₁^'	D_3h
645	S₄	Sulfur tetramer
646	S₄	Sulfur tetramer
647	S₄	Sulfur tetramer
648	NH₂NO₂	nitramide	¹A^'	C_s
649	C₃H₂O	Propadienal
650	C₃H₂O	Propadienal
651	H₂SO₃	Sulfurous acid	¹A^'	C_s
652	CH₃NCO	methylisocyante
653	HOCH₂CN	cyanomethanol
654	CH₃NO₂	Methane, nitro-	¹A^'	C_s
655	NH₂COOH	Carbamic acid	¹A^'	C_s
656	NH₂COOH	Carbamic acid	¹A	C₁
657	H₃AlO₃	Aluminum hydroxide
658	NH₂CONH₂	Urea	¹A	C₂
659	NH₂CONH₂	Urea	¹A^'	C_s
660	NH₂CONH₂	Urea	¹A₁	C_2v
661	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
662	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
663	CH₃COCH₂	Acetonyl radical	²A^"	C_s
664	CH₂C(OH)NH₂	1-amino vinyl alchohol
665	CH₃C(OH)=NH	Ethaninidic acid
666	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
667	HCONHCH₃	N-methylformamide	¹A^'	CS cis
668	HCONHCH₃	N-methylformamide	¹A^'	CS trans
669	CH₃CSNH₂	Ethanethioamide
670	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
671	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
672	C₃H₅OH	Cyclopropanol	¹A	C₁
673	C₃H₆O	2-Propen-1-ol	¹A	C₁
674	C₃H₆O	Acetone enol	¹A^'	C_s
675	C₃H₆O	Oxetane	¹A₁	C_2v
676	C₃H₆O	Oxetane	¹A^'	C_s
677	CH₃CH₂CHO	Propanal	¹A^'	C_s
678	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
679	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
680	Li₂F₂	Lithium fluoride dimer
681	FNO₂	Nitryl fluoride	¹A₁	C_2v
682	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
683	ClONO	chlorine nitrite	¹A^'	CS cis
684	CF₂O⁺	Carbonic difluoride cation
685	BF₃⁺	boron trifluoride cation	²B₂	C_2v
686	BF₃⁺	boron trifluoride cation
687	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
688	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
689	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
690	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
691	CF₂Cl	difluorochloromethyl radical
692	SiF₃	Silicon trifluoride radical	²A₁	C_3v
693	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
694	CFCl₂	dichlorofluoromethyl radical
695	CBr₃	tribromomethyl radical
696	ClO₂F	Chloryl fluoride	¹A^'	C_s
697	ClOOCl	Dichlorine dioxide	¹A	C₂
698	SSCl₂	Thiothionyl chloride
699	NCl₃	nitrogen trichloride	¹A₁	C_3v
700	AsCl₃	Arsenous trichloride	¹A₁	C_3v
701	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
702	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
703	ClF₃	Chlorine trifluoride	¹A₁	C_2v
704	HClO₃	Chloric Acid	¹A^'	C_s
705	HClO₃	Chloric Acid	¹A	C₁
706	SiHF₃	trifluorosilane
707	CHFClBr	fluorochlorobromomethane	¹A	C₁
708	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
709	CHBr₂F	dibromofluoromethane
710	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
711	AsF₃H⁺	Arsenic trifluoride, protonated
712	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
713	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
714	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
715	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
716	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
717	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
718	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
719	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
720	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
721	CH₂CHCH₂F	Allyl Fluoride
722	CH₃CHCHF	trans-1-Fluoro-1-propene
723	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
724	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
725	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
726	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
727	B₅H₉	pentaborane9
728	C₅H₄	pentatetraene
729	C₅H₆	Propellane	¹A₁	D_3h
730	C₅H₈	Bicyclo[1.1.1]pentane
731	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
732	CH₂N₄	1H-Tetrazole	¹A^'	C_s
733	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
734	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
735	C₄H₄N	pyrrolide radical	²A₂	C_2v
736	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
737	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
738	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
739	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
740	C₄H₅N	Pyrrole	¹A₁	C_2v
741	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
742	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
743	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
744	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
745	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
746	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
747	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
748	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
749	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
750	ONONO	Nitrosyl nitrite	¹A₁	C_2v
751	CHOOCHO	diformyl ether
752	C₃H₃NO	Oxazole	¹A^'	C_s
753	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
754	C₄H₄Se	selenophene
755	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
756	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
757	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
758	CH₂CHSCHCH₂	Divinyl sulfide
759	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
760	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
761	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
762	C₄H₁₀O	Methyl propyl ether	¹A	C₁
763	C₄H₉SH	1-Butanethiol
764	BrONO₂	Bromine nitrate	¹A^'	C_s
765	TiF₄	Titanium tetrafluoride	¹A₁	T_d
766	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
767	CBrCl₂F	bromodichlorofluoromethane
768	CBr₂ClF	dibromochlorofluoromethane
769	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
770	CFBr₃	fluorotribromomethane	¹A₁	C_3v
771	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
772	SiBr₄	Silicon tetrabromide	¹A₁	T_d
773	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
774	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
775	SeF₄	Selenium tetrafluoride
776	CH₂ClCCCl	1,3-dichloropropyne
777	CHCl₂CCH	3,3-dichloropropyne
778	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
779	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
780	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
781	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
782	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
783	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
784	C₂H₂N₂O	Furazan
785	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
786	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
787	C₆H₂	hexatriyne	¹Σ_g	D_∞h
788	C₆H₆	Prismane
789	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
790	C₆H₆	Benzvalene	¹A₁	C_2v
791	C₆H₆	Dewar Benzene
792	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
793	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
794	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
795	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
796	C₆H₁₀	3-Hexyne	¹A₁	C_2v
797	C₆H₁₂	hex-1-ene	¹A^'	C_s
798	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
799	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
800	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
801	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
802	C₃H₂O₃	vinylene carbonate
803	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
804	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
805	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
806	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
807	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
808	C₅H₆O	2H-Pyran
809	C₅H₆O	Pentadienal
810	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
811	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
812	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
813	C₅H₈O	Cyclopentanone	¹A	C₂
814	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
815	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
816	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
817	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
818	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
819	C₄F₂	difluorobutadiyne
820	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
821	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
822	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
823	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
824	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
825	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
826	SiF₅^-	silicon pentafluoride anion
827	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
828	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
829	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
830	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
831	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
832	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
833	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
834	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
835	C₄H₈O₂	Butanoic acid	¹A	C₁
836	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
837	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
838	CH(CN)₃	tricyanomethane
839	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
840	C₅H₈O₂	Acetylacetone	¹A	C₂
841	C₆H₁₂O	Oxepane
842	F₂CCCF₂	tetrafluoroallene
843	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
844	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
845	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
846	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
847	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
848	SeF₆	Selenium hexafluoride	¹A_1G	O_h
849	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
850	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
851	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
852	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
853	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
854	S₄N₄	Tetrasulfur tetranitride
855	C₅H₉NO₂	Proline	¹A	C₁
856	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
857	C₆H₄Cl₂	1,4-dichlorobenzene
858	C₆H₅NO	nitrosobenzene	¹A^'	C_s
859	C(CN)₄	tetracyanomethane	¹A₁	T_d
860	C₃F₆	hexafluoropropene
861	C₈H₁₈O	1-Octanol
862	C₁₀H₈	Azulene	¹A₁	C_2v
863	C₁₀H₈	naphthalene	¹A_g	D_2h
864	C₁₂H₈	biphenylene	¹A_g	D_2h
865	S₂F₁₀	disulphur decafluoride

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	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH	Potassium hydride	kh
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH^-	berylium monohydride anion	beh-
42	BeH⁺	beryllium monohydride cation	beh+
43	MgH^-	magnesium monohydride anion	mgh-
44	MgH⁺	magnesium monohydride cation	mgh+
45	CaH	Calcium monohydride	cah
46	CaH⁺	Calcium monohydride cation	cah+
47	ZnH	Zinc monohydride	znh
48	BeH₂	beryllium dihydride	beh2
49	CaH₂	Calcium Hydride	cah2
50	ZnH₂	Zinc hydride	znh2
51	B	Boron atom	b
52	B^-	Boron atom anion	b-
53	B⁺	Boron atom cation	b+
54	Ga	Gallium atom	ga
55	Ga^-	Gallium atom anion	ga-
56	Ga⁺	Gallium atom cation	ga+
57	BH^-	boron monohydride anion	bh-
58	BH⁺	boron monohydride cation	bh+
59	AlH	aluminum monohydride	alh
60	AlH^-	aluminum monohydride anion	alh-
61	AlH⁺	aluminum monohydride cation	alh+
62	GaH	Gallium monohydride	gah
63	BH₂	boron dihydride	bh2
64	BH₂^-	boron dihydride anion	bh2-
65	BH₂⁺	Boron dihydride cation	bh2+
66	AlH₂	aluminum dihydride	alh2
67	AlH₂^-	aluminum dihydride anion	alh2-
68	AlH₂⁺	aluminum dihydride cation	alh2+
69	BH₃	boron trihydride	bh3
70	BH₃^-	boron trihydride anion	bh3-
71	AlH₃⁺	aluminum trihydride cation	alh3+
72	GaH₃	Gallium trihydride	gah3
73	AlH₄^-	Aluminum tetrahydride anion	alh4-
74	C^-	Carbon atom anion	c-
75	C⁺	Carbon atom cation	c+
76	Si	Silicon atom	si
77	Si⁺	Silicon atom cation	si+
78	Ti	Titanium atom	ti
79	Ti^-	Titanium atom anion	ti-
80	Ti⁺	Titanium atom cation	ti+
81	Ge	Germanium atom	ge
82	Ge^-	Germanium anion	ge-
83	Ge⁺	Germanium cation	ge+
84	Sn	Tin atom	sn
85	Sn⁺	Tin cation	sn+
86	CH	Methylidyne	ch
87	CH^-	methylidyne anion	ch-
88	CH⁺	Methylidyne cation	ch+
89	SiH^-	silicon monohydride anion	sih-
90	SiH₂^-	silicon dihydride anion	sih2-
91	SiH₂⁺	silicon dihydride cation	sih2+
92	GeH₂^-	germylene anion	geh2-
93	SiH₃^-	Silyl anion	sih3-
94	GeH₃	Germyl radical	geh3
95	GeH₃⁺	germyl cation	geh3+
96	CD₄	methane-d4	cd4
97	CH₂D₂	methane-d2	ch2d2
98	CH₃D	methane-d	ch3d
99	CH₄⁺	Methane cation	ch4+
100	CHD₃	methane-d3	chd3
101	SiH₄⁺	Silane cation	sih4+
102	SnH₄	Stannane	snh4
103	N^-	Nitrogen atom anion	n-
104	N⁺	Nitrogen atom cation	n+
105	P^-	Phosphorus atom anion	p-
106	P⁺	Phosphorus atom cation	p+
107	Sb	Antimony atom	sb
108	NH	Imidogen	nh
109	NH^-	Imidogen anion	nh-
110	NH⁺	imidogen cation	nh+
111	PH^-	phosphorus monohydride anion	ph-
112	PH⁺	phosphorus monohydride cation	ph+
113	AsH	Arsenic monohydride	ash
114	AsH⁺	Arsenic monohydride cation	ash+
115	SbH	Antimony monohydride	sbh
116	ND₂	Amidogen-d2	nd2
117	NH₂^-	amino anion	nh2-
118	PH₂	Phosphino radical	ph2
119	PH₂^-	Phosphino anion	ph2-
120	PH₂⁺	Phosphino cation	ph2+
121	AsH₂	Arsenic dihydride	ash2
122	AsH₂⁺	Arsenic dihydride cation	ash2+
123	ND₃	Ammonia-d3	nd3
124	AsH₃⁺	Arsine cation	ash3+
125	SbH₃	Stibine	sbh3
126	AsH₄⁺	Arsonium	ash4+
127	O^-	Oxygen atom anion	o-
128	O⁺	Oxygen atom cation	o+
129	Cr	Chromium atom	cr
130	Te	Tellurium atom	te
131	Te⁺	Tellurium atom cation	te+
132	DO	Hydroxyl-d	od
133	DS	Mercapto-d	ds
134	CrH	Chromium hydride	crh
135	TeH	Telluryl radical	teh
136	D₂O	Deuterium oxide	d2o
137	D₂S	Hydrogen sulfide-d2	d2s
138	H₂S^-	Hydrogen sulfide anion	h2s-
139	H₂Te	Hydrogen Telluride	h2te
140	Mn	Manganese atom	mn
141	I	Iodine atom	iodine
142	I^-	Iodine atom anion	iodine-
143	I⁺	Iodine atom cation	iodine+
144	DF	Hydrofluoric acid-d	df
145	HF^-	hydrogen fluoride anion	hf-
146	HF⁺	hydrogen fluoride cation	hf+
147	DCl	Hydrochloric acid-d	dcl
148	HCl	Hydrogen chloride	hcl
149	HCl^-	hydrogen chloride anion	hcl-
150	HI	Hydrogen iodide	hi
151	HI⁺	Hydrogen iodide cation	hi+
152	H₂F⁺	dihydrogen fluoride cation	h2f+
153	H₂I⁺	Iodonium	h2i+
154	Ne^-	Neon atom anion	ne-
155	Ne⁺	Neon atom cation	ne+
156	Ar	Argon atom	ar
157	Ar^-	Argon atom anion	ar-
158	Ar⁺	Argon atom cation	ar+
159	Fe	Iron atom	fe
160	Xe	Xenon atom	xe
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	lina
169	NaLi^-	lithium sodium anion	lina-
170	NaLi⁺	lithium sodium cation	lina+
171	LiK	Lithium Potassium	lik
172	Na₂	Sodium diatomic	na2
173	NaK	Sodium Potassium	nak
174	NaK⁺	Sodium Potassium diatomic cation	nak+
175	K₂	Potassium diatomic	k2
176	Cu₂	Copper diatomic	cu2
177	LiBe	Lithium Beryllium	libe
178	LiMg	Lithium magnesium	limg
179	NaBe	Sodium Beryllium	nabe
180	NaMg	Sodium Magnesium	namg
181	Be₂^-	Beryllium diatomic anion	be2-
182	Be₂⁺	Beryllium diatomic cation	be2+
183	Mg₂^-	magnesium diatomic anion	mg2-
184	Mg₂⁺	magnesium diatomic cation	mg2+
185	B₂^-	Boron diatomic anion	b2-
186	Al₂	Aluminum diatomic	al2
187	Al₂^-	aluminum diatomic anion	al2-
188	Al₂⁺	aluminum diatomic cation	al2+
189	LiBH₄	Lithium borohydride	libh4
190	Al₂H₆	dialane	al2h6
191	LiC	Lithium Carbide	lic
192	BC	boron monocarbide	bc
193	BC^-	boron monocarbide anion	bc-
194	BC⁺	boron monocarbide cation	bc+
195	C₂^-	carbon diatomic anion	c2-
196	SiC^-	silicon monocarbide anion	sic-
197	SiC⁺	silicon monocarbide cation	sic+
198	Si₂	Silicon diatomic	si2
199	Si₂^-	silcon diatomic anion	si2-
200	Si₂⁺	silcon diatomic cation	si2+
201	GeC	Germanium monocarbide	gec
202	Ge₂	Germanium diatomic	ge2
203	C₂H⁺	Ethynyl cation	c2h+
204	ZnCH₂	Zinc methylene	znch2
205	C₂H₂	Acetylene	c2h2
206	CCH₂	vinylidene	vinylidene
207	Si₂H₂	disilyne	si2h2
208	CuCH₃	monomethyl copper	cuch3
209	ZnCH₃	Zinc monomethyl	znch3
210	C₂H₄	Ethylene	c2h4
211	CH₃CH	methylmethylene	ch3ch
212	CH₂SiH₂	silaethylene	ch2sih2
213	C₂H₅^-	Ethyl anion	c2h5-
214	C₂H₅⁺	Ethyl cation	c2h5+
215	C₂H₆⁺	ethane cation	c2h6+
216	CH₃SiH₃	methyl silane	ch3sih3
217	GeH₃CH₃	methyl germane	geh3ch3
218	C₂H₇⁺	Ethane, protonated	c2h7+
219	LiN	Lithium Nitride	lin
220	LiN⁺	Lithium Nitride cation	lin+
221	BeN	Beryllium mononitride	ben
222	BeN^-	Beryllium mononitride anion	ben-
223	BN^-	boron nitride anion	bn-
224	AlN^-	aluminum mononitride anion	aln-
225	AlN⁺	aluminum mononitride cation	aln+
226	GaN	Gallium mononitride	gan
227	BN⁺	boron nitride cation	bn+
228	AlN	Aluminum nitride	aln
229	CN⁺	Cyano cation	cn+
230	CP	Carbon monophosphide	cp
231	CP^-	carbon monophosphide anion	cp-
232	CP⁺	carbon monophosphide cation	cp+
233	SiN	Silicon nitride	sin
234	SiN^-	silicon mononitride anion	sin-
235	SiN⁺	silicon mononitride cation	sin+
236	SiP^-	Silicon monophosphide anion	sip-
237	SiP⁺	Silicon monophosphide cation	sip+
238	TiN	Titanium mononitride	tin
239	PN	Phosphorus mononitride	pn
240	PN^-	phosphorus nitride anion	pn-
241	PN⁺	phosphorus nitride cation	pn+
242	P₂^-	phosphorus diatomic anion	p2-
243	P₂⁺	phosphorus diatomic cation	p2+
244	AsN	Arsenic mononitride	asn
245	AsP	Arsenic monophosphide	asp
246	SbN	Antimony nitride	sbn
247	As₂	Arsenic diatomic	as2
248	HNB	hydrogen nitrogen boron	hnb
249	HNC	hydrogen isocyanide	hnc
250	HCN^-	Hydrogen cyanide anion	hcn-
251	HCP	Phosphaethyne	hcp
252	HCP⁺	Phosphaethyne cation	hcp+
253	NNH	Dinitrogen monohydride	nnh
254	HPO	Hydrogen phosphorus oxide	hpo
255	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
256	CNH₂	Aminomethylidyne radical	cnh2
257	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
258	H₂CN	Dihydrogen cyanide radical	h2cn
259	H₂CN⁺	hydrocyanonium cation	h2cn+
260	HCNH	methyleneazane	hcnh
261	HCNH⁺	N-protonated HCN	hcnh+
262	H₂NN	Isodiazene	h2nn
263	CH₂PH	Phosphaethene	ch3p
264	P₂H₄	Diphosphine	p2h4
265	CH₃PH₂	Methyl phosphine	ch3ph2
266	CH₃NH₃⁺	protonated methylamine	ch3nh3+
267	LiO^-	lithium oxide anion	lio-
268	LiO⁺	lithium oxide cation	lio+
269	NaO^-	sodium oxide anion	nao-
270	NaO⁺	sodium oxide cation	nao+
271	KO	Potassium monoxide	ko
272	KO⁺	Potassium monoxide cation	ko+
273	CuO	Copper Monoxide	cuo
274	LiSe	Lithium monoselenide	lise
275	BeO	beryllium oxide	beo
276	BeO^-	Beryllium monoxide anion	beo-
277	BeO⁺	Beryllium monoxide cation	beo+
278	BeS	beryllium sulfide	bes
279	MgO	magnesium oxide	mgo
280	MgO^-	magnesium oxide anion	mgo-
281	MgO⁺	magnesium oxide cation	mgo+
282	MgS	magnesium sulfide	mgs
283	MgS^-	magnesium sulfide anion	mgs-
284	MgS⁺	magnesium sulfide cation	mgs+
285	ZnO	zinc monoxide	zno
286	ZnS	Zinc sulfide	zns
287	BeS^-	Beryllium monosulfide anion	bes-
288	BeS⁺	Beryllium monosulfide cation	bes+
289	BO^-	boron monoxide anion	bo-
290	AlO	Aluminum monoxide	alo
291	AlO^-	Aluminum monoxide anion	alo-
292	AlO⁺	aluminum monoxide cation	alo+
293	BS	boron sulfide	bs
294	BS^-	boron monosulfide anion	bs-
295	BS⁺	boron monosulfide cation	bs+
296	AlS	Aluminum sulfide	als
297	AlS^-	aluminum monosulfide anion	als-
298	AlS⁺	aluminum monosulfide cation	als+
299	GaO	Gallium monoxide	gao
300	GaS	Gallium monosulfide	gas
301	BO⁺	boron monoxide cation	bo+
302	CS	carbon monosulfide	cs
303	CS^-	carbon monosulfide anion	cs-
304	CS⁺	carbon monosulfide cation	cs+
305	SiO	Silicon monoxide	sio
306	SiO^-	silicon monoxide anion	sio-
307	SiO⁺	silicon monoxide cation	sio+
308	SiS	silicon monosulfide	sis
309	SiS^-	silicon monosulfide anion	sis-
310	SiS⁺	silicon monosulfide cation	sis+
311	CSe	Carbon monoselenide	cse
312	CSe^-	Carbon monoselenide anion	cse-
313	CSe⁺	Carbon monoselenide cation	cse+
314	GeSe	Germanium monoselenide	gese
315	NS^-	nitrogen sulfide anion	ns-
316	NS⁺	nitrogen sulfide cation	ns+
317	PO^-	phosphorus monoxide anion	po-
318	PO⁺	phosphorus monoxide cation	po+
319	PS^-	phosphorus monosulfide anion	ps-
320	PS⁺	phosphorus monosulfide cation	ps+
321	AsO	Arsenic monoxide	aso
322	O₂^--	dioxygen dianion	o2--
323	SO^-	sulfur monoxide anion	so-
324	S₂^-	sulfur diatomic anion	s2-
325	S₂⁺	sulfur diatomic cation	s2+
326	SeO^-	selenium monoxide anion	seo-
327	SeO⁺	selenium monoxide cation	seo+
328	SeS	Selenium monosulfide	ses
329	SeS^-	selenium monosulfide anion	ses-
330	SeS⁺	selenium monosulfide cation	ses+
331	TeO	Tellurium monoxide	teo
332	Se₂	Selenium diatomic	se2
333	Se₂^-	selenium diatomic anion	se2-
334	Se₂⁺	selenium diatomic cation	se2+
335	Te₂	Tellurium diatomic	te2
336	NaOH	sodium hydroxide	naoh
337	KOH	Potassium hydroxide	koh
338	MgOH	magnesium hydroxide	mgoh
339	CaOH	Calcium monohydroxide	caoh
340	HBS	hydrogen boron sulfide	hbs
341	HCO	Formyl radical	hco
342	HCO⁺	Formyl cation	hco+
343	HCS	Thioformyl radical	hcs
344	HCS^-	Thioformyl anion	hcs-
345	HCS⁺	Thioformyl cation	hcs+
346	HNO	Nitrosyl hydride	hno
347	HNO^-	Nitrosyl hydride anion	hno-
348	HNS	Sulfur imide	hns
349	HNS^-	Sulfur imide anion	hns-
350	HO₂^-	Hydroperoxy anion	ho2-
351	HS₂	Thiosulfeno radical	hs2
352	HOCH	hydroxycarbene	hoch
353	H₂CSe	Selenoformaldehyde	h2cse
354	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
355	H₂Se₂	hydrogen diselenide	h2se2
356	CH₃O	Methoxy radical	ch3o
357	CH₃S	thiomethoxy	ch3s
358	NH₃O	Ammonia Oxide	nh3o
359	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
360	CH₃OH⁺	Methyl alcohol cation	ch3oh+
361	CH₃SeH	Methane selenol	ch3seh
362	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
363	H₂ONH₃	Water Ammonia Dimer	h2onh3
364	LiCl^-	lithium chloride anion	licl-
365	LiCl⁺	lithium chloride cation	licl+
366	NaF^-	sodium fluoride anion	naf-
367	KF	Potassium Fluoride	kf
368	NaCl^-	sodium chloride anion	nacl-
369	NaCl⁺	sodium chloride cation	nacl+
370	KCl	Potassium Chloride	kcl
371	CuF	Copper monofluoride	cuf
372	LiBr^-	lithium bromide anion	libr-
373	LiBr⁺	lithium bromide cation	libr+
374	CuCl	Copper monochloride	cucl
375	NaBr	Sodium Bromide	nabr
376	NaBr^-	sodium bromide anion	nabr-
377	NaBr⁺	sodium bromide cation	nabr+
378	KBr	Potassium Bromide	kbr
379	LiI	Lithium Iodide	lii
380	NaI	Sodium Iodide	nai
381	KI	Potassium Iodide	ki
382	LiF^-	lithium fluoride anion	lif-
383	BeF	Beryllium monofluoride	bef
384	BeF^-	Beryllium monofluoride anion	bef-
385	BeF⁺	Beryllium monofluoride cation	bef+
386	BeCl	beryllium monochloride	becl
387	MgF	Magnesium monofluoride	mgf
388	MgF^-	magnesium fluoride anion	mgf-
389	CaF	Calcium monofluoride	caf
390	MgCl	magnesium monochloride	mgcl
391	MgCl^-	magnesium monochloride anion	mgcl-
392	MgCl⁺	magnesium monochloride cation	mgcl+
393	CaCl	calcium monochloride	cacl
394	ZnF^-	Zinc monofluoride anion	znf-
395	ZnF⁺	Zinc monofluoride cation	znf+
396	ZnCl	Zinc monochloride	zncl
397	BeCl^-	beryllium monochloride anion	becl-
398	BeCl⁺	beryllium monochloride cation	becl+
399	BF	Boron monofluoride	bf
400	BF^-	Boron monofluoride anion	bf-
401	BF⁺	Boron monofluoride cation	bf+
402	AlF	Aluminum monofluoride	alf
403	AlF^-	Aluminum monofluoride anion	alf-
404	AlF⁺	Aluminum monofluoride cation	alf+
405	BCl	boron monochloride	bcl
406	BCl^-	boron monochloride anion	bcl-
407	BCl⁺	boron monochloride cation	bcl+
408	AlCl^-	aluminum monochloride anion	alcl-
409	AlCl⁺	aluminum monochloride cation	alcl+
410	BBr	Boron monobromide	bbr
411	GaF	Gallium monofluoride	gaf
412	GaCl	Gallium monochloride	gacl
413	AlI	Aluminum monoiodide	ali
414	GaBr	Gallium monobromide	gabr
415	CF^-	carbon monofluoride anion	cf-
416	CF⁺	carbon monofluoride cation	cf+
417	CCl	carbon monochloride	ccl
418	CCl^-	carbon monochloride anion	ccl-
419	CCl⁺	carbon monochloride cation	ccl+
420	SiF^-	silicon monofluoride anion	sif-
421	SiCl	Clorosilylidyne	sicl
422	SiCl^-	silicon monochloride anion	sicl-
423	SiCl⁺	silicon monochloride cation	sicl+
424	GeF	Germanium monofluoride	gef
425	GeCl	Germanium monochloride	gecl
426	NF	nitrogen fluoride	nf
427	NF^-	nitrogen monofluorine anion	nf-
428	NF⁺	nitrogen monofluoirde cation	nf+
429	NCl^-	nitrogen monochloride anion	ncl-
430	NCl⁺	nitrogen monochloride cation	ncl+
431	PF	phosphorus monofluoride	pf
432	PF^-	phosphorus monofluoride anion	pf-
433	PF⁺	phosphorus monofluoride cation	pf+
434	PCl	phosphorus chloride	pcl
435	PCl^-	phosphorus monochloride anion	pcl-
436	PCl⁺	phosphorus monochloride cation	pcl+
437	NBr	nitrogen monobromide	nbr
438	SbF	Antimony monofluoride	sbf
439	SbCl	Antimony monochloride	sbcl
440	FO^-	flourine oxide anion	fo-
441	FO⁺	fluorine monoxide cation	fo+
442	ClO	Monochlorine monoxide	clo
443	ClO^-	chlorine monoxide anion	clo-
444	ClO⁺	chlorine monoxide cation	clo+
445	SF^-	sulfur monofluoride anion	sf-
446	SF⁺	sulfur monofluoride cation	sf+
447	SCl^-	sulfur monochloride anion	scl-
448	SCl⁺	sulfur monochloride cation	scl+
449	BrO^-	Bromine monoxide anion	bro-
450	BrO⁺	Bromine monoxide cation	bro+
451	SBr	Sulfur monobromide radical	sbr
452	SBr⁺	Sulfur monobromide cation	sbr+
453	IO	Iodine monoxide	io
454	SeBr	Selenium monobromide	sebr
455	ClF^-	clorine monofluoride anion	clf-
456	BrF^-	bromine fluoride anion	brf-
457	BrF⁺	bromine fluoride cation	brf+
458	BrCl^-	bromine chloride anion	brcl-
459	BrCl⁺	bromine chloride cation	brcl+
460	IF	Iodine monofluoride	if
461	ICl	Iodine monochloride	icl
462	IBr	Iodine monobromide	ibr
463	I₂	Iodine diatomic	i2
464	I₂⁺	Iodine diatomic cation	i2+
465	HCCl	Chloromethylene	hccl
466	HSiF	fluorosilylene	hsif
467	HSiCl	Chlorosilylene	hsicl
468	HSiBr	monobromosilylene	hsibr
469	CHBr	bromomethylene	chbr
470	HOF	Hypofluorous acid	hfo
471	DOCl	Hypochlorous acid-d	docl
472	HOBr	Hypobromous acid	hobr
473	HOBr⁺	Hypobromous acid cation	hobr+
474	HOI	Hypoiodous acid	hoi
475	FHF	Hydrogen difluoride	fhf
476	FHF^-	Hydrogen difluoride anion	fhf-
477	NH₂F	monofluoroamine	nh2f
478	H₂F₂	Hydrogen fluoride dimer	h2f2
479	CD₃F	methylfluoride-d3	cd3f
480	CD₃Cl	methyl chloride d3	cd3cl
481	CH₃Cl⁺	Methyl chloride cation	ch3cl+
482	SiH₃F	monofluorosilane	sih3f
483	GeH₃F	monofluorogermane	geh3f
484	GeH₃Cl	monochlorogermane	geh3cl
485	CH₃I	methyl iodide	ch3i
486	SiH₃I	Silyl Iodide	sih3i
487	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
488	Ne₂	Neon diatomic	ne2
489	C₃⁺	carbon trimer cation	c3+
490	SiC₂	Silicon dicarbide	sic2
491	C₃H₃	Propargyl radical	propargyl
492	C₃H₃^-	Propargyl anion	c3h3-
493	C₃H₃⁺	cyclopropenyl cation	cpr+
494	C₃H₃⁺	Propargyl cation	c3h3+
495	CH₂CCH₂	allene	allene
496	C₃H₅⁺	Allyl cation	allyl+
497	CH₃CHCH	1-propenyl radical	ch3chch
498	Zn(CH₃)₂	dimethyl zinc	dmz
499	C₃H₆	Cyclopropane	c3h6
500	CH₃CHCH₃	Isopropyl radical	isopropyl
501	SiH₂(CH₃)₂	dimethylsilane	dms
502	KCN	Potassium cyanide	kcn
503	CuCN	Copper cyanide	cucn
504	AlCN	Aluminum monocyanide	alcn
505	AlNC	Aluminum isocyanide	alnc
506	CNN	Diazocarbene	cnn
507	N₃^-	azide anion	n3-
508	HCNN	diazomethyl radical	hcnn
509	HN₃	hydrogen azide	hn3
510	CH₂N₂	diazirine	ch2n2
511	CH₂NN	diazomethane	ch2nn
512	CH₃CN⁺	Acetonitrile cation	ch3cn+
513	CH₃NC	methyl isocyanide	ch3nc
514	CH₃CHN	methylmethaniminyl radical	ch3chn
515	NHCHNH₂	aminomethanimine	cn2h4
516	C₂H₅N	Aziridine	c2h5n
517	CH₂CHNH₂	aminoethene	aminoethene
518	CH₂NCH₃	N-methylmethanimine	nmm
519	CH₃CHNH	ethanimine	ethanimine
520	NH₂BHNH₂	diaminoborane	nh2bhnh2
521	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
522	CH₃NHCH₃	Dimethylamine	ch3nhch3
523	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
524	Li₂O⁺	dilithium oxide cation	li2o+
525	LiO₂	Lithium dioxide	lio2
526	CNO^-	fulminate	cno-
527	NCO^-	cyanate	nco-
528	SCN	thiocyanato radical	scn
529	SCN^-	thiocyanide anion	scn-
530	BO₂	Boron dioxide	bo2
531	BO₂^-	Boron dioxide anion	bo2-
532	BO₂⁺	Boron dioxide cation	bo2+
533	N₂O⁺	Nitrous oxide cation	n2o+
534	NNS	Nitrogen sulfide	nns
535	PPO	Phosphorus oxide phosphide	ppo
536	CO₂	Carbon dioxide	co2
537	CO₂^-	Carbon dioxide anion	co2-
538	CO₂⁺	Carbon dioxide cation	co2+
539	OCS⁺	Carbonyl sulfide cation	cos+
540	SiO₂	silicon dioxide	sio2
541	CS₂^-	Carbon disulfide anion	cs2-
542	CS₂⁺	Carbon disulfide cation	cs2+
543	GeO₂	Germanium dioxide	geo2
544	GeS₂	Germanium disulfide	ges2
545	SCTe	Carbon sulfide Telluride	scte
546	NO₂^-	Nitrogen dioxide anion	no2-
547	PO₂	Phosphorus dioxide	po2
548	PO₂^-	Phosphorus dioxide anion	po2-
549	PO₂⁺	Phosphorus dioxide cation	po2+
550	AsO₂	Aresenic dioxide	aso2
551	O₃^-	Ozone anion	o3-
552	O₃⁺	Ozone cation	o3+
553	SO₂	Sulfur dioxide	so2
554	SO₂^-	Sulfur dioxide anion	so2-
555	SO₂⁺	Sulfur dioxide cation	so2+
556	SSO	Disulfur monoxide	sso
557	S₃^-	Sulfur trimer anion	s3-
558	TeO₂	Tellurium Dioxide	teo2
559	CS₂H⁺	Carbon disulfide, protonated	cs2h+
560	HNCO	Isocyanic acid	hnco
561	HOCN	cyanic acid	hocn
562	HCO₂^-	formate anion	hco2-
563	HNNO	nitrosoazane	hnno
564	HCOO	formate neutral radical	hcoo
565	HOCO⁺	Hydrocarboxyl cation	hoco+
566	HNO₂	Nitrous acid	hno2
567	HNO₂⁺	nitrous acid cation	hno2+
568	CH₂CO⁺	Ketene cation	ch2co+
569	HCCOH	ethynol	hccoh
570	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
571	CH₂O₂	Dioxirane	diox
572	H₂O₃	Hydrogen trioxide	h2o3
573	NaOCH₃	Sodium methoxide	naoch3
574	CH₂CHO	Vinyloxy radical	ch2cho
575	CH₃CO	Acetyl radical	ch3co
576	CH₃CO^-	Acetyl anion	ch3co-
577	CH₃CO⁺	acetyl cation	ch3co+
578	CHONH₂	formamide	formamide
579	CH₂OOH	CH2OOH radical	ch2ooh
580	CH₃OO	methylperoxy radical	ch3oo
581	CH₃OO^-	methylperoxy anion	ch3oo-
582	CH₃OO⁺	methylperoxy cation	ch3oo+
583	CH₂CHOH	ethenol	ch2choh
584	H₂CONH₂⁺	protonated formamide	h2conh2+
585	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
586	CH₂(OH)₂	methanediol	ch2o2h2
587	CH₃OOH	Methyl peroxide	ch3ooh
588	H₂OH₂CO	water formaldehyde dimer	h2oh2co
589	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
590	CH₃CH₂O	Ethoxy radical	ethoxy
591	CH₃OCH₂	methoxymethyl radical	ch3och2
592	CH₃CH₂OH	Ethanol	etoh
593	CH₃OCH₃	Dimethyl ether	meome
594	CH₃OHH₂O	methanol water dimer	ch3ohh2o
595	H₂OCH₃OH	water methanol dimer	h2och3oh
596	ZnF₂	Zinc difluoride	znf2
597	FCN	Cyanogen fluoride	fcn
598	ClCN	chlorocyanogen	clcn
599	ICN	Cyanogen iodide	icn
600	FBO	Boron monofluoride monoxide	fbo
601	BeF₂	Beryllium fluoride	bef2
602	MgF₂	Magnesium fluoride	mgf2
603	BeCl₂	Beryllium chloride	becl2
604	MgCl₂	Magnesium dichloride	mgcl2
605	CaCl₂	Calcium Chloride	cacl2
606	ZnCl₂	Zinc dichloride	zncl2
607	BeBr₂	Beryllium bromide	bebr2
608	CaF₂	Calcium difluoride	caf2
609	FNO	Nitrosyl fluoride	fno
610	ClNO	Nitrosyl chloride	clno
611	BrNO	Nitrosyl bromide	brno
612	INO	Nitrosyl iodide	ino
613	CF₂^-	Difluoromethylene anion	cf2-
614	CF₂⁺	Difluoromethylene cation	cf2+
615	SiF₂	Silicon difluoride	sif2
616	CCl₂	dichloromethylene	ccl2
617	CCl₂^-	dichloromethylene anion	ccl2-
618	CCl₂⁺	dichloromethylene cation	ccl2+
619	SiCl₂	Dichlorosilylene	sicl2
620	GeF₂	Germanium difluoride	gef2
621	GeCl₂	Germanium dichloride	gecl2
622	FOO	Dioxygen monofluoride radical	foo
623	FOO⁺	Fluorine dioxide cation	foo+
624	ClOO	chloroperoxy radical	cloo
625	ClOO⁺	chloroperoxy cation	cloo+
626	OClO	Chlorine dioxide	oclo
627	OClO⁺	Chlorine dioxide cation	oclo+
628	ClS₂	Sulfur chloride	cls2
629	NF₂	Difluoroamino radical	nf2
630	NF₂⁺	Difluoroamino cation	nf2+
631	PF₂⁺	Phosphorus difluoride cation	pf2+
632	F₂O	Difluorine monoxide	f2o
633	SF₂^-	sulfur difluoride anion	sf2-
634	SF₂⁺	sulfur difluoride cation	sf2+
635	Cl₂O	Dichlorine monoxide	cl2o
636	SeF₂	Selenium difluoride	sef2
637	BrOCl	Bromine hypochlorite	brocl
638	SeCl₂	Selenium Dichloride	secl2
639	SBr₂	Sulfur dibromide	sbr2
640	SeBr₂	Selenium dibromide	sebr2
641	BrOBr	Bromine oxide	brobr
642	F₃^-	trifluoride anion	f3-
643	Cl₃^-	trichloride anion	cl3-
644	Br₃^-	tribromide anion	br3-
645	I₃^-	triiodide	i3-
646	HCCF	Fluoroacetylene	hccf
647	HCCF⁺	fluoroacetylene cation	hccf+
648	HFCO	formyl fluoride	hfco
649	COHCl	Formyl chloride	cohcl
650	COHBr	Formyl bromide	cohbr
651	BHF₂	Difluoroborane	bhf2
652	BHCl₂	Borane, dichloro-	bhcl2
653	CHF₂	difluoromethyl radical	chf2
654	HOClO	Chlorous acid	hoclo
655	CH₂F₂	Methane, difluoro-	ch2f2
656	CH₂FCl	fluorochloromethane	ch2fcl
657	CH₂FI	fluoroiodomethane	ch2fi
658	CH₂Br₂	dibromomethane	ch2br2
659	CH₂ClI	chloroiodomethane	ch2cli
660	CH₂BrI	bromoiodomethane	ch2bri
661	CH₂I₂	Diiodomethane	ch2i2
662	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
663	CH₂CHF	Ethene, fluoro-	ch2chf
664	CH₂CHF⁺	fluoroethene cation	ch2chf+
665	C₂H₃Cl	Ethene, chloro-	ch2chcl
666	C₂H₃Br	vinyl bromide	c2h3br
667	C₂H₃I	Vinyl iodide	c2h3i
668	CH₃OCl	methyl hypochlorite	ch3ocl
669	C₂H₅F	fluoroethane	c2h5f
670	CH₃CH₂Cl	Ethyl chloride	c2h5cl
671	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
672	C₂H₅Br	Ethyl bromide	etbr
673	C₂H₅I	Ethyl iodide	c2h5i
674	KrF₂	Krypton difluoride	krf2
675	XeF₂	Xenon difluoride	xef2
676	C₄⁺	Carbon tetramer cation	c4+
677	C₂H₃CCH	1-Buten-3-yne	c2h3cch
678	C₄H₄	cyclobutadiene	cbd
679	H₂CCCCH₂	Butatriene	h2cccch2
680	C₄H₆	1-Methylcyclopropene	c3100047
681	C₄H₆	Cyclobutene	c822355
682	C₄H₆	Methylenecyclopropane	c6142730
683	CH₂CCHCH₃	1,2-Butadiene	butad12
684	CH₂CHCHCH₂	1,3-Butadiene	c106990
685	CH₃CCCH₃	2-Butyne	c503173
686	CH₃CHCHCH₂	methylallyl radical	c4h7
687	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
688	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
689	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
690	B(CH₃)₃	trimethylborane	bme3
691	Al(CH₃)₃	trimethyl aluminum	tma
692	C(CH₃)₃	Tert-butyl radical	tbutyl
693	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
694	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
695	CH₃CH(CH₃)CH₃	Isobutane	isobutane
696	SiH(CH₃)₃	trimethylsilane	trimsi
697	C₂N₂⁺	Cyanogen cation	c2n2+
698	P₄	Phosphorus tetramer	p4
699	HCCCN	Cyanoacetylene	hcccn
700	C₃H₃N	acrylonitrile	ch2chcn
701	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
702	C₂H₅CN	ethyl cyanide	c2h5cn
703	CH₅N₃	Guanidine	guanidine
704	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
705	CH₆N₃⁺	guanidinium	ch6n3+
706	C₃H₇N	Cyclopropylamine	cpram
707	C₃H₇N	Azetidine	azet
708	C₂H₈N₂	Ethylenediamine	ethdiam
709	CH₃NHNHCH₃	dimethyl hydrazine	dmh
710	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
711	N(CH₃)₃	Trimethylamine	trimeam
712	As(CH₃)₃	trimethyl arsine	tmas
713	Li₂O₂	dilithium dioxide	li2o2
714	Na₂O₂	disodium dioxide	na2o2
715	K₂O₂	dipotassium dioxide	k2o2
716	B₂O₂	Diboron dioxide	b2o2
717	CO₃^--	carbonate	co3--
718	NO₃	Nitrogen trioxide	no3
719	NO₃⁺	nitrogen trioxide cation	no3+
720	SO₃^-	Sulfur trioxide anion	so3-
721	SO₃^--	Sulfate dianion	so3--
722	SO₃⁺	Sulfur trioxide cation	so3+
723	SeO₃	selenium trioxide	seo3
724	TeO₃	Tellurium trioxide	teo3
725	HCO₃^-	bicarbonate anion	hco3-
726	HNO₃	Nitric acid	hno3
727	HSO₃	Hydroxysulfonyl radical	hso3
728	C₂H₂CO	cyclopropenone	c2h2co
729	HCCCHO	2-propynal	hcccho
730	C₂H₂O₂	Ethanedial	c2h2o2
731	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
732	H₂CO₃	Carbonic acid	h2co3
733	H₂CS₃	thiocarbonic acid	h2cs3
734	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
735	C₂H₃NO	Nitrosoethylene	c2h3no
736	CH₃COO^-	acetate anion	ch3coo-
737	CH₃ONO	Methyl nitrite	ch3ono
738	H₃BO₃	Boric acid	h3bo3
739	H₃CO₃⁺	carbonic acid, protonated	h3co3+
740	C₃H₄O	2-Propyn-1-ol	c107197
741	C₃H₄O	allenol	c9000071
742	C₃H₄O	Cyclopropanone	cpone
743	C₃H₄O	Methylketene	c6004440
744	CH₂CHCHO	Acrolein	c3h4o
745	NH₂CONH₂⁺	Urea cation	urea+
746	NH₂CSNH₂	Thiourea	thiourea
747	C₂H₄O₂	1,3-dioxetane	c2h4o2
748	CH₃COOH	Acetic acid	ch3cooh
749	CH₃OCHO	methyl formate	ch3ocho
750	CHOCH₂OH	hydroxy acetaldehyde	haa
751	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
752	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
753	HCOOHH₂O	Formic acid water dimer	hcoohh2o
754	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
755	CH₃CONH₂	Acetamide	acetamide
756	C₂H₅OO	ethylperoxy radical	c2h5oo
757	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
758	C₃H₆O	Propylene oxide	prox
759	CH₃COCH₃	Acetone	acetone
760	CH₃COCH₃^-	acetone anion	ch3coch3-
761	C₃H₆S	Thietane	thietane
762	C₃H₆S	Thiirane, methyl-	methiirane
763	CH₃CSCH₃	Thioacetone	ch3csch3
764	C₂H₆O₂	1,2-Ethanediol	ethdiol
765	CH₃OOCH₃	dimethylperoxide	dmp
766	CH₃SOCH₃	Dimethyl sulfoxide	dmso
767	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
768	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
769	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
770	C₃H₇OH	1-Propanol	proh
771	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
772	C₃H₇SH	1-Propanethiol	prsh
773	CH₃CHSHCH₃	2-Propanethiol	isoprsh
774	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
775	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
776	Na₂F₂	Sodium Fluoride Dimer	na2f2
777	Na₂Cl₂	Disodium dichloride	na2cl2
778	C₂F₂	difluoroacetylene	c2f2
779	C₂Cl₂	dichloroacetylene	c2cl2
780	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
781	ClNO₂	Nitryl chloride	clno2
782	BrONO	Bromine nitrite	brono
783	N₂F₂	(Z)-Difluorodiazene	n2f2_z
784	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
785	CF₂O	Carbonic difluoride	f2co
786	COFCl	Carbonic chloride fluoride	cofcl
787	CCl₂O	Phosgene	cl2co
788	Cl₂CS	Thiophosgene	cl2cs
789	COBr₂	Carbonic dibromide	cobr2
790	BF₃	Borane, trifluoro-	bf3
791	BF₃^-	Borane, trifluoro- anion	bf3-
792	AlF₃	Aluminum trifluoride	alf3
793	BClF₂	Chlorodifluoroborane	bclf2
794	AlF₂Cl	Aluminum chloride difluoride	alclf2
795	AlFCl₂	Aluminum dichloride fluoride	alcl2f
796	BCl₃⁺	Boron Trichloride cation	bcl3+
797	GaF₃	Gallium trifluoride	gaf3
798	AlCl₃	Aluminum trichloride	alcl3
799	GaCl₃	Gallium trichloride	gacl3
800	BBr₃	Boron tribromide	bbr3
801	AlBr₃	Aluminum Bromide	albr3
802	ClO₃	Chlorine trioxide	clo3
803	ClO₃^-	chlorate anion	clo3-
804	BrO₃^-	Bromate anion	bro3-
805	CF₃	Trifluoromethyl radical	cf3
806	CCl₃	Trichloromethyl radical	ccl3
807	CCl₃^-	Trichloromethyl anion	ccl3-
808	CCl₃⁺	Trichloromethyl cation	ccl3+
809	SiCl₃	trichlorosilyl radical	sicl3
810	SiCl₃⁺	trichlorosilyl cation	sicl3+
811	FOOF	Perfluoroperoxide	foof
812	F₂SO	Thionyl Fluoride	f2so
813	FSSF	Difluorodisulfane	fssf
814	S₂F₂	Thio-thionyl fluoride	s2f2
815	SOCl₂	thionyl chloride	socl2
816	SeOCl₂	selenium oxychloride	seocl2
817	NF₃	Nitrogen trifluoride	nf3
818	NF₃^-	Nitrogen trifluoride anion	nf3-
819	NF₃⁺	Nitrogen trifluoride cation	nf3+
820	PF₃	Phosphorus trifluoride	pf3
821	AsF₃	Arsenic trifluoride	asf3
822	PCl₃	Phosphorus trichloride	pcl3
823	SbF₃	Antimony Trifluoride	sbf3
824	SbCl₃	Antimony Trichloride	sbcl3
825	PBr₃	Phosphorus tribromide	pbr3
826	AsBr₃	Arsenic tribromide	asbr3
827	NI₃	Nitrogen triiodide	ni3
828	PI₃	Phosphorus triiodide	pi3
829	ClSSCl	Disulfur dichloride	s2cl2
830	SF₃	Sulfur trifluoride	sf3
831	BrF₃	Bromine trifluoride	brf3
832	IF₃	iodone trifluoride	if3
833	CHF₃	Methane, trifluoro-	chf3
834	CHF₂Cl	difluorochloromethane	chf2cl
835	CHFCl₂	fluorodichloromethane	chfcl2
836	CDCl₃	trichloromethane-d	cdcl3
837	CHCl₃	Chloroform	chcl3
838	CHBrF₂	Methane, bromodifluoro-	chbrf2
839	SiHCl₃	Trichlorosilane	sihcl3
840	CHF₂I	difluoroiodomethane	chf2i
841	CHFClI	fluorochloroiodomethane	chfcli
842	CHCl₂I	dichloroiodomethane	chcl2i
843	CHClBr₂	Methane, dibromochloro-	chclbr2
844	CHBr₃	bromoform	chbr3
845	CHI₃	Iodoform	chi3
846	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
847	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
848	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
849	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
850	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
851	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
852	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
853	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
854	CH₃COF	Acetyl fluoride	ch3cof
855	CH₂ClCHO	chloroacetaldehyde	ch2clcho
856	CH₃COCl	Acetyl Chloride	ch3cocl
857	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
858	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
859	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
860	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
861	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
862	CH₂CFCH₃	2-fluoropropene	2fpro
863	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
864	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
865	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
866	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
867	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
868	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
869	CH₃CH₂CH₂Br	n-propyl bromide	prbr
870	CH₃CHBrCH₃	i-propyl bromide	iprbr
871	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
872	C₅H₅	cyclopentadienyl radical	c5h5
873	C₅H₅^-	cylopentadienyl anion	c5h5-
874	C₅H₆	1,3-Cyclopentadiene	c542927
875	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
876	C₅H₆	3-Penten-1-yne, (E)-	c2004695
877	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
878	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
879	C₅H₆	Cyclopropylacetylene	c6746947
880	C₅H₇	1,3-pentadienyl radical	pdyl
881	C₅H₇	cyclopentenyl radical	cpyl
882	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
883	C₅H₈	1,2-Pentadiene	c591957
884	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
885	C₅H₈	1,3-Pentadiene, (E)-	c2004708
886	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
887	C₅H₈	1,4-Pentadiene	c591935
888	C₅H₈	1-pentyne	a1pentyne
889	C₅H₈	2,3-Pentadiene	c591968
890	C₅H₈	Cyclobutane, methylene-	c1120565
891	C₅H₈	Cyclopentene	c142290
892	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
893	C₅H₁₀	1-Butene, 2-methyl-	c563462
894	C₅H₁₀	2-Butene, 2-methyl-	c513359
895	C₅H₁₀	2-Pentene, (E)-	c646048
896	C₅H₁₀	2-Pentene, (Z)-	c627203
897	C₅H₁₀	Cyclopentane	c287923
898	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
899	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
900	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
901	C₅H₁₂	Butane, 2-methyl-	buta2
902	C₅H₁₂	Pentane	pentane
903	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
904	Si(CH₃)₄	tetramethylsilane	tms
905	N₂O₃	Dinitrogen trioxide	n2o3
906	C₃H₂N₂	Malononitrile	c3h2n2
907	C₂H₃N₃	1H-1,2,4-Triazole	c288880
908	C₃H₄N₂	1H-Pyrazole	1hpyraz
909	C₄H₅N	(E)-2-Butenenitrile	c627269
910	C₄H₅N	(Z)-2-Butenenitrile	c1190767
911	C₄H₅N	2H-pyrrole	pyrrole2
912	C₄H₅N	3H-pyrrole	pyrrole3
913	C₄H₅N	Cyclopropanecarbonitrile	c5500210
914	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
915	C₃H₆N₂	3-Aminopropionitrile	c151188
916	C₅H₈	Bicyclo[2.1.0]pentane	c185944
917	C₅H₈	Spiropentane	c157404
918	C₄H₉N	Cyclobutylamine	cbam
919	C₄H₉N	Pyrrolidine	pyrrolidine
920	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
921	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
922	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
923	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
924	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
925	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
926	C₃O₂⁺	Carbon suboxide cation	c3o2+
927	B₂O₃	diboron trioxide	b2o3
928	CaCO₃	Calcium Carbonate	caco3
929	PO₄^---	phosphate	po4---
930	SO₄^--	sulfate	so4--
931	HOONO₂	peroxy nitric acid	hoono2
932	HSO₄^-	bisulfate anion	hso4-
933	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
934	C₃H₂O₂	Propiolic acid	c3h2o2
935	CHOCOOH	oxo acetic acid	oaa
936	H₂SO₄	Sulfuric acid	h2so4
937	H₂SeO₄	Selenic acid	h2seo4
938	C₃H₃NO	Isoxazole	isox
939	C₃H₃NS	Thiazole	thiazole
940	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
941	CH₃NO₃	Methyl nitrate	ch3no3
942	H₃PO₄	Phosphoric Acid	h3po4
943	C₄H₄O	Furan	furan
944	C₄H₄O⁺	Furan cation	furan+
945	C₄H₄S	Thiophene	furans
946	C₃H₄O₂	β–Propiolactone	beta
947	C₃H₄O₂	2-Propenoic acid	propenoic2
948	C₃H₄O₂	Methyl glyoxal	megly
949	C₃H₄O₂	propanedial	propanedial
950	C₃H₄O₂	propenalol	propenalol
951	HOCHCCHOH	allenediol	aldiol
952	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
953	C₂H₄O₃	trioxolane124	triox
954	HOCH₂COOH	Hydroxyacetic acid	hac
955	CH₂CHCONH₂	Acrylamide	c79061
956	CH₅N₃S	Hydrazinecarbothioamide	c79196
957	H₂NCH₂COOH	Glycine	glycine
958	C₄H₆O	cis-2-butenal	butenal2c
959	C₄H₆O	Cyclobutanone	cbutone
960	C₄H₆O	Furan, 2,3-dihydro-	furan23h
961	C₄H₆O	Furan, 2,5-dihydro-	furan25h
962	CH₂CHOCHCH₂	Vinyl ether	vinylether
963	CHOCHCHCH₃	2-Butenal	butenal2
964	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
965	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
966	C₂H₆N₂O	Urea, methyl-	c598505
967	C₃H₆O₂	1,3-Dioxolane	dioxolane
968	CH₃CH₂COOH	Propanoic Acid	propanoic
969	CH₃COOCH₃	methyl acetate	aame
970	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
971	C₃H₇NO	dimethylformamide	dmf
972	C₃H₇NO	Propanamide	propanam
973	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
974	C₄H₈O	Cyclobutanol	c2919235
975	C₄H₈O	Furan, tetrahydro-	thf
976	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
977	CH₃COCH₂CH₃	2-Butanone	buta2one
978	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
979	CHOCH₂CH₂CH₃	Butanal	butanal
980	C₃H₈O₂	1,3-Propanediol	c504632
981	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
982	C₃H₈O₂	Methane, dimethoxy-	c109875
983	C₃H₈O₂	Propylene glycol	c57556
984	C₃H₈S₂	1,3-Propanedithiol	c109808
985	C₄H₁₀O	1-Butanol	butanol1
986	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
987	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
988	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
989	C₄H₁₀O	Ethoxy ethane	etoet
990	C₄H₁₀O	Propane, 2-methoxy-	c598538
991	C₄H₁₀O⁺	1-Butanol cation	butanol1+
992	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
993	C₂H₅SC₂H₅	Diethyl sulfide	etset
994	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
995	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
996	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
997	FNO₃	Fluorine nitrate	fno3
998	ClONO₂	Chlorine nitrate	clono2
999	TiCl₄	Titanium tetrachloride	ticl4
1000	ClO₄^-	perchlorate anion	clo4-
1001	BF₄^-	tetrafluoroboron anion	bf4-
1002	ClFO₃	Perchloryl fluoride	clfo3
1003	SO₂F₂	Sulfuryl fluoride	so2f2
1004	SO₂Cl₂	Sulfuryl chloride	so2cl2
1005	F₃NO	Nitrogen trifluoride oxide	f3no
1006	F₃PO	Phosphoryl fluoride	pf3o
1007	Cl₃PO	Phosphoryl chloride	pcl3o
1008	CF₄	Carbon tetrafluoride	cf4
1009	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
1010	SiF₄	Silicon tetrafluoride	sif4
1011	CF₂Cl₂	difluorodichloromethane	cf2cl2
1012	CFCl₃	Trichloromonofluoromethane	cfcl3
1013	GeF₄	Germanium tetrafluoride	gef4
1014	CCl₄	Carbon tetrachloride	ccl4
1015	CCl₄⁺	Carbon tetrachloride cation	ccl4+
1016	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
1017	SiCl₄	Silane, tetrachloro-	sicl4
1018	CF₃I	trifluoroiodomethane	cf3i
1019	CBrCl₃	Methane, bromotrichloro-	cbrcl3
1020	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
1021	GeCl₄	Germanium Tetrachloride	gecl4
1022	CCl₃I	trichloroiodomethane	ccl3i
1023	CFClBrI	fluorochlorobromoiodomethane	cfclbri
1024	CF₂I₂	difluorodiiodomethane	cf2i2
1025	CBr₄	Carbon tetrabromide	cbr4
1026	CCl₂I₂	dichlorodiiodomethane	ccl2i2
1027	CBr₃I	tribromoiododmethane	cbr3i
1028	GeBr₄	Germanium tetrabromide	gebr4
1029	CI₄	tetraiodomethane	ci4
1030	SiI₄	silicon tetraiodide	sii4
1031	SCl₄	Sulfur tetrachloride	scl4
1032	C₂HF₃	Trifluoroethylene	c2hf3
1033	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
1034	CHClCCl₂	Trichloroethylene	chclccl2
1035	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1036	HClO₄	perchloric acid	hclo4
1037	HSO₃F	Fluorosulfonic acid	hso3f
1038	CF₃OH	trifluoromethanol	cf3oh
1039	CHClCCHCl	1,3-dichloroallene	chclcchcl
1040	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
1041	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1042	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
1043	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1044	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1045	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1046	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1047	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1048	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1049	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
1050	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1051	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
1052	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1053	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1054	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1055	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1056	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1057	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1058	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1059	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1060	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1061	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1062	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1063	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1064	C₄H₉F	1-fluorobutane	butaf1
1065	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1066	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1067	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1068	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1069	XeF₄	Xenon tetrafluoride	xef4
1070	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1071	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1072	C₆H₄	Benzyne	benzyne
1073	C₆H₅	phenyl	phenyl
1074	C₆H₅^-	phenyl anion	phenyl-
1075	C₆H₆	2,4-Hexadiyne	hexadiyne
1076	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1077	C₆H₆	Benzene	benzene
1078	C₆H₆	Trimethylenecycopropane	tmcp
1079	C₆H₆⁺	Benzene cation	c6h6+
1080	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1081	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1082	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1083	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1084	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1085	C₆H₈	3-Methylenecyclopentene	c930267
1086	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1087	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1088	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1089	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1090	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1091	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1092	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1093	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1094	C₆H₁₀	1-Hexyne	hexyne1
1095	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1096	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1097	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1098	C₆H₁₀	2-Hexyne	c764352
1099	C₆H₁₀	cyclohexene	cyclohexene
1100	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1101	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1102	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1103	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1104	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1105	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1106	C₆H₁₂	(E)-2-Hexene	e2hexene
1107	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1108	C₆H₁₂	(E)-hex-3-ene	e3hexene
1109	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1110	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1111	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1112	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1113	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1114	C₆H₁₂	3-methylenepentane	c760214
1115	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1116	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1117	C₆H₁₂	Cyclohexane	cyclohexane
1118	C₆H₁₂	Cyclopentane, methyl-	c96377
1119	C₆H₁₂	Ethylcyclobutane	c4806615
1120	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1121	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1122	C₆H₁₄	Hexane	hexane
1123	C₆H₁₄	Pentane, 2-methyl-	penta2
1124	C₆H₁₄	Pentane, 3-methyl-	penta3
1125	C₄N₂	2-Butynedinitrile	c4n2
1126	C₂H₂N₄	sym-tetrazine	ttz
1127	C₃H₃N₃	1,3,5-Triazine	triazine135
1128	CH₃N₅	5-Aminotetrazole	c4418615
1129	C₄H₄N₂	1,3-Diazine	diazine13
1130	C₄H₄N₂	Pyrazine	pyrazine
1131	C₄H₄N₂	Pyridazine	pyridazine
1132	C₄H₄N₂	Succinonitrile	c110612
1133	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1134	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1135	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1136	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1137	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1138	C₅H₅N	Pyridine	pyridine
1139	B₃N₃H₆	borazine	borazine
1140	C₆H₆	Fulvene	fulvene
1141	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1142	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1143	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1144	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1145	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1146	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1147	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1148	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1149	C₅H₉N	Pentanenitrile	c110598
1150	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1151	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1152	C₅H₁₁N	Cyclopentanamine	cypentam
1153	C₅H₁₁N	Piperidine	piper
1154	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1155	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1156	Li₂CO₃	Lithium Carbonate	li2co3
1157	Na₂CO₃	Sodium Carbonate	na2co3
1158	C₂O₄^--	oxalate anion	c2o4
1159	N₂O₄	Dinitrogen tetroxide	n2o4
1160	C₂H₃NO₃	Oxamic acid	oxamic
1161	C₄H₄O₂	2(5H)-Furanone	furanone
1162	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1163	C₂H₄N₂O₂	Oxalamide	oxalamide
1164	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1165	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1166	C₂H₄O₄	Formic acid dimer	fadimer
1167	C₄H₅NO	3-Methylisoxazole	isox3m
1168	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1169	C₄H₅NS	4-Methylthiazole	c693958
1170	C₅H₆O	2-methylfuran	furan2m
1171	C₅H₆O	3-Methylfuran	furan3m
1172	C₅H₆S	Thiophene, 2-methyl-	c554143
1173	C₅H₆S	Thiophene, 3-methyl-	c616444
1174	C₄H₆O₂	2,3-Butanedione	c431038
1175	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1176	C₄H₆O₂	Crotonic Acid	crot
1177	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1178	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1179	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1180	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1181	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1182	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1183	C₄H₆OS	Vinyl sulfoxide	c1115157
1184	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1185	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1186	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1187	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1188	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1189	C₄H₇NO	2-Pyrrolidinone	c616455
1190	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1191	C₄H₇NO	Methacrylamide	c79390
1192	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1193	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1194	C₃H₇ONO	Propyl nitrite	prono
1195	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1196	CH₃CH(NH₂)COOH	Alanine	alanine
1197	CH₃NHCH₂COOH	Sarcosine	sarcosine
1198	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1199	NH₂COOC₂H₅	Urethane	urethane
1200	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1201	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1202	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1203	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1204	C₄H₈O₂	1,3-Dioxane	dioxan13
1205	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1206	C₄H₈O₂	1,4-Dioxane	dioxan14
1207	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1208	C₄H₈OS	s-Ethyl thioacetate	c625605
1209	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1210	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1211	C₄H₉NO	Butanamide	c541355
1212	C₄H₉NO	Propanamide, 2-methyl-	c563837
1213	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1214	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1215	C₅H₁₀O	2-Pentanone	mpk
1216	C₅H₁₀O	Cyclopentanol	c96413
1217	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1218	C₅H₁₀O	Pentanal	pal
1219	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1220	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1221	C₅H₁₀S	Cyclopentanethiol	c1679078
1222	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1223	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1224	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1225	C₄H₁₀O₂	1,3-Butanediol	budiol13
1226	C₄H₁₀O₂	1,4-Butanediol	budiol14
1227	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1228	C₄H₁₀OS	Diethyl sulfoxide	c70291
1229	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1230	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1231	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1232	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1233	C₅H₁₂O	1-Pentanol	pentanol1
1234	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1235	C₅H₁₂O	2-Pentanol	peol2
1236	C₅H₁₂O	3-Pentanol	pentan3ol
1237	C₅H₁₂O	Butane, 1-methoxy-	meobu
1238	C₅H₁₂O	Propane, 1-ethoxy-	proet
1239	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1240	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1241	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1242	C₅H₁₂S	1-Pentanethiol	c110667
1243	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1244	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1245	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1246	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1247	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1248	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1249	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1250	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1251	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1252	B₂F₄	Diboron tetrafluoride	b2f4
1253	C₂F₄	Tetrafluoroethylene	c2f4
1254	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1255	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1256	C₂FCl₃	fluorotrichloroethene	c2fcl3
1257	C₂Cl₄	Tetrachloroethylene	c2cl4
1258	C₂Br₄	tetrabromoethene	c2br4
1259	PF₅	Phosphorus pentafluoride	pf5
1260	AsF₅	Arsenic pentafluoride	asf5
1261	PCl₅	Phosphorus pentachloride	pcl5
1262	SF₅	Sulfur pentafluoride	sf5
1263	SbCl₅	Antimony pentachloride	sbcl5
1264	BrF₅	bromine pentafluoride	brf5
1265	ClF₅	chlorinepentafluoride	clf5
1266	IF₅	pentafluoroiodine	if5
1267	CF₃CHO	trifluoroacetaldehyde	cf3cho
1268	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1269	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1270	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1271	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1272	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1273	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1274	CF₃COOH	trifluoroacetic acid	cf3cooh
1275	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1276	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1277	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1278	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1279	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1280	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1281	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1282	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1283	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1284	C₆H₅CH₂	benzyl radical	benzyl
1285	C₆H₅CH₃	toluene	toluene
1286	C₇H₈	cycloheptatriene	cht
1287	C₇H₈	Norbornadiene	norbor
1288	C₇H₈	Quadricyclane	qucy
1289	C₇H₁₂	Norbornane	nor
1290	C₇H₁₄	cycloheptane	c7h14
1291	C₇H₁₆	2-methylhexane	2mhex
1292	C₇H₁₆	3-methylhexane	hex3m
1293	C₇H₁₆	heptane	heptane
1294	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1295	C₆H₇N	2-Methylpyridine	mp
1296	C₆H₅NH₂	aniline	aniline
1297	C₆H₁₃N	2-Methylpiperidine	pip2m
1298	C₆H₁₃N	cyclohexanamine	cham
1299	C₆H₁₅N	triethylamine	tea
1300	N₂O₅	Dinitrogen pentoxide	n2o5
1301	C₄H₂O₃	Maleic Anhydride	malan
1302	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1303	C₅H₄O₂	furfural	furfural
1304	C₆H₅O	phenoxy radical	phenoxy
1305	C₅H₅NO	2(1H)-Pyridinone	c72762006
1306	C₅H₅NO	2(3H)-Pyridinone	c9000048
1307	C₅H₅NO	2(5H)-Pyridinone	c9000037
1308	C₅H₅NO	2-Pyridinol	c109104
1309	C₅H₅NO	3(2H)-Pyridinone	c9000004
1310	C₅H₅NO	3(4H)-Pyridinone	c9000026
1311	C₅H₅NO	3(6H)-Pyridinone	c9000015
1312	C₅H₅NO	3-Pyridinol	c109002
1313	C₅H₅NO	4(1H)-Pryidinone	c9000060
1314	C₅H₅NO	4(3H)-Pryidinone	c9000059
1315	C₅H₅NO	4-Pyridinol	c626642
1316	C₆H₅OH	phenol	phenol
1317	C₆H₆O	2,4-Cyclohexadienone	c24599573
1318	C₆H₅SH	Benzenethiol	phsh
1319	HO₂CCHNH₂CH₂OH	Serine	serine
1320	C₄H₈O₂S	Sulfolane	sulfolane
1321	C₇H₁₀	Norbornene	norbornene
1322	CH(C₂H₃)₃	trivinyl methane	tvm
1323	C₆H₁₀O	cyclohexanone	chexo
1324	C₆H₁₂O	hexanal	c6h12o
1325	C₃H₇OC₃H₇	di-n-propyl ether	propr
1326	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1327	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1328	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1329	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1330	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1331	C₆H₅F	Fluorobenzene	bzf
1332	C₆H₅Cl	chlorobenzene	bzcl
1333	C₆H₅Br	bromobenzene	bzbr
1334	C₈H₆	Calicene	calicene
1335	C₆H₅CCH	phenylacetylene	phac
1336	C₈H₆	benzocyclobutadiene	bcbd
1337	C₈H₆	Pentalene	pentalene
1338	C₆H₅CHCH₂	Styrene	styrene
1339	C₈H₈	cubane	cubane
1340	C₈H₈	cyclooctatetraene	cot
1341	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1342	CH₃C₆H₄CH₃	meta-xylene	mxylene
1343	CH₃C₆H₄CH₃	paraxylene	pxylene
1344	C₈H₁₆	cyclooctane	cyclooct
1345	C₈H₁₈	Octane	c8h18
1346	C₆H₅CN	phenyl cyanide	phcn
1347	C₄O₄^--	squarate dianion	c4o4--
1348	S₈	Octasulfur	s8
1349	C₆H₄O₂	parabenzoquinone	pbq
1350	C₄H₄N₂O₂	Uracil	uracil
1351	C₆H₅CHO	benzaldehyde	benzal
1352	C₆H₅OCH₃	Anisole	anisole
1353	C₆H₁₂O₂	Methyl pivalate	c598981
1354	C₆H₁₂O₂	Hexanoic acid	hexa
1355	C₄F₄	tetrafluorcyclobutadiene	c4f4
1356	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1357	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1358	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1359	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1360	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1361	C₂F₆	hexafluoroethane	c2f6
1362	C₂Cl₆	hexachloroethane	c2cl6
1363	IF₇	Iodine heptafluoride	if7
1364	C₆H₄F₂	metadifluorobenzene	mdfb
1365	C₆H₄F₂	orthodifluorobenzene	odfb
1366	C₆H₄F₂	1,4-difluorobenzene	pdfb
1367	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1368	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1369	C₉H₈	Indene	indene
1370	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1371	C₉H₁₂	n-propyl benzene	prbz
1372	C₉H₂₀	Nonane	nonane
1373	C₅H₄N₄	purine	purine
1374	C₈H₇N	Indole	indole
1375	C₃H₃N₃O₃	cyanuric acid	cyanuric
1376	C₆H₅NO₂	Nitrobenzene	c6h5no2
1377	C₆H₅COOH	benzoic acid	benzo
1378	CH₃COC₆H₅	acetophenone	acph
1379	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1380	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1381	C₁₀H₁₀	bullvalene	bullv
1382	C₁₀H₁₆	adamantane	adamantane
1383	C₆N₄	Tetracyanoethylene	tcne
1384	C₆N₄^-	tetracyanoethylene anion	tcne-
1385	C₁₀H₂₂	Decane	decane
1386	C₄F₆	perfluorobutadiene	c4f6
1387	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1388	C₃F₈	perfluoropropane	c3f8
1389	Fe(CO)₅	Iron pentacarbonyl	ipc
1390	Fe(C₅H₅)₂	ferrocene	fecp2
1391	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1392	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1393	C₁₂H₈	Acenaphthylene	acenaph
1394	C₁₂H₁₀	biphenyl	biphenyl
1395	C₁₂H₁₀	Heptalene	heptalene
1396	C₆H₁₂O₆	Inositol	inositol
1397	C₆F₆	hexafluorobenzene	c6f6
1398	C₁₃H₁₀	Fluorene	fluorene
1399	C₁₄H₁₀	Anthracene	anth
1400	C₁₄H₁₀	Phenanthrene	phenanthrene
1401	C₁₄H₁₄	Bibenzyl	bibenzyl
1402	C₁₂H₁₀N₂	azobenzene	azobenzene
1403	C₆H₅COC₆H₅	benzophenone	benzophenone
1404	C₁₆H₁₀	Pyrene	pyrene
1405	C₁₈H₁₂	Tetracene	tetracene
1406	C₁₉H₁₆	Triphenylmethane	tpm
1407	C₂₄H₁₂	Coronene	coronene
1408	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