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

List of which calculations are completed at MP3 /cc-pVDZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Be⁺	Beryllium atom cation	²S	K_h
19	Mg	Magnesium atom	¹S	K_h
20	Mg⁺	Magnesium atom cation	²S	K_h
21	BeH	beryllium monohydride	²Σ	C_∞v
22	MgH	magnesium monohydride	²Σ	C_∞v
23	TiH	Titanium monohydride	⁴Φ	C_∞v
24	ZnH⁺	Zinc, protonated
25	BeH₂⁺	Beryllium dihydride cation
26	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
27	B	Boron atom	²P	K_h
28	B	Boron atom	⁴P	K_h
29	B⁺	Boron atom cation	¹S	K_h
30	Al	Aluminum atom	²P	K_h
31	Al^-	Aluminum atom anion	³P	K_h
32	Al⁺	Aluminum atom cation	¹S	K_h
33	Sc	Scandium atom	²D	K_h
34	Sc⁺	Scandium cation	³D	K_h
35	BH	Boron monohydride	¹Σ	C_∞v
36	BH	Boron monohydride	³Π	C_∞v
37	ScH	Scandium monohydride	¹Σ	C_∞v
38	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₂^-	boron dihydride anion	¹A₁	C_2v
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃	aluminum trihydride	¹A₁^'	D_3h
44	AlH₃^-	aluminum trihydride anion		C_3v
45	ScH₃	Scandium trihydride	¹A₁^'	D_3h
46	ScH₃	Scandium trihydride	¹A₁	C_3v
47	BH₄	borohydride	²B₂	C_2v
48	BH₄^-	borohydride anion	¹A₁	T_d
49	C	Carbon atom	³P₀	K_h
50	C	Carbon atom	³P₁	K_h
51	C^-	Carbon atom anion	²D	K_h
52	C⁺	Carbon atom cation	²P	K_h
53	Si	Silicon atom	³P	K_h
54	Si	Silicon atom	¹S	K_h
55	Si^-	Silicon atom anion	⁴S	K_h
56	Si⁺	Silicon atom cation	²P	K_h
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	SiH₂	silicon dihydride	¹A₁	C_2v
68	SiH₂	silicon dihydride	³B₁	C_2v
69	GeH₂	germylene	¹A₁	C_2v
70	CH₃	Methyl radical	²A₁	D_3h
71	CH₃^-	methyl anion	¹A₁	C_3v
72	CH₃⁺	methyl cation	¹A₁^'	D_3h
73	SiH₃	Silyl radical	²A₁	C_3v
74	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	N⁺	Nitrogen atom cation	³P	K_h
84	P	Phosphorus atom	⁴S	K_h
85	V	Vanadium atom	⁴F	K_h
86	V⁺	Vanadium atom cation	⁵D	K_h
87	As	Arsenic atomic	⁴S	K_h
88	As^-	Arsenic anion	³P	K_h
89	As⁺	Arsenic cation	³P	K_h
90	PH	phosphorus monohydride	³Σ^-	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	NH₄	Ammonium radical
101	NH₄⁺	ammonium cation	¹A₁	T_d
102	PH₄	Phosphoranyl radical
103	PH₄⁺	phosphonium cation
104	O	Oxygen atom	³S	K_h
105	O⁺	Oxygen atom cation	⁴S	K_h
106	S	Sulfur atom	³P	K_h
107	S	Sulfur atom
108	S^-	Sulfur atom anion	²P	K_h
109	S⁺	Sulfur atom cation	⁴S	K_h
110	Se	Selenium atom	³P	K_h
111	Se^-	Selenium atom anion	²P	K_h
112	Se⁺	Selenium atom cation	⁴S	K_h
113	OH	Hydroxyl radical	²Π	C_∞v
114	OH^-	hydroxide anion	¹Σ	C_∞v
115	OH⁺	hydoxyl cation	³Σ	C_∞v
116	HS	Mercapto radical	²Π	C_∞v
117	HS^-	mercapto anion	¹Σ	C_∞v
118	HS⁺	sulfur monohydride cation	³Σ	C_∞v
119	CrH	Chromium hydride	⁶Σ	C_∞v
120	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
121	HSe	Selenium monohydride	²Π	C_∞v
122	HSe^-	selenium monohydride anion	¹Σ	C_∞v
123	HSe⁺	selenium monohydride cation	³Σ	C_∞v
124	H₂O	Water	¹A₁	C_2v
125	H₂O^-	water anion	²A₁	C_2v
126	H₂O^-	water anion	²A^'	C_s
127	H₂O⁺	water cation	²B₁	C_2v
128	HDO	Water-d1	¹A₁	C_2v
129	H₂S	Hydrogen sulfide	¹A₁	C_2v
130	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
131	H₂Se	Hydrogen selenide	¹A₁	C_2v
132	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
133	H₃O⁺	hydronium cation	¹A₁	C_3v
134	H₃S⁺	Sulfonium cation	¹A₁	C_3v
135	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
136	F	Fluorine atom	²P	K_h
137	F^-	Fluorine atom anion	¹S	K_h
138	F⁺	Fluorine atom cation	³S	K_h
139	F⁺	Fluorine atom cation	¹D	K_h
140	Cl	Chlorine atom	²P	K_h
141	Cl^-	Chlorine atom anion	¹S	K_h
142	Cl⁺	Chlorine atom cation	³P	K_h
143	Cl⁺	Chlorine atom cation	¹D	K_h
144	Br	Bromine atom	²P	K_h
145	Br^-	Bromine atom anion	¹S	K_h
146	Br⁺	Bromine atom cation	³P	K_h
147	HF	Hydrogen fluoride	¹Σ	C_∞v
148	HCl	Hydrogen chloride	¹Σ	C_∞v
149	HCl⁺	hydrogen chloride cation	²Π	C_∞v
150	HBr	hydrogen bromide	¹Σ	C_∞v
151	HBr^-	hydrogen bromide anion	²Σ	C_∞v
152	HBr⁺	hydrogen bromide cation	²Π	C_∞v
153	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
154	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
155	Ne	Neon atom	¹S	K_h
156	Ne	Neon atom
157	Ne⁺	Neon atom cation	²P	K_h
158	Ar	Argon atom	¹S	K_h
159	Kr	Krypton atom	¹S	K_h
160	Kr⁺	Krypton cation	²P	K_h
161	HeLi⁺	Helium Lithium cation
162	NeH	neon hydrogen	²Σ	C_∞v
163	ArH⁺	Argon hydride cation	¹Σ	C_∞v
164	KrH⁺	Protonated Krypton	¹Σ	C_∞v
165	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
166	Na₂	Sodium diatomic	¹Σ_g	D_∞h
167	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
168	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
169	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
170	Be₂	Beryllium diatomic	³Π_g	D_∞h
171	BeMg	Beryllium Magnesium	¹Σ	C_∞v
172	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
173	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
174	LiB	Lithium boride	³Π	C_∞v
175	LiAl	Lithium Aluminum
176	NaAl	Sodium aluminum	¹Σ	C_∞v
177	BeB	Beryllium monoboride	²Π	C_∞v
178	B₂	Boron diatomic	³Σ_g	D_∞h
179	B₂	Boron diatomic	¹Σ_g	D_∞h
180	B₂	Boron diatomic	⁵Σ_u	D_∞h
181	B₂⁺	Boron diatomic cation	²Π	D_∞h
182	BAl	Boron Aluminum	³Σ	C_∞v
183	AlGa	Aluminum Gallium	³Σ	C_∞v
184	AlGa	Aluminum Gallium	¹Σ	C_∞v
185	Ga₂	Gallium diatomic	³P_iu
186	HBBH	Diborane(2)	³Σ_G	D_∞h
187	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
188	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
189	B₂H₆	Diborane	¹A_g	D_2h
190	B₂H₆⁺	Diborane cation
191	Ga₂H₆	digallane	¹A_G	D_2h
192	BeC	Beryllium Carbide	³Σ^-	C_∞v
193	BeC	Beryllium Carbide
194	CaC	Calcium monocarbide
195	AlC	Aluminum carbide	⁴Σ	C_∞v
196	BSi	Boron silicide	⁴Σ	C_∞v
197	BSi	Boron silicide	²Σ	C_∞v
198	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
199	C₂	Carbon diatomic	³Σ_g^-
200	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
201	SiC	silicon monocarbide	³Σ	C_∞v
202	SiC	silicon monocarbide	¹Σ	C_∞v
203	Si₂	Silicon diatomic	³Σ_g	D_∞h
204	SiGe	Silicon Germanium
205	C₂H	Ethynyl radical	²Σ	C_∞v
206	C₂H^-	Ethynyl anion	¹Σ	C_∞v
207	C₂H₂	Acetylene	¹Σ_g	D_∞h
208	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
209	C₂H₂⁺	acetylene cation
210	H₂CC^-	vinylidene anion
211	HCCH^-	acetylene anion
212	HCCH^-	acetylene anion
213	CH₃Li	methyl lithium	¹A₁	C_3v
214	CH₂BH	methyleneborane	¹A₁	C_2v
215	C₂H₃	vinyl	²A^'	C_s
216	C₂H₃^-	vinyl anion	¹A^'	C_s
217	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
218	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
219	C₂H₄	Ethylene	¹A_g	D_2h
220	C₂H₄^-	Ethylene anion	²A_g	C_2h
221	C₂H₄⁺	Ethylene cation	²B₃	D₂
222	Si₂H₄	Disilene
223	CH₃BH₂	methylborane	¹A^'	C_s
224	C₂H₅	Ethyl radical	²A^'	C_s
225	C₂H₆	Ethane	¹A_1g	D_3d
226	Si₂H₆	disilane	¹E_u	D_3d
227	LiP	Lithium monophosphide
228	LiP	Lithium monophosphide
229	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
230	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
231	MgN	Magnesium Nitride
232	MgN	Magnesium Nitride
233	BP	Boron monophosphide	³Π	C_∞v
234	BP	Boron monophosphide	¹Σ	C_∞v
235	AlP	Aluminum monophosphide	³Σ	C_∞v
236	AlP	Aluminum monophosphide	³Π	C_∞v
237	AlP	Aluminum monophosphide	¹Σ	C_∞v
238	GaP	Gallium monophosphide	³Σ	C_∞v
239	GaP	Gallium monophosphide	¹Σ	C_∞v
240	GaAs	Gallium arsenide	³Π
241	GaAs	Gallium arsenide	¹Σ
242	BN	boron nitride	³Π	C_∞v
243	BN	boron nitride	¹Σ	C_∞v
244	CN	Cyano radical	²Σ	C_∞v
245	CN^-	cyanide anion	¹Σ	C_∞v
246	SiP	Silicon monophosphide	²Π	C_∞v
247	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
248	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
249	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
250	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
251	HCN	Hydrogen cyanide	¹Σ	C_∞v
252	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
253	HNC⁺	hydrogen isocyanide cation
254	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
255	LiNH₂	lithium amide
256	HBNH	Boranimine	¹Σ	C_∞v
257	N₂H₂	(E)-diazene	¹A_g	C_2h
258	N₂H₂	(Z)-Diazene	¹A₁	C_2v
259	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
260	CH₂NH	Methanimine	¹A^'	C_s
261	CH₂NH⁺	Methanimine cation
262	CHNH₂	aminomethylene
263	CHNH₂⁺	Aminocarbene cation
264	BH₂NH₂	Boranamine
265	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
266	N₂H₄	Hydrazine	¹A	C₂
267	N₂H₄⁺	hydrazine cation	²A_G	C_2h
268	CH₃NH₂	methyl amine	¹A^'	C_s
269	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
270	SiH₃NH₂	Silane, amino
271	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
272	BH₃PH₃	borane phosphine
273	BH₃NH₃	borane ammonia	¹A₁	C_3v
274	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
275	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
276	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
277	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
278	N₂H₇⁺	ammonia ammonium dimer
279	LiO	lithium oxide	²Σ	C_∞v
280	LiS	Lithium monosulfide	²Π	C_∞v
281	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
282	NaO	sodium monoxide	²Σ	C_∞v
283	NaS	Sodium sulfide	²Π	C_∞v
284	CaO	Calcium monoxide	¹Σ	C_∞v
285	CaS	Calcium sulfide	¹Σ	C_∞v
286	BO	boron monoxide	²Σ	C_∞v
287	ScO	Scandium monoxide	²Σ	C_∞v
288	CO	Carbon monoxide	¹Σ	C_∞v
289	CO^-	carbon monoxide anion	²Π	C_∞v
290	CO⁺	carbon monoxide cation	²Σ	C_∞v
291	TiO	Titanium monoxide	³Δ	C_∞v
292	GeO	Germanium monoxide	¹Σ	C_∞v
293	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
294	GeS	Germanium monosulfide	¹Σ	C_∞v
295	SiSe	Silicon Monoselenide
296	SiSe⁺	Silicon Monoselenide cation
297	NO	Nitric oxide	²Π	C_∞v
298	NO^-	nitric oxide anion	³Σ	C_∞v
299	NO⁺	nitric oxide cation	¹Σ	C_∞v
300	NS	Mononitrogen monosulfide	²Π	C_∞v
301	PO	Phosphorus monoxide	²Π	C_∞v
302	PS	phosphorus sulfide	²Σ	C_∞v
303	VO	Vanadium monoxide	⁴Σ^-
304	NSe	Nitrogen monoselenide	²Π	C_∞v
305	AsS	Arsenic monosulfide	²Π	C_∞v
306	PSe	Phosphorus monoselenide	²Π	C_∞v
307	AsSe	Arsenic monoselenide	²Π	C_∞v
308	O₂	Oxygen diatomic	³Σ_g	D_∞h
309	O₂^-	oxygen diatomic anion	²Π	D_∞h
310	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
311	SO	Sulfur monoxide	³Σ	C_∞v
312	SO⁺	sulfur monoxide cation	²Π	C_∞v
313	S₂	Sulfur diatomic	³Σ_g	D_∞h
314	SeO	Selenium monoxide	³Σ	C_∞v
315	LiOH	lithium hydroxide	¹Σ	C_∞v
316	BeOH	beryllium monohydroxide	²A^'	C_s
317	BeOH	beryllium monohydroxide	²Σ	C_∞v
318	HBO	Boron hydride oxide	¹Σ	C_∞v
319	COH	Hydroxymethylidyne
320	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
321	HCO^-	formyl anion	¹A^'	C_s
322	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
323	NOH	Hydroxyimidogen	³A^"	C_s
324	NOH⁺	O-protonated nitric oxide	²A^'	C_s
325	HO₂	Hydroperoxy radical	²A^"	C_s
326	HO₂⁺	Hydroperoxy cation	³A^"	C_s
327	HSO⁺	Sulfur Monoxide, S-protonated
328	SOH	Sulfur Hydroxide
329	SOH⁺	Sulfur Monoxide, protonated
330	H₂CO	Formaldehyde	¹A₁	C_2v
331	H₂CO^-	formaldehyde anion	²A^'	C_s
332	H₂CO^-	formaldehyde anion
333	H₂CO⁺	formaldehyde cation	²B₂	C_2v
334	H₂CS	Thioformaldehyde	¹A₁	C_2v
335	H₂CS^-	thioformaldehyde anion
336	H₂CS^-	thioformaldehyde anion
337	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
338	H₂NO	nitroxide	²B₁	C_2v
339	H₂NO	nitroxide	²A^'	C_s
340	H₂O₂	Hydrogen peroxide	¹A	C₂
341	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
342	H₂OO	water oxide
343	HOSH	hydrogen thioperoxide
344	H₂S₂	Disulfane	¹A	C₂
345	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
346	CH₂OH	Hydroxymethyl radical	²A	C₁
347	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
348	CH₃O^-	methoxy anion	¹A₁	C_3v
349	CH₃O⁺	Methoxy cation	³A₁	C_3v
350	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
351	NH₂OH	hydroxylamine	¹A^'	C_s
352	NH₂OH⁺	Hydroxylamine cation
353	H₂POH	Phosphinous acid	¹A₁^'	CS trans
354	H₂POH	Phosphinous acid	¹A₁^'	CS cis
355	H₃PO	Phosphine oxide	¹A₁	C_3v
356	NH₂SH	Thiohydroxylamine
357	NH₂SH	Thiohydroxylamine
358	NH₃S	sulfidoazane
359	CH₃OH	Methyl alcohol	¹A^'	C_s
360	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
361	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
362	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
363	CH₃SH	Methanethiol	¹A^'	C_s
364	CH₃SH⁺	Methanethiol cation	²A^"	C_s
365	SiH₃OH	silanol
366	NH₂OH₂⁺	protonated hydroxylamine
367	NH₃OH⁺	N-protonated hydroxylamine
368	H₂OH₂O	water dimer	¹A^'	C_s
369	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
370	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
371	LiF	lithium fluoride	¹Σ	C_∞v
372	LiCl	lithium chloride	¹Σ	C_∞v
373	NaF	sodium fluoride	¹Σ	C_∞v
374	NaF⁺	sodium fluoride cation	²Σ	C_∞v
375	NaCl	Sodium Chloride	¹Σ	C_∞v
376	LiBr	Lithium Bromide	¹Σ	C_∞v
377	LiF⁺	lithium fluoride cation	²Π	C_∞v
378	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
379	TiCl	Titanium Monochloride	⁴Σ	C_∞v
380	ZnF	Zinc monofluoride	²Σ	C_∞v
381	CaBr	Calcium monobromide
382	BF	Boron monofluoride	¹Σ	C_∞v
383	AlCl	Aluminum monochloride	¹Σ	C_∞v
384	ScF	Scandium monofluoride	¹Σ	C_∞v
385	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
386	AlBr	Aluminum monobromide
387	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
388	CF	Fluoromethylidyne	²Π	C_∞v
389	SiF	silicon monofluoride	²Π	C_∞v
390	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
391	CBr	Carbon monobromide	²Π	C_∞v
392	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
393	GeCl⁺	Germanium monochloride cation
394	SiBr	Silicon monobromide	²Π	C_∞v
395	SiBr⁺	Silicon monobromide cation
396	NCl	nitrogen monochloride	³Σ	C_∞v
397	AsF	Arsenic monofluoride	³Σ	C_∞v
398	AsCl	Arsenic monochloride	³Σ	C_∞v
399	PBr	Phosphorus monobromide
400	FO	Oxygen monofluoride	²Π	C_∞v
401	SF	Monosulfur monofluoride	²Π	C_∞v
402	SCl	sulfur monochloride	²Π	C_∞v
403	BrO	Bromine monoxide	²Π	C_∞v
404	SeF	Selenium monofluoride	²Π	C_∞v
405	SeCl	Selenium monochloride	²Π	C_∞v
406	BrCl	Bromine monochloride	¹Σ	C_∞v
407	F₂	Fluorine diatomic	¹Σ_g	D_∞h
408	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
409	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
410	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
411	ClF⁺	clorine monofluoride cation	²Π	C_∞v
412	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
413	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
414	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
415	BrF	Bromine monofluoride	¹Σ	C_∞v
416	Br₂	Bromine diatomic	¹Σ_g	D_∞h
417	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
418	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
419	HCF	Fluoromethylene	¹A^'	C_s
420	HCF	Fluoromethylene	³A^"	C_s
421	HOCl	hypochlorous acid	¹A^'	C_s
422	HOCl⁺	hypochlorous acid cation
423	F₂H⁺	Fluorine, protonated	¹A^'	C_s
424	ClFH⁺	Chlorine fluoride, F-protonated
425	FClH⁺	Chlorine fluoride, Cl-protonated
426	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
427	CH₂Br	bromomethyl radical
428	CH₂F	fluoromethyl radical	²A	C_s
429	CH₂F⁺	fluoromethyl cation
430	CH₂Cl⁺	chloromethyl cation
431	CH₂Cl	chloromethyl radical	²A^'	C_s
432	CH₂Cl	chloromethyl radical	²B₁	C_2v
433	NH₂Cl	chloramine	¹A^'	C_s
434	CH₃F⁺	methyl fluoride cation
435	CH₃F	Methyl fluoride	¹A₁	C_3v
436	CH₃Cl	Methyl chloride	¹A₁	C_3v
437	CH₃Cl⁺	Methyl chloride cation
438	SiH₃Cl	chlorosilane	¹A₁	C₁
439	CH₃Br	methyl bromide	¹A₁	C_3v
440	SiH₃Br	bromosilane	¹A₁	C_3v
441	NH₃Cl⁺	protonated monochloroammonia
442	CH₃ClH⁺	methyl chloride, protonated
443	NH₄Cl	Ammonium chloride
444	LiNe⁺	Lithium Neon cation
445	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
446	Ar₂	Argon diatomic	¹S_g	D_∞h
447	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
448	Li₃	Lithium trimer	²B₂	C_2v
449	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
450	C₃	carbon trimer	¹Σ_g	D_∞h
451	C₃	carbon trimer	¹A₁	C_2v
452	C₃H₃	cyclopropenyl radical	²A^'	C_s
453	C₃H₄	cyclopropene	¹A₁	C_2v
454	CH₃CCH	propyne	¹A^'	C_3v
455	C₃H₅	Allyl radical	²A₂	C_2v
456	C₃H₅	Allyl radical	²A^"	C_s
457	C₃H₆	Cyclopropane	¹A₁^'	D_3h
458	CH₂CHCH₃	Propene	¹A^'	C_s
459	C₃H₇	n-Propyl radical	²A^"	C₁
460	C₃H₇⁺	cyclopropane, protonated
461	CH₃CHCH₃	Isopropyl radical	²A	C₂
462	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
463	C₃H₈	Propane	¹A₁	C_2v
464	Si₃H₈	trisilane
465	LiCN	lithium cyanide	¹Σ	C*V LiCN
466	LiCN	lithium cyanide	¹A^'	C_s
467	LiCN	lithium cyanide	¹Σ	C*V LiNC
468	NaCN	Sodium Cyanide	¹Σ	C_∞v
469	NaCN	Sodium Cyanide	¹A	C_s
470	NaCN	Sodium Cyanide	¹Σ	C_∞v
471	ZnCN	Zinc monocyanide	²Σ	C_∞v
472	ZnNC	Zinc isocyanide	²Σ	C_∞v
473	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
474	NCN	Cyanoimidogen	³Σ_g	D_∞h
475	NCN	Cyanoimidogen	¹Σ_g	D_∞h
476	N₃	azide radical	²Π_g	D_∞h
477	N₃⁺	azide cation	³Σ_g	D_∞h
478	N₃⁺	azide cation	³Σ	C_∞v
479	HCCN	cyanomethylene	³A^"	C_s
480	HCCN	cyanomethylene	³Σ	C_∞v
481	HCCN	cyanomethylene
482	HN₃⁺	Hydrazoic acid cation
483	HNCNH	diiminomethane	¹A	C₂
484	NH₂CN	cyanamide	¹A₁	C_2v
485	HNNNH⁺	1,2-Triazadienium
486	NH₂NN⁺	hydrazoic acid, protonated
487	CH₃CN	Acetonitrile	¹A₁	C_3v
488	CH₃CN^-	acetonitrile anion	²E	C_3v
489	CH₃CN^-	acetonitrile anion	²A^'	C_s
490	CHNCH₂	2H-Azirine
491	CHNHCH	1H-Azirine
492	H₂CCNH	Ethenimine
493	H₂CNCH	methyleneaminomethylene
494	HCCNH₂	Ethynamine
495	HCNCH₂⁺	2H-Azirine cation
496	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
497	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
498	NH₂CNH⁺	cyanamide, cn protonated
499	NH₃CN⁺	cyanamide, amine protonated
500	CH₂CHNH	vinylazine	²A^"	CS cis
501	CH₂CHNH	vinylazine	²A^"	CS trans
502	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
503	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
504	CH₃CH₂NH₂	Ethylamine
505	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
506	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
507	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
508	Li₂O	dilithium oxide	¹Σ_g	D_∞h
509	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
510	Li₂S	dilithium sulfide	¹A₁	C_2v
511	Na₂O	disodium monoxide	¹Σ_g	Linear
512	Na₂O	disodium monoxide	¹A₁	C_2v
513	Na₂S	Sodium sulfide
514	Na₂S	Sodium sulfide
515	NaO₂	Sodium superoxide
516	CCO	Dicarbon monoxide	³Σ	C_∞v
517	CCO	Dicarbon monoxide	¹Π	C_∞v
518	NCO	isocyanato radical	²Π	C_∞v
519	N₂O	Nitrous oxide	¹Σ	C_∞v
520	N₂O^-	Nitrous oxide anion	²A^'	C_s
521	CO₂	Carbon dioxide	¹Σ_g	D_∞h
522	OCS	Carbonyl sulfide	¹Σ	C_∞v
523	CS₂	Carbon disulfide	¹Σ_g	D_∞h
524	TiO₂	Titanium dioxide	¹A₁	C_2v
525	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
526	OCSe	Carbonyl selenide	¹Σ	C_∞v
527	SCSe	Carbon sulfide selenide
528	CSe₂	Carbon diselenide	¹A₁	D_∞h
529	NO₂	Nitrogen dioxide	²A₁	C_2v
530	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
531	NSO	sulfinyl amidogen
532	SNO	Nitrogen oxide sulfide
533	O₃	Ozone	¹A₁	C_s
534	SO₂	Sulfur dioxide	¹A₁	C_2v
535	S₃	Sulfur trimer	¹A₁	C_2v
536	S₃	Sulfur trimer
537	S₃⁺	Sulfur trimer cation	²B₂	C_2v
538	SeO₂	Selenium dioxide	¹A₁	C_2v
539	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
540	HCCO	ketenyl radical	²Π	C_∞v
541	HCCO	ketenyl radical	²A^"	C_s
542	HCNO	fulminic acid	¹Σ	C_∞v
543	HCNO	fulminic acid	¹A^'	C_s
544	HNCS	Isothiocyanic acid
545	HSCN	thiocyanic acid	¹A^'	C_s
546	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
547	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
548	HOCO	Hydrocarboxyl radical	¹A^'	cis
549	HOCO	Hydrocarboxyl radical	¹A^'	trans
550	O₃H⁺	protonated ozone	¹A^'	C_s
551	O₃H⁺	protonated ozone
552	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
553	C₂H₂O	Oxirene	¹A₁	C_2v
554	CH₂CO	Ketene	¹A₁	C_2v
555	CH₂CS	Thioketene
556	Be(OH)₂	Beryllium hydroxide
557	Be(OH)₂	Beryllium hydroxide
558	NH₂NO	Nitrosamide	¹A	C₁
559	H₂COO	Dioxymethyl radical	²A^'	C_s
560	H₂COO⁺	dioxymethyl cation	²A^'	C_s
561	HCOOH	Formic acid	¹A^'	C_s
562	HCOOH	Formic acid
563	HSSSH	trisulfane	¹A^'	C_s
564	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
565	BH₃CO	Borane carbonyl	¹A₁	C_3v
566	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
567	CH₂COH⁺	ketene, protonated
568	CH₂NOH	formaldoxime	¹A^'	C_s
569	CH₃NO	nitrosomethane	¹A^'	C_s
570	CNOH₃	1,2-oxaziridine	¹A	C₁
571	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
572	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
573	CHSNH₂	thioformamide
574	NHCHSH	Methanimidothioic acid
575	C₂H₄O	Ethylene oxide	¹A₁	C_2v
576	C₂H₄O⁺	ethylene oxide cation
577	CH₃CHO	Acetaldehyde	¹A^'	C_s
578	CH₃CHO⁺	acetaldehyde cation
579	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
580	C₂H₄S	Thiirane	¹A₁	C_2v
581	CH₂CHSH	Ethenethiol
582	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
583	NH₂CHOH⁺	Formamide, O-protonated
584	CH₃SSH	Hydrogen methyl disulfide
585	HSCH₂SH	Methanedithiol
586	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
587	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
588	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
589	NH₂CH₂OH	aminomethanol
590	CH₃CH₂SH	ethanethiol	¹A^'	C_s
591	CH₃CH₂SH	ethanethiol	¹A	C₁
592	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
593	CH₃SCH₃⁺	dimethyl sulfide cation
594	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
595	CuF₂	Copper difluoride	²Π_g	D_∞h
596	CNF	iso cyanogen fluoride	¹Σ	C_∞v
597	BrCN	Cyanogen bromide	¹Σ	C_∞v
598	CaBr₂	Calcium dibromide
599	FCO	Carbonyl fluoride	²A^'	C_s
600	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
601	ClCO	carbonyl monochloride	²A^'	C_s
602	BF₂	Boron difluoride radical	²A₁	C_2v
603	FNS	Thionitrosyl fluoride	¹A^'	C_s
604	FSN	Thiazyl fluoride	¹A^'	C_s
605	OPCl	Phosphorus oxychloride
606	CF₂	Difluoromethylene	¹A₁	D_∞h
607	CFCl	chlorofluoromethylene	¹A^'	C_s
608	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
609	CBr₂	dibromomethylene	¹A₁	C_2v
610	CBr₂	dibromomethylene	³B₁	C_2v
611	OClO^-	Chlorine dioxide anion	¹A^'	C_s
612	ClSO	Sulfur chloride oxide	²A^"	C_s
613	BrOO	Bromine dioxide
614	OBrO	Bromine dioxide radical	²B₁	C_2v
615	PF₂	Phosphorus difluoride
616	FClO	chlorosyl fluoride	¹A^'	C_s
617	ClOF	Chlorine hypofluorite	¹A^'	C_s
618	SF₂	sulfur difluoride	¹A₁	C_2v
619	SCl₂	Sulfur dichloride	¹A₁	C_2v
620	SFCl	Sulfur chloride fluoride
621	HCCCl	Chloroacetylene	¹Σ	C_∞v
622	HCCBr	bromoacetylene	¹Σ	C_∞v
623	HFCO⁺	formyl fluoride cation	²A^'	C_s
624	CHCl₂	dichloromethyl radical	²B₁	C_2v
625	CHCl₂	dichloromethyl radical	²A^'	C_s
626	CHF₂⁺	difluoromethyl cation
627	CHFCl	Chlorofluoromethyl radical
628	CHFCl⁺	Chlorofluoromethyl cation
629	CHCl₂⁺	dichloromethyl cation
630	CHBr₂	dibromomethyl radical
631	NHF₂	difluoramine
632	NHCl₂	dichloroamine
633	SiH₂F₂	difluorosilane
634	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
635	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
636	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
637	CH₂Br₂	dibromomethane	¹A₁	C_2v
638	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
639	CH₃MgBr	Methyl Magnesium Bromide
640	CH₂FOH	fluoromethanol
641	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
642	CHClCH₃	1-chloroethyl radical	²A	C₁
643	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
644	C₄	Carbon tetramer	³Σ_g	D_∞h
645	C₄	Carbon tetramer
646	C₄H₂	Diacetylene	¹Σ_g	D_∞h
647	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
648	C₄H₄	Tetrahedrane
649	C₄H₆	1-Methylcyclopropene	¹A	C₁
650	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
651	C₄H₈	methylcyclopropane	¹A^'	C_s
652	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
653	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
654	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
655	Li₃N	trilithium nitride	¹A^'	D_3h
656	Li₃N	trilithium nitride	¹A₁	C_3v
657	C₂N₂	Cyanogen	¹Σ_g	D_∞h
658	As₄	Arsenic tetramer	¹A₁	T_d
659	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
660	H₂CNCN	cyanamide, methylene
661	HNCCNH	Ethenediimine
662	CH₃N₃	methyl azide	¹A^'	C_s
663	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
664	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
665	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
666	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
667	H₂NCHCHNH₂	diaminoethylene
668	CH₇N₃	triaminomethane
669	C₄H₈	cyclobutane	¹A₁	D_2d
670	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
671	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
672	N(SiH₃)₃	trisilylamine
673	(CH₃)₃NH⁺	protonated trimethyl amine
674	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
675	C₃O	Tricarbon monoxide	¹Σ	C_∞v
676	ONNO	NO dimer	¹A_g	trans C2H
677	ONNO	NO dimer	¹A₁	cis C2V
678	S₂N₂	Disulfur dinitride	¹A_G	D_2h
679	CS₃^--	Carbonotrithioate
680	NO₃^-	nitrate anion	¹A₁^'	D_3h
681	SO₃	Sulfur trioxide	¹A₁^'	D_3h
682	S₄	Sulfur tetramer
683	S₄	Sulfur tetramer
684	S₄	Sulfur tetramer
685	NH₂NO₂	nitramide	¹A^'	C_s
686	C₃H₂O	Propadienal
687	C₃H₂O	Propadienal
688	H₂SO₃	Sulfurous acid	¹A^'	C_s
689	CH₃NCO	methylisocyante
690	HOCH₂CN	cyanomethanol
691	CH₃NO₂	Methane, nitro-	¹A^'	C_s
692	NH₂COOH	Carbamic acid	¹A^'	C_s
693	NH₂COOH	Carbamic acid	¹A	C₁
694	H₃AlO₃	Aluminum hydroxide
695	NH₂CONH₂	Urea	¹A	C₂
696	NH₂CONH₂	Urea	¹A^'	C_s
697	NH₂CONH₂	Urea	¹A₁	C_2v
698	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
699	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
700	CH₃COCH₂	Acetonyl radical	²A^"	C_s
701	CH₂C(OH)NH₂	1-amino vinyl alchohol
702	CH₃C(OH)=NH	Ethaninidic acid
703	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
704	HCONHCH₃	N-methylformamide	¹A^'	CS cis
705	HCONHCH₃	N-methylformamide	¹A^'	CS trans
706	CH₃CSNH₂	Ethanethioamide
707	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
708	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
709	C₃H₅OH	Cyclopropanol	¹A	C₁
710	C₃H₆O	2-Propen-1-ol	¹A	C₁
711	C₃H₆O	Acetone enol	¹A^'	C_s
712	C₃H₆O	Oxetane	¹A₁	C_2v
713	C₃H₆O	Oxetane	¹A^'	C_s
714	CH₃CH₂CHO	Propanal	¹A^'	C_s
715	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
716	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
717	Li₂F₂	Lithium fluoride dimer
718	FNO₂	Nitryl fluoride	¹A₁	C_2v
719	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
720	ClONO	chlorine nitrite	¹A^'	CS cis
721	CF₂O⁺	Carbonic difluoride cation
722	BF₃	Borane, trifluoro-	¹A^'	D_3h
723	BF₃⁺	boron trifluoride cation	²B₂	C_2v
724	BF₃⁺	boron trifluoride cation
725	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
726	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
727	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
728	BCl₃⁺	Boron Trichloride cation
729	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
730	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
731	CF₂Cl	difluorochloromethyl radical
732	SiF₃	Silicon trifluoride radical	²A₁	C_3v
733	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
734	CFCl₂	dichlorofluoromethyl radical
735	CBr₃	tribromomethyl radical
736	ClO₂F	Chloryl fluoride	¹A^'	C_s
737	ClOOCl	Dichlorine dioxide	¹A	C₂
738	SSCl₂	Thiothionyl chloride
739	NCl₃	nitrogen trichloride	¹A₁	C_3v
740	AsCl₃	Arsenous trichloride	¹A₁	C_3v
741	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
742	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
743	ClF₃	Chlorine trifluoride	¹A₁	C_2v
744	HClO₃	Chloric Acid	¹A^'	C_s
745	HClO₃	Chloric Acid	¹A	C₁
746	SiHF₃	trifluorosilane
747	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
748	CHFClBr	fluorochlorobromomethane	¹A	C₁
749	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
750	CHBr₂F	dibromofluoromethane
751	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
752	AsF₃H⁺	Arsenic trifluoride, protonated
753	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
754	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
755	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
756	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
757	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
758	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
759	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
760	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
761	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
762	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
763	CH₂BrCH₂Cl	1-bromo-2-chloroethane
764	CH₂BrCH₂Cl	1-bromo-2-chloroethane
765	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
766	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
767	CH₂CHCH₂F	Allyl Fluoride
768	CH₃CHCHF	trans-1-Fluoro-1-propene
769	CH₂FCH₂OH	2-fluoroethanol
770	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
771	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
772	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
773	CH₂FCH₂CH₃	1-Fluoropropane
774	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
775	B₅H₉	pentaborane9
776	C₅H₄	pentatetraene
777	C₅H₆	Propellane	¹A₁	D_3h
778	C₅H₈	Bicyclo[1.1.1]pentane
779	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
780	CH₂N₄	1H-Tetrazole	¹A^'	C_s
781	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
782	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
783	C₄H₄N	pyrrolide radical	²A₂	C_2v
784	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
785	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
786	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
787	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
788	C₄H₅N	Pyrrole	¹A₁	C_2v
789	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
790	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
791	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
792	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
793	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
794	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
795	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
796	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
797	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
798	ONONO	Nitrosyl nitrite	¹A₁	C_2v
799	CHOOCHO	diformyl ether
800	C₃H₃NO	Isoxazole	¹A^'	C_s
801	C₃H₃NO	Oxazole	¹A^'	C_s
802	C₃H₃NS	Thiazole
803	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
804	C₄H₄Se	selenophene
805	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
806	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
807	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
808	CH₂CHSCHCH₂	Divinyl sulfide
809	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
810	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
811	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
812	C₄H₁₀O	Methyl propyl ether	¹A	C₁
813	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
814	C₄H₉SH	1-Butanethiol
815	BrONO₂	Bromine nitrate	¹A^'	C_s
816	TiF₄	Titanium tetrafluoride	¹A₁	T_d
817	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
818	CBrCl₂F	bromodichlorofluoromethane
819	CBr₂ClF	dibromochlorofluoromethane
820	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
821	CFBr₃	fluorotribromomethane	¹A₁	C_3v
822	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
823	CBr₄	Carbon tetrabromide	¹A₁	T_d
824	SiBr₄	Silicon tetrabromide	¹A₁	T_d
825	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
826	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
827	SeF₄	Selenium tetrafluoride
828	CH₂ClCCCl	1,3-dichloropropyne
829	CHCl₂CCH	3,3-dichloropropyne
830	CHCl₂CHO	dichloroacetaldehyde
831	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
832	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
833	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
834	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
835	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
836	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
837	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
838	C₂H₂N₂O	Furazan
839	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
840	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
841	C₆H₂	hexatriyne	¹Σ_g	D_∞h
842	C₆H₆	Prismane
843	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
844	C₆H₆	Benzvalene	¹A₁	C_2v
845	C₆H₆	Dewar Benzene
846	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
847	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
848	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
849	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
850	C₆H₁₀	3-Hexyne	¹A₁	C_2v
851	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
852	C₆H₁₂	hex-1-ene	¹A^'	C_s
853	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
854	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
855	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
856	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
857	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
858	C₃H₂O₃	vinylene carbonate
859	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
860	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
861	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
862	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
863	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
864	C₅H₆O	2H-Pyran
865	C₅H₆O	Pentadienal
866	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
867	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
868	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
869	C₅H₈O	Cyclopentanone	¹A	C₂
870	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
871	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
872	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
873	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
874	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
875	C₄F₂	difluorobutadiyne
876	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
877	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
878	C₂ClF₃	Ethene, chlorotrifluoro-
879	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
880	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
881	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
882	C₂Br₄	tetrabromoethene
883	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
884	SiF₅^-	silicon pentafluoride anion
885	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
886	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
887	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
888	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
889	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
890	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
891	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
892	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
893	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
894	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
895	C₄H₈O₂	Butanoic acid	¹A	C₁
896	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
897	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
898	CH(CN)₃	tricyanomethane
899	HN=C=C(CN)₂	Dicyanoketenimine
900	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
901	C₅H₈O₂	Acetylacetone	¹A	C₂
902	C₇H₁₀	Norbornene
903	C₆H₁₂O	Oxepane
904	F₂CCCF₂	tetrafluoroallene
905	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
906	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
907	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
908	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
909	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
910	SeF₆	Selenium hexafluoride	¹A_1G	O_h
911	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
912	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
913	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
914	S₄N₄	Tetrasulfur tetranitride
915	C₆H₅CHO	benzaldehyde	¹A^'	C_s
916	C₅H₉NO₂	Proline	¹A	C₁
917	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
918	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
919	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
920	C₆H₄Cl₂	1,4-dichlorobenzene
921	C₆H₅NO	nitrosobenzene	¹A^'	C_s
922	C₉H₂₀	Nonane	¹A₁	C_2v
923	C(CN)₄	tetracyanomethane	¹A₁	T_d
924	C₃F₆	hexafluoropropene
925	C₈H₁₈O	1-Octanol
926	C₁₀H₈	Azulene	¹A₁	C_2v
927	C₁₀H₈	naphthalene	¹A_g	D_2h
928	C₁₀H₁₀	bullvalene
929	C₁₂H₈	biphenylene	¹A_g	D_2h
930	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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li⁺	Lithium atom cation	li+
10	Na^-	Sodium atom anion	na-
11	Na⁺	Sodium atom cation	na+
12	K	Potassium atom	k
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	NaH⁺	sodium hydride cation	nah+
22	KH	Potassium hydride	kh
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Mg^-	Magnesium atom anion	mg-
27	Ca	Calcium atom	ca
28	Ca^-	Calcium atom anion	ca-
29	Ca⁺	Calcium atom cation	ca+
30	Zn	Zinc atom	zn
31	Zn^-	Zinc atom anion	zn-
32	Zn⁺	Zinc atom cation	zn+
33	BeH^-	berylium monohydride anion	beh-
34	BeH⁺	beryllium monohydride cation	beh+
35	MgH^-	magnesium monohydride anion	mgh-
36	MgH⁺	magnesium monohydride cation	mgh+
37	CaH	Calcium monohydride	cah
38	CaH⁺	Calcium monohydride cation	cah+
39	ZnH	Zinc monohydride	znh
40	BeH₂	beryllium dihydride	beh2
41	CaH₂	Calcium Hydride	cah2
42	ZnH₂	Zinc hydride	znh2
43	B^-	Boron atom anion	b-
44	Ga	Gallium atom	ga
45	Ga^-	Gallium atom anion	ga-
46	Ga⁺	Gallium atom cation	ga+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	GaH	Gallium monohydride	gah
53	BH₂	boron dihydride	bh2
54	BH₂^-	boron dihydride anion	bh2-
55	BH₂⁺	Boron dihydride cation	bh2+
56	AlH₂	aluminum dihydride	alh2
57	AlH₂^-	aluminum dihydride anion	alh2-
58	AlH₂⁺	aluminum dihydride cation	alh2+
59	BH₃	boron trihydride	bh3
60	BH₃^-	boron trihydride anion	bh3-
61	AlH₃⁺	aluminum trihydride cation	alh3+
62	GaH₃	Gallium trihydride	gah3
63	AlH₄^-	Aluminum tetrahydride anion	alh4-
64	C^-	Carbon atom anion	c-
65	Ti	Titanium atom	ti
66	Ti^-	Titanium atom anion	ti-
67	Ti⁺	Titanium atom cation	ti+
68	Ge	Germanium atom	ge
69	Ge^-	Germanium anion	ge-
70	Ge⁺	Germanium cation	ge+
71	Sn	Tin atom	sn
72	Sn⁺	Tin cation	sn+
73	CH	Methylidyne	ch
74	CH^-	methylidyne anion	ch-
75	CH⁺	Methylidyne cation	ch+
76	SiH^-	silicon monohydride anion	sih-
77	SiH₂^-	silicon dihydride anion	sih2-
78	SiH₂⁺	silicon dihydride cation	sih2+
79	GeH₂^-	germylene anion	geh2-
80	SiH₃^-	Silyl anion	sih3-
81	GeH₃	Germyl radical	geh3
82	GeH₃⁺	germyl cation	geh3+
83	CD₄	methane-d4	cd4
84	CH₂D₂	methane-d2	ch2d2
85	CH₃D	methane-d	ch3d
86	CH₄⁺	Methane cation	ch4+
87	CHD₃	methane-d3	chd3
88	SiH₄⁺	Silane cation	sih4+
89	SnH₄	Stannane	snh4
90	N^-	Nitrogen atom anion	n-
91	P^-	Phosphorus atom anion	p-
92	P⁺	Phosphorus atom cation	p+
93	Sb	Antimony atom	sb
94	NH	Imidogen	nh
95	NH^-	Imidogen anion	nh-
96	NH⁺	imidogen cation	nh+
97	PH^-	phosphorus monohydride anion	ph-
98	PH⁺	phosphorus monohydride cation	ph+
99	AsH	Arsenic monohydride	ash
100	AsH⁺	Arsenic monohydride cation	ash+
101	SbH	Antimony monohydride	sbh
102	ND₂	Amidogen-d2	nd2
103	NH₂^-	amino anion	nh2-
104	PH₂	Phosphino radical	ph2
105	PH₂^-	Phosphino anion	ph2-
106	PH₂⁺	Phosphino cation	ph2+
107	AsH₂	Arsenic dihydride	ash2
108	AsH₂⁺	Arsenic dihydride cation	ash2+
109	ND₃	Ammonia-d3	nd3
110	AsH₃⁺	Arsine cation	ash3+
111	SbH₃	Stibine	sbh3
112	AsH₄⁺	Arsonium	ash4+
113	O^-	Oxygen atom anion	o-
114	Cr	Chromium atom	cr
115	Te	Tellurium atom	te
116	Te⁺	Tellurium atom cation	te+
117	DO	Hydroxyl-d	od
118	DS	Mercapto-d	ds
119	TeH	Telluryl radical	teh
120	D₂O	Deuterium oxide	d2o
121	D₂S	Hydrogen sulfide-d2	d2s
122	H₂S^-	Hydrogen sulfide anion	h2s-
123	H₂Te	Hydrogen Telluride	h2te
124	Mn	Manganese atom	mn
125	I	Iodine atom	iodine
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	DF	Hydrofluoric acid-d	df
129	HF^-	hydrogen fluoride anion	hf-
130	HF⁺	hydrogen fluoride cation	hf+
131	DCl	Hydrochloric acid-d	dcl
132	HCl^-	hydrogen chloride anion	hcl-
133	HI	Hydrogen iodide	hi
134	HI⁺	Hydrogen iodide cation	hi+
135	H₂F⁺	dihydrogen fluoride cation	h2f+
136	H₂I⁺	Iodonium	h2i+
137	Ne^-	Neon atom anion	ne-
138	Ar^-	Argon atom anion	ar-
139	Ar⁺	Argon atom cation	ar+
140	Fe	Iron atom	fe
141	Xe	Xenon atom	xe
142	NeH⁺	neon hydrogen cation	neh+
143	XeH⁺	Xenon, protonated	xeh+
144	Co	Cobalt atom	cobalt
145	Ni	Nickel atom	ni
146	Li₂	Lithium diatomic	li2
147	Li₂^-	lithium diatomic anion	li2-
148	Li₂⁺	lithium diatomic cation	li2+
149	NaLi	lithium sodium	lina
150	NaLi^-	lithium sodium anion	lina-
151	NaLi⁺	lithium sodium cation	lina+
152	LiK	Lithium Potassium	lik
153	NaK	Sodium Potassium	nak
154	NaK⁺	Sodium Potassium diatomic cation	nak+
155	K₂	Potassium diatomic	k2
156	Cu₂	Copper diatomic	cu2
157	LiBe	Lithium Beryllium	libe
158	LiMg	Lithium magnesium	limg
159	NaBe	Sodium Beryllium	nabe
160	NaMg	Sodium Magnesium	namg
161	Be₂^-	Beryllium diatomic anion	be2-
162	Be₂⁺	Beryllium diatomic cation	be2+
163	Mg₂^-	magnesium diatomic anion	mg2-
164	Mg₂⁺	magnesium diatomic cation	mg2+
165	B₂^-	Boron diatomic anion	b2-
166	Al₂	Aluminum diatomic	al2
167	Al₂^-	aluminum diatomic anion	al2-
168	Al₂⁺	aluminum diatomic cation	al2+
169	BGa	Boron Gallium	bga
170	LiBH₄	Lithium borohydride	libh4
171	Al₂H₆	dialane	al2h6
172	LiC	Lithium Carbide	lic
173	BC	boron monocarbide	bc
174	BC^-	boron monocarbide anion	bc-
175	BC⁺	boron monocarbide cation	bc+
176	C₂^-	carbon diatomic anion	c2-
177	SiC^-	silicon monocarbide anion	sic-
178	SiC⁺	silicon monocarbide cation	sic+
179	Si₂^-	silcon diatomic anion	si2-
180	Si₂⁺	silcon diatomic cation	si2+
181	GeC	Germanium monocarbide	gec
182	Ge₂	Germanium diatomic	ge2
183	C₂H⁺	Ethynyl cation	c2h+
184	ZnCH₂	Zinc methylene	znch2
185	CCH₂	vinylidene	vinylidene
186	Si₂H₂	disilyne	si2h2
187	CuCH₃	monomethyl copper	cuch3
188	ZnCH₃	Zinc monomethyl	znch3
189	CH₃CH	methylmethylene	ch3ch
190	CH₂SiH₂	silaethylene	ch2sih2
191	C₂H₅^-	Ethyl anion	c2h5-
192	C₂H₅⁺	Ethyl cation	c2h5+
193	C₂H₆⁺	ethane cation	c2h6+
194	CH₃SiH₃	methyl silane	ch3sih3
195	GeH₃CH₃	methyl germane	geh3ch3
196	C₂H₇⁺	Ethane, protonated	c2h7+
197	LiN	Lithium Nitride	lin
198	LiN⁺	Lithium Nitride cation	lin+
199	BeN	Beryllium mononitride	ben
200	BeN^-	Beryllium mononitride anion	ben-
201	BN^-	boron nitride anion	bn-
202	AlN^-	aluminum mononitride anion	aln-
203	AlN⁺	aluminum mononitride cation	aln+
204	GaN	Gallium mononitride	gan
205	BN⁺	boron nitride cation	bn+
206	AlN	Aluminum nitride	aln
207	CN⁺	Cyano cation	cn+
208	CP	Carbon monophosphide	cp
209	CP^-	carbon monophosphide anion	cp-
210	CP⁺	carbon monophosphide cation	cp+
211	SiN	Silicon nitride	sin
212	SiN^-	silicon mononitride anion	sin-
213	SiN⁺	silicon mononitride cation	sin+
214	SiP^-	Silicon monophosphide anion	sip-
215	SiP⁺	Silicon monophosphide cation	sip+
216	TiN	Titanium mononitride	tin
217	PN	Phosphorus mononitride	pn
218	PN^-	phosphorus nitride anion	pn-
219	PN⁺	phosphorus nitride cation	pn+
220	P₂^-	phosphorus diatomic anion	p2-
221	P₂⁺	phosphorus diatomic cation	p2+
222	AsN	Arsenic mononitride	asn
223	AsP	Arsenic monophosphide	asp
224	SbN	Antimony nitride	sbn
225	As₂	Arsenic diatomic	as2
226	HNB	hydrogen nitrogen boron	hnb
227	HNC	hydrogen isocyanide	hnc
228	HCN^-	Hydrogen cyanide anion	hcn-
229	HCP	Phosphaethyne	hcp
230	HCP⁺	Phosphaethyne cation	hcp+
231	NNH	Dinitrogen monohydride	nnh
232	HPO	Hydrogen phosphorus oxide	hpo
233	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
234	CNH₂	Aminomethylidyne radical	cnh2
235	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
236	H₂CN	Dihydrogen cyanide radical	h2cn
237	H₂CN⁺	hydrocyanonium cation	h2cn+
238	HCNH	methyleneazane	hcnh
239	HCNH⁺	N-protonated HCN	hcnh+
240	H₂NN	Isodiazene	h2nn
241	CH₂PH	Phosphaethene	ch3p
242	P₂H₄	Diphosphine	p2h4
243	CH₃PH₂	Methyl phosphine	ch3ph2
244	CH₃NH₃⁺	protonated methylamine	ch3nh3+
245	LiO^-	lithium oxide anion	lio-
246	LiO⁺	lithium oxide cation	lio+
247	NaO^-	sodium oxide anion	nao-
248	NaO⁺	sodium oxide cation	nao+
249	KO	Potassium monoxide	ko
250	KO⁺	Potassium monoxide cation	ko+
251	CuO	Copper Monoxide	cuo
252	LiSe	Lithium monoselenide	lise
253	BeO	beryllium oxide	beo
254	BeO^-	Beryllium monoxide anion	beo-
255	BeO⁺	Beryllium monoxide cation	beo+
256	BeS	beryllium sulfide	bes
257	MgO	magnesium oxide	mgo
258	MgO^-	magnesium oxide anion	mgo-
259	MgO⁺	magnesium oxide cation	mgo+
260	MgS	magnesium sulfide	mgs
261	MgS^-	magnesium sulfide anion	mgs-
262	MgS⁺	magnesium sulfide cation	mgs+
263	ZnO	zinc monoxide	zno
264	ZnS	Zinc sulfide	zns
265	BeS^-	Beryllium monosulfide anion	bes-
266	BeS⁺	Beryllium monosulfide cation	bes+
267	BO^-	boron monoxide anion	bo-
268	AlO	Aluminum monoxide	alo
269	AlO^-	Aluminum monoxide anion	alo-
270	AlO⁺	aluminum monoxide cation	alo+
271	BS	boron sulfide	bs
272	BS^-	boron monosulfide anion	bs-
273	BS⁺	boron monosulfide cation	bs+
274	AlS	Aluminum sulfide	als
275	AlS^-	aluminum monosulfide anion	als-
276	AlS⁺	aluminum monosulfide cation	als+
277	GaO	Gallium monoxide	gao
278	GaS	Gallium monosulfide	gas
279	BO⁺	boron monoxide cation	bo+
280	CS	carbon monosulfide	cs
281	CS^-	carbon monosulfide anion	cs-
282	CS⁺	carbon monosulfide cation	cs+
283	SiO	Silicon monoxide	sio
284	SiO^-	silicon monoxide anion	sio-
285	SiO⁺	silicon monoxide cation	sio+
286	SiS	silicon monosulfide	sis
287	SiS^-	silicon monosulfide anion	sis-
288	SiS⁺	silicon monosulfide cation	sis+
289	CSe	Carbon monoselenide	cse
290	CSe^-	Carbon monoselenide anion	cse-
291	CSe⁺	Carbon monoselenide cation	cse+
292	GeSe	Germanium monoselenide	gese
293	NS^-	nitrogen sulfide anion	ns-
294	NS⁺	nitrogen sulfide cation	ns+
295	PO^-	phosphorus monoxide anion	po-
296	PO⁺	phosphorus monoxide cation	po+
297	PS^-	phosphorus monosulfide anion	ps-
298	PS⁺	phosphorus monosulfide cation	ps+
299	AsO	Arsenic monoxide	aso
300	O₂^--	dioxygen dianion	o2--
301	SO^-	sulfur monoxide anion	so-
302	S₂^-	sulfur diatomic anion	s2-
303	S₂⁺	sulfur diatomic cation	s2+
304	SeO^-	selenium monoxide anion	seo-
305	SeO⁺	selenium monoxide cation	seo+
306	SeS	Selenium monosulfide	ses
307	SeS^-	selenium monosulfide anion	ses-
308	SeS⁺	selenium monosulfide cation	ses+
309	TeO	Tellurium monoxide	teo
310	Se₂	Selenium diatomic	se2
311	Se₂^-	selenium diatomic anion	se2-
312	Se₂⁺	selenium diatomic cation	se2+
313	Te₂	Tellurium diatomic	te2
314	NaOH	sodium hydroxide	naoh
315	KOH	Potassium hydroxide	koh
316	MgOH	magnesium hydroxide	mgoh
317	CaOH	Calcium monohydroxide	caoh
318	HBS	hydrogen boron sulfide	hbs
319	HCO	Formyl radical	hco
320	HCO⁺	Formyl cation	hco+
321	HCS	Thioformyl radical	hcs
322	HCS^-	Thioformyl anion	hcs-
323	HCS⁺	Thioformyl cation	hcs+
324	HNO	Nitrosyl hydride	hno
325	HNO^-	Nitrosyl hydride anion	hno-
326	HNS	Sulfur imide	hns
327	HNS^-	Sulfur imide anion	hns-
328	HO₂^-	Hydroperoxy anion	ho2-
329	HS₂	Thiosulfeno radical	hs2
330	HOCH	hydroxycarbene	hoch
331	H₂CSe	Selenoformaldehyde	h2cse
332	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
333	H₂Se₂	hydrogen diselenide	h2se2
334	CH₃O	Methoxy radical	ch3o
335	CH₃S	thiomethoxy	ch3s
336	NH₃O	Ammonia Oxide	nh3o
337	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
338	CH₃SeH	Methane selenol	ch3seh
339	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
340	H₂ONH₃	Water Ammonia Dimer	h2onh3
341	LiCl^-	lithium chloride anion	licl-
342	LiCl⁺	lithium chloride cation	licl+
343	NaF^-	sodium fluoride anion	naf-
344	KF	Potassium Fluoride	kf
345	NaCl^-	sodium chloride anion	nacl-
346	NaCl⁺	sodium chloride cation	nacl+
347	KCl	Potassium Chloride	kcl
348	CuF	Copper monofluoride	cuf
349	LiBr^-	lithium bromide anion	libr-
350	LiBr⁺	lithium bromide cation	libr+
351	CuCl	Copper monochloride	cucl
352	NaBr	Sodium Bromide	nabr
353	NaBr^-	sodium bromide anion	nabr-
354	NaBr⁺	sodium bromide cation	nabr+
355	KBr	Potassium Bromide	kbr
356	LiI	Lithium Iodide	lii
357	NaI	Sodium Iodide	nai
358	KI	Potassium Iodide	ki
359	LiF^-	lithium fluoride anion	lif-
360	BeF	Beryllium monofluoride	bef
361	BeF^-	Beryllium monofluoride anion	bef-
362	BeF⁺	Beryllium monofluoride cation	bef+
363	BeCl	beryllium monochloride	becl
364	MgF	Magnesium monofluoride	mgf
365	MgF^-	magnesium fluoride anion	mgf-
366	CaF	Calcium monofluoride	caf
367	MgCl	magnesium monochloride	mgcl
368	MgCl^-	magnesium monochloride anion	mgcl-
369	MgCl⁺	magnesium monochloride cation	mgcl+
370	CaCl	calcium monochloride	cacl
371	ZnF^-	Zinc monofluoride anion	znf-
372	ZnF⁺	Zinc monofluoride cation	znf+
373	ZnCl	Zinc monochloride	zncl
374	BeCl^-	beryllium monochloride anion	becl-
375	BeCl⁺	beryllium monochloride cation	becl+
376	BF^-	Boron monofluoride anion	bf-
377	BF⁺	Boron monofluoride cation	bf+
378	AlF	Aluminum monofluoride	alf
379	AlF^-	Aluminum monofluoride anion	alf-
380	AlF⁺	Aluminum monofluoride cation	alf+
381	BCl	boron monochloride	bcl
382	BCl^-	boron monochloride anion	bcl-
383	BCl⁺	boron monochloride cation	bcl+
384	AlCl^-	aluminum monochloride anion	alcl-
385	AlCl⁺	aluminum monochloride cation	alcl+
386	BBr	Boron monobromide	bbr
387	GaF	Gallium monofluoride	gaf
388	GaCl	Gallium monochloride	gacl
389	AlI	Aluminum monoiodide	ali
390	GaBr	Gallium monobromide	gabr
391	CF^-	carbon monofluoride anion	cf-
392	CF⁺	carbon monofluoride cation	cf+
393	CCl	carbon monochloride	ccl
394	CCl^-	carbon monochloride anion	ccl-
395	CCl⁺	carbon monochloride cation	ccl+
396	SiF^-	silicon monofluoride anion	sif-
397	SiCl	Clorosilylidyne	sicl
398	SiCl^-	silicon monochloride anion	sicl-
399	SiCl⁺	silicon monochloride cation	sicl+
400	GeF	Germanium monofluoride	gef
401	GeCl	Germanium monochloride	gecl
402	NF	nitrogen fluoride	nf
403	NF^-	nitrogen monofluorine anion	nf-
404	NF⁺	nitrogen monofluoirde cation	nf+
405	NCl^-	nitrogen monochloride anion	ncl-
406	NCl⁺	nitrogen monochloride cation	ncl+
407	PF	phosphorus monofluoride	pf
408	PF^-	phosphorus monofluoride anion	pf-
409	PF⁺	phosphorus monofluoride cation	pf+
410	PCl	phosphorus chloride	pcl
411	PCl^-	phosphorus monochloride anion	pcl-
412	PCl⁺	phosphorus monochloride cation	pcl+
413	NBr	nitrogen monobromide	nbr
414	SbF	Antimony monofluoride	sbf
415	SbCl	Antimony monochloride	sbcl
416	FO^-	flourine oxide anion	fo-
417	FO⁺	fluorine monoxide cation	fo+
418	ClO	Monochlorine monoxide	clo
419	ClO^-	chlorine monoxide anion	clo-
420	ClO⁺	chlorine monoxide cation	clo+
421	SF^-	sulfur monofluoride anion	sf-
422	SF⁺	sulfur monofluoride cation	sf+
423	SCl^-	sulfur monochloride anion	scl-
424	SCl⁺	sulfur monochloride cation	scl+
425	BrO^-	Bromine monoxide anion	bro-
426	BrO⁺	Bromine monoxide cation	bro+
427	SBr	Sulfur monobromide radical	sbr
428	SBr⁺	Sulfur monobromide cation	sbr+
429	IO	Iodine monoxide	io
430	SeBr	Selenium monobromide	sebr
431	ClF^-	clorine monofluoride anion	clf-
432	BrF^-	bromine fluoride anion	brf-
433	BrF⁺	bromine fluoride cation	brf+
434	BrCl^-	bromine chloride anion	brcl-
435	BrCl⁺	bromine chloride cation	brcl+
436	IF	Iodine monofluoride	if
437	ICl	Iodine monochloride	icl
438	IBr	Iodine monobromide	ibr
439	I₂	Iodine diatomic	i2
440	I₂⁺	Iodine diatomic cation	i2+
441	HCCl	Chloromethylene	hccl
442	HSiF	fluorosilylene	hsif
443	HSiCl	Chlorosilylene	hsicl
444	HSiBr	monobromosilylene	hsibr
445	CHBr	bromomethylene	chbr
446	HOF	Hypofluorous acid	hfo
447	DOCl	Hypochlorous acid-d	docl
448	HOBr	Hypobromous acid	hobr
449	HOBr⁺	Hypobromous acid cation	hobr+
450	HOI	Hypoiodous acid	hoi
451	FHF	Hydrogen difluoride	fhf
452	FHF^-	Hydrogen difluoride anion	fhf-
453	NH₂F	monofluoroamine	nh2f
454	H₂F₂	Hydrogen fluoride dimer	h2f2
455	CD₃F	methylfluoride-d3	cd3f
456	CD₃Cl	methyl chloride d3	cd3cl
457	SiH₃F	monofluorosilane	sih3f
458	GeH₃F	monofluorogermane	geh3f
459	GeH₃Cl	monochlorogermane	geh3cl
460	CH₃I	methyl iodide	ch3i
461	SiH₃I	Silyl Iodide	sih3i
462	Ne₂	Neon diatomic	ne2
463	C₃⁺	carbon trimer cation	c3+
464	SiC₂	Silicon dicarbide	sic2
465	C₃H₃	Propargyl radical	propargyl
466	C₃H₃^-	Propargyl anion	c3h3-
467	C₃H₃⁺	cyclopropenyl cation	cpr+
468	C₃H₃⁺	Propargyl cation	c3h3+
469	CH₂CCH₂	allene	allene
470	C₃H₅⁺	Allyl cation	allyl+
471	CH₃CHCH	1-propenyl radical	ch3chch
472	Zn(CH₃)₂	dimethyl zinc	dmz
473	SiH₂(CH₃)₂	dimethylsilane	dms
474	KCN	Potassium cyanide	kcn
475	CuCN	Copper cyanide	cucn
476	AlCN	Aluminum monocyanide	alcn
477	AlNC	Aluminum isocyanide	alnc
478	CNN	Diazocarbene	cnn
479	N₃^-	azide anion	n3-
480	HCNN	diazomethyl radical	hcnn
481	HN₃	hydrogen azide	hn3
482	CH₂N₂	diazirine	ch2n2
483	CH₂NN	diazomethane	ch2nn
484	CH₃CN⁺	Acetonitrile cation	ch3cn+
485	CH₃NC	methyl isocyanide	ch3nc
486	CH₃CHN	methylmethaniminyl radical	ch3chn
487	NHCHNH₂	aminomethanimine	cn2h4
488	C₂H₅N	Aziridine	c2h5n
489	CH₂CHNH₂	aminoethene	aminoethene
490	CH₂NCH₃	N-methylmethanimine	nmm
491	CH₃CHNH	ethanimine	ethanimine
492	NH₂BHNH₂	diaminoborane	nh2bhnh2
493	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
494	CH₃NHCH₃	Dimethylamine	ch3nhch3
495	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
496	Li₂O⁺	dilithium oxide cation	li2o+
497	LiO₂	Lithium dioxide	lio2
498	CNO^-	fulminate	cno-
499	NCO^-	cyanate	nco-
500	SCN	thiocyanato radical	scn
501	SCN^-	thiocyanide anion	scn-
502	BO₂	Boron dioxide	bo2
503	BO₂^-	Boron dioxide anion	bo2-
504	BO₂⁺	Boron dioxide cation	bo2+
505	N₂O⁺	Nitrous oxide cation	n2o+
506	NNS	Nitrogen sulfide	nns
507	PPO	Phosphorus oxide phosphide	ppo
508	CO₂^-	Carbon dioxide anion	co2-
509	CO₂⁺	Carbon dioxide cation	co2+
510	OCS⁺	Carbonyl sulfide cation	cos+
511	SiO₂	silicon dioxide	sio2
512	CS₂^-	Carbon disulfide anion	cs2-
513	CS₂⁺	Carbon disulfide cation	cs2+
514	GeO₂	Germanium dioxide	geo2
515	GeS₂	Germanium disulfide	ges2
516	SCTe	Carbon sulfide Telluride	scte
517	NO₂^-	Nitrogen dioxide anion	no2-
518	PO₂	Phosphorus dioxide	po2
519	PO₂^-	Phosphorus dioxide anion	po2-
520	PO₂⁺	Phosphorus dioxide cation	po2+
521	AsO₂	Aresenic dioxide	aso2
522	O₃^-	Ozone anion	o3-
523	O₃⁺	Ozone cation	o3+
524	SO₂^-	Sulfur dioxide anion	so2-
525	SO₂⁺	Sulfur dioxide cation	so2+
526	SSO	Disulfur monoxide	sso
527	S₃^-	Sulfur trimer anion	s3-
528	TeO₂	Tellurium Dioxide	teo2
529	CS₂H⁺	Carbon disulfide, protonated	cs2h+
530	HNCO	Isocyanic acid	hnco
531	HOCN	cyanic acid	hocn
532	HCO₂^-	formate anion	hco2-
533	HNNO	nitrosoazane	hnno
534	HCOO	formate neutral radical	hcoo
535	HOCO⁺	Hydrocarboxyl cation	hoco+
536	HNO₂	Nitrous acid	hno2
537	HNO₂⁺	nitrous acid cation	hno2+
538	CH₂CO⁺	Ketene cation	ch2co+
539	HCCOH	ethynol	hccoh
540	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
541	CH₂O₂	Dioxirane	diox
542	H₂O₃	Hydrogen trioxide	h2o3
543	NaOCH₃	Sodium methoxide	naoch3
544	CH₂CHO	Vinyloxy radical	ch2cho
545	CH₃CO	Acetyl radical	ch3co
546	CH₃CO^-	Acetyl anion	ch3co-
547	CH₃CO⁺	acetyl cation	ch3co+
548	CHONH₂	formamide	formamide
549	CH₂OOH	CH2OOH radical	ch2ooh
550	CH₃OO	methylperoxy radical	ch3oo
551	CH₃OO^-	methylperoxy anion	ch3oo-
552	CH₃OO⁺	methylperoxy cation	ch3oo+
553	CH₂CHOH	ethenol	ch2choh
554	H₂CONH₂⁺	protonated formamide	h2conh2+
555	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
556	CH₂(OH)₂	methanediol	ch2o2h2
557	CH₃OOH	Methyl peroxide	ch3ooh
558	H₂OH₂CO	water formaldehyde dimer	h2oh2co
559	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
560	CH₃CH₂O	Ethoxy radical	ethoxy
561	CH₃OCH₂	methoxymethyl radical	ch3och2
562	CH₃CH₂OH	Ethanol	etoh
563	CH₃OCH₃	Dimethyl ether	meome
564	CH₃OHH₂O	methanol water dimer	ch3ohh2o
565	H₂OCH₃OH	water methanol dimer	h2och3oh
566	ZnF₂	Zinc difluoride	znf2
567	FCN	Cyanogen fluoride	fcn
568	ClCN	chlorocyanogen	clcn
569	ICN	Cyanogen iodide	icn
570	FBO	Boron monofluoride monoxide	fbo
571	BeF₂	Beryllium fluoride	bef2
572	MgF₂	Magnesium fluoride	mgf2
573	BeCl₂	Beryllium chloride	becl2
574	MgCl₂	Magnesium dichloride	mgcl2
575	CaCl₂	Calcium Chloride	cacl2
576	ZnCl₂	Zinc dichloride	zncl2
577	BeBr₂	Beryllium bromide	bebr2
578	CaF₂	Calcium difluoride	caf2
579	FNO	Nitrosyl fluoride	fno
580	ClNO	Nitrosyl chloride	clno
581	BrNO	Nitrosyl bromide	brno
582	INO	Nitrosyl iodide	ino
583	CF₂^-	Difluoromethylene anion	cf2-
584	CF₂⁺	Difluoromethylene cation	cf2+
585	SiF₂	Silicon difluoride	sif2
586	CCl₂	dichloromethylene	ccl2
587	CCl₂^-	dichloromethylene anion	ccl2-
588	CCl₂⁺	dichloromethylene cation	ccl2+
589	SiCl₂	Dichlorosilylene	sicl2
590	GeF₂	Germanium difluoride	gef2
591	GeCl₂	Germanium dichloride	gecl2
592	FOO	Dioxygen monofluoride radical	foo
593	FOO⁺	Fluorine dioxide cation	foo+
594	ClOO	chloroperoxy radical	cloo
595	ClOO⁺	chloroperoxy cation	cloo+
596	OClO	Chlorine dioxide	oclo
597	OClO⁺	Chlorine dioxide cation	oclo+
598	ClS₂	Sulfur chloride	cls2
599	NF₂	Difluoroamino radical	nf2
600	NF₂⁺	Difluoroamino cation	nf2+
601	PF₂⁺	Phosphorus difluoride cation	pf2+
602	F₂O	Difluorine monoxide	f2o
603	SF₂^-	sulfur difluoride anion	sf2-
604	SF₂⁺	sulfur difluoride cation	sf2+
605	Cl₂O	Dichlorine monoxide	cl2o
606	SeF₂	Selenium difluoride	sef2
607	BrOCl	Bromine hypochlorite	brocl
608	SeCl₂	Selenium Dichloride	secl2
609	SBr₂	Sulfur dibromide	sbr2
610	SeBr₂	Selenium dibromide	sebr2
611	BrOBr	Bromine oxide	brobr
612	F₃^-	trifluoride anion	f3-
613	Cl₃^-	trichloride anion	cl3-
614	Br₃^-	tribromide anion	br3-
615	I₃^-	triiodide	i3-
616	HCCF	Fluoroacetylene	hccf
617	HCCF⁺	fluoroacetylene cation	hccf+
618	HFCO	formyl fluoride	hfco
619	COHCl	Formyl chloride	cohcl
620	COHBr	Formyl bromide	cohbr
621	BHF₂	Difluoroborane	bhf2
622	BHCl₂	Borane, dichloro-	bhcl2
623	CHF₂	difluoromethyl radical	chf2
624	HOClO	Chlorous acid	hoclo
625	CH₂F₂	Methane, difluoro-	ch2f2
626	CH₂FCl	fluorochloromethane	ch2fcl
627	CH₂FI	fluoroiodomethane	ch2fi
628	CH₂ClI	chloroiodomethane	ch2cli
629	CH₂BrI	bromoiodomethane	ch2bri
630	CH₂I₂	Diiodomethane	ch2i2
631	CH₂CHF	Ethene, fluoro-	ch2chf
632	CH₂CHF⁺	fluoroethene cation	ch2chf+
633	C₂H₃Cl	Ethene, chloro-	ch2chcl
634	C₂H₃Br	vinyl bromide	c2h3br
635	C₂H₃I	Vinyl iodide	c2h3i
636	CH₃OCl	methyl hypochlorite	ch3ocl
637	C₂H₅F	fluoroethane	c2h5f
638	CH₃CH₂Cl	Ethyl chloride	c2h5cl
639	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
640	C₂H₅Br	Ethyl bromide	etbr
641	C₂H₅I	Ethyl iodide	c2h5i
642	KrF₂	Krypton difluoride	krf2
643	XeF₂	Xenon difluoride	xef2
644	C₄⁺	Carbon tetramer cation	c4+
645	C₂H₃CCH	1-Buten-3-yne	c2h3cch
646	C₄H₄	cyclobutadiene	cbd
647	H₂CCCCH₂	Butatriene	h2cccch2
648	C₄H₆	Cyclobutene	c822355
649	C₄H₆	Methylenecyclopropane	c6142730
650	CH₂CCHCH₃	1,2-Butadiene	butad12
651	CH₂CHCHCH₂	1,3-Butadiene	c106990
652	CH₃CCCH₃	2-Butyne	c503173
653	CH₃CHCHCH₂	methylallyl radical	c4h7
654	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
655	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
656	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
657	B(CH₃)₃	trimethylborane	bme3
658	Al(CH₃)₃	trimethyl aluminum	tma
659	C(CH₃)₃	Tert-butyl radical	tbutyl
660	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
661	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
662	CH₃CH(CH₃)CH₃	Isobutane	isobutane
663	SiH(CH₃)₃	trimethylsilane	trimsi
664	C₂N₂⁺	Cyanogen cation	c2n2+
665	P₄	Phosphorus tetramer	p4
666	HCCCN	Cyanoacetylene	hcccn
667	C₃H₃N	acrylonitrile	ch2chcn
668	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
669	C₂H₅CN	ethyl cyanide	c2h5cn
670	CH₅N₃	Guanidine	guanidine
671	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
672	CH₆N₃⁺	guanidinium	ch6n3+
673	C₃H₇N	Cyclopropylamine	cpram
674	C₃H₇N	Azetidine	azet
675	C₂H₈N₂	Ethylenediamine	ethdiam
676	CH₃NHNHCH₃	dimethyl hydrazine	dmh
677	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
678	N(CH₃)₃	Trimethylamine	trimeam
679	As(CH₃)₃	trimethyl arsine	tmas
680	Li₂O₂	dilithium dioxide	li2o2
681	Na₂O₂	disodium dioxide	na2o2
682	K₂O₂	dipotassium dioxide	k2o2
683	B₂O₂	Diboron dioxide	b2o2
684	CO₃	Carbon trioxide	co3
685	CO₃^--	carbonate	co3--
686	NO₃	Nitrogen trioxide	no3
687	NO₃⁺	nitrogen trioxide cation	no3+
688	SO₃^-	Sulfur trioxide anion	so3-
689	SO₃^--	Sulfate dianion	so3--
690	SO₃⁺	Sulfur trioxide cation	so3+
691	SeO₃	selenium trioxide	seo3
692	TeO₃	Tellurium trioxide	teo3
693	HCO₃^-	bicarbonate anion	hco3-
694	HNO₃	Nitric acid	hno3
695	HSO₃	Hydroxysulfonyl radical	hso3
696	C₂H₂CO	cyclopropenone	c2h2co
697	HCCCHO	2-propynal	hcccho
698	C₂H₂O₂	Ethanedial	c2h2o2
699	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
700	H₂CO₃	Carbonic acid	h2co3
701	H₂CS₃	thiocarbonic acid	h2cs3
702	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
703	C₂H₃NO	Nitrosoethylene	c2h3no
704	CH₃COO^-	acetate anion	ch3coo-
705	CH₃ONO	Methyl nitrite	ch3ono
706	H₃BO₃	Boric acid	h3bo3
707	H₃CO₃⁺	carbonic acid, protonated	h3co3+
708	C₃H₄O	2-Propyn-1-ol	c107197
709	C₃H₄O	allenol	c9000071
710	C₃H₄O	Cyclopropanone	cpone
711	C₃H₄O	Methylketene	c6004440
712	CH₂CHCHO	Acrolein	c3h4o
713	NH₂CONH₂⁺	Urea cation	urea+
714	NH₂CSNH₂	Thiourea	thiourea
715	C₂H₄O₂	1,3-dioxetane	c2h4o2
716	CH₃COOH	Acetic acid	ch3cooh
717	CH₃OCHO	methyl formate	ch3ocho
718	CHOCH₂OH	hydroxy acetaldehyde	haa
719	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
720	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
721	HCOOHH₂O	Formic acid water dimer	hcoohh2o
722	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
723	CH₃CONH₂	Acetamide	acetamide
724	C₂H₅OO	ethylperoxy radical	c2h5oo
725	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
726	C₃H₆O	Propylene oxide	prox
727	CH₃COCH₃	Acetone	acetone
728	CH₃COCH₃^-	acetone anion	ch3coch3-
729	C₃H₆S	Thietane	thietane
730	C₃H₆S	Thiirane, methyl-	methiirane
731	CH₃CSCH₃	Thioacetone	ch3csch3
732	C₂H₆O₂	1,2-Ethanediol	ethdiol
733	CH₃OOCH₃	dimethylperoxide	dmp
734	CH₃SOCH₃	Dimethyl sulfoxide	dmso
735	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
736	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
737	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
738	C₃H₇OH	1-Propanol	proh
739	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
740	C₃H₇SH	1-Propanethiol	prsh
741	CH₃CHSHCH₃	2-Propanethiol	isoprsh
742	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
743	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
744	Na₂F₂	Sodium Fluoride Dimer	na2f2
745	Na₂Cl₂	Disodium dichloride	na2cl2
746	C₂F₂	difluoroacetylene	c2f2
747	C₂Cl₂	dichloroacetylene	c2cl2
748	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
749	ClNO₂	Nitryl chloride	clno2
750	BrONO	Bromine nitrite	brono
751	N₂F₂	(Z)-Difluorodiazene	n2f2_z
752	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
753	CF₂O	Carbonic difluoride	f2co
754	COFCl	Carbonic chloride fluoride	cofcl
755	CCl₂O	Phosgene	cl2co
756	Cl₂CS	Thiophosgene	cl2cs
757	COBr₂	Carbonic dibromide	cobr2
758	BF₃^-	Borane, trifluoro- anion	bf3-
759	BClF₂	Chlorodifluoroborane	bclf2
760	AlF₂Cl	Aluminum chloride difluoride	alclf2
761	AlFCl₂	Aluminum dichloride fluoride	alcl2f
762	GaF₃	Gallium trifluoride	gaf3
763	AlCl₃	Aluminum trichloride	alcl3
764	GaCl₃	Gallium trichloride	gacl3
765	BBr₃	Boron tribromide	bbr3
766	AlBr₃	Aluminum Bromide	albr3
767	ClO₃	Chlorine trioxide	clo3
768	ClO₃^-	chlorate anion	clo3-
769	BrO₃^-	Bromate anion	bro3-
770	CF₃	Trifluoromethyl radical	cf3
771	CCl₃	Trichloromethyl radical	ccl3
772	CCl₃^-	Trichloromethyl anion	ccl3-
773	CCl₃⁺	Trichloromethyl cation	ccl3+
774	SiCl₃	trichlorosilyl radical	sicl3
775	SiCl₃⁺	trichlorosilyl cation	sicl3+
776	FOOF	Perfluoroperoxide	foof
777	F₂SO	Thionyl Fluoride	f2so
778	FSSF	Difluorodisulfane	fssf
779	S₂F₂	Thio-thionyl fluoride	s2f2
780	SOCl₂	thionyl chloride	socl2
781	SeOCl₂	selenium oxychloride	seocl2
782	NF₃	Nitrogen trifluoride	nf3
783	NF₃^-	Nitrogen trifluoride anion	nf3-
784	NF₃⁺	Nitrogen trifluoride cation	nf3+
785	PF₃	Phosphorus trifluoride	pf3
786	AsF₃	Arsenic trifluoride	asf3
787	PCl₃	Phosphorus trichloride	pcl3
788	SbF₃	Antimony Trifluoride	sbf3
789	SbCl₃	Antimony Trichloride	sbcl3
790	PBr₃	Phosphorus tribromide	pbr3
791	AsBr₃	Arsenic tribromide	asbr3
792	NI₃	Nitrogen triiodide	ni3
793	PI₃	Phosphorus triiodide	pi3
794	ClSSCl	Disulfur dichloride	s2cl2
795	SF₃	Sulfur trifluoride	sf3
796	BrF₃	Bromine trifluoride	brf3
797	IF₃	iodone trifluoride	if3
798	CHF₃	Methane, trifluoro-	chf3
799	CHF₂Cl	difluorochloromethane	chf2cl
800	CHFCl₂	fluorodichloromethane	chfcl2
801	CDCl₃	trichloromethane-d	cdcl3
802	CHCl₃	Chloroform	chcl3
803	SiHCl₃	Trichlorosilane	sihcl3
804	CHF₂I	difluoroiodomethane	chf2i
805	CHFClI	fluorochloroiodomethane	chfcli
806	CHCl₂I	dichloroiodomethane	chcl2i
807	CHClBr₂	Methane, dibromochloro-	chclbr2
808	CHBr₃	bromoform	chbr3
809	CHI₃	Iodoform	chi3
810	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
811	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
812	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
813	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
814	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
815	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
816	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
817	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
818	CH₃COF	Acetyl fluoride	ch3cof
819	CH₂ClCHO	chloroacetaldehyde	ch2clcho
820	CH₃COCl	Acetyl Chloride	ch3cocl
821	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
822	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
823	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
824	CH₂CFCH₃	2-fluoropropene	2fpro
825	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
826	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
827	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
828	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
829	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
830	CH₃CH₂CH₂Br	n-propyl bromide	prbr
831	CH₃CHBrCH₃	i-propyl bromide	iprbr
832	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
833	C₅H₅	cyclopentadienyl radical	c5h5
834	C₅H₅^-	cylopentadienyl anion	c5h5-
835	C₅H₆	1,3-Cyclopentadiene	c542927
836	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
837	C₅H₆	3-Penten-1-yne, (E)-	c2004695
838	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
839	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
840	C₅H₆	Cyclopropylacetylene	c6746947
841	C₅H₇	1,3-pentadienyl radical	pdyl
842	C₅H₇	cyclopentenyl radical	cpyl
843	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
844	C₅H₈	1,2-Pentadiene	c591957
845	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
846	C₅H₈	1,3-Pentadiene, (E)-	c2004708
847	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
848	C₅H₈	1,4-Pentadiene	c591935
849	C₅H₈	1-pentyne	a1pentyne
850	C₅H₈	2,3-Pentadiene	c591968
851	C₅H₈	Cyclobutane, methylene-	c1120565
852	C₅H₈	Cyclopentene	c142290
853	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
854	C₅H₁₀	1-Butene, 2-methyl-	c563462
855	C₅H₁₀	2-Butene, 2-methyl-	c513359
856	C₅H₁₀	2-Pentene, (E)-	c646048
857	C₅H₁₀	2-Pentene, (Z)-	c627203
858	C₅H₁₀	Cyclopentane	c287923
859	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
860	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
861	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
862	C₅H₁₂	Butane, 2-methyl-	buta2
863	C₅H₁₂	Pentane	pentane
864	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
865	Si(CH₃)₄	tetramethylsilane	tms
866	N₂O₃	Dinitrogen trioxide	n2o3
867	C₃H₂N₂	Malononitrile	c3h2n2
868	C₂H₃N₃	1H-1,2,4-Triazole	c288880
869	C₃H₄N₂	1H-Pyrazole	1hpyraz
870	C₄H₅N	(E)-2-Butenenitrile	c627269
871	C₄H₅N	(Z)-2-Butenenitrile	c1190767
872	C₄H₅N	2H-pyrrole	pyrrole2
873	C₄H₅N	3H-pyrrole	pyrrole3
874	C₄H₅N	Cyclopropanecarbonitrile	c5500210
875	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
876	C₃H₆N₂	3-Aminopropionitrile	c151188
877	C₅H₈	Bicyclo[2.1.0]pentane	c185944
878	C₅H₈	Spiropentane	c157404
879	C₄H₉N	Cyclobutylamine	cbam
880	C₄H₉N	Pyrrolidine	pyrrolidine
881	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
882	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
883	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
884	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
885	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
886	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
887	C₃O₂⁺	Carbon suboxide cation	c3o2+
888	B₂O₃	diboron trioxide	b2o3
889	CaCO₃	Calcium Carbonate	caco3
890	PO₄^---	phosphate	po4---
891	SO₄^--	sulfate	so4--
892	HOONO₂	peroxy nitric acid	hoono2
893	HSO₄^-	bisulfate anion	hso4-
894	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
895	C₃H₂O₂	Propiolic acid	c3h2o2
896	CHOCOOH	oxo acetic acid	oaa
897	H₂SO₄	Sulfuric acid	h2so4
898	H₂SeO₄	Selenic acid	h2seo4
899	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
900	CH₃NO₃	Methyl nitrate	ch3no3
901	H₃PO₄	Phosphoric Acid	h3po4
902	C₄H₄O	Furan	furan
903	C₄H₄O⁺	Furan cation	furan+
904	C₄H₄S	Thiophene	furans
905	C₃H₄O₂	β–Propiolactone	beta
906	C₃H₄O₂	2-Propenoic acid	propenoic2
907	C₃H₄O₂	Methyl glyoxal	megly
908	C₃H₄O₂	propanedial	propanedial
909	C₃H₄O₂	propenalol	propenalol
910	HOCHCCHOH	allenediol	aldiol
911	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
912	C₂H₄O₃	trioxolane124	triox
913	HOCH₂COOH	Hydroxyacetic acid	hac
914	CH₂CHCONH₂	Acrylamide	c79061
915	CH₅N₃S	Hydrazinecarbothioamide	c79196
916	H₂NCH₂COOH	Glycine	glycine
917	C₄H₆O	cis-2-butenal	butenal2c
918	C₄H₆O	Cyclobutanone	cbutone
919	C₄H₆O	Furan, 2,3-dihydro-	furan23h
920	C₄H₆O	Furan, 2,5-dihydro-	furan25h
921	CH₂CHOCHCH₂	Vinyl ether	vinylether
922	CHOCHCHCH₃	2-Butenal	butenal2
923	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
924	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
925	C₂H₆N₂O	Urea, methyl-	c598505
926	C₃H₆O₂	1,3-Dioxolane	dioxolane
927	CH₃CH₂COOH	Propanoic Acid	propanoic
928	CH₃COOCH₃	methyl acetate	aame
929	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
930	C₃H₇NO	dimethylformamide	dmf
931	C₃H₇NO	Propanamide	propanam
932	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
933	C₄H₈O	Cyclobutanol	c2919235
934	C₄H₈O	Furan, tetrahydro-	thf
935	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
936	CH₃COCH₂CH₃	2-Butanone	buta2one
937	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
938	CHOCH₂CH₂CH₃	Butanal	butanal
939	C₃H₈O₂	1,3-Propanediol	c504632
940	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
941	C₃H₈O₂	Methane, dimethoxy-	c109875
942	C₃H₈O₂	Propylene glycol	c57556
943	C₃H₈S₂	1,3-Propanedithiol	c109808
944	C₄H₁₀O	1-Butanol	butanol1
945	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
946	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
947	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
948	C₄H₁₀O	Ethoxy ethane	etoet
949	C₄H₁₀O	Propane, 2-methoxy-	c598538
950	C₄H₁₀O⁺	1-Butanol cation	butanol1+
951	C₂H₅SC₂H₅	Diethyl sulfide	etset
952	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
953	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
954	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
955	FNO₃	Fluorine nitrate	fno3
956	ClONO₂	Chlorine nitrate	clono2
957	TiCl₄	Titanium tetrachloride	ticl4
958	ClO₄^-	perchlorate anion	clo4-
959	BF₄^-	tetrafluoroboron anion	bf4-
960	ClFO₃	Perchloryl fluoride	clfo3
961	SO₂F₂	Sulfuryl fluoride	so2f2
962	SO₂Cl₂	Sulfuryl chloride	so2cl2
963	F₃NO	Nitrogen trifluoride oxide	f3no
964	F₃PO	Phosphoryl fluoride	pf3o
965	Cl₃PO	Phosphoryl chloride	pcl3o
966	CF₄	Carbon tetrafluoride	cf4
967	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
968	SiF₄	Silicon tetrafluoride	sif4
969	CF₂Cl₂	difluorodichloromethane	cf2cl2
970	CFCl₃	Trichloromonofluoromethane	cfcl3
971	GeF₄	Germanium tetrafluoride	gef4
972	CCl₄	Carbon tetrachloride	ccl4
973	CCl₄⁺	Carbon tetrachloride cation	ccl4+
974	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
975	SiCl₄	Silane, tetrachloro-	sicl4
976	CF₃I	trifluoroiodomethane	cf3i
977	CBrCl₃	Methane, bromotrichloro-	cbrcl3
978	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
979	GeCl₄	Germanium Tetrachloride	gecl4
980	CCl₃I	trichloroiodomethane	ccl3i
981	CFClBrI	fluorochlorobromoiodomethane	cfclbri
982	CF₂I₂	difluorodiiodomethane	cf2i2
983	CCl₂I₂	dichlorodiiodomethane	ccl2i2
984	CBr₃I	tribromoiododmethane	cbr3i
985	GeBr₄	Germanium tetrabromide	gebr4
986	CI₄	tetraiodomethane	ci4
987	SiI₄	silicon tetraiodide	sii4
988	SCl₄	Sulfur tetrachloride	scl4
989	C₂HF₃	Trifluoroethylene	c2hf3
990	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
991	CHClCCl₂	Trichloroethylene	chclccl2
992	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
993	HClO₄	perchloric acid	hclo4
994	HSO₃F	Fluorosulfonic acid	hso3f
995	CF₃OH	trifluoromethanol	cf3oh
996	CHClCCHCl	1,3-dichloroallene	chclcchcl
997	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
998	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
999	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1000	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1001	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1002	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1003	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1004	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1005	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1006	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
1007	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1008	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1009	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1010	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1011	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1012	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1013	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1014	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1015	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1016	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1017	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1018	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1019	C₄H₉F	1-fluorobutane	butaf1
1020	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1021	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1022	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1023	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1024	XeF₄	Xenon tetrafluoride	xef4
1025	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1026	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1027	C₆H₄	Benzyne	benzyne
1028	C₆H₅	phenyl	phenyl
1029	C₆H₅^-	phenyl anion	phenyl-
1030	C₆H₆	2,4-Hexadiyne	hexadiyne
1031	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1032	C₆H₆	Benzene	benzene
1033	C₆H₆	Trimethylenecycopropane	tmcp
1034	C₆H₆⁺	Benzene cation	c6h6+
1035	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1036	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1037	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1038	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1039	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1040	C₆H₈	3-Methylenecyclopentene	c930267
1041	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1042	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1043	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1044	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1045	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1046	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1047	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1048	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1049	C₆H₁₀	1-Hexyne	hexyne1
1050	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1051	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1052	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1053	C₆H₁₀	2-Hexyne	c764352
1054	C₆H₁₀	cyclohexene	cyclohexene
1055	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1056	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1057	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1058	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1059	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1060	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1061	C₆H₁₂	(E)-2-Hexene	e2hexene
1062	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1063	C₆H₁₂	(E)-hex-3-ene	e3hexene
1064	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1065	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1066	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1067	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1068	C₆H₁₂	3-methylenepentane	c760214
1069	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1070	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1071	C₆H₁₂	Cyclohexane	cyclohexane
1072	C₆H₁₂	Cyclopentane, methyl-	c96377
1073	C₆H₁₂	Ethylcyclobutane	c4806615
1074	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1075	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1076	C₆H₁₄	Hexane	hexane
1077	C₆H₁₄	Pentane, 2-methyl-	penta2
1078	C₆H₁₄	Pentane, 3-methyl-	penta3
1079	C₄N₂	2-Butynedinitrile	c4n2
1080	C₂H₂N₄	sym-tetrazine	ttz
1081	C₃H₃N₃	1,3,5-Triazine	triazine135
1082	CH₃N₅	5-Aminotetrazole	c4418615
1083	C₄H₄N₂	1,3-Diazine	diazine13
1084	C₄H₄N₂	Pyrazine	pyrazine
1085	C₄H₄N₂	Pyridazine	pyridazine
1086	C₄H₄N₂	Succinonitrile	c110612
1087	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1088	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1089	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1090	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1091	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1092	C₅H₅N	Pyridine	pyridine
1093	B₃N₃H₆	borazine	borazine
1094	C₆H₆	Fulvene	fulvene
1095	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1096	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1097	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1098	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1099	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1100	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1101	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1102	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1103	C₅H₉N	Pentanenitrile	c110598
1104	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1105	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1106	C₅H₁₁N	Cyclopentanamine	cypentam
1107	C₅H₁₁N	Piperidine	piper
1108	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1109	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1110	Li₂CO₃	Lithium Carbonate	li2co3
1111	Na₂CO₃	Sodium Carbonate	na2co3
1112	C₂O₄^--	oxalate anion	c2o4
1113	C₂H₃NO₃	Oxamic acid	oxamic
1114	C₄H₄O₂	2(5H)-Furanone	furanone
1115	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1116	C₂H₄N₂O₂	Oxalamide	oxalamide
1117	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1118	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1119	C₂H₄O₄	Formic acid dimer	fadimer
1120	C₄H₅NO	3-Methylisoxazole	isox3m
1121	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1122	C₄H₅NS	4-Methylthiazole	c693958
1123	C₅H₆O	2-methylfuran	furan2m
1124	C₅H₆O	3-Methylfuran	furan3m
1125	C₅H₆S	Thiophene, 2-methyl-	c554143
1126	C₅H₆S	Thiophene, 3-methyl-	c616444
1127	C₄H₆O₂	2,3-Butanedione	c431038
1128	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1129	C₄H₆O₂	Crotonic Acid	crot
1130	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1131	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1132	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1133	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1134	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1135	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1136	C₄H₆OS	Vinyl sulfoxide	c1115157
1137	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1138	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1139	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1140	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1141	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1142	C₄H₇NO	2-Pyrrolidinone	c616455
1143	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1144	C₄H₇NO	Methacrylamide	c79390
1145	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1146	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1147	C₃H₇ONO	Propyl nitrite	prono
1148	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1149	CH₃CH(NH₂)COOH	Alanine	alanine
1150	CH₃NHCH₂COOH	Sarcosine	sarcosine
1151	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1152	NH₂COOC₂H₅	Urethane	urethane
1153	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1154	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1155	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1156	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1157	C₄H₈O₂	1,3-Dioxane	dioxan13
1158	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1159	C₄H₈O₂	1,4-Dioxane	dioxan14
1160	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1161	C₄H₈OS	s-Ethyl thioacetate	c625605
1162	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1163	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1164	C₄H₉NO	Butanamide	c541355
1165	C₄H₉NO	Propanamide, 2-methyl-	c563837
1166	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1167	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1168	C₅H₁₀O	2-Pentanone	mpk
1169	C₅H₁₀O	Cyclopentanol	c96413
1170	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1171	C₅H₁₀O	Pentanal	pal
1172	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1173	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1174	C₅H₁₀S	Cyclopentanethiol	c1679078
1175	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1176	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1177	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1178	C₄H₁₀O₂	1,3-Butanediol	budiol13
1179	C₄H₁₀O₂	1,4-Butanediol	budiol14
1180	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1181	C₄H₁₀OS	Diethyl sulfoxide	c70291
1182	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1183	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1184	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1185	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1186	C₅H₁₂O	1-Pentanol	pentanol1
1187	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1188	C₅H₁₂O	2-Pentanol	peol2
1189	C₅H₁₂O	3-Pentanol	pentan3ol
1190	C₅H₁₂O	Butane, 1-methoxy-	meobu
1191	C₅H₁₂O	Propane, 1-ethoxy-	proet
1192	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1193	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1194	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1195	C₅H₁₂S	1-Pentanethiol	c110667
1196	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1197	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1198	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1199	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1200	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1201	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1202	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1203	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1204	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1205	B₂F₄	Diboron tetrafluoride	b2f4
1206	C₂F₄	Tetrafluoroethylene	c2f4
1207	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1208	C₂FCl₃	fluorotrichloroethene	c2fcl3
1209	C₂Cl₄	Tetrachloroethylene	c2cl4
1210	PF₅	Phosphorus pentafluoride	pf5
1211	AsF₅	Arsenic pentafluoride	asf5
1212	PCl₅	Phosphorus pentachloride	pcl5
1213	SF₅	Sulfur pentafluoride	sf5
1214	SbCl₅	Antimony pentachloride	sbcl5
1215	BrF₅	bromine pentafluoride	brf5
1216	ClF₅	chlorinepentafluoride	clf5
1217	IF₅	pentafluoroiodine	if5
1218	CF₃CHO	trifluoroacetaldehyde	cf3cho
1219	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1220	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1221	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1222	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1223	CF₃COOH	trifluoroacetic acid	cf3cooh
1224	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1225	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1226	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1227	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1228	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1229	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1230	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1231	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1232	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1233	C₆H₅CH₂	benzyl radical	benzyl
1234	C₆H₅CH₃	toluene	toluene
1235	C₇H₈	cycloheptatriene	cht
1236	C₇H₈	Norbornadiene	norbor
1237	C₇H₈	Quadricyclane	qucy
1238	C₇H₁₂	Norbornane	nor
1239	C₇H₁₄	cycloheptane	c7h14
1240	C₇H₁₆	2-methylhexane	2mhex
1241	C₇H₁₆	3-methylhexane	hex3m
1242	C₇H₁₆	heptane	heptane
1243	C₆H₇N	2-Methylpyridine	mp
1244	C₆H₅NH₂	aniline	aniline
1245	C₆H₁₃N	2-Methylpiperidine	pip2m
1246	C₆H₁₃N	cyclohexanamine	cham
1247	C₆H₁₅N	triethylamine	tea
1248	N₂O₅	Dinitrogen pentoxide	n2o5
1249	C₄H₂O₃	Maleic Anhydride	malan
1250	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1251	C₅H₄O₂	furfural	furfural
1252	C₆H₅O	phenoxy radical	phenoxy
1253	C₅H₅NO	2(1H)-Pyridinone	c72762006
1254	C₅H₅NO	2(3H)-Pyridinone	c9000048
1255	C₅H₅NO	2(5H)-Pyridinone	c9000037
1256	C₅H₅NO	2-Pyridinol	c109104
1257	C₅H₅NO	3(2H)-Pyridinone	c9000004
1258	C₅H₅NO	3(4H)-Pyridinone	c9000026
1259	C₅H₅NO	3(6H)-Pyridinone	c9000015
1260	C₅H₅NO	3-Pyridinol	c109002
1261	C₅H₅NO	4(1H)-Pryidinone	c9000060
1262	C₅H₅NO	4(3H)-Pryidinone	c9000059
1263	C₅H₅NO	4-Pyridinol	c626642
1264	C₆H₅OH	phenol	phenol
1265	C₆H₆O	2,4-Cyclohexadienone	c24599573
1266	C₆H₅SH	Benzenethiol	phsh
1267	HO₂CCHNH₂CH₂OH	Serine	serine
1268	C₄H₈O₂S	Sulfolane	sulfolane
1269	CH(C₂H₃)₃	trivinyl methane	tvm
1270	C₆H₁₀O	cyclohexanone	chexo
1271	C₆H₁₂O	hexanal	c6h12o
1272	C₃H₇OC₃H₇	di-n-propyl ether	propr
1273	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1274	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1275	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1276	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1277	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1278	C₆H₅F	Fluorobenzene	bzf
1279	C₆H₅Cl	chlorobenzene	bzcl
1280	C₆H₅Br	bromobenzene	bzbr
1281	C₈H₆	Calicene	calicene
1282	C₆H₅CCH	phenylacetylene	phac
1283	C₈H₆	benzocyclobutadiene	bcbd
1284	C₈H₆	Pentalene	pentalene
1285	C₆H₅CHCH₂	Styrene	styrene
1286	C₈H₈	cubane	cubane
1287	C₈H₈	cyclooctatetraene	cot
1288	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1289	CH₃C₆H₄CH₃	meta-xylene	mxylene
1290	CH₃C₆H₄CH₃	paraxylene	pxylene
1291	C₈H₁₆	cyclooctane	cyclooct
1292	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1293	C₈H₁₈	Octane	c8h18
1294	C₆H₅CN	phenyl cyanide	phcn
1295	C₆H₁₂N₂	Triethylenediamine	ted
1296	C₄O₄^--	squarate dianion	c4o4--
1297	S₈	Octasulfur	s8
1298	C₆H₄O₂	parabenzoquinone	pbq
1299	C₄H₄N₂O₂	Uracil	uracil
1300	C₆H₅OCH₃	Anisole	anisole
1301	C₆H₁₂O₂	Methyl pivalate	c598981
1302	C₆H₁₂O₂	Hexanoic acid	hexa
1303	C₄F₄	tetrafluorcyclobutadiene	c4f4
1304	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1305	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1306	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1307	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1308	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1309	C₂F₆	hexafluoroethane	c2f6
1310	IF₇	Iodine heptafluoride	if7
1311	C₆H₄F₂	metadifluorobenzene	mdfb
1312	C₆H₄F₂	orthodifluorobenzene	odfb
1313	C₆H₄F₂	1,4-difluorobenzene	pdfb
1314	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1315	C₉H₈	Indene	indene
1316	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1317	C₉H₁₂	n-propyl benzene	prbz
1318	C₅H₄N₄	purine	purine
1319	C₈H₇N	Indole	indole
1320	C₃H₃N₃O₃	cyanuric acid	cyanuric
1321	C₆H₅NO₂	Nitrobenzene	c6h5no2
1322	C₆H₅COOH	benzoic acid	benzo
1323	CH₃COC₆H₅	acetophenone	acph
1324	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1325	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1326	C₁₀H₁₆	adamantane	adamantane
1327	C₆N₄	Tetracyanoethylene	tcne
1328	C₆N₄^-	tetracyanoethylene anion	tcne-
1329	C₁₀H₂₂	Decane	decane
1330	C₄F₆	perfluorobutadiene	c4f6
1331	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1332	C₃F₈	perfluoropropane	c3f8
1333	Fe(CO)₅	Iron pentacarbonyl	ipc
1334	Fe(C₅H₅)₂	ferrocene	fecp2
1335	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1336	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1337	C₁₂H₈	Acenaphthylene	acenaph
1338	C₁₂H₁₀	biphenyl	biphenyl
1339	C₁₂H₁₀	Heptalene	heptalene
1340	C₆H₁₂O₆	Inositol	inositol
1341	C₆F₆	hexafluorobenzene	c6f6
1342	C₁₃H₁₀	Fluorene	fluorene
1343	C₁₄H₁₀	Anthracene	anth
1344	C₁₄H₁₀	Phenanthrene	phenanthrene
1345	C₁₄H₁₄	Bibenzyl	bibenzyl
1346	C₁₂H₁₀N₂	azobenzene	azobenzene
1347	C₆H₅COC₆H₅	benzophenone	benzophenone
1348	C₁₆H₁₀	Pyrene	pyrene
1349	C₁₈H₁₂	Tetracene	tetracene
1350	C₁₉H₁₆	Triphenylmethane	tpm
1351	C₂₄H₁₂	Coronene	coronene
1352	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