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

List of which calculations are completed at QCISD(T)=FULL /cc-pVDZ

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	¹Σ	C_∞v
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	TiH	Titanium monohydride	⁴Φ	C_∞v
17	ZnH⁺	Zinc, protonated
18	BeH₂⁺	Beryllium dihydride cation
19	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
20	Al	Aluminum atom	²P	K_h
21	Al^-	Aluminum atom anion	³P	K_h
22	Al^-	Aluminum atom anion	¹D	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₃⁺	boron trihydride cation	²B₂	C_2v
36	BH₃⁺	boron trihydride cation		C_2v
37	AlH₃	aluminum trihydride	¹A₁^'	D_3h
38	AlH₃^-	aluminum trihydride anion		C_3v
39	ScH₃	Scandium trihydride	¹A₁^'	D_3h
40	ScH₃	Scandium trihydride	¹A₁	C_3v
41	BH₄	borohydride	²B₂	C_2v
42	BH₄^-	borohydride anion	¹A₁	T_d
43	C	Carbon atom	³P₀	K_h
44	C^-	Carbon atom anion	⁴S	K_h
45	C^-	Carbon atom anion	²D	K_h
46	Si^-	Silicon atom anion	⁴S	K_h
47	Ge	Germanium atom	³P	K_h
48	Ge^-	Germanium anion	⁴S	K_h
49	Ge⁺	Germanium cation	²P	K_h
50	CH	Methylidyne	²Π_1/2	C_∞v
51	SiH	Silylidyne	²Π	C_∞v
52	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
53	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
54	CH₂	Methylene	³B₁	C_2v
55	CH₂	Methylene	³Σ_G	D_∞h
56	CH₂	Methylene	¹A₁	C_2v
57	CH₂^-	methylene anion	²B₁	C_2v
58	CH₂⁺	methylene cation	²A₁	C_2v
59	CH₂⁺	methylene cation	²Π	D_∞h
60	GeH₂	germylene	¹A₁	C_2v
61	CH₃	Methyl radical	²A₁	D_3h
62	CH₃^-	methyl anion	¹A₁	C_3v
63	CH₃⁺	methyl cation	¹A₁^'	D_3h
64	SiH₃	Silyl radical	²A₁	C_3v
65	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
66	GeH₃	Germyl radical	²A₁	C_3v
67	GeH₃⁺	germyl cation	¹A₁^'	D_3h
68	CH₄	Methane	¹A₁	T_d
69	CH₄^-	Methane anion	²A₁	T_d
70	SiH₂D₂	silane-d2
71	SiH₄	Silane	¹A₁	T_d
72	GeH₄	Germane	¹A₁	T_d
73	SiH₅⁺	Silane, protonated
74	N	Nitrogen atom	⁴S	K_h
75	P	Phosphorus atom	⁴S	K_h
76	V	Vanadium atom	⁴F	K_h
77	V⁺	Vanadium atom cation	⁵D	K_h
78	As	Arsenic atomic	⁴S	K_h
79	As^-	Arsenic anion	³P	K_h
80	As⁺	Arsenic cation	³P	K_h
81	PH	phosphorus monohydride	³Σ^-	C_∞v
82	NH₂	Amino radical	²B₁	C_2v
83	NH₂⁺	Amino cation	³B₁	C_2v
84	NH₂⁺	Amino cation	¹A₁	C_2v
85	NH₃	Ammonia	¹A₁	C_3v
86	NH₃^-	Ammonia anion	²A₁	C_3v
87	NH₃⁺	ammonia cation	²A₂^"	D_3h
88	PH₃	Phosphine	¹A₁	C_3v
89	PH₃⁺	Phosphine cation	²A₁	C_3v
90	AsH₃	Arsine	¹A₁	C_3v
91	AsH₃⁺	Arsine cation	²A₁	C_3v
92	AsH₄⁺	Arsonium
93	NH₄	Ammonium radical
94	NH₄⁺	ammonium cation	¹A₁	T_d
95	PH₄	Phosphoranyl radical
96	PH₄⁺	phosphonium cation
97	O	Oxygen atom	³S	K_h
98	S	Sulfur atom	³P	K_h
99	S	Sulfur atom
100	S^-	Sulfur atom anion	²P	K_h
101	S⁺	Sulfur atom cation	⁴S	K_h
102	Se	Selenium atom	³P	K_h
103	Se^-	Selenium atom anion	²P	K_h
104	Se⁺	Selenium atom cation	⁴S	K_h
105	OH	Hydroxyl radical	²Π	C_∞v
106	OH^-	hydroxide anion	¹Σ	C_∞v
107	OH⁺	hydoxyl cation	³Σ	C_∞v
108	HS	Mercapto radical	²Π	C_∞v
109	HS^-	mercapto anion	¹Σ	C_∞v
110	HS⁺	sulfur monohydride cation	³Σ	C_∞v
111	CrH	Chromium hydride	⁶Σ	C_∞v
112	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
113	HSe	Selenium monohydride	²Π	C_∞v
114	HSe^-	selenium monohydride anion	¹Σ	C_∞v
115	H₂O	Water	¹A₁	C_2v
116	H₂O^-	water anion	²A₁	C_2v
117	H₂O^-	water anion	²A^'	C_s
118	H₂O⁺	water cation	²B₁	C_2v
119	HDO	Water-d1	¹A₁	C_2v
120	H₂S	Hydrogen sulfide	¹A₁	C_2v
121	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
122	H₂Se	Hydrogen selenide	¹A₁	C_2v
123	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
124	H₃O⁺	hydronium cation	¹A₁	C_3v
125	H₃S⁺	Sulfonium cation	¹A₁	C_3v
126	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
127	F	Fluorine atom	²P	K_h
128	F^-	Fluorine atom anion	¹S	K_h
129	F⁺	Fluorine atom cation	³S	K_h
130	F⁺	Fluorine atom cation	¹D	K_h
131	Cl	Chlorine atom	²P	K_h
132	Cl^-	Chlorine atom anion	¹S	K_h
133	Cl⁺	Chlorine atom cation	³P	K_h
134	Cl⁺	Chlorine atom cation	¹D	K_h
135	Br	Bromine atom	²P	K_h
136	Br^-	Bromine atom anion	¹S	K_h
137	Br⁺	Bromine atom cation	³P	K_h
138	HF	Hydrogen fluoride	¹Σ	C_∞v
139	HF^-	hydrogen fluoride anion	²Σ	C_∞v
140	HF⁺	hydrogen fluoride cation	²Π	C_∞v
141	HCl	Hydrogen chloride	¹Σ	C_∞v
142	HCl^-	hydrogen chloride anion	²Σ	C_∞v
143	HCl⁺	hydrogen chloride cation	²Π	C_∞v
144	HBr	hydrogen bromide	¹Σ	C_∞v
145	HBr^-	hydrogen bromide anion	²Σ	C_∞v
146	HBr⁺	hydrogen bromide cation	²Π	C_∞v
147	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
148	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
149	Ne	Neon atom	¹S	K_h
150	Ne	Neon atom
151	Kr	Krypton atom	¹S	K_h
152	Kr⁺	Krypton cation	²P	K_h
153	HeLi⁺	Helium Lithium cation
154	NeH	neon hydrogen	²Σ	C_∞v
155	ArH⁺	Argon hydride cation	¹Σ	C_∞v
156	KrH⁺	Protonated Krypton	¹Σ	C_∞v
157	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
158	NaLi	lithium sodium	¹Σ	C_∞v
159	Na₂	Sodium diatomic	¹Σ_g	D_∞h
160	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
161	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
162	BeMg	Beryllium Magnesium	¹Σ	C_∞v
163	LiB	Lithium boride	³Π	C_∞v
164	LiAl	Lithium Aluminum
165	NaAl	Sodium aluminum	¹Σ	C_∞v
166	BeB	Beryllium monoboride	²Π	C_∞v
167	B₂	Boron diatomic	¹Σ_g	D_∞h
168	B₂⁺	Boron diatomic cation	²Π	D_∞h
169	BAl	Boron Aluminum	³Σ	C_∞v
170	BGa	Boron Gallium	³Σ	C_∞v
171	AlGa	Aluminum Gallium	³Σ	C_∞v
172	AlGa	Aluminum Gallium	¹Σ	C_∞v
173	Ga₂	Gallium diatomic	³P_iu
174	HBBH	Diborane(2)	³Σ_G	D_∞h
175	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
176	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
177	B₂H₆	Diborane	¹A_g	D_2h
178	B₂H₆⁺	Diborane cation
179	Ga₂H₆	digallane	¹A_G	D_2h
180	BeC	Beryllium Carbide	³Σ^-	C_∞v
181	BeC	Beryllium Carbide
182	CaC	Calcium monocarbide
183	AlC	Aluminum carbide	⁴Σ	C_∞v
184	BSi	Boron silicide	⁴Σ	C_∞v
185	BSi	Boron silicide	²Σ	C_∞v
186	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
187	C₂	Carbon diatomic	³Σ_g^-
188	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
189	GeC	Germanium monocarbide	¹Σ	C_∞v
190	SiGe	Silicon Germanium
191	C₂H	Ethynyl radical	²Σ	C_∞v
192	C₂H^-	Ethynyl anion	¹Σ	C_∞v
193	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
194	C₂H₂⁺	acetylene cation
195	H₂CC^-	vinylidene anion
196	HCCH^-	acetylene anion
197	HCCH^-	acetylene anion
198	Si₂H₂	disilyne
199	Si₂H₂	disilyne
200	Si₂H₂	disilyne
201	Si₂H₂	disilyne
202	CH₃Li	methyl lithium	¹A₁	C_3v
203	CH₂BH	methyleneborane	¹A₁	C_2v
204	C₂H₃	vinyl	²A^'	C_s
205	C₂H₃^-	vinyl anion	¹A^'	C_s
206	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
207	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
208	C₂H₄^-	Ethylene anion	²A_g	C_2h
209	C₂H₄⁺	Ethylene cation	²B₃	D₂
210	Si₂H₄	Disilene
211	Si₂H₄	Disilene
212	Si₂H₄	Disilene
213	CH₃BH₂	methylborane	¹A^'	C_s
214	C₂H₅	Ethyl radical	²A^'	C_s
215	C₂H₆	Ethane	¹A_1g	D_3d
216	CH₃SiH₃	methyl silane	¹A₁	C₃
217	Si₂H₆	disilane	¹E_u	D_3d
218	LiN	Lithium Nitride	³Σ	C_∞v
219	LiP	Lithium monophosphide
220	LiP	Lithium monophosphide
221	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
222	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
223	MgN	Magnesium Nitride
224	MgN	Magnesium Nitride
225	BP	Boron monophosphide	³Π	C_∞v
226	BP	Boron monophosphide	¹Σ	C_∞v
227	AlP	Aluminum monophosphide	³Σ	C_∞v
228	AlP	Aluminum monophosphide	³Π	C_∞v
229	AlP	Aluminum monophosphide	¹Σ	C_∞v
230	GaP	Gallium monophosphide	³Σ	C_∞v
231	GaP	Gallium monophosphide	¹Σ	C_∞v
232	GaAs	Gallium arsenide	³Π
233	GaAs	Gallium arsenide	¹Σ
234	BN	boron nitride	³Π	C_∞v
235	BN	boron nitride	¹Σ	C_∞v
236	CN	Cyano radical	²Σ	C_∞v
237	CN^-	cyanide anion	¹Σ	C_∞v
238	SiP	Silicon monophosphide	²Π	C_∞v
239	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
240	N₂	Nitrogen diatomic
241	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
242	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
243	PN	Phosphorus mononitride	¹Σ	C_∞v
244	HCN	Hydrogen cyanide	¹Σ	C_∞v
245	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
246	HNC⁺	hydrogen isocyanide cation
247	HCP⁺	Phosphaethyne cation
248	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
249	LiNH₂	lithium amide
250	HBNH	Boranimine	¹Σ	C_∞v
251	H₂NN	Isodiazene
252	N₂H₂	(E)-diazene	¹A_g	C_2h
253	N₂H₂	(Z)-Diazene	¹A₁	C_2v
254	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
255	CH₂NH	Methanimine	¹A^'	C_s
256	CH₂NH⁺	Methanimine cation
257	CHNH₂	aminomethylene
258	CHNH₂⁺	Aminocarbene cation
259	BH₂NH₂	Boranamine
260	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
261	N₂H₄	Hydrazine	¹A	C₂
262	N₂H₄⁺	hydrazine cation	²A_G	C_2h
263	CH₃NH₂	methyl amine	¹A^'	C_s
264	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
265	SiH₃NH₂	Silane, amino
266	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
267	BH₃PH₃	borane phosphine
268	BH₃NH₃	borane ammonia	¹A₁	C_3v
269	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
270	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
271	N₂H₇⁺	ammonia ammonium dimer
272	LiO	lithium oxide	²Σ	C_∞v
273	LiS	Lithium monosulfide	²Π	C_∞v
274	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
275	NaO	sodium monoxide	²Σ	C_∞v
276	NaS	Sodium sulfide	²Π	C_∞v
277	LiSe	Lithium monoselenide
278	CaO	Calcium monoxide	¹Σ	C_∞v
279	CaS	Calcium sulfide	¹Σ	C_∞v
280	BO	boron monoxide	²Σ	C_∞v
281	ScO	Scandium monoxide	²Σ	C_∞v
282	GaO	Gallium monoxide	²Σ	C_∞v
283	GaS	Gallium monosulfide
284	CO	Carbon monoxide	¹Σ	C_∞v
285	CO^-	carbon monoxide anion	²Π	C_∞v
286	CO⁺	carbon monoxide cation	²Σ	C_∞v
287	SiO	Silicon monoxide	¹Σ	C_∞v
288	SiS	silicon monosulfide	¹Σ	C_∞v
289	TiO	Titanium monoxide	³Δ	C_∞v
290	CSe	Carbon monoselenide	¹Σ	C_∞v
291	GeO	Germanium monoxide	¹Σ	C_∞v
292	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
293	GeS	Germanium monosulfide	¹Σ	C_∞v
294	SiSe	Silicon Monoselenide
295	SiSe⁺	Silicon Monoselenide cation
296	GeSe	Germanium monoselenide
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^--	dioxygen dianion
311	SO	Sulfur monoxide	³Σ	C_∞v
312	SO	Sulfur monoxide	¹Σ	C_∞v
313	SO⁺	sulfur monoxide cation	²Π	C_∞v
314	S₂	Sulfur diatomic	³Σ_g	D_∞h
315	SeO	Selenium monoxide	³Σ	C_∞v
316	Se₂	Selenium diatomic	³Σ_g	D_∞h
317	LiOH	lithium hydroxide	¹Σ	C_∞v
318	BeOH	beryllium monohydroxide	²A^'	C_s
319	BeOH	beryllium monohydroxide	²Σ	C_∞v
320	HBO	Boron hydride oxide	¹Σ	C_∞v
321	HBS	hydrogen boron sulfide	¹Σ	C_∞v
322	COH	Hydroxymethylidyne
323	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
324	HCO	Formyl radical	²A^'	C_s
325	HCO^-	formyl anion	¹A^'	C_s
326	HCO⁺	Formyl cation	¹Σ	C_∞v
327	HNO	Nitrosyl hydride	¹A^'	C_s
328	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
329	NOH	Hydroxyimidogen	³A^"	C_s
330	NOH⁺	O-protonated nitric oxide	²A^'	C_s
331	HO₂	Hydroperoxy radical	²A^"	C_s
332	HO₂⁺	Hydroperoxy cation	³A^"	C_s
333	HSO⁺	Sulfur Monoxide, S-protonated
334	SOH	Sulfur Hydroxide
335	SOH⁺	Sulfur Monoxide, protonated
336	H₂CO^-	formaldehyde anion	²A^'	C_s
337	H₂CO^-	formaldehyde anion
338	H₂CO⁺	formaldehyde cation	²B₂	C_2v
339	H₂CS	Thioformaldehyde	¹A₁	C_2v
340	H₂CS^-	thioformaldehyde anion
341	H₂CS^-	thioformaldehyde anion
342	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
343	H₂CSe	Selenoformaldehyde
344	H₂NO	nitroxide	²B₁	C_2v
345	H₂NO	nitroxide	²A^'	C_s
346	H₂O₂	Hydrogen peroxide	¹A	C₂
347	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
348	H₂OO	water oxide
349	HOSH	hydrogen thioperoxide
350	H₂S₂	Disulfane	¹A	C₂
351	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
352	H₂Se₂	hydrogen diselenide
353	CH₂OH	Hydroxymethyl radical	²A	C₁
354	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
355	CH₃O^-	methoxy anion	¹A₁	C_3v
356	CH₃O⁺	Methoxy cation	³A₁	C_3v
357	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
358	NH₂OH	hydroxylamine	¹A^'	C_s
359	NH₂OH⁺	Hydroxylamine cation
360	NH₂SH	Thiohydroxylamine
361	NH₂SH	Thiohydroxylamine
362	NH₃S	sulfidoazane
363	CH₃OH	Methyl alcohol	¹A^'	C_s
364	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
365	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
366	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
367	CH₃SH	Methanethiol	¹A^'	C_s
368	CH₃SH⁺	Methanethiol cation	²A^"	C_s
369	SiH₃OH	silanol
370	NH₂OH₂⁺	protonated hydroxylamine
371	NH₃OH⁺	N-protonated hydroxylamine
372	H₂OH₂O	water dimer	¹A^'	C_s
373	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
374	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
375	LiF	lithium fluoride	¹Σ	C_∞v
376	LiCl	lithium chloride	¹Σ	C_∞v
377	NaF	sodium fluoride	¹Σ	C_∞v
378	NaF⁺	sodium fluoride cation	²Σ	C_∞v
379	NaCl	Sodium Chloride	¹Σ	C_∞v
380	NaCl⁺	sodium chloride cation	²Π	C_∞v
381	LiBr	Lithium Bromide	¹Σ	C_∞v
382	LiF⁺	lithium fluoride cation	²Π	C_∞v
383	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
384	TiCl	Titanium Monochloride	⁴Σ	C_∞v
385	ZnF	Zinc monofluoride	²Σ	C_∞v
386	BF	Boron monofluoride	¹Σ	C_∞v
387	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
388	ScF	Scandium monofluoride	¹Σ	C_∞v
389	GaF	Gallium monofluoride	¹Σ	C_∞v
390	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
391	AlBr	Aluminum monobromide
392	GaCl	Gallium monochloride	¹Σ_G	C_∞v
393	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
394	GaBr	Gallium monobromide
395	CF	Fluoromethylidyne	²Π	C_∞v
396	SiF	silicon monofluoride	²Π	C_∞v
397	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
398	SiCl	Clorosilylidyne	²Π	C_∞v
399	CBr	Carbon monobromide	²Π	C_∞v
400	GeF	Germanium monofluoride	²Π	C_∞v
401	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
402	GeCl	Germanium monochloride	²Π	C_∞v
403	GeCl⁺	Germanium monochloride cation
404	SiBr	Silicon monobromide	²Π	C_∞v
405	SiBr⁺	Silicon monobromide cation
406	NCl	nitrogen monochloride	³Σ	C_∞v
407	AsF	Arsenic monofluoride	³Σ	C_∞v
408	AsCl	Arsenic monochloride	³Σ	C_∞v
409	PBr	Phosphorus monobromide
410	FO	Oxygen monofluoride	²Π	C_∞v
411	ClO	Monochlorine monoxide	²Π	C_∞v
412	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
413	SF	Monosulfur monofluoride	²Π	C_∞v
414	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
415	SCl	sulfur monochloride	²Π	C_∞v
416	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
417	BrO	Bromine monoxide	²Π	C_∞v
418	BrO⁺	Bromine monoxide cation
419	SeF	Selenium monofluoride	²Π	C_∞v
420	SBr	Sulfur monobromide radical
421	SBr⁺	Sulfur monobromide cation
422	SeCl	Selenium monochloride	²Π	C_∞v
423	SeBr	Selenium monobromide
424	BrCl	Bromine monochloride	¹Σ	C_∞v
425	F₂	Fluorine diatomic	¹Σ_g	D_∞h
426	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
427	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
428	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
429	ClF⁺	clorine monofluoride cation	²Π	C_∞v
430	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
431	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
432	BrF	Bromine monofluoride	¹Σ	C_∞v
433	Br₂	Bromine diatomic	¹Σ_g	D_∞h
434	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
435	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
436	HCF	Fluoromethylene	¹A^'	C_s
437	HCF	Fluoromethylene	³A^"	C_s
438	HSiF	fluorosilylene
439	HSiCl	Chlorosilylene
440	HSiBr	monobromosilylene
441	HOF	Hypofluorous acid	¹A^'	C_s
442	HOCl	hypochlorous acid	¹A^'	C_s
443	HOCl⁺	hypochlorous acid cation
444	F₂H⁺	Fluorine, protonated	¹A^'	C_s
445	ClFH⁺	Chlorine fluoride, F-protonated
446	FClH⁺	Chlorine fluoride, Cl-protonated
447	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
448	CH₂Br	bromomethyl radical
449	CH₂F	fluoromethyl radical	²A	C_s
450	CH₂F⁺	fluoromethyl cation
451	CH₂Cl⁺	chloromethyl cation
452	CH₂Cl	chloromethyl radical	²A^'	C_s
453	CH₂Cl	chloromethyl radical	²B₁	C_2v
454	NH₂Cl	chloramine	¹A^'	C_s
455	CH₃F⁺	methyl fluoride cation
456	CH₃F	Methyl fluoride	¹A₁	C_3v
457	CH₃Cl	Methyl chloride	¹A₁	C_3v
458	SiH₃F	monofluorosilane	¹A₁	C_3v
459	SiH₃Cl	chlorosilane	¹A₁	C₁
460	CH₃Br	methyl bromide	¹A₁	C_3v
461	GeH₃F	monofluorogermane
462	GeH₃Cl	monochlorogermane
463	SiH₃Br	bromosilane	¹A₁	C_3v
464	NH₃Cl⁺	protonated monochloroammonia
465	CH₃ClH⁺	methyl chloride, protonated
466	NH₄Cl	Ammonium chloride
467	LiNe⁺	Lithium Neon cation
468	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
469	Ar₂	Argon diatomic	¹S_g	D_∞h
470	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
471	Li₃	Lithium trimer	²B₂	C_2v
472	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
473	C₃	carbon trimer	¹Σ_g	D_∞h
474	C₃	carbon trimer	¹A₁	C_2v
475	C₃⁺	carbon trimer cation	²B₂	C_2v
476	SiC₂	Silicon dicarbide
477	C₃H₃	cyclopropenyl radical	²A^'	C_s
478	C₃H₄	cyclopropene	¹A₁	C_2v
479	CH₂CCH₂	allene	¹A₁	D_2d
480	CH₃CCH	propyne	¹A^'	C_3v
481	C₃H₅	Allyl radical	²A^"	C_s
482	CH₂CHCH₃	Propene	¹A^'	C_s
483	C₃H₇	n-Propyl radical	²A^"	C₁
484	C₃H₇⁺	cyclopropane, protonated
485	CH₃CHCH₃	Isopropyl radical	²A	C₂
486	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
487	C₃H₈	Propane	¹A₁	C_2v
488	Si₃H₈	trisilane
489	LiCN	lithium cyanide	¹Σ	C*V LiCN
490	LiCN	lithium cyanide	¹A^'	C_s
491	NaCN	Sodium Cyanide	¹Σ	C_∞v
492	NaCN	Sodium Cyanide	¹A	C_s
493	CuCN	Copper cyanide	¹Σ	C_∞v
494	CuCN	Copper cyanide	³Π	C_s
495	ZnCN	Zinc monocyanide	²Σ	C_∞v
496	ZnNC	Zinc isocyanide	²Σ	C_∞v
497	AlCN	Aluminum monocyanide
498	AlNC	Aluminum isocyanide
499	CNN	Diazocarbene
500	N₃	azide radical	²Π_g	D_∞h
501	N₃⁺	azide cation	³Σ_g	D_∞h
502	N₃⁺	azide cation	³Σ	C_∞v
503	HCCN	cyanomethylene	³A^"	C_s
504	HCCN	cyanomethylene	³Σ	C_∞v
505	HCCN	cyanomethylene
506	HN₃	hydrogen azide	¹A^'	C_s
507	HN₃⁺	Hydrazoic acid cation
508	HNCNH	diiminomethane	¹A	C₂
509	NH₂CN	cyanamide	¹A₁	C_2v
510	HNNNH⁺	1,2-Triazadienium
511	NH₂NN⁺	hydrazoic acid, protonated
512	CH₃CN	Acetonitrile	¹A₁	C_3v
513	CH₃CN^-	acetonitrile anion	²E	C_3v
514	CHNCH₂	2H-Azirine
515	CHNHCH	1H-Azirine
516	H₂CCNH	Ethenimine
517	H₂CNCH	methyleneaminomethylene
518	HCCNH₂	Ethynamine
519	HCNCH₂⁺	2H-Azirine cation
520	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
521	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
522	NH₂CNH⁺	cyanamide, cn protonated
523	NH₃CN⁺	cyanamide, amine protonated
524	CH₂CHNH	vinylazine	²A^"	CS cis
525	CH₂CHNH	vinylazine	²A^"	CS trans
526	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
527	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
528	CH₃CH₂NH₂	Ethylamine
529	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
530	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
531	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
532	Li₂O	dilithium oxide	¹Σ_g	D_∞h
533	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
534	Li₂S	dilithium sulfide	¹A₁	C_2v
535	Na₂O	disodium monoxide	¹Σ_g	Linear
536	Na₂S	Sodium sulfide
537	Na₂S	Sodium sulfide
538	LiO₂	Lithium dioxide
539	NaO₂	Sodium superoxide
540	CCO	Dicarbon monoxide	³Σ	C_∞v
541	CCO	Dicarbon monoxide	¹Π	C_∞v
542	NCO	isocyanato radical	²Π	C_∞v
543	N₂O	Nitrous oxide	¹Σ	C_∞v
544	N₂O^-	Nitrous oxide anion	²A^'	C_s
545	OCS	Carbonyl sulfide	¹Σ	C_∞v
546	CS₂	Carbon disulfide	¹Σ_g	D_∞h
547	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
548	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
549	OCSe	Carbonyl selenide	¹Σ	C_∞v
550	SCSe	Carbon sulfide selenide
551	CSe₂	Carbon diselenide	¹A₁	D_∞h
552	NO₂	Nitrogen dioxide	²A₁	C_2v
553	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
554	NSO	sulfinyl amidogen
555	SNO	Nitrogen oxide sulfide
556	O₃	Ozone	¹A₁	C_s
557	SO₂	Sulfur dioxide	¹A₁	C_2v
558	SSO	Disulfur monoxide	¹A^'	C_s
559	S₃	Sulfur trimer	¹A₁	C_2v
560	S₃	Sulfur trimer
561	S₃⁺	Sulfur trimer cation	²B₂	C_2v
562	SeO₂	Selenium dioxide	¹A₁	C_2v
563	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
564	HCCO	ketenyl radical	²Π	C_∞v
565	HCCO	ketenyl radical	²A^"	C_s
566	HCNO	fulminic acid	¹Σ	C_∞v
567	HCNO	fulminic acid	¹A^'	C_s
568	HNCS	Isothiocyanic acid
569	HSCN	thiocyanic acid	¹A^'	C_s
570	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
571	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
572	HOCO	Hydrocarboxyl radical	¹A^'	cis
573	HOCO	Hydrocarboxyl radical	¹A^'	trans
574	O₃H⁺	protonated ozone	¹A^'	C_s
575	O₃H⁺	protonated ozone
576	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
577	C₂H₂O	Oxirene	¹A₁	C_2v
578	CH₂CO	Ketene	¹A₁	C_2v
579	CH₂CS	Thioketene
580	Be(OH)₂	Beryllium hydroxide
581	Be(OH)₂	Beryllium hydroxide
582	NH₂NO	Nitrosamide	¹A	C₁
583	H₂COO	Dioxymethyl radical	²A^'	C_s
584	H₂COO⁺	dioxymethyl cation	²A^'	C_s
585	HCOOH	Formic acid	¹A^'	C_s
586	HCOOH	Formic acid
587	HSSSH	trisulfane	¹A^'	C_s
588	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
589	BH₃CO	Borane carbonyl	¹A₁	C_3v
590	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
591	CH₂COH⁺	ketene, protonated
592	CH₂NOH	formaldoxime	¹A^'	C_s
593	CH₃NO	nitrosomethane	¹A^'	C_s
594	CNOH₃	1,2-oxaziridine	¹A	C₁
595	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
596	CHSNH₂	thioformamide
597	NHCHSH	Methanimidothioic acid
598	C₂H₄O	Ethylene oxide	¹A₁	C_2v
599	C₂H₄O⁺	ethylene oxide cation
600	CH₃CHO	Acetaldehyde	¹A^'	C_s
601	CH₃CHO⁺	acetaldehyde cation
602	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
603	C₂H₄S	Thiirane	¹A₁	C_2v
604	CH₂CHSH	Ethenethiol
605	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
606	NH₂CHOH⁺	Formamide, O-protonated
607	CH₃SSH	Hydrogen methyl disulfide
608	HSCH₂SH	Methanedithiol
609	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
610	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
611	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
612	NH₂CH₂OH	aminomethanol
613	CH₃CH₂SH	ethanethiol	¹A^'	C_s
614	CH₃CH₂SH	ethanethiol	¹A	C₁
615	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
616	CH₃SCH₃⁺	dimethyl sulfide cation
617	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
618	CuF₂	Copper difluoride	²Π_g	D_∞h
619	CNF	iso cyanogen fluoride	¹Σ	C_∞v
620	BrCN	Cyanogen bromide	¹Σ	C_∞v
621	FBO	Boron monofluoride monoxide
622	BeBr₂	Beryllium bromide
623	CaBr₂	Calcium dibromide
624	FCO	Carbonyl fluoride	²A^'	C_s
625	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
626	ClCO	carbonyl monochloride	²A^'	C_s
627	BF₂	Boron difluoride radical	²A₁	C_2v
628	FNO	Nitrosyl fluoride	¹A^'	C_s
629	ClNO	Nitrosyl chloride	¹A^'	C_s
630	FNS	Thionitrosyl fluoride	¹A^'	C_s
631	FSN	Thiazyl fluoride	¹A^'	C_s
632	OPCl	Phosphorus oxychloride
633	CF₂	Difluoromethylene	¹A₁	D_∞h
634	CFCl	chlorofluoromethylene	¹A^'	C_s
635	SiF₂	Silicon difluoride	¹A₁	C_2v
636	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
637	GeCl₂	Germanium dichloride	¹A₁	C_2v
638	CBr₂	dibromomethylene	¹A₁	C_2v
639	CBr₂	dibromomethylene	³B₁	C_2v
640	FOO⁺	Fluorine dioxide cation
641	OClO	Chlorine dioxide	²B₁	D_∞h
642	OClO^-	Chlorine dioxide anion	¹A^'	C_s
643	ClSO	Sulfur chloride oxide	²A^"	C_s
644	BrOO	Bromine dioxide
645	OBrO	Bromine dioxide radical	²B₁	C_2v
646	PF₂	Phosphorus difluoride
647	PF₂⁺	Phosphorus difluoride cation
648	FClO	chlorosyl fluoride	¹A^'	C_s
649	ClOF	Chlorine hypofluorite	¹A^'	C_s
650	SF₂	sulfur difluoride	¹A₁	C_2v
651	SeF₂	Selenium difluoride
652	SeCl₂	Selenium Dichloride
653	SBr₂	Sulfur dibromide
654	SeBr₂	Selenium dibromide
655	Br₃^-	tribromide anion
656	SFCl	Sulfur chloride fluoride
657	HCCF	Fluoroacetylene	¹Σ	C_∞v
658	HCCCl	Chloroacetylene	¹Σ	C_∞v
659	HCCBr	bromoacetylene	¹Σ	C_∞v
660	HFCO⁺	formyl fluoride cation	²A^'	C_s
661	CHCl₂	dichloromethyl radical	²B₁	C_2v
662	CHCl₂	dichloromethyl radical	²A^'	C_s
663	CHF₂	difluoromethyl radical	²A	C_s
664	CHF₂⁺	difluoromethyl cation
665	CHFCl	Chlorofluoromethyl radical
666	CHFCl⁺	Chlorofluoromethyl cation
667	CHCl₂⁺	dichloromethyl cation
668	CHBr₂	dibromomethyl radical
669	NHF₂	difluoramine
670	NHCl₂	dichloroamine
671	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
672	SiH₂F₂	difluorosilane
673	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
674	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
675	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
676	CH₂Br₂	dibromomethane	¹A₁	C_2v
677	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
678	CH₃MgBr	Methyl Magnesium Bromide
679	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
680	CH₂FOH	fluoromethanol
681	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
682	CHClCH₃	1-chloroethyl radical	²A	C₁
683	C₂H₅Br	Ethyl bromide	¹A^'	C_s
684	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
685	C₄	Carbon tetramer	³Σ_g	D_∞h
686	C₄	Carbon tetramer
687	C₄H₂	Diacetylene	¹Σ_g	D_∞h
688	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
689	C₄H₄	Tetrahedrane
690	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
691	C₄H₈	methylcyclopropane	¹A^'	C_s
692	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
693	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
694	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
695	Li₃N	trilithium nitride	¹A^'	D_3h
696	C₂N₂	Cyanogen	¹Σ_g	D_∞h
697	As₄	Arsenic tetramer	¹A₁	T_d
698	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
699	H₂CNCN	cyanamide, methylene
700	HNCCNH	Ethenediimine
701	CH₃N₃	methyl azide	¹A^'	C_s
702	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
703	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
704	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
705	C₂H₅CN	ethyl cyanide	¹A^'	C_s
706	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
707	H₂NCHCHNH₂	diaminoethylene
708	CH₇N₃	triaminomethane
709	C₄H₈	cyclobutane	¹A₁	D_2d
710	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
711	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
712	N(SiH₃)₃	trisilylamine
713	(CH₃)₃NH⁺	protonated trimethyl amine
714	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
715	C₃O	Tricarbon monoxide	¹Σ	C_∞v
716	ONNO	NO dimer	¹A_g	trans C2H
717	ONNO	NO dimer	¹A₁	cis C2V
718	S₂N₂	Disulfur dinitride	¹A_G	D_2h
719	CS₃^--	Carbonotrithioate
720	NO₃^-	nitrate anion	¹A₁^'	D_3h
721	SO₃	Sulfur trioxide	¹A₁^'	D_3h
722	S₄	Sulfur tetramer
723	S₄	Sulfur tetramer
724	S₄	Sulfur tetramer
725	NH₂NO₂	nitramide	¹A^'	C_s
726	C₃H₂O	Propadienal
727	C₃H₂O	Propadienal
728	H₂SO₃	Sulfurous acid	¹A^'	C_s
729	CH₃NCO	methylisocyante
730	HOCH₂CN	cyanomethanol
731	CH₃NO₂	Methane, nitro-	¹A^'	C_s
732	NH₂COOH	Carbamic acid	¹A^'	C_s
733	NH₂COOH	Carbamic acid	¹A	C₁
734	H₃AlO₃	Aluminum hydroxide
735	CH₂CHCHO	Acrolein	¹A^'	C_s
736	CH₂CHCHO	Acrolein
737	NH₂CONH₂	Urea	¹A₁	C_2v
738	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
739	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
740	CH₃COCH₂	Acetonyl radical	²A^"	C_s
741	CH₂C(OH)NH₂	1-amino vinyl alchohol
742	CH₃C(OH)=NH	Ethaninidic acid
743	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
744	HCONHCH₃	N-methylformamide	¹A^'	CS cis
745	CH₃CSNH₂	Ethanethioamide
746	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
747	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
748	C₃H₅OH	Cyclopropanol	¹A	C₁
749	C₃H₆O	2-Propen-1-ol	¹A	C₁
750	C₃H₆O	Acetone enol	¹A^'	C_s
751	C₃H₆O	Oxetane	¹A₁	C_2v
752	C₃H₆O	Oxetane	¹A^'	C_s
753	CH₃CH₂CHO	Propanal	¹A^'	C_s
754	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
755	Li₂F₂	Lithium fluoride dimer
756	FNO₂	Nitryl fluoride	¹A₁	C_2v
757	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
758	ClONO	chlorine nitrite	¹A^'	CS cis
759	CF₂O	Carbonic difluoride	¹A₁	C_2v
760	CF₂O⁺	Carbonic difluoride cation
761	BF₃⁺	boron trifluoride cation
762	BClF₂	Chlorodifluoroborane
763	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
764	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
765	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
766	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
767	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
768	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
769	CF₂Cl	difluorochloromethyl radical
770	SiF₃	Silicon trifluoride radical	²A₁	C_3v
771	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
772	CFCl₂	dichlorofluoromethyl radical
773	CBr₃	tribromomethyl radical
774	ClO₂F	Chloryl fluoride	¹A^'	C_s
775	ClOOCl	Dichlorine dioxide	¹A	C₂
776	SSCl₂	Thiothionyl chloride
777	NF₃	Nitrogen trifluoride	¹A₁	C_3v
778	NCl₃	nitrogen trichloride	¹A₁	C_3v
779	AsCl₃	Arsenous trichloride	¹A₁	C_3v
780	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
781	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
782	ClF₃	Chlorine trifluoride	¹A₁	C_2v
783	HClO₃	Chloric Acid	¹A^'	C_s
784	HClO₃	Chloric Acid	¹A	C₁
785	CHF₃	Methane, trifluoro-	¹A₁	C_3v
786	SiHF₃	trifluorosilane
787	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
788	CHFClBr	fluorochlorobromomethane	¹A	C₁
789	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
790	CHBr₂F	dibromofluoromethane
791	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
792	AsF₃H⁺	Arsenic trifluoride, protonated
793	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
794	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
795	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
796	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
797	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
798	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
799	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
800	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
801	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
802	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
803	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
804	CH₂BrCH₂Cl	1-bromo-2-chloroethane
805	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
806	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
807	CH₂CHCH₂F	Allyl Fluoride
808	CH₃CHCHF	trans-1-Fluoro-1-propene
809	CH₂FCH₂OH	2-fluoroethanol
810	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
811	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
812	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
813	CH₂FCH₂CH₃	1-Fluoropropane
814	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
815	B₅H₉	pentaborane9
816	C₅H₄	pentatetraene
817	C₅H₆	Propellane	¹A₁	D_3h
818	C₅H₈	Bicyclo[1.1.1]pentane
819	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
820	CH₂N₄	1H-Tetrazole	¹A^'	C_s
821	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
822	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
823	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
824	C₄H₅N	Pyrrole	¹A₁	C_2v
825	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
826	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
827	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
828	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
829	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
830	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
831	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
832	B₂O₃	diboron trioxide
833	B₂O₃	diboron trioxide
834	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
835	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
836	CHOOCHO	diformyl ether
837	C₃H₃NS	Thiazole
838	C₄H₄O	Furan	¹A₁	C₂
839	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
840	C₄H₄Se	selenophene
841	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
842	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
843	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
844	CH₂CHSCHCH₂	Divinyl sulfide
845	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
846	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
847	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
848	C₄H₁₀O	Methyl propyl ether	¹A	C₁
849	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
850	C₄H₉SH	1-Butanethiol
851	BrONO₂	Bromine nitrate	¹A^'	C_s
852	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
853	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
854	TiF₄	Titanium tetrafluoride	¹A₁	T_d
855	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
856	GeF₄	Germanium tetrafluoride	¹A₁	T_d
857	CBrCl₂F	bromodichlorofluoromethane
858	CBr₂ClF	dibromochlorofluoromethane
859	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
860	CFBr₃	fluorotribromomethane	¹A₁	C_3v
861	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
862	CBr₄	Carbon tetrabromide	¹A₁	T_d
863	SiBr₄	Silicon tetrabromide	¹A₁	T_d
864	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
865	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
866	SeF₄	Selenium tetrafluoride
867	CH₂ClCCCl	1,3-dichloropropyne
868	CHCl₂CCH	3,3-dichloropropyne
869	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
870	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
871	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
872	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
873	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
874	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
875	C₂H₂N₂O	Furazan
876	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
877	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
878	C₆H₂	hexatriyne	¹Σ_g	D_∞h
879	C₆H₆	Prismane
880	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
881	C₆H₆	Benzvalene	¹A₁	C_2v
882	C₆H₆	Dewar Benzene
883	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
884	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
885	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
886	C₆H₁₀	3-Hexyne	¹A₁	C_2v
887	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
888	C₆H₁₂	hex-1-ene	¹A^'	C_s
889	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
890	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
891	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
892	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
893	C₃H₂O₃	vinylene carbonate
894	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
895	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
896	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
897	C₅H₆O	2H-Pyran
898	C₅H₆O	Pentadienal
899	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
900	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
901	C₅H₈O	Cyclopentanone	¹A	C₂
902	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
903	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
904	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
905	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
906	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
907	C₄F₂	difluorobutadiyne
908	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
909	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
910	C₂ClF₃	Ethene, chlorotrifluoro-
911	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
912	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
913	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
914	C₂Br₄	tetrabromoethene
915	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
916	SiF₅^-	silicon pentafluoride anion
917	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
918	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
919	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
920	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
921	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
922	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
923	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
924	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
925	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
926	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
927	C₄H₈O₂	Butanoic acid	¹A	C₁
928	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
929	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
930	CH(CN)₃	tricyanomethane
931	HN=C=C(CN)₂	Dicyanoketenimine
932	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
933	C₅H₈O₂	Acetylacetone	¹A	C₂
934	C₇H₁₀	Norbornene
935	F₂CCCF₂	tetrafluoroallene
936	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
937	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
938	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
939	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
940	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
941	SeF₆	Selenium hexafluoride	¹A_1G	O_h
942	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
943	S₄N₄	Tetrasulfur tetranitride
944	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
945	C₆H₄Cl₂	1,4-dichlorobenzene
946	C₆H₅NO	nitrosobenzene	¹A^'	C_s
947	C₉H₂₀	Nonane	¹A₁	C_2v
948	C₃F₆	hexafluoropropene
949	C₈H₁₈O	1-Octanol
950	C₁₀H₁₀	bullvalene
951	C₁₂H₈	biphenylene	¹A_g	D_2h
952	S₂F₁₀	disulphur decafluoride
953	C₆H₅COC₆H₅	benzophenone	¹A	C₂

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 anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH	Calcium monohydride	cah
45	CaH⁺	Calcium monohydride cation	cah+
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	BH^-	boron monohydride anion	bh-
54	BH⁺	boron monohydride cation	bh+
55	AlH	aluminum monohydride	alh
56	AlH^-	aluminum monohydride anion	alh-
57	AlH⁺	aluminum monohydride cation	alh+
58	BH₂	boron dihydride	bh2
59	BH₂^-	boron dihydride anion	bh2-
60	BH₂⁺	Boron dihydride cation	bh2+
61	AlH₂	aluminum dihydride	alh2
62	AlH₂^-	aluminum dihydride anion	alh2-
63	AlH₂⁺	aluminum dihydride cation	alh2+
64	BH₃	boron trihydride	bh3
65	BH₃^-	boron trihydride anion	bh3-
66	AlH₃⁺	aluminum trihydride cation	alh3+
67	GaH₃	Gallium trihydride	gah3
68	AlH₄^-	Aluminum tetrahydride anion	alh4-
69	C⁺	Carbon atom cation	c+
70	Si	Silicon atom	si
71	Si⁺	Silicon atom cation	si+
72	Ti	Titanium atom	ti
73	Ti^-	Titanium atom anion	ti-
74	Ti⁺	Titanium atom cation	ti+
75	Sn	Tin atom	sn
76	Sn⁺	Tin cation	sn+
77	CH^-	methylidyne anion	ch-
78	CH⁺	Methylidyne cation	ch+
79	SiH^-	silicon monohydride anion	sih-
80	GeH	germylidene	geh
81	SiH₂	silicon dihydride	sih2
82	SiH₂^-	silicon dihydride anion	sih2-
83	SiH₂⁺	silicon dihydride cation	sih2+
84	GeH₂^-	germylene anion	geh2-
85	SiH₃^-	Silyl anion	sih3-
86	CD₄	methane-d4	cd4
87	CH₂D₂	methane-d2	ch2d2
88	CH₃D	methane-d	ch3d
89	CH₄⁺	Methane cation	ch4+
90	CHD₃	methane-d3	chd3
91	SiH₄⁺	Silane cation	sih4+
92	SnH₄	Stannane	snh4
93	N^-	Nitrogen atom anion	n-
94	N⁺	Nitrogen atom cation	n+
95	P^-	Phosphorus atom anion	p-
96	P⁺	Phosphorus atom cation	p+
97	Sb	Antimony atom	sb
98	NH	Imidogen	nh
99	NH^-	Imidogen anion	nh-
100	NH⁺	imidogen cation	nh+
101	PH^-	phosphorus monohydride anion	ph-
102	PH⁺	phosphorus monohydride cation	ph+
103	AsH	Arsenic monohydride	ash
104	AsH⁺	Arsenic monohydride cation	ash+
105	SbH	Antimony monohydride	sbh
106	ND₂	Amidogen-d2	nd2
107	NH₂^-	amino anion	nh2-
108	PH₂	Phosphino radical	ph2
109	PH₂^-	Phosphino anion	ph2-
110	PH₂⁺	Phosphino cation	ph2+
111	AsH₂	Arsenic dihydride	ash2
112	AsH₂⁺	Arsenic dihydride cation	ash2+
113	ND₃	Ammonia-d3	nd3
114	SbH₃	Stibine	sbh3
115	O^-	Oxygen atom anion	o-
116	O⁺	Oxygen atom cation	o+
117	Cr	Chromium atom	cr
118	Te	Tellurium atom	te
119	Te⁺	Tellurium atom cation	te+
120	DO	Hydroxyl-d	od
121	DS	Mercapto-d	ds
122	HSe⁺	selenium monohydride cation	hse+
123	TeH	Telluryl radical	teh
124	D₂O	Deuterium oxide	d2o
125	D₂S	Hydrogen sulfide-d2	d2s
126	H₂S^-	Hydrogen sulfide anion	h2s-
127	H₂Te	Hydrogen Telluride	h2te
128	Mn	Manganese atom	mn
129	I	Iodine atom	iodine
130	I^-	Iodine atom anion	iodine-
131	I⁺	Iodine atom cation	iodine+
132	DF	Hydrofluoric acid-d	df
133	DCl	Hydrochloric acid-d	dcl
134	HI	Hydrogen iodide	hi
135	HI⁺	Hydrogen iodide cation	hi+
136	H₂F⁺	dihydrogen fluoride cation	h2f+
137	H₂I⁺	Iodonium	h2i+
138	Ne^-	Neon atom anion	ne-
139	Ne⁺	Neon atom cation	ne+
140	Ar	Argon atom	ar
141	Ar^-	Argon atom anion	ar-
142	Ar⁺	Argon atom cation	ar+
143	Fe	Iron atom	fe
144	Xe	Xenon atom	xe
145	NeH⁺	neon hydrogen cation	neh+
146	XeH⁺	Xenon, protonated	xeh+
147	Co	Cobalt atom	cobalt
148	Ni	Nickel atom	ni
149	Li₂	Lithium diatomic	li2
150	Li₂^-	lithium diatomic anion	li2-
151	Li₂⁺	lithium diatomic cation	li2+
152	NaLi^-	lithium sodium anion	lina-
153	NaLi⁺	lithium sodium cation	lina+
154	LiK	Lithium Potassium	lik
155	NaK	Sodium Potassium	nak
156	NaK⁺	Sodium Potassium diatomic cation	nak+
157	K₂	Potassium diatomic	k2
158	Cu₂	Copper diatomic	cu2
159	LiBe	Lithium Beryllium	libe
160	LiMg	Lithium magnesium	limg
161	NaBe	Sodium Beryllium	nabe
162	NaMg	Sodium Magnesium	namg
163	Be₂	Beryllium diatomic	be2
164	Be₂^-	Beryllium diatomic anion	be2-
165	Be₂⁺	Beryllium diatomic cation	be2+
166	Mg₂	Magnesium diatomic	mg2
167	Mg₂^-	magnesium diatomic anion	mg2-
168	Mg₂⁺	magnesium diatomic cation	mg2+
169	Ca₂	Calcium diatomic	ca2
170	B₂	Boron diatomic	b2
171	B₂^-	Boron diatomic anion	b2-
172	Al₂	Aluminum diatomic	al2
173	Al₂^-	aluminum diatomic anion	al2-
174	Al₂⁺	aluminum diatomic cation	al2+
175	LiBH₄	Lithium borohydride	libh4
176	Al₂H₆	dialane	al2h6
177	LiC	Lithium Carbide	lic
178	BC	boron monocarbide	bc
179	BC^-	boron monocarbide anion	bc-
180	BC⁺	boron monocarbide cation	bc+
181	C₂^-	carbon diatomic anion	c2-
182	SiC	silicon monocarbide	sic
183	SiC^-	silicon monocarbide anion	sic-
184	SiC⁺	silicon monocarbide cation	sic+
185	Si₂	Silicon diatomic	si2
186	Si₂^-	silcon diatomic anion	si2-
187	Si₂⁺	silcon diatomic cation	si2+
188	Ge₂	Germanium diatomic	ge2
189	C₂H⁺	Ethynyl cation	c2h+
190	ZnCH₂	Zinc methylene	znch2
191	C₂H₂	Acetylene	c2h2
192	CCH₂	vinylidene	vinylidene
193	CuCH₃	monomethyl copper	cuch3
194	ZnCH₃	Zinc monomethyl	znch3
195	C₂H₄	Ethylene	c2h4
196	CH₃CH	methylmethylene	ch3ch
197	CH₂SiH₂	silaethylene	ch2sih2
198	C₂H₅^-	Ethyl anion	c2h5-
199	C₂H₅⁺	Ethyl cation	c2h5+
200	C₂H₆⁺	ethane cation	c2h6+
201	GeH₃CH₃	methyl germane	geh3ch3
202	C₂H₇⁺	Ethane, protonated	c2h7+
203	LiN⁺	Lithium Nitride cation	lin+
204	BeN	Beryllium mononitride	ben
205	BeN^-	Beryllium mononitride anion	ben-
206	BN^-	boron nitride anion	bn-
207	AlN^-	aluminum mononitride anion	aln-
208	AlN⁺	aluminum mononitride cation	aln+
209	GaN	Gallium mononitride	gan
210	BN⁺	boron nitride cation	bn+
211	AlN	Aluminum nitride	aln
212	CN⁺	Cyano cation	cn+
213	CP	Carbon monophosphide	cp
214	CP^-	carbon monophosphide anion	cp-
215	CP⁺	carbon monophosphide cation	cp+
216	SiN	Silicon nitride	sin
217	SiN^-	silicon mononitride anion	sin-
218	SiN⁺	silicon mononitride cation	sin+
219	SiP^-	Silicon monophosphide anion	sip-
220	SiP⁺	Silicon monophosphide cation	sip+
221	TiN	Titanium mononitride	tin
222	PN^-	phosphorus nitride anion	pn-
223	PN⁺	phosphorus nitride cation	pn+
224	P₂	Phosphorus diatomic	p2
225	P₂^-	phosphorus diatomic anion	p2-
226	P₂⁺	phosphorus diatomic cation	p2+
227	AsN	Arsenic mononitride	asn
228	AsP	Arsenic monophosphide	asp
229	SbN	Antimony nitride	sbn
230	As₂	Arsenic diatomic	as2
231	HNB	hydrogen nitrogen boron	hnb
232	HNC	hydrogen isocyanide	hnc
233	HCN^-	Hydrogen cyanide anion	hcn-
234	HCP	Phosphaethyne	hcp
235	NNH	Dinitrogen monohydride	nnh
236	HPO	Hydrogen phosphorus oxide	hpo
237	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
238	CNH₂	Aminomethylidyne radical	cnh2
239	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
240	H₂CN	Dihydrogen cyanide radical	h2cn
241	H₂CN⁺	hydrocyanonium cation	h2cn+
242	HCNH	methyleneazane	hcnh
243	HCNH⁺	N-protonated HCN	hcnh+
244	CH₂PH	Phosphaethene	ch3p
245	P₂H₄	Diphosphine	p2h4
246	CH₃PH₂	Methyl phosphine	ch3ph2
247	CH₃NH₃⁺	protonated methylamine	ch3nh3+
248	NH₃NH₃	Ammonia Dimer	nh3nh3
249	LiO^-	lithium oxide anion	lio-
250	LiO⁺	lithium oxide cation	lio+
251	NaO^-	sodium oxide anion	nao-
252	NaO⁺	sodium oxide cation	nao+
253	KO	Potassium monoxide	ko
254	KO⁺	Potassium monoxide cation	ko+
255	CuO	Copper Monoxide	cuo
256	BeO	beryllium oxide	beo
257	BeO^-	Beryllium monoxide anion	beo-
258	BeO⁺	Beryllium monoxide cation	beo+
259	BeS	beryllium sulfide	bes
260	MgO	magnesium oxide	mgo
261	MgO^-	magnesium oxide anion	mgo-
262	MgO⁺	magnesium oxide cation	mgo+
263	MgS	magnesium sulfide	mgs
264	MgS^-	magnesium sulfide anion	mgs-
265	MgS⁺	magnesium sulfide cation	mgs+
266	ZnO	zinc monoxide	zno
267	ZnS	Zinc sulfide	zns
268	BeS^-	Beryllium monosulfide anion	bes-
269	BeS⁺	Beryllium monosulfide cation	bes+
270	BO^-	boron monoxide anion	bo-
271	AlO	Aluminum monoxide	alo
272	AlO^-	Aluminum monoxide anion	alo-
273	AlO⁺	aluminum monoxide cation	alo+
274	BS	boron sulfide	bs
275	BS^-	boron monosulfide anion	bs-
276	BS⁺	boron monosulfide cation	bs+
277	AlS	Aluminum sulfide	als
278	AlS^-	aluminum monosulfide anion	als-
279	AlS⁺	aluminum monosulfide cation	als+
280	BO⁺	boron monoxide cation	bo+
281	CS	carbon monosulfide	cs
282	CS^-	carbon monosulfide anion	cs-
283	CS⁺	carbon monosulfide cation	cs+
284	SiO^-	silicon monoxide anion	sio-
285	SiO⁺	silicon monoxide cation	sio+
286	SiS^-	silicon monosulfide anion	sis-
287	SiS⁺	silicon monosulfide cation	sis+
288	CSe^-	Carbon monoselenide anion	cse-
289	CSe⁺	Carbon monoselenide cation	cse+
290	NS^-	nitrogen sulfide anion	ns-
291	NS⁺	nitrogen sulfide cation	ns+
292	PO^-	phosphorus monoxide anion	po-
293	PO⁺	phosphorus monoxide cation	po+
294	PS^-	phosphorus monosulfide anion	ps-
295	PS⁺	phosphorus monosulfide cation	ps+
296	AsO	Arsenic monoxide	aso
297	O₂⁺	diatomic oxygen cation	o2+
298	SO^-	sulfur monoxide anion	so-
299	S₂^-	sulfur diatomic anion	s2-
300	S₂⁺	sulfur diatomic cation	s2+
301	SeO^-	selenium monoxide anion	seo-
302	SeO⁺	selenium monoxide cation	seo+
303	SeS	Selenium monosulfide	ses
304	SeS^-	selenium monosulfide anion	ses-
305	SeS⁺	selenium monosulfide cation	ses+
306	TeO	Tellurium monoxide	teo
307	Se₂^-	selenium diatomic anion	se2-
308	Se₂⁺	selenium diatomic cation	se2+
309	Te₂	Tellurium diatomic	te2
310	NaOH	sodium hydroxide	naoh
311	KOH	Potassium hydroxide	koh
312	MgOH	magnesium hydroxide	mgoh
313	CaOH	Calcium monohydroxide	caoh
314	HCS	Thioformyl radical	hcs
315	HCS^-	Thioformyl anion	hcs-
316	HCS⁺	Thioformyl cation	hcs+
317	HNO^-	Nitrosyl hydride anion	hno-
318	HNS	Sulfur imide	hns
319	HNS^-	Sulfur imide anion	hns-
320	HO₂^-	Hydroperoxy anion	ho2-
321	HS₂	Thiosulfeno radical	hs2
322	H₂CO	Formaldehyde	h2co
323	HOCH	hydroxycarbene	hoch
324	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
325	CH₃O	Methoxy radical	ch3o
326	CH₃S	thiomethoxy	ch3s
327	NH₃O	Ammonia Oxide	nh3o
328	H₂POH	Phosphinous acid	h2poh
329	H₃PO	Phosphine oxide	h3po
330	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
331	CH₃SeH	Methane selenol	ch3seh
332	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
333	H₂ONH₃	Water Ammonia Dimer	h2onh3
334	LiCl^-	lithium chloride anion	licl-
335	LiCl⁺	lithium chloride cation	licl+
336	NaF^-	sodium fluoride anion	naf-
337	KF	Potassium Fluoride	kf
338	NaCl^-	sodium chloride anion	nacl-
339	KCl	Potassium Chloride	kcl
340	CuF	Copper monofluoride	cuf
341	LiBr^-	lithium bromide anion	libr-
342	LiBr⁺	lithium bromide cation	libr+
343	CuCl	Copper monochloride	cucl
344	NaBr	Sodium Bromide	nabr
345	NaBr^-	sodium bromide anion	nabr-
346	NaBr⁺	sodium bromide cation	nabr+
347	KBr	Potassium Bromide	kbr
348	LiI	Lithium Iodide	lii
349	NaI	Sodium Iodide	nai
350	KI	Potassium Iodide	ki
351	LiF^-	lithium fluoride anion	lif-
352	BeF	Beryllium monofluoride	bef
353	BeF^-	Beryllium monofluoride anion	bef-
354	BeF⁺	Beryllium monofluoride cation	bef+
355	BeCl	beryllium monochloride	becl
356	MgF	Magnesium monofluoride	mgf
357	MgF^-	magnesium fluoride anion	mgf-
358	CaF	Calcium monofluoride	caf
359	MgCl	magnesium monochloride	mgcl
360	MgCl^-	magnesium monochloride anion	mgcl-
361	MgCl⁺	magnesium monochloride cation	mgcl+
362	CaCl	calcium monochloride	cacl
363	ZnF^-	Zinc monofluoride anion	znf-
364	ZnF⁺	Zinc monofluoride cation	znf+
365	ZnCl	Zinc monochloride	zncl
366	CaBr	Calcium monobromide	cabr
367	BeCl^-	beryllium monochloride anion	becl-
368	BeCl⁺	beryllium monochloride cation	becl+
369	BF^-	Boron monofluoride anion	bf-
370	BF⁺	Boron monofluoride cation	bf+
371	AlF^-	Aluminum monofluoride anion	alf-
372	AlF⁺	Aluminum monofluoride cation	alf+
373	BCl	boron monochloride	bcl
374	BCl^-	boron monochloride anion	bcl-
375	BCl⁺	boron monochloride cation	bcl+
376	AlCl	Aluminum monochloride	alcl
377	AlCl^-	aluminum monochloride anion	alcl-
378	AlCl⁺	aluminum monochloride cation	alcl+
379	BBr	Boron monobromide	bbr
380	AlI	Aluminum monoiodide	ali
381	CF^-	carbon monofluoride anion	cf-
382	CF⁺	carbon monofluoride cation	cf+
383	CCl	carbon monochloride	ccl
384	CCl^-	carbon monochloride anion	ccl-
385	CCl⁺	carbon monochloride cation	ccl+
386	SiF^-	silicon monofluoride anion	sif-
387	SiCl^-	silicon monochloride anion	sicl-
388	SiCl⁺	silicon monochloride cation	sicl+
389	NF	nitrogen fluoride	nf
390	NF^-	nitrogen monofluorine anion	nf-
391	NF⁺	nitrogen monofluoirde cation	nf+
392	NCl^-	nitrogen monochloride anion	ncl-
393	NCl⁺	nitrogen monochloride cation	ncl+
394	PF	phosphorus monofluoride	pf
395	PF^-	phosphorus monofluoride anion	pf-
396	PF⁺	phosphorus monofluoride cation	pf+
397	PCl	phosphorus chloride	pcl
398	PCl^-	phosphorus monochloride anion	pcl-
399	PCl⁺	phosphorus monochloride cation	pcl+
400	NBr	nitrogen monobromide	nbr
401	SbF	Antimony monofluoride	sbf
402	SbCl	Antimony monochloride	sbcl
403	FO^-	flourine oxide anion	fo-
404	FO⁺	fluorine monoxide cation	fo+
405	ClO^-	chlorine monoxide anion	clo-
406	SF^-	sulfur monofluoride anion	sf-
407	SCl^-	sulfur monochloride anion	scl-
408	BrO^-	Bromine monoxide anion	bro-
409	IO	Iodine monoxide	io
410	ClF^-	clorine monofluoride anion	clf-
411	Cl₂^-	chlorine diatomic anion	cl2-
412	BrF^-	bromine fluoride anion	brf-
413	BrF⁺	bromine fluoride cation	brf+
414	BrCl^-	bromine chloride anion	brcl-
415	BrCl⁺	bromine chloride cation	brcl+
416	IF	Iodine monofluoride	if
417	ICl	Iodine monochloride	icl
418	IBr	Iodine monobromide	ibr
419	I₂	Iodine diatomic	i2
420	I₂⁺	Iodine diatomic cation	i2+
421	HCCl	Chloromethylene	hccl
422	CHBr	bromomethylene	chbr
423	DOCl	Hypochlorous acid-d	docl
424	HOBr	Hypobromous acid	hobr
425	HOBr⁺	Hypobromous acid cation	hobr+
426	HOI	Hypoiodous acid	hoi
427	FHF	Hydrogen difluoride	fhf
428	FHF^-	Hydrogen difluoride anion	fhf-
429	NH₂F	monofluoroamine	nh2f
430	H₂F₂	Hydrogen fluoride dimer	h2f2
431	CD₃F	methylfluoride-d3	cd3f
432	CD₃Cl	methyl chloride d3	cd3cl
433	CH₃Cl⁺	Methyl chloride cation	ch3cl+
434	CH₃I	methyl iodide	ch3i
435	SiH₃I	Silyl Iodide	sih3i
436	Ne₂	Neon diatomic	ne2
437	C₃H₃	Propargyl radical	propargyl
438	C₃H₃^-	Propargyl anion	c3h3-
439	C₃H₃⁺	cyclopropenyl cation	cpr+
440	C₃H₃⁺	Propargyl cation	c3h3+
441	C₃H₅⁺	Allyl cation	allyl+
442	CH₃CHCH	1-propenyl radical	ch3chch
443	Zn(CH₃)₂	dimethyl zinc	dmz
444	C₃H₆	Cyclopropane	c3h6
445	SiH₂(CH₃)₂	dimethylsilane	dms
446	KCN	Potassium cyanide	kcn
447	CN₂	3H-Diazirin-3-ylidene	cn2
448	NCN	Cyanoimidogen	ncn
449	N₃^-	azide anion	n3-
450	HCNN	diazomethyl radical	hcnn
451	CH₂N₂	diazirine	ch2n2
452	CH₂NN	diazomethane	ch2nn
453	CH₃CN⁺	Acetonitrile cation	ch3cn+
454	CH₃NC	methyl isocyanide	ch3nc
455	CH₃CHN	methylmethaniminyl radical	ch3chn
456	NHCHNH₂	aminomethanimine	cn2h4
457	C₂H₅N	Aziridine	c2h5n
458	CH₂CHNH₂	aminoethene	aminoethene
459	CH₂NCH₃	N-methylmethanimine	nmm
460	CH₃CHNH	ethanimine	ethanimine
461	NH₂BHNH₂	diaminoborane	nh2bhnh2
462	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
463	CH₃NHCH₃	Dimethylamine	ch3nhch3
464	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
465	Li₂O⁺	dilithium oxide cation	li2o+
466	CNO^-	fulminate	cno-
467	NCO^-	cyanate	nco-
468	SCN	thiocyanato radical	scn
469	SCN^-	thiocyanide anion	scn-
470	BO₂	Boron dioxide	bo2
471	BO₂^-	Boron dioxide anion	bo2-
472	BO₂⁺	Boron dioxide cation	bo2+
473	N₂O⁺	Nitrous oxide cation	n2o+
474	NNS	Nitrogen sulfide	nns
475	PPO	Phosphorus oxide phosphide	ppo
476	CO₂	Carbon dioxide	co2
477	CO₂^-	Carbon dioxide anion	co2-
478	CO₂⁺	Carbon dioxide cation	co2+
479	OCS⁺	Carbonyl sulfide cation	cos+
480	SiO₂	silicon dioxide	sio2
481	CS₂^-	Carbon disulfide anion	cs2-
482	CS₂⁺	Carbon disulfide cation	cs2+
483	TiO₂	Titanium dioxide	tio2
484	GeS₂	Germanium disulfide	ges2
485	SCTe	Carbon sulfide Telluride	scte
486	NO₂^-	Nitrogen dioxide anion	no2-
487	PO₂	Phosphorus dioxide	po2
488	PO₂^-	Phosphorus dioxide anion	po2-
489	PO₂⁺	Phosphorus dioxide cation	po2+
490	AsO₂	Aresenic dioxide	aso2
491	O₃^-	Ozone anion	o3-
492	O₃⁺	Ozone cation	o3+
493	SO₂^-	Sulfur dioxide anion	so2-
494	SO₂⁺	Sulfur dioxide cation	so2+
495	S₃^-	Sulfur trimer anion	s3-
496	TeO₂	Tellurium Dioxide	teo2
497	CS₂H⁺	Carbon disulfide, protonated	cs2h+
498	HNCO	Isocyanic acid	hnco
499	HOCN	cyanic acid	hocn
500	HCO₂^-	formate anion	hco2-
501	HNNO	nitrosoazane	hnno
502	HCOO	formate neutral radical	hcoo
503	HOCO⁺	Hydrocarboxyl cation	hoco+
504	HNO₂	Nitrous acid	hno2
505	HNO₂⁺	nitrous acid cation	hno2+
506	CH₂CO⁺	Ketene cation	ch2co+
507	HCCOH	ethynol	hccoh
508	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
509	CH₂O₂	Dioxirane	diox
510	H₂O₃	Hydrogen trioxide	h2o3
511	NaOCH₃	Sodium methoxide	naoch3
512	CH₂CHO	Vinyloxy radical	ch2cho
513	CH₃CO	Acetyl radical	ch3co
514	CH₃CO^-	Acetyl anion	ch3co-
515	CH₃CO⁺	acetyl cation	ch3co+
516	CHONH₂	formamide	formamide
517	CH₂OOH	CH2OOH radical	ch2ooh
518	CH₃OO	methylperoxy radical	ch3oo
519	CH₃OO^-	methylperoxy anion	ch3oo-
520	CH₃OO⁺	methylperoxy cation	ch3oo+
521	CH₂CHOH	ethenol	ch2choh
522	H₂CONH₂⁺	protonated formamide	h2conh2+
523	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
524	CH₂(OH)₂	methanediol	ch2o2h2
525	CH₃OOH	Methyl peroxide	ch3ooh
526	H₂OH₂CO	water formaldehyde dimer	h2oh2co
527	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
528	CH₃CH₂O	Ethoxy radical	ethoxy
529	CH₃OCH₂	methoxymethyl radical	ch3och2
530	CH₃CH₂OH	Ethanol	etoh
531	CH₃OCH₃	Dimethyl ether	meome
532	CH₃OHH₂O	methanol water dimer	ch3ohh2o
533	H₂OCH₃OH	water methanol dimer	h2och3oh
534	ZnF₂	Zinc difluoride	znf2
535	FCN	Cyanogen fluoride	fcn
536	ClCN	chlorocyanogen	clcn
537	ICN	Cyanogen iodide	icn
538	BeF₂	Beryllium fluoride	bef2
539	MgF₂	Magnesium fluoride	mgf2
540	BeCl₂	Beryllium chloride	becl2
541	MgCl₂	Magnesium dichloride	mgcl2
542	CaCl₂	Calcium Chloride	cacl2
543	ZnCl₂	Zinc dichloride	zncl2
544	CaF₂	Calcium difluoride	caf2
545	BrNO	Nitrosyl bromide	brno
546	INO	Nitrosyl iodide	ino
547	CF₂^-	Difluoromethylene anion	cf2-
548	CF₂⁺	Difluoromethylene cation	cf2+
549	CCl₂	dichloromethylene	ccl2
550	CCl₂^-	dichloromethylene anion	ccl2-
551	CCl₂⁺	dichloromethylene cation	ccl2+
552	SiCl₂	Dichlorosilylene	sicl2
553	GeF₂	Germanium difluoride	gef2
554	FOO	Dioxygen monofluoride radical	foo
555	ClOO	chloroperoxy radical	cloo
556	ClOO⁺	chloroperoxy cation	cloo+
557	OClO⁺	Chlorine dioxide cation	oclo+
558	ClS₂	Sulfur chloride	cls2
559	NF₂	Difluoroamino radical	nf2
560	NF₂⁺	Difluoroamino cation	nf2+
561	F₂O	Difluorine monoxide	f2o
562	SF₂^-	sulfur difluoride anion	sf2-
563	SF₂⁺	sulfur difluoride cation	sf2+
564	Cl₂O	Dichlorine monoxide	cl2o
565	SCl₂	Sulfur dichloride	scl2
566	BrOCl	Bromine hypochlorite	brocl
567	BrOBr	Bromine oxide	brobr
568	F₃^-	trifluoride anion	f3-
569	Cl₃^-	trichloride anion	cl3-
570	I₃^-	triiodide	i3-
571	HCCF⁺	fluoroacetylene cation	hccf+
572	HFCO	formyl fluoride	hfco
573	COHCl	Formyl chloride	cohcl
574	COHBr	Formyl bromide	cohbr
575	BHF₂	Difluoroborane	bhf2
576	BHCl₂	Borane, dichloro-	bhcl2
577	HOClO	Chlorous acid	hoclo
578	CH₂FCl	fluorochloromethane	ch2fcl
579	CH₂FI	fluoroiodomethane	ch2fi
580	CH₂ClI	chloroiodomethane	ch2cli
581	CH₂BrI	bromoiodomethane	ch2bri
582	CH₂I₂	Diiodomethane	ch2i2
583	CH₂CHF⁺	fluoroethene cation	ch2chf+
584	C₂H₃Cl	Ethene, chloro-	ch2chcl
585	C₂H₃Br	vinyl bromide	c2h3br
586	C₂H₃I	Vinyl iodide	c2h3i
587	CH₃OCl	methyl hypochlorite	ch3ocl
588	C₂H₅F	fluoroethane	c2h5f
589	CH₃CH₂Cl	Ethyl chloride	c2h5cl
590	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
591	C₂H₅I	Ethyl iodide	c2h5i
592	KrF₂	Krypton difluoride	krf2
593	XeF₂	Xenon difluoride	xef2
594	C₄⁺	Carbon tetramer cation	c4+
595	C₂H₃CCH	1-Buten-3-yne	c2h3cch
596	C₄H₄	cyclobutadiene	cbd
597	H₂CCCCH₂	Butatriene	h2cccch2
598	C₄H₆	1-Methylcyclopropene	c3100047
599	C₄H₆	Cyclobutene	c822355
600	C₄H₆	Methylenecyclopropane	c6142730
601	CH₂CCHCH₃	1,2-Butadiene	butad12
602	CH₂CHCHCH₂	1,3-Butadiene	c106990
603	CH₃CCCH₃	2-Butyne	c503173
604	CH₃CHCHCH₂	methylallyl radical	c4h7
605	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
606	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
607	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
608	B(CH₃)₃	trimethylborane	bme3
609	Al(CH₃)₃	trimethyl aluminum	tma
610	C(CH₃)₃	Tert-butyl radical	tbutyl
611	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
612	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
613	CH₃CH(CH₃)CH₃	Isobutane	isobutane
614	SiH(CH₃)₃	trimethylsilane	trimsi
615	C₂N₂⁺	Cyanogen cation	c2n2+
616	P₄	Phosphorus tetramer	p4
617	HCCCN	Cyanoacetylene	hcccn
618	C₃H₃N	acrylonitrile	ch2chcn
619	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
620	CH₅N₃	Guanidine	guanidine
621	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
622	CH₆N₃⁺	guanidinium	ch6n3+
623	C₃H₇N	Cyclopropylamine	cpram
624	C₃H₇N	Azetidine	azet
625	C₂H₈N₂	Ethylenediamine	ethdiam
626	CH₃NHNHCH₃	dimethyl hydrazine	dmh
627	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
628	N(CH₃)₃	Trimethylamine	trimeam
629	As(CH₃)₃	trimethyl arsine	tmas
630	Li₂O₂	dilithium dioxide	li2o2
631	Na₂O₂	disodium dioxide	na2o2
632	K₂O₂	dipotassium dioxide	k2o2
633	B₂O₂	Diboron dioxide	b2o2
634	CO₃	Carbon trioxide	co3
635	CO₃^--	carbonate	co3--
636	NO₃	Nitrogen trioxide	no3
637	NO₃⁺	nitrogen trioxide cation	no3+
638	SO₃^-	Sulfur trioxide anion	so3-
639	SO₃^--	Sulfate dianion	so3--
640	SO₃⁺	Sulfur trioxide cation	so3+
641	SeO₃	selenium trioxide	seo3
642	TeO₃	Tellurium trioxide	teo3
643	HCO₃^-	bicarbonate anion	hco3-
644	HNO₃	Nitric acid	hno3
645	HSO₃	Hydroxysulfonyl radical	hso3
646	C₂H₂CO	cyclopropenone	c2h2co
647	HCCCHO	2-propynal	hcccho
648	C₂H₂O₂	Ethanedial	c2h2o2
649	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
650	H₂CO₃	Carbonic acid	h2co3
651	H₂CS₃	thiocarbonic acid	h2cs3
652	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
653	C₂H₃NO	Nitrosoethylene	c2h3no
654	CH₃COO^-	acetate anion	ch3coo-
655	CH₃ONO	Methyl nitrite	ch3ono
656	H₃BO₃	Boric acid	h3bo3
657	H₃CO₃⁺	carbonic acid, protonated	h3co3+
658	C₃H₄O	2-Propyn-1-ol	c107197
659	C₃H₄O	allenol	c9000071
660	C₃H₄O	Cyclopropanone	cpone
661	C₃H₄O	Methylketene	c6004440
662	NH₂CONH₂⁺	Urea cation	urea+
663	NH₂CSNH₂	Thiourea	thiourea
664	C₂H₄O₂	1,3-dioxetane	c2h4o2
665	CH₃COOH	Acetic acid	ch3cooh
666	CH₃OCHO	methyl formate	ch3ocho
667	CHOCH₂OH	hydroxy acetaldehyde	haa
668	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
669	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
670	HCOOHH₂O	Formic acid water dimer	hcoohh2o
671	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
672	CH₃CONH₂	Acetamide	acetamide
673	C₂H₅OO	ethylperoxy radical	c2h5oo
674	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
675	C₃H₆O	Propylene oxide	prox
676	CH₃COCH₃	Acetone	acetone
677	CH₃COCH₃^-	acetone anion	ch3coch3-
678	C₃H₆S	Thietane	thietane
679	C₃H₆S	Thiirane, methyl-	methiirane
680	CH₃CSCH₃	Thioacetone	ch3csch3
681	C₂H₆O₂	1,2-Ethanediol	ethdiol
682	CH₃OOCH₃	dimethylperoxide	dmp
683	CH₃SOCH₃	Dimethyl sulfoxide	dmso
684	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
685	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
686	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
687	HOCH₂CH₂NH₂	monoethanolamine	mea
688	C₃H₇OH	1-Propanol	proh
689	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
690	C₃H₇SH	1-Propanethiol	prsh
691	CH₃CHSHCH₃	2-Propanethiol	isoprsh
692	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
693	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
694	Na₂F₂	Sodium Fluoride Dimer	na2f2
695	Na₂Cl₂	Disodium dichloride	na2cl2
696	C₂F₂	difluoroacetylene	c2f2
697	C₂Cl₂	dichloroacetylene	c2cl2
698	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
699	ClNO₂	Nitryl chloride	clno2
700	BrONO	Bromine nitrite	brono
701	N₂F₂	(Z)-Difluorodiazene	n2f2_z
702	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
703	COFCl	Carbonic chloride fluoride	cofcl
704	CCl₂O	Phosgene	cl2co
705	Cl₂CS	Thiophosgene	cl2cs
706	COBr₂	Carbonic dibromide	cobr2
707	BF₃	Borane, trifluoro-	bf3
708	BF₃^-	Borane, trifluoro- anion	bf3-
709	AlF₃	Aluminum trifluoride	alf3
710	AlF₂Cl	Aluminum chloride difluoride	alclf2
711	AlFCl₂	Aluminum dichloride fluoride	alcl2f
712	BCl₃⁺	Boron Trichloride cation	bcl3+
713	AlCl₃	Aluminum trichloride	alcl3
714	BBr₃	Boron tribromide	bbr3
715	AlBr₃	Aluminum Bromide	albr3
716	ClO₃	Chlorine trioxide	clo3
717	ClO₃^-	chlorate anion	clo3-
718	BrO₃^-	Bromate anion	bro3-
719	CF₃	Trifluoromethyl radical	cf3
720	CCl₃	Trichloromethyl radical	ccl3
721	CCl₃^-	Trichloromethyl anion	ccl3-
722	CCl₃⁺	Trichloromethyl cation	ccl3+
723	SiCl₃	trichlorosilyl radical	sicl3
724	SiCl₃⁺	trichlorosilyl cation	sicl3+
725	FOOF	Perfluoroperoxide	foof
726	F₂SO	Thionyl Fluoride	f2so
727	FSSF	Difluorodisulfane	fssf
728	S₂F₂	Thio-thionyl fluoride	s2f2
729	SOCl₂	thionyl chloride	socl2
730	SeOCl₂	selenium oxychloride	seocl2
731	NF₃^-	Nitrogen trifluoride anion	nf3-
732	NF₃⁺	Nitrogen trifluoride cation	nf3+
733	PF₃	Phosphorus trifluoride	pf3
734	AsF₃	Arsenic trifluoride	asf3
735	PCl₃	Phosphorus trichloride	pcl3
736	SbF₃	Antimony Trifluoride	sbf3
737	SbCl₃	Antimony Trichloride	sbcl3
738	PBr₃	Phosphorus tribromide	pbr3
739	AsBr₃	Arsenic tribromide	asbr3
740	NI₃	Nitrogen triiodide	ni3
741	PI₃	Phosphorus triiodide	pi3
742	ClSSCl	Disulfur dichloride	s2cl2
743	SF₃	Sulfur trifluoride	sf3
744	BrF₃	Bromine trifluoride	brf3
745	IF₃	iodone trifluoride	if3
746	CHF₂Cl	difluorochloromethane	chf2cl
747	CHFCl₂	fluorodichloromethane	chfcl2
748	CDCl₃	trichloromethane-d	cdcl3
749	CHCl₃	Chloroform	chcl3
750	SiHCl₃	Trichlorosilane	sihcl3
751	CHF₂I	difluoroiodomethane	chf2i
752	CHFClI	fluorochloroiodomethane	chfcli
753	CHCl₂I	dichloroiodomethane	chcl2i
754	CHClBr₂	Methane, dibromochloro-	chclbr2
755	CHBr₃	bromoform	chbr3
756	CHI₃	Iodoform	chi3
757	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
758	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
759	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
760	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
761	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
762	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
763	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
764	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
765	CH₃COF	Acetyl fluoride	ch3cof
766	CH₂ClCHO	chloroacetaldehyde	ch2clcho
767	CH₃COCl	Acetyl Chloride	ch3cocl
768	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
769	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
770	CH₂CFCH₃	2-fluoropropene	2fpro
771	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
772	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
773	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
774	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
775	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
776	CH₃CH₂CH₂Br	n-propyl bromide	prbr
777	CH₃CHBrCH₃	i-propyl bromide	iprbr
778	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
779	C₅H₅	cyclopentadienyl radical	c5h5
780	C₅H₅^-	cylopentadienyl anion	c5h5-
781	C₅H₆	1,3-Cyclopentadiene	c542927
782	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
783	C₅H₆	3-Penten-1-yne, (E)-	c2004695
784	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
785	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
786	C₅H₆	Cyclopropylacetylene	c6746947
787	C₅H₇	1,3-pentadienyl radical	pdyl
788	C₅H₇	cyclopentenyl radical	cpyl
789	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
790	C₅H₈	1,2-Pentadiene	c591957
791	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
792	C₅H₈	1,3-Pentadiene, (E)-	c2004708
793	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
794	C₅H₈	1,4-Pentadiene	c591935
795	C₅H₈	1-pentyne	a1pentyne
796	C₅H₈	2,3-Pentadiene	c591968
797	C₅H₈	Cyclobutane, methylene-	c1120565
798	C₅H₈	Cyclopentene	c142290
799	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
800	C₅H₁₀	1-Butene, 2-methyl-	c563462
801	C₅H₁₀	2-Butene, 2-methyl-	c513359
802	C₅H₁₀	2-Pentene, (E)-	c646048
803	C₅H₁₀	2-Pentene, (Z)-	c627203
804	C₅H₁₀	Cyclopentane	c287923
805	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
806	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
807	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
808	C₅H₁₂	Butane, 2-methyl-	buta2
809	C₅H₁₂	Pentane	pentane
810	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
811	Si(CH₃)₄	tetramethylsilane	tms
812	N₂O₃	Dinitrogen trioxide	n2o3
813	C₃H₂N₂	Malononitrile	c3h2n2
814	C₃H₃N₂	imidazolyl radical	im
815	C₃H₃N₂^-	imidizolyl anion	im-
816	C₂H₃N₃	1H-1,2,4-Triazole	c288880
817	C₄H₄N	pyrrolide radical	c4h4n
818	C₄H₄N^-	pyrrolide anion	c4h4n-
819	C₃H₄N₂	1H-Pyrazole	1hpyraz
820	C₄H₅N	(E)-2-Butenenitrile	c627269
821	C₄H₅N	(Z)-2-Butenenitrile	c1190767
822	C₄H₅N	2H-pyrrole	pyrrole2
823	C₄H₅N	3H-pyrrole	pyrrole3
824	C₄H₅N	Cyclopropanecarbonitrile	c5500210
825	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
826	C₃H₆N₂	3-Aminopropionitrile	c151188
827	C₅H₈	Bicyclo[2.1.0]pentane	c185944
828	C₅H₈	Spiropentane	c157404
829	C₄H₉N	Cyclobutylamine	cbam
830	C₄H₉N	Pyrrolidine	pyrrolidine
831	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
832	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
833	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
834	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
835	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
836	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
837	C₃O₂⁺	Carbon suboxide cation	c3o2+
838	CaCO₃	Calcium Carbonate	caco3
839	ONONO	Nitrosyl nitrite	onono
840	PO₄^---	phosphate	po4---
841	SO₄^--	sulfate	so4--
842	HOONO₂	peroxy nitric acid	hoono2
843	HSO₄^-	bisulfate anion	hso4-
844	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
845	C₃H₂O₂	Propiolic acid	c3h2o2
846	CHOCOOH	oxo acetic acid	oaa
847	H₂SO₄	Sulfuric acid	h2so4
848	H₂SeO₄	Selenic acid	h2seo4
849	C₃H₃NO	Isoxazole	isox
850	C₃H₃NO	Oxazole	oxazole
851	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
852	CH₃NO₃	Methyl nitrate	ch3no3
853	H₃PO₄	Phosphoric Acid	h3po4
854	C₄H₄O	Furan	furan
855	C₄H₄O⁺	Furan cation	furan+
856	C₄H₄S	Thiophene	furans
857	C₃H₄O₂	β–Propiolactone	beta
858	C₃H₄O₂	2-Propenoic acid	propenoic2
859	C₃H₄O₂	Methyl glyoxal	megly
860	C₃H₄O₂	propanedial	propanedial
861	C₃H₄O₂	propenalol	propenalol
862	HOCHCCHOH	allenediol	aldiol
863	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
864	C₂H₄O₃	trioxolane124	triox
865	HOCH₂COOH	Hydroxyacetic acid	hac
866	CH₂CHCONH₂	Acrylamide	c79061
867	CH₅N₃S	Hydrazinecarbothioamide	c79196
868	H₂NCH₂COOH	Glycine	glycine
869	C₄H₆O	cis-2-butenal	butenal2c
870	C₄H₆O	Cyclobutanone	cbutone
871	C₄H₆O	Furan, 2,3-dihydro-	furan23h
872	C₄H₆O	Furan, 2,5-dihydro-	furan25h
873	CH₂CHOCHCH₂	Vinyl ether	vinylether
874	CHOCHCHCH₃	2-Butenal	butenal2
875	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
876	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
877	C₂H₆N₂O	Urea, methyl-	c598505
878	C₃H₆O₂	1,3-Dioxolane	dioxolane
879	CH₃CH₂COOH	Propanoic Acid	propanoic
880	CH₃COOCH₃	methyl acetate	aame
881	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
882	C₃H₇NO	dimethylformamide	dmf
883	C₃H₇NO	Propanamide	propanam
884	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
885	C₄H₈O	Cyclobutanol	c2919235
886	C₄H₈O	Furan, tetrahydro-	thf
887	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
888	CH₃COCH₂CH₃	2-Butanone	buta2one
889	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
890	CHOCH₂CH₂CH₃	Butanal	butanal
891	C₃H₈O₂	1,3-Propanediol	c504632
892	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
893	C₃H₈O₂	Methane, dimethoxy-	c109875
894	C₃H₈O₂	Propylene glycol	c57556
895	C₃H₈S₂	1,3-Propanedithiol	c109808
896	C₄H₁₀O	1-Butanol	butanol1
897	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
898	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
899	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
900	C₄H₁₀O	Ethoxy ethane	etoet
901	C₄H₁₀O	Propane, 2-methoxy-	c598538
902	C₄H₁₀O⁺	1-Butanol cation	butanol1+
903	C₂H₅SC₂H₅	Diethyl sulfide	etset
904	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
905	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
906	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
907	FNO₃	Fluorine nitrate	fno3
908	ClONO₂	Chlorine nitrate	clono2
909	TiCl₄	Titanium tetrachloride	ticl4
910	ClO₄^-	perchlorate anion	clo4-
911	BF₄^-	tetrafluoroboron anion	bf4-
912	ClFO₃	Perchloryl fluoride	clfo3
913	SO₂F₂	Sulfuryl fluoride	so2f2
914	SO₂Cl₂	Sulfuryl chloride	so2cl2
915	F₃NO	Nitrogen trifluoride oxide	f3no
916	F₃PO	Phosphoryl fluoride	pf3o
917	Cl₃PO	Phosphoryl chloride	pcl3o
918	CF₄	Carbon tetrafluoride	cf4
919	SiF₄	Silicon tetrafluoride	sif4
920	CFCl₃	Trichloromonofluoromethane	cfcl3
921	CCl₄	Carbon tetrachloride	ccl4
922	CCl₄⁺	Carbon tetrachloride cation	ccl4+
923	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
924	SiCl₄	Silane, tetrachloro-	sicl4
925	CF₃I	trifluoroiodomethane	cf3i
926	CBrCl₃	Methane, bromotrichloro-	cbrcl3
927	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
928	GeCl₄	Germanium Tetrachloride	gecl4
929	CCl₃I	trichloroiodomethane	ccl3i
930	CFClBrI	fluorochlorobromoiodomethane	cfclbri
931	CF₂I₂	difluorodiiodomethane	cf2i2
932	CCl₂I₂	dichlorodiiodomethane	ccl2i2
933	CBr₃I	tribromoiododmethane	cbr3i
934	GeBr₄	Germanium tetrabromide	gebr4
935	CI₄	tetraiodomethane	ci4
936	SiI₄	silicon tetraiodide	sii4
937	SCl₄	Sulfur tetrachloride	scl4
938	C₂HF₃	Trifluoroethylene	c2hf3
939	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
940	CHClCCl₂	Trichloroethylene	chclccl2
941	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
942	HClO₄	perchloric acid	hclo4
943	HSO₃F	Fluorosulfonic acid	hso3f
944	CF₃OH	trifluoromethanol	cf3oh
945	CHClCCHCl	1,3-dichloroallene	chclcchcl
946	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
947	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
948	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
949	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
950	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
951	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
952	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
953	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
954	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
955	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
956	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
957	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
958	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
959	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
960	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
961	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
962	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
963	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
964	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
965	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
966	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
967	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
968	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
969	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
970	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
971	C₄H₉F	1-fluorobutane	butaf1
972	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
973	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
974	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
975	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
976	XeF₄	Xenon tetrafluoride	xef4
977	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
978	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
979	C₆H₄	Benzyne	benzyne
980	C₆H₅	phenyl	phenyl
981	C₆H₅^-	phenyl anion	phenyl-
982	C₆H₆	2,4-Hexadiyne	hexadiyne
983	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
984	C₆H₆	Benzene	benzene
985	C₆H₆	Trimethylenecycopropane	tmcp
986	C₆H₆⁺	Benzene cation	c6h6+
987	C₆H₈	(E)-hexa-1,3,5-triene	c821078
988	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
989	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
990	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
991	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
992	C₆H₈	3-Methylenecyclopentene	c930267
993	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
994	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
995	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
996	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
997	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
998	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
999	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1000	C₆H₁₀	1,5-Hexadiene	c592427
1001	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1002	C₆H₁₀	1-Hexyne	hexyne1
1003	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1004	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1005	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1006	C₆H₁₀	2-Hexyne	c764352
1007	C₆H₁₀	cyclohexene	cyclohexene
1008	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1009	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1010	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1011	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1012	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1013	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1014	C₆H₁₂	(E)-2-Hexene	e2hexene
1015	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1016	C₆H₁₂	(E)-hex-3-ene	e3hexene
1017	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1018	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1019	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1020	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1021	C₆H₁₂	3-methylenepentane	c760214
1022	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1023	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1024	C₆H₁₂	Cyclohexane	cyclohexane
1025	C₆H₁₂	Cyclopentane, methyl-	c96377
1026	C₆H₁₂	Ethylcyclobutane	c4806615
1027	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1028	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1029	C₆H₁₄	Hexane	hexane
1030	C₆H₁₄	Pentane, 2-methyl-	penta2
1031	C₆H₁₄	Pentane, 3-methyl-	penta3
1032	C₄N₂	2-Butynedinitrile	c4n2
1033	C₂H₂N₄	sym-tetrazine	ttz
1034	C₃H₃N₃	1,3,5-Triazine	triazine135
1035	CH₃N₅	5-Aminotetrazole	c4418615
1036	C₄H₄N₂	1,3-Diazine	diazine13
1037	C₄H₄N₂	Pyrazine	pyrazine
1038	C₄H₄N₂	Pyridazine	pyridazine
1039	C₄H₄N₂	Succinonitrile	c110612
1040	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1041	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1042	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1043	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1044	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1045	C₅H₅N	Pyridine	pyridine
1046	B₃N₃H₆	borazine	borazine
1047	C₆H₆	Fulvene	fulvene
1048	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1049	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1050	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1051	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1052	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1053	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1054	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1055	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1056	C₅H₉N	Pentanenitrile	c110598
1057	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1058	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1059	C₅H₁₁N	Cyclopentanamine	cypentam
1060	C₅H₁₁N	Piperidine	piper
1061	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1062	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1063	Li₂CO₃	Lithium Carbonate	li2co3
1064	Na₂CO₃	Sodium Carbonate	na2co3
1065	C₂O₄^--	oxalate anion	c2o4
1066	N₂O₄	Dinitrogen tetroxide	n2o4
1067	C₂H₃NO₃	Oxamic acid	oxamic
1068	C₄H₄O₂	2(5H)-Furanone	furanone
1069	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1070	C₂H₄N₂O₂	Oxalamide	oxalamide
1071	C₂H₄CO₃	Ethylene carbonate	etco3
1072	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1073	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1074	C₂H₄O₄	Formic acid dimer	fadimer
1075	C₄H₅NO	3-Methylisoxazole	isox3m
1076	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1077	C₄H₅NS	4-Methylthiazole	c693958
1078	C₅H₆O	2-methylfuran	furan2m
1079	C₅H₆O	3-Methylfuran	furan3m
1080	C₅H₆S	Thiophene, 2-methyl-	c554143
1081	C₅H₆S	Thiophene, 3-methyl-	c616444
1082	C₄H₆O₂	γ–Butyrolactone	c96480
1083	C₄H₆O₂	2,3-Butanedione	c431038
1084	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1085	C₄H₆O₂	Crotonic Acid	crot
1086	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1087	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1088	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1089	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1090	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1091	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1092	C₄H₆OS	Vinyl sulfoxide	c1115157
1093	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1094	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1095	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1096	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1097	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1098	C₄H₇NO	2-Pyrrolidinone	c616455
1099	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1100	C₄H₇NO	Methacrylamide	c79390
1101	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1102	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1103	C₃H₇ONO	Propyl nitrite	prono
1104	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1105	CH₃CH(NH₂)COOH	Alanine	alanine
1106	CH₃NHCH₂COOH	Sarcosine	sarcosine
1107	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1108	NH₂COOC₂H₅	Urethane	urethane
1109	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1110	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1111	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1112	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1113	C₄H₈O₂	1,3-Dioxane	dioxan13
1114	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1115	C₄H₈O₂	1,4-Dioxane	dioxan14
1116	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1117	C₄H₈OS	s-Ethyl thioacetate	c625605
1118	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1119	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1120	C₄H₉NO	Butanamide	c541355
1121	C₄H₉NO	Propanamide, 2-methyl-	c563837
1122	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1123	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1124	C₅H₁₀O	2-Pentanone	mpk
1125	C₅H₁₀O	Cyclopentanol	c96413
1126	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1127	C₅H₁₀O	Pentanal	pal
1128	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1129	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1130	C₅H₁₀S	Cyclopentanethiol	c1679078
1131	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1132	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1133	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1134	C₄H₁₀O₂	1,3-Butanediol	budiol13
1135	C₄H₁₀O₂	1,4-Butanediol	budiol14
1136	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1137	C₄H₁₀OS	Diethyl sulfoxide	c70291
1138	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1139	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1140	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1141	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1142	C₅H₁₂O	1-Pentanol	pentanol1
1143	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1144	C₅H₁₂O	2-Pentanol	peol2
1145	C₅H₁₂O	3-Pentanol	pentan3ol
1146	C₅H₁₂O	Butane, 1-methoxy-	meobu
1147	C₅H₁₂O	Propane, 1-ethoxy-	proet
1148	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1149	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1150	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1151	C₅H₁₂S	1-Pentanethiol	c110667
1152	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1153	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1154	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1155	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1156	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1157	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1158	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1159	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1160	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1161	B₂F₄	Diboron tetrafluoride	b2f4
1162	C₂F₄	Tetrafluoroethylene	c2f4
1163	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1164	C₂FCl₃	fluorotrichloroethene	c2fcl3
1165	C₂Cl₄	Tetrachloroethylene	c2cl4
1166	PF₅	Phosphorus pentafluoride	pf5
1167	AsF₅	Arsenic pentafluoride	asf5
1168	PCl₅	Phosphorus pentachloride	pcl5
1169	SF₅	Sulfur pentafluoride	sf5
1170	SbCl₅	Antimony pentachloride	sbcl5
1171	BrF₅	bromine pentafluoride	brf5
1172	ClF₅	chlorinepentafluoride	clf5
1173	IF₅	pentafluoroiodine	if5
1174	CF₃CHO	trifluoroacetaldehyde	cf3cho
1175	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1176	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1177	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1178	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1179	CF₃COOH	trifluoroacetic acid	cf3cooh
1180	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1181	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1182	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1183	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1184	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1185	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1186	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1187	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1188	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1189	C₆H₅CH₂	benzyl radical	benzyl
1190	C₆H₅CH₃	toluene	toluene
1191	C₇H₈	cycloheptatriene	cht
1192	C₇H₈	Norbornadiene	norbor
1193	C₇H₈	Quadricyclane	qucy
1194	C₇H₁₂	Norbornane	nor
1195	C₇H₁₄	cycloheptane	c7h14
1196	C₇H₁₆	2-methylhexane	2mhex
1197	C₇H₁₆	3-methylhexane	hex3m
1198	C₇H₁₆	heptane	heptane
1199	C₆H₇N	2-Methylpyridine	mp
1200	C₆H₅NH₂	aniline	aniline
1201	C₆H₁₃N	2-Methylpiperidine	pip2m
1202	C₆H₁₃N	cyclohexanamine	cham
1203	C₆H₁₅N	triethylamine	tea
1204	N₂O₅	Dinitrogen pentoxide	n2o5
1205	C₄H₂O₃	Maleic Anhydride	malan
1206	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1207	C₅H₄O₂	furfural	furfural
1208	C₆H₅O	phenoxy radical	phenoxy
1209	C₅H₅NO	2(1H)-Pyridinone	c72762006
1210	C₅H₅NO	2(3H)-Pyridinone	c9000048
1211	C₅H₅NO	2(5H)-Pyridinone	c9000037
1212	C₅H₅NO	2-Pyridinol	c109104
1213	C₅H₅NO	3(2H)-Pyridinone	c9000004
1214	C₅H₅NO	3(4H)-Pyridinone	c9000026
1215	C₅H₅NO	3(6H)-Pyridinone	c9000015
1216	C₅H₅NO	3-Pyridinol	c109002
1217	C₅H₅NO	4(1H)-Pryidinone	c9000060
1218	C₅H₅NO	4(3H)-Pryidinone	c9000059
1219	C₅H₅NO	4-Pyridinol	c626642
1220	C₆H₅OH	phenol	phenol
1221	C₆H₆O	2,4-Cyclohexadienone	c24599573
1222	C₆H₅SH	Benzenethiol	phsh
1223	HO₂CCHNH₂CH₂OH	Serine	serine
1224	C₄H₈O₂S	Sulfolane	sulfolane
1225	CH(C₂H₃)₃	trivinyl methane	tvm
1226	C₆H₁₀O	cyclohexanone	chexo
1227	C₆H₁₂O	hexanal	c6h12o
1228	C₆H₁₂O	Oxepane	oxepane
1229	C₃H₇OC₃H₇	di-n-propyl ether	propr
1230	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1231	SF₅Cl	sulfur chloropentafluoride	sf5cl
1232	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1233	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1234	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1235	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1236	C₆H₅F	Fluorobenzene	bzf
1237	C₆H₅Cl	chlorobenzene	bzcl
1238	C₆H₅Br	bromobenzene	bzbr
1239	C₈H₆	Calicene	calicene
1240	C₆H₅CCH	phenylacetylene	phac
1241	C₈H₆	benzocyclobutadiene	bcbd
1242	C₈H₆	Pentalene	pentalene
1243	C₆H₅CHCH₂	Styrene	styrene
1244	C₈H₈	cubane	cubane
1245	C₈H₈	cyclooctatetraene	cot
1246	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1247	CH₃C₆H₄CH₃	meta-xylene	mxylene
1248	CH₃C₆H₄CH₃	paraxylene	pxylene
1249	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1250	C₈H₁₆	cyclooctane	cyclooct
1251	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1252	C₈H₁₈	Octane	c8h18
1253	C₆H₅CN	phenyl cyanide	phcn
1254	C₆H₁₂N₂	Triethylenediamine	ted
1255	C₄O₄^--	squarate dianion	c4o4--
1256	S₈	Octasulfur	s8
1257	C₆H₄O₂	parabenzoquinone	pbq
1258	C₄H₄N₂O₂	Uracil	uracil
1259	C₆H₅CHO	benzaldehyde	benzal
1260	C₆H₅OCH₃	Anisole	anisole
1261	C₅H₉NO₂	Proline	proline
1262	C₆H₁₂O₂	Methyl pivalate	c598981
1263	C₆H₁₂O₂	Hexanoic acid	hexa
1264	C₄F₄	tetrafluorcyclobutadiene	c4f4
1265	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1266	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1267	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1268	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1269	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1270	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1271	C₂F₆	hexafluoroethane	c2f6
1272	IF₇	Iodine heptafluoride	if7
1273	C₆H₄F₂	metadifluorobenzene	mdfb
1274	C₆H₄F₂	orthodifluorobenzene	odfb
1275	C₆H₄F₂	1,4-difluorobenzene	pdfb
1276	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1277	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1278	C₉H₈	Indene	indene
1279	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1280	C₉H₁₂	n-propyl benzene	prbz
1281	C(CN)₄	tetracyanomethane	c5n4
1282	C₅H₄N₄	purine	purine
1283	C₈H₇N	Indole	indole
1284	C₃H₃N₃O₃	cyanuric acid	cyanuric
1285	C₆H₅NO₂	Nitrobenzene	c6h5no2
1286	C₆H₅COOH	benzoic acid	benzo
1287	CH₃COC₆H₅	acetophenone	acph
1288	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1289	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1290	C₁₀H₈	Azulene	azu
1291	C₁₀H₈	naphthalene	naph
1292	C₁₀H₁₆	adamantane	adamantane
1293	C₆N₄	Tetracyanoethylene	tcne
1294	C₆N₄^-	tetracyanoethylene anion	tcne-
1295	C₁₀H₂₂	Decane	decane
1296	C₄F₆	perfluorobutadiene	c4f6
1297	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1298	C₃F₈	perfluoropropane	c3f8
1299	Fe(CO)₅	Iron pentacarbonyl	ipc
1300	Fe(C₅H₅)₂	ferrocene	fecp2
1301	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1302	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1303	C₁₂H₈	Acenaphthylene	acenaph
1304	C₁₂H₁₀	biphenyl	biphenyl
1305	C₁₂H₁₀	Heptalene	heptalene
1306	C₆H₁₂O₆	Inositol	inositol
1307	C₆F₆	hexafluorobenzene	c6f6
1308	C₁₃H₁₀	Fluorene	fluorene
1309	C₁₄H₁₀	Anthracene	anth
1310	C₁₄H₁₀	Phenanthrene	phenanthrene
1311	C₁₄H₁₄	Bibenzyl	bibenzyl
1312	C₁₂H₁₀N₂	azobenzene	azobenzene
1313	C₁₆H₁₀	Pyrene	pyrene
1314	C₁₈H₁₂	Tetracene	tetracene
1315	C₁₉H₁₆	Triphenylmethane	tpm
1316	C₂₄H₁₂	Coronene	coronene
1317	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