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

List of which calculations are completed at B2PLYP /aug-cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	LiH	Lithium Hydride	¹Σ	C_∞v
14	LiH⁺	lithium hydride cation	²Σ	C_∞v
15	CuH	Copper monohydride	¹Σ	C_∞v
16	Be	Beryllium atom	¹S	K_h
17	Mg	Magnesium atom	¹S	K_h
18	BeH	beryllium monohydride	²Σ	C_∞v
19	MgH	magnesium monohydride	²Σ	C_∞v
20	TiH	Titanium monohydride	⁴Φ	C_∞v
21	ZnH⁺	Zinc, protonated
22	BeH₂⁺	Beryllium dihydride cation
23	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
24	B	Boron atom	²P	K_h
25	Al	Aluminum atom	²P	K_h
26	Al^-	Aluminum atom anion	³P	K_h
27	Al⁺	Aluminum atom cation	¹S	K_h
28	Sc	Scandium atom	²D	K_h
29	Sc⁺	Scandium cation	³D	K_h
30	Ga	Gallium atom	²P
31	Ga^-	Gallium atom anion	³P	O_h
32	Ga⁺	Gallium atom cation	¹S
33	BH	Boron monohydride	¹Σ	C_∞v
34	BH	Boron monohydride	³Π	C_∞v
35	ScH	Scandium monohydride	¹Σ	C_∞v
36	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
37	GaH	Gallium monohydride	¹Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₃⁺	boron trihydride cation	²B₂	C_2v
40	BH₃⁺	boron trihydride cation		C_2v
41	AlH₃	aluminum trihydride	¹A₁^'	D_3h
42	AlH₃^-	aluminum trihydride anion		C_3v
43	ScH₃	Scandium trihydride	¹A₁^'	D_3h
44	ScH₃	Scandium trihydride	¹A₁	C_3v
45	BH₄	borohydride	²B₂	C_2v
46	BH₄^-	borohydride anion	¹A₁	T_d
47	C	Carbon atom	³P₀	K_h
48	C^-	Carbon atom anion	²D	K_h
49	Si	Silicon atom	³P	K_h
50	Si	Silicon atom	¹S	K_h
51	Si^-	Silicon atom anion	⁴S	K_h
52	Ge	Germanium atom	³P	K_h
53	Ge^-	Germanium anion	⁴S	K_h
54	Ge⁺	Germanium cation	²P	K_h
55	CH	Methylidyne	²Π_1/2	C_∞v
56	SiH	Silylidyne	²Π	C_∞v
57	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
58	GeH	germylidene	²Π	C_∞v
59	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
60	CH₂	Methylene	³B₁	C_2v
61	CH₂	Methylene	³Σ_G	D_∞h
62	CH₂	Methylene	¹A₁	C_2v
63	CH₂^-	methylene anion	²B₁	C_2v
64	CH₂⁺	methylene cation	²A₁	C_2v
65	CH₂⁺	methylene cation	²Π	D_∞h
66	GeH₂	germylene	¹A₁	C_2v
67	CH₃	Methyl radical	²A₁	D_3h
68	CH₃^-	methyl anion	¹A₁	C_3v
69	CH₃⁺	methyl cation	¹A₁^'	D_3h
70	SiH₃	Silyl radical	²A₁	C_3v
71	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
72	GeH₃	Germyl radical	²A₁	C_3v
73	GeH₃⁺	germyl cation	¹A₁^'	D_3h
74	CH₄	Methane	¹A₁	T_d
75	CH₄^-	Methane anion	²A₁	T_d
76	CH₄^-	Methane anion	²A₁	C_3v
77	SiH₂D₂	silane-d2
78	SiH₄	Silane	¹A₁	T_d
79	GeH₄	Germane	¹A₁	T_d
80	SiH₅⁺	Silane, protonated
81	N	Nitrogen atom	⁴S	K_h
82	P	Phosphorus atom	⁴S	K_h
83	V	Vanadium atom	⁴F	K_h
84	V⁺	Vanadium atom cation	⁵D	K_h
85	As	Arsenic atomic	⁴S	K_h
86	As^-	Arsenic anion	³P	K_h
87	As⁺	Arsenic cation	³P	K_h
88	PH	phosphorus monohydride	³Σ^-	C_∞v
89	AsH	Arsenic monohydride	³Σ	C_∞v
90	NH₂	Amino radical	²B₁	C_2v
91	NH₂⁺	Amino cation	³B₁	C_2v
92	NH₂⁺	Amino cation	¹A₁	C_2v
93	NH₃	Ammonia	¹A₁	C_3v
94	NH₃^-	Ammonia anion	²A₁	C_3v
95	NH₃⁺	ammonia cation	²A₂^"	D_3h
96	PH₃	Phosphine	¹A₁	C_3v
97	PH₃⁺	Phosphine cation	²A₁	C_3v
98	AsH₃	Arsine	¹A₁	C_3v
99	AsH₃⁺	Arsine cation	²A₁	C_3v
100	AsH₄⁺	Arsonium
101	NH₄	Ammonium radical
102	NH₄⁺	ammonium cation	¹A₁	T_d
103	PH₄	Phosphoranyl radical
104	PH₄⁺	phosphonium cation
105	O	Oxygen atom	³S	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	DS	Mercapto-d	²Π	C_∞v
117	HS	Mercapto radical	²Π	C_∞v
118	HS^-	mercapto anion	¹Σ	C_∞v
119	HS⁺	sulfur monohydride cation	³Σ	C_∞v
120	CrH	Chromium hydride	⁶Σ	C_∞v
121	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
122	HSe	Selenium monohydride	²Π	C_∞v
123	HSe^-	selenium monohydride anion	¹Σ	C_∞v
124	HSe⁺	selenium monohydride cation	³Σ	C_∞v
125	D₂O	Deuterium oxide	¹A₁	C_2v
126	H₂O	Water	¹A₁	C_2v
127	H₂O^-	water anion	²A₁	C_2v
128	H₂O^-	water anion	²A^'	C_s
129	H₂O⁺	water cation	²B₁	C_2v
130	HDO	Water-d1	¹A₁	C_2v
131	H₂S	Hydrogen sulfide	¹A₁	C_2v
132	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
133	H₂Se	Hydrogen selenide	¹A₁	C_2v
134	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
135	H₃O⁺	hydronium cation	¹A₁	C_3v
136	H₃S⁺	Sulfonium cation	¹A₁	C_3v
137	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
138	F	Fluorine atom	²P	K_h
139	F^-	Fluorine atom anion	¹S	K_h
140	F⁺	Fluorine atom cation	³S	K_h
141	F⁺	Fluorine atom cation	¹D	K_h
142	Cl	Chlorine atom	²P	K_h
143	Cl^-	Chlorine atom anion	¹S	K_h
144	Cl⁺	Chlorine atom cation	³P	K_h
145	Cl⁺	Chlorine atom cation	¹D	K_h
146	Br	Bromine atom	²P	K_h
147	Br^-	Bromine atom anion	¹S	K_h
148	Br⁺	Bromine atom cation	³P	K_h
149	HF	Hydrogen fluoride	¹Σ	C_∞v
150	HF^-	hydrogen fluoride anion	²Σ	C_∞v
151	HF⁺	hydrogen fluoride cation	²Π	C_∞v
152	HCl	Hydrogen chloride	¹Σ	C_∞v
153	HCl^-	hydrogen chloride anion	²Σ	C_∞v
154	HCl⁺	hydrogen chloride cation	²Π	C_∞v
155	HBr	hydrogen bromide	¹Σ	C_∞v
156	HBr^-	hydrogen bromide anion	²Σ	C_∞v
157	HBr⁺	hydrogen bromide cation	²Π	C_∞v
158	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
159	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
160	Ne	Neon atom	¹S	K_h
161	Ne	Neon atom
162	Kr	Krypton atom	¹S	K_h
163	Kr⁺	Krypton cation	²P	K_h
164	HeLi⁺	Helium Lithium cation
165	NeH	neon hydrogen	²Σ	C_∞v
166	ArH⁺	Argon hydride cation	¹Σ	C_∞v
167	KrH⁺	Protonated Krypton	¹Σ	C_∞v
168	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
169	NaLi	lithium sodium	¹Σ	C_∞v
170	Na₂	Sodium diatomic	¹Σ_g	D_∞h
171	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
172	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
173	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
174	BeMg	Beryllium Magnesium	¹Σ	C_∞v
175	LiB	Lithium boride	³Π	C_∞v
176	LiAl	Lithium Aluminum
177	NaAl	Sodium aluminum	¹Σ	C_∞v
178	BeB	Beryllium monoboride	²Π	C_∞v
179	B₂	Boron diatomic	³Σ_g	D_∞h
180	B₂	Boron diatomic	¹Σ_g	D_∞h
181	B₂	Boron diatomic	⁵Σ_u	D_∞h
182	B₂⁺	Boron diatomic cation	²Π	D_∞h
183	BAl	Boron Aluminum	³Σ	C_∞v
184	BGa	Boron Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	³Σ	C_∞v
186	AlGa	Aluminum Gallium	¹Σ	C_∞v
187	Ga₂	Gallium diatomic	³P_iu
188	HBBH	Diborane(2)	³Σ_G	D_∞h
189	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
190	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
191	B₂H₆	Diborane	¹A_g	D_2h
192	B₂H₆⁺	Diborane cation
193	Al₂H₆	dialane	¹A_G	D_2h
194	Ga₂H₆	digallane	¹A_G	D_2h
195	BeC	Beryllium Carbide	³Σ^-	C_∞v
196	BeC	Beryllium Carbide
197	AlC	Aluminum carbide	⁴Σ	C_∞v
198	BSi	Boron silicide	⁴Σ	C_∞v
199	BSi	Boron silicide	²Σ	C_∞v
200	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
201	C₂	Carbon diatomic	³Σ_g^-
202	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
203	SiC	silicon monocarbide	³Σ	C_∞v
204	SiC	silicon monocarbide	¹Σ	C_∞v
205	SiGe	Silicon Germanium
206	C₂H	Ethynyl radical	²Σ	C_∞v
207	C₂H^-	Ethynyl anion	¹Σ	C_∞v
208	C₂H₂	Acetylene	¹Σ_g	D_∞h
209	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
210	C₂H₂⁺	acetylene cation
211	H₂CC^-	vinylidene anion
212	HCCH^-	acetylene anion
213	HCCH^-	acetylene anion
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	Si₂H₂	disilyne
218	CH₃Li	methyl lithium	¹A₁	C_3v
219	CH₂BH	methyleneborane	¹A₁	C_2v
220	C₂H₃	vinyl	²A^'	C_s
221	C₂H₃^-	vinyl anion	¹A^'	C_s
222	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
223	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
224	C₂H₄	Ethylene	¹A_g	D_2h
225	C₂H₄^-	Ethylene anion	²A_g	C_2h
226	C₂H₄⁺	Ethylene cation	²B₃	D₂
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	Si₂H₄	Disilene
230	CH₃BH₂	methylborane	¹A^'	C_s
231	C₂H₅	Ethyl radical	²A^'	C_s
232	C₂H₅^-	Ethyl anion	¹A^'	C_s
233	C₂H₆	Ethane	¹A_1g	D_3d
234	C₂H₆⁺	ethane cation	²A_g	C_i
235	CH₃SiH₃	methyl silane	¹A₁	C₃
236	Si₂H₆	disilane	¹E_u	D_3d
237	GeH₃CH₃	methyl germane	¹A₁	C_3v
238	LiN	Lithium Nitride	³Σ	C_∞v
239	LiP	Lithium monophosphide
240	LiP	Lithium monophosphide
241	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
242	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
243	MgN	Magnesium Nitride
244	MgN	Magnesium Nitride
245	BP	Boron monophosphide	³Π	C_∞v
246	BP	Boron monophosphide	¹Σ	C_∞v
247	AlP	Aluminum monophosphide	³Σ	C_∞v
248	AlP	Aluminum monophosphide	³Π	C_∞v
249	AlP	Aluminum monophosphide	¹Σ	C_∞v
250	GaP	Gallium monophosphide	³Σ	C_∞v
251	GaP	Gallium monophosphide	¹Σ	C_∞v
252	GaAs	Gallium arsenide	³Π
253	GaAs	Gallium arsenide	¹Σ
254	BN	boron nitride	³Π	C_∞v
255	BN	boron nitride	¹Σ	C_∞v
256	CN	Cyano radical	²Σ	C_∞v
257	CN^-	cyanide anion	¹Σ	C_∞v
258	SiP	Silicon monophosphide	²Π	C_∞v
259	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
260	N₂	Nitrogen diatomic
261	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
262	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
263	PN	Phosphorus mononitride	¹Σ	C_∞v
264	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
265	HNC	hydrogen isocyanide	¹Σ	C_∞v
266	HCN	Hydrogen cyanide	¹Σ	C_∞v
267	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
268	HNC⁺	hydrogen isocyanide cation
269	HCP	Phosphaethyne	¹Σ	C_∞v
270	HCP⁺	Phosphaethyne cation
271	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
272	LiNH₂	lithium amide
273	HBNH	Boranimine	¹Σ	C_∞v
274	H₂NN	Isodiazene
275	N₂H₂	(E)-diazene	¹A_g	C_2h
276	N₂H₂	(Z)-Diazene	¹A₁	C_2v
277	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
278	CH₂NH	Methanimine	¹A^'	C_s
279	CH₂NH⁺	Methanimine cation
280	CHNH₂	aminomethylene
281	CHNH₂⁺	Aminocarbene cation
282	CH₂PH	Phosphaethene	¹A^'	C_s
283	BH₂NH₂	Boranamine
284	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
285	N₂H₄	Hydrazine	¹A	C₂
286	N₂H₄⁺	hydrazine cation	²A_G	C_2h
287	CH₃NH₂	methyl amine	¹A^'	C_s
288	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
289	CH₃PH₂	Methyl phosphine	¹A^'	C_s
290	SiH₃NH₂	Silane, amino
291	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
292	BH₃PH₃	borane phosphine
293	BH₃NH₃	borane ammonia	¹A₁	C_3v
294	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
295	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
296	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
297	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
298	N₂H₇⁺	ammonia ammonium dimer
299	LiO	lithium oxide	²Σ	C_∞v
300	LiS	Lithium monosulfide	²Π	C_∞v
301	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
302	NaO	sodium monoxide	²Σ	C_∞v
303	NaS	Sodium sulfide	²Π	C_∞v
304	LiSe	Lithium monoselenide
305	BO	boron monoxide	²Σ	C_∞v
306	ScO	Scandium monoxide	²Σ	C_∞v
307	GaO	Gallium monoxide	²Σ	C_∞v
308	GaS	Gallium monosulfide
309	CO	Carbon monoxide	¹Σ	C_∞v
310	CO^-	carbon monoxide anion	²Π	C_∞v
311	CO⁺	carbon monoxide cation	²Σ	C_∞v
312	CS	carbon monosulfide	¹Σ	C_∞v
313	SiO	Silicon monoxide	¹Σ	C_∞v
314	SiS	silicon monosulfide	¹Σ	C_∞v
315	TiO	Titanium monoxide	³Δ	C_∞v
316	CSe	Carbon monoselenide	¹Σ	C_∞v
317	GeO	Germanium monoxide	¹Σ	C_∞v
318	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
319	GeS	Germanium monosulfide	¹Σ	C_∞v
320	SiSe	Silicon Monoselenide
321	SiSe⁺	Silicon Monoselenide cation
322	GeSe	Germanium monoselenide
323	NO	Nitric oxide	²Π	C_∞v
324	NO^-	nitric oxide anion	³Σ	C_∞v
325	NO⁺	nitric oxide cation	¹Σ	C_∞v
326	NS	Mononitrogen monosulfide	²Π	C_∞v
327	PO	Phosphorus monoxide	²Π	C_∞v
328	PS	phosphorus sulfide	²Σ	C_∞v
329	VO	Vanadium monoxide	⁴Σ^-
330	NSe	Nitrogen monoselenide	²Π	C_∞v
331	AsS	Arsenic monosulfide	²Π	C_∞v
332	PSe	Phosphorus monoselenide	²Π	C_∞v
333	AsSe	Arsenic monoselenide	²Π	C_∞v
334	O₂	Oxygen diatomic	³Σ_g	D_∞h
335	O₂^-	oxygen diatomic anion	²Π	D_∞h
336	O₂^--	dioxygen dianion
337	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
338	SO	Sulfur monoxide	³Σ	C_∞v
339	SO	Sulfur monoxide	¹Σ	C_∞v
340	SO⁺	sulfur monoxide cation	²Π	C_∞v
341	S₂	Sulfur diatomic	³Σ_g	D_∞h
342	SeO	Selenium monoxide	³Σ	C_∞v
343	Se₂	Selenium diatomic	³Σ_g	D_∞h
344	LiOH	lithium hydroxide	¹Σ	C_∞v
345	BeOH	beryllium monohydroxide	²A^'	C_s
346	BeOH	beryllium monohydroxide	²Σ	C_∞v
347	HBO	Boron hydride oxide	¹Σ	C_∞v
348	HBS	hydrogen boron sulfide	¹Σ	C_∞v
349	COH	Hydroxymethylidyne
350	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
351	HCO	Formyl radical	²A^'	C_s
352	HCO^-	formyl anion	¹A^'	C_s
353	HCO⁺	Formyl cation	¹Σ	C_∞v
354	HNO	Nitrosyl hydride	¹A^'	C_s
355	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
356	NOH	Hydroxyimidogen	³A^"	C_s
357	NOH⁺	O-protonated nitric oxide	²A^'	C_s
358	HO₂	Hydroperoxy radical	²A^"	C_s
359	HO₂⁺	Hydroperoxy cation	³A^"	C_s
360	HSO⁺	Sulfur Monoxide, S-protonated
361	SOH	Sulfur Hydroxide
362	SOH⁺	Sulfur Monoxide, protonated
363	H₂CO	Formaldehyde	¹A₁	C_2v
364	H₂CO^-	formaldehyde anion	²A^'	C_s
365	H₂CO^-	formaldehyde anion
366	H₂CO⁺	formaldehyde cation	²B₂	C_2v
367	H₂CS	Thioformaldehyde	¹A₁	C_2v
368	H₂CS^-	thioformaldehyde anion
369	H₂CS^-	thioformaldehyde anion
370	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
371	H₂CSe	Selenoformaldehyde
372	H₂NO	nitroxide	²B₁	C_2v
373	H₂NO	nitroxide	²A^'	C_s
374	H₂O₂	Hydrogen peroxide	¹A	C₂
375	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
376	H₂OO	water oxide
377	HOSH	hydrogen thioperoxide
378	H₂S₂	Disulfane	¹A	C₂
379	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
380	H₂Se₂	hydrogen diselenide
381	CH₂OH	Hydroxymethyl radical	²A	C₁
382	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
383	CH₃O^-	methoxy anion	¹A₁	C_3v
384	CH₃O⁺	Methoxy cation	³A₁	C_3v
385	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
386	NH₂OH	hydroxylamine	¹A^'	C_s
387	NH₂OH⁺	Hydroxylamine cation
388	NH₂SH	Thiohydroxylamine
389	NH₂SH	Thiohydroxylamine
390	NH₃S	sulfidoazane
391	CH₃OH	Methyl alcohol	¹A^'	C_s
392	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
393	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
394	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
395	CH₃SH	Methanethiol	¹A^'	C_s
396	CH₃SH⁺	Methanethiol cation	²A^"	C_s
397	SiH₃OH	silanol
398	CH₃SeH	Methane selenol	¹A^'	C_s
399	NH₂OH₂⁺	protonated hydroxylamine
400	NH₃OH⁺	N-protonated hydroxylamine
401	H₂OH₂O	water dimer	¹A^'	C_s
402	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
403	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
404	LiF	lithium fluoride	¹Σ	C_∞v
405	LiCl	lithium chloride	¹Σ	C_∞v
406	NaF	sodium fluoride	¹Σ	C_∞v
407	NaF⁺	sodium fluoride cation	²Σ	C_∞v
408	NaCl	Sodium Chloride	¹Σ	C_∞v
409	LiBr	Lithium Bromide	¹Σ	C_∞v
410	LiF⁺	lithium fluoride cation	²Π	C_∞v
411	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
412	TiCl	Titanium Monochloride	⁴Σ	C_∞v
413	ZnF	Zinc monofluoride	²Σ	C_∞v
414	BF	Boron monofluoride	¹Σ	C_∞v
415	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
416	AlCl	Aluminum monochloride	¹Σ	C_∞v
417	ScF	Scandium monofluoride	¹Σ	C_∞v
418	GaF	Gallium monofluoride	¹Σ	C_∞v
419	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
420	AlBr	Aluminum monobromide
421	GaCl	Gallium monochloride	¹Σ_G	C_∞v
422	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
423	GaBr	Gallium monobromide
424	CF	Fluoromethylidyne	²Π	C_∞v
425	SiF	silicon monofluoride	²Π	C_∞v
426	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
427	SiCl	Clorosilylidyne	²Π	C_∞v
428	CBr	Carbon monobromide	²Π	C_∞v
429	GeF	Germanium monofluoride	²Π	C_∞v
430	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
431	GeCl	Germanium monochloride	²Π	C_∞v
432	GeCl⁺	Germanium monochloride cation
433	SiBr	Silicon monobromide	²Π	C_∞v
434	SiBr⁺	Silicon monobromide cation
435	NCl	nitrogen monochloride	³Σ	C_∞v
436	AsF	Arsenic monofluoride	³Σ	C_∞v
437	AsCl	Arsenic monochloride	³Σ	C_∞v
438	PBr	Phosphorus monobromide
439	FO	Oxygen monofluoride	²Π	C_∞v
440	ClO	Monochlorine monoxide	²Π	C_∞v
441	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
442	SF	Monosulfur monofluoride	²Π	C_∞v
443	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
444	SCl	sulfur monochloride	²Π	C_∞v
445	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
446	BrO	Bromine monoxide	²Π	C_∞v
447	BrO⁺	Bromine monoxide cation
448	SeF	Selenium monofluoride	²Π	C_∞v
449	SBr	Sulfur monobromide radical
450	SBr⁺	Sulfur monobromide cation
451	SeCl	Selenium monochloride	²Π	C_∞v
452	SeBr	Selenium monobromide
453	BrCl	Bromine monochloride	¹Σ	C_∞v
454	F₂	Fluorine diatomic	¹Σ_g	D_∞h
455	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
456	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
457	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
458	ClF⁺	clorine monofluoride cation	²Π	C_∞v
459	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
460	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
461	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
462	BrF	Bromine monofluoride	¹Σ	C_∞v
463	Br₂	Bromine diatomic	¹Σ_g	D_∞h
464	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
465	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
466	HCF	Fluoromethylene	¹A^'	C_s
467	HCF	Fluoromethylene	³A^"	C_s
468	HSiF	fluorosilylene
469	HSiCl	Chlorosilylene
470	HSiBr	monobromosilylene
471	HOF	Hypofluorous acid	¹A^'	C_s
472	HOCl	hypochlorous acid	¹A^'	C_s
473	HOCl⁺	hypochlorous acid cation
474	HOBr	Hypobromous acid	¹A^'	C_s
475	F₂H⁺	Fluorine, protonated	¹A^'	C_s
476	ClFH⁺	Chlorine fluoride, F-protonated
477	FClH⁺	Chlorine fluoride, Cl-protonated
478	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
479	CH₂Br	bromomethyl radical
480	CH₂F	fluoromethyl radical	²A	C_s
481	CH₂F⁺	fluoromethyl cation
482	CH₂Cl⁺	chloromethyl cation
483	CH₂Cl	chloromethyl radical	²A^'	C_s
484	CH₂Cl	chloromethyl radical	²B₁	C_2v
485	NH₂F	monofluoroamine	¹A^'	C_s
486	NH₂Cl	chloramine	¹A^'	C_s
487	CH₃F⁺	methyl fluoride cation
488	CD₃F	methylfluoride-d3	¹A₁	C_3v
489	CH₃F	Methyl fluoride	¹A₁	C_3v
490	CH₃Cl	Methyl chloride	¹A₁	C_3v
491	CH₃Cl⁺	Methyl chloride cation
492	SiH₃F	monofluorosilane	¹A₁	C_3v
493	SiH₃Cl	chlorosilane	¹A₁	C₁
494	CH₃Br	methyl bromide	¹A₁	C_3v
495	GeH₃F	monofluorogermane
496	GeH₃Cl	monochlorogermane
497	SiH₃Br	bromosilane	¹A₁	C_3v
498	NH₃Cl⁺	protonated monochloroammonia
499	CH₃ClH⁺	methyl chloride, protonated
500	NH₄Cl	Ammonium chloride
501	LiNe⁺	Lithium Neon cation
502	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
503	Ar₂	Argon diatomic	¹S_g	D_∞h
504	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
505	Li₃	Lithium trimer	²B₂	C_2v
506	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
507	C₃	carbon trimer	¹Σ_g	D_∞h
508	C₃	carbon trimer	¹A₁	C_2v
509	SiC₂	Silicon dicarbide
510	C₃H₃	cyclopropenyl radical	²A^'	C_s
511	C₃H₄	cyclopropene	¹A₁	C_2v
512	CH₂CCH₂	allene	¹A₁	D_2d
513	CH₃CCH	propyne	¹A^'	C_3v
514	C₃H₅	Allyl radical	²A₂	C_2v
515	C₃H₅	Allyl radical	²A^"	C_s
516	C₃H₆	Cyclopropane	¹A₁^'	D_3h
517	CH₂CHCH₃	Propene	¹A^'	C_s
518	C₃H₇	n-Propyl radical	²A^"	C₁
519	C₃H₇⁺	cyclopropane, protonated
520	CH₃CHCH₃	Isopropyl radical	²A	C₂
521	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
522	C₃H₈	Propane	¹A₁	C_2v
523	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
524	Si₃H₈	trisilane
525	LiCN	lithium cyanide	¹Σ	C*V LiCN
526	LiCN	lithium cyanide	¹A^'	C_s
527	LiCN	lithium cyanide	¹Σ	C*V LiNC
528	NaCN	Sodium Cyanide	¹Σ	C_∞v
529	NaCN	Sodium Cyanide	¹A	C_s
530	NaCN	Sodium Cyanide	¹Σ	C_∞v
531	ZnCN	Zinc monocyanide	²Σ	C_∞v
532	ZnNC	Zinc isocyanide	²Σ	C_∞v
533	AlCN	Aluminum monocyanide
534	AlNC	Aluminum isocyanide
535	CNN	Diazocarbene
536	N₃	azide radical	²Π_g	D_∞h
537	N₃⁺	azide cation	³Σ_g	D_∞h
538	N₃⁺	azide cation	³Σ	C_∞v
539	HCCN	cyanomethylene	³A^"	C_s
540	HCCN	cyanomethylene	³Σ	C_∞v
541	HCCN	cyanomethylene
542	HN₃	hydrogen azide	¹A^'	C_s
543	HN₃⁺	Hydrazoic acid cation
544	HNCNH	diiminomethane	¹A	C₂
545	CH₂N₂	diazirine	¹A₁	C_2v
546	CH₂NN	diazomethane	¹A₁	C_2v
547	NH₂CN	cyanamide	¹A^'	C_s
548	NH₂CN	cyanamide	¹A₁	C_2v
549	HNNNH⁺	1,2-Triazadienium
550	NH₂NN⁺	hydrazoic acid, protonated
551	CH₃CN	Acetonitrile	¹A₁	C_3v
552	CH₃CN^-	acetonitrile anion	²E	C_3v
553	CH₃CN^-	acetonitrile anion	²A^'	C_s
554	CH₃NC	methyl isocyanide	¹A₁	C_3v
555	CHNCH₂	2H-Azirine
556	CHNHCH	1H-Azirine
557	H₂CCNH	Ethenimine
558	H₂CNCH	methyleneaminomethylene
559	HCCNH₂	Ethynamine
560	HCNCH₂⁺	2H-Azirine cation
561	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
562	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
563	NH₂CNH⁺	cyanamide, cn protonated
564	NH₃CN⁺	cyanamide, amine protonated
565	CH₂CHNH	vinylazine	²A^"	CS cis
566	CH₂CHNH	vinylazine	²A^"	CS trans
567	NH₂BHNH₂	diaminoborane
568	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
569	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
570	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
571	CH₃CH₂NH₂	Ethylamine
572	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
573	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
574	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
575	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
576	Li₂O	dilithium oxide	¹Σ_g	D_∞h
577	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
578	Li₂S	dilithium sulfide	¹A₁	C_2v
579	Na₂O	disodium monoxide	¹Σ_g	Linear
580	Na₂O	disodium monoxide	¹A₁	C_2v
581	Na₂S	Sodium sulfide
582	Na₂S	Sodium sulfide
583	LiO₂	Lithium dioxide
584	NaO₂	Sodium superoxide
585	CCO	Dicarbon monoxide	³Σ	C_∞v
586	CCO	Dicarbon monoxide	¹Π	C_∞v
587	NCO	isocyanato radical	²Π	C_∞v
588	N₂O	Nitrous oxide	¹Σ	C_∞v
589	N₂O^-	Nitrous oxide anion	²A^'	C_s
590	CO₂	Carbon dioxide	¹Σ_g	D_∞h
591	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
592	OCS	Carbonyl sulfide	¹Σ	C_∞v
593	CS₂	Carbon disulfide	¹Σ_g	D_∞h
594	CS₂^-	Carbon disulfide anion	²A₁	C_2v
595	TiO₂	Titanium dioxide	¹A₁	C_2v
596	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
597	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
598	OCSe	Carbonyl selenide	¹Σ	C_∞v
599	SCSe	Carbon sulfide selenide
600	CSe₂	Carbon diselenide	¹A₁	D_∞h
601	NO₂	Nitrogen dioxide	²A₁	C_2v
602	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
603	NSO	sulfinyl amidogen
604	SNO	Nitrogen oxide sulfide
605	O₃	Ozone	¹A₁	C_s
606	SO₂	Sulfur dioxide	¹A₁	C_2v
607	SSO	Disulfur monoxide	¹A^'	C_s
608	S₃	Sulfur trimer	¹A₁	C_2v
609	S₃	Sulfur trimer
610	S₃⁺	Sulfur trimer cation	²B₂	C_2v
611	SeO₂	Selenium dioxide	¹A₁	C_2v
612	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
613	HCCO	ketenyl radical	²Π	C_∞v
614	HCCO	ketenyl radical	²A^"	C_s
615	HCNO	fulminic acid	¹Σ	C_∞v
616	HCNO	fulminic acid	¹A^'	C_s
617	HNCS	Isothiocyanic acid
618	HSCN	thiocyanic acid	¹A^'	C_s
619	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
620	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
621	HOCO	Hydrocarboxyl radical	¹A^'	cis
622	HOCO	Hydrocarboxyl radical	¹A^'	trans
623	O₃H⁺	protonated ozone	¹A^'	C_s
624	O₃H⁺	protonated ozone
625	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
626	C₂H₂O	Oxirene	¹A₁	C_2v
627	CH₂CO	Ketene	¹A₁	C_2v
628	CH₂CS	Thioketene
629	Be(OH)₂	Beryllium hydroxide
630	NH₂NO	Nitrosamide	¹A	C₁
631	CH₂O₂	Dioxirane	¹A₁	C_2v
632	H₂COO	Dioxymethyl radical	²A^'	C_s
633	H₂COO⁺	dioxymethyl cation	²A^'	C_s
634	HCOOH	Formic acid	¹A^'	C_s
635	HCOOH	Formic acid
636	HSSSH	trisulfane	¹A	C₂
637	HSSSH	trisulfane	¹A^'	C_s
638	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
639	BH₃CO	Borane carbonyl	¹A₁	C_3v
640	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
641	CH₂COH⁺	ketene, protonated
642	CH₂NOH	formaldoxime	¹A^'	C_s
643	CH₃NO	nitrosomethane	¹A^'	C_s
644	CHONH₂	formamide	¹A^'	Planar
645	CHONH₂	formamide	¹A	Non-Planar
646	CNOH₃	1,2-oxaziridine	¹A	C₁
647	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
648	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
649	CHSNH₂	thioformamide
650	NHCHSH	Methanimidothioic acid
651	C₂H₄O	Ethylene oxide	¹A₁	C_2v
652	C₂H₄O⁺	ethylene oxide cation
653	CH₃CHO	Acetaldehyde	¹A^'	C_s
654	CH₃CHO⁺	acetaldehyde cation
655	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
656	C₂H₄S	Thiirane	¹A₁	C_2v
657	CH₂CHSH	Ethenethiol
658	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
659	NH₂CHOH⁺	Formamide, O-protonated
660	CH₃SSH	Hydrogen methyl disulfide
661	HSCH₂SH	Methanedithiol
662	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
663	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
664	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
665	NH₂CH₂OH	aminomethanol
666	CH₃CH₂OH	Ethanol	¹A^'	C_s
667	CH₃CH₂OH	Ethanol
668	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
669	CH₃CH₂SH	ethanethiol	¹A^'	C_s
670	CH₃CH₂SH	ethanethiol	¹A	C₁
671	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
672	CH₃SCH₃⁺	dimethyl sulfide cation
673	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
674	CuF₂	Copper difluoride	²Π_g	D_∞h
675	CNF	iso cyanogen fluoride	¹Σ	C_∞v
676	FCN	Cyanogen fluoride	¹Σ	C_∞v
677	ClCN	chlorocyanogen	¹Σ	C_∞v
678	BrCN	Cyanogen bromide	¹Σ	C_∞v
679	FBO	Boron monofluoride monoxide
680	BeBr₂	Beryllium bromide
681	FCO	Carbonyl fluoride	²A^'	C_s
682	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
683	ClCO	carbonyl monochloride	²A^'	C_s
684	BF₂	Boron difluoride radical	²A₁	C_2v
685	FNO	Nitrosyl fluoride	¹A^'	C_s
686	ClNO	Nitrosyl chloride	¹A^'	C_s
687	FNS	Thionitrosyl fluoride	¹A^'	C_s
688	FSN	Thiazyl fluoride	¹A^'	C_s
689	OPCl	Phosphorus oxychloride
690	CF₂	Difluoromethylene	¹A₁	D_∞h
691	CFCl	chlorofluoromethylene	¹A^'	C_s
692	SiF₂	Silicon difluoride	¹A₁	C_2v
693	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
694	GeF₂	Germanium difluoride	¹A₁	C_2v
695	GeCl₂	Germanium dichloride	¹A₁	C_2v
696	CBr₂	dibromomethylene	¹A₁	C_2v
697	CBr₂	dibromomethylene	³B₁	C_2v
698	FOO⁺	Fluorine dioxide cation
699	OClO	Chlorine dioxide	²B₁	D_∞h
700	OClO^-	Chlorine dioxide anion	¹A^'	C_s
701	ClSO	Sulfur chloride oxide	²A^"	C_s
702	BrOO	Bromine dioxide
703	OBrO	Bromine dioxide radical	²B₁	C_2v
704	PF₂	Phosphorus difluoride
705	PF₂⁺	Phosphorus difluoride cation
706	FClO	chlorosyl fluoride	¹A^'	C_s
707	F₂O	Difluorine monoxide	¹A₁	C_2v
708	ClOF	Chlorine hypofluorite	¹A^'	C_s
709	SF₂	sulfur difluoride	¹A₁	C_2v
710	SCl₂	Sulfur dichloride	¹A₁	C_2v
711	SeF₂	Selenium difluoride
712	SeCl₂	Selenium Dichloride
713	SBr₂	Sulfur dibromide
714	SeBr₂	Selenium dibromide
715	Br₃^-	tribromide anion
716	SFCl	Sulfur chloride fluoride
717	HCCF	Fluoroacetylene	¹Σ	C_∞v
718	HCCCl	Chloroacetylene	¹Σ	C_∞v
719	HCCBr	bromoacetylene	¹Σ	C_∞v
720	HFCO	formyl fluoride	¹A^'	C_s
721	HFCO⁺	formyl fluoride cation	²A^'	C_s
722	CHCl₂	dichloromethyl radical	²B₁	C_2v
723	CHCl₂	dichloromethyl radical	²A^'	C_s
724	CHF₂	difluoromethyl radical	²A	C_s
725	CHF₂⁺	difluoromethyl cation
726	CHFCl	Chlorofluoromethyl radical
727	CHFCl⁺	Chlorofluoromethyl cation
728	CHCl₂⁺	dichloromethyl cation
729	CHBr₂	dibromomethyl radical
730	NHF₂	difluoramine
731	NHCl₂	dichloroamine
732	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
733	CH₂FCl	fluorochloromethane	¹A^'	C_s
734	SiH₂F₂	difluorosilane
735	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
736	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
737	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
738	CH₂Br₂	dibromomethane	¹A₁	C_2v
739	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
740	CH₃MgBr	Methyl Magnesium Bromide
741	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
742	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
743	C₂H₃Br	vinyl bromide	¹A^'	C_s
744	CH₂FOH	fluoromethanol
745	CH₃OCl	methyl hypochlorite	¹A^'	C_s
746	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
747	CHClCH₃	1-chloroethyl radical	²A	C₁
748	C₂H₅F	fluoroethane	¹A^'	C_s
749	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
750	C₂H₅Br	Ethyl bromide	¹A^'	C_s
751	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
752	C₄	Carbon tetramer	³Σ_g	D_∞h
753	C₄	Carbon tetramer
754	C₄H₂	Diacetylene	¹Σ_g	D_∞h
755	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
756	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
757	C₄H₄	Tetrahedrane
758	C₄H₆	1-Methylcyclopropene	¹A	C₁
759	C₄H₆	Cyclobutene	¹A₁	C_2v
760	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
761	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
762	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
763	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
764	C₄H₈	methylcyclopropane	¹A^'	C_s
765	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
766	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
767	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
768	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
769	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
770	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
771	Li₃N	trilithium nitride	¹A^'	D_3h
772	Li₃N	trilithium nitride	¹A₁	C_3v
773	C₂N₂	Cyanogen	¹Σ_g	D_∞h
774	As₄	Arsenic tetramer	¹A₁	T_d
775	HCCCN	Cyanoacetylene	¹Σ	C_∞v
776	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
777	H₂CNCN	cyanamide, methylene
778	HNCCNH	Ethenediimine
779	C₃H₃N	acrylonitrile	¹A^'	C_s
780	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
781	CH₃N₃	methyl azide	¹A^'	C_s
782	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
783	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
784	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
785	C₂H₅CN	ethyl cyanide	¹A^'	C_s
786	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
787	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
788	H₂NCHCHNH₂	diaminoethylene
789	C₃H₇N	Cyclopropylamine	¹A^'	C₁
790	CH₇N₃	triaminomethane
791	C₄H₈	cyclobutane	¹A₁	D_2d
792	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
793	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
794	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
795	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
796	N(SiH₃)₃	trisilylamine
797	(CH₃)₃NH⁺	protonated trimethyl amine
798	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
799	C₃O	Tricarbon monoxide	¹Σ	C_∞v
800	ONNO	NO dimer	¹A_g	trans C2H
801	ONNO	NO dimer	¹A₁	cis C2V
802	S₂N₂	Disulfur dinitride	¹A_G	D_2h
803	CS₃^--	Carbonotrithioate
804	NO₃^-	nitrate anion	¹A₁^'	D_3h
805	SO₃	Sulfur trioxide	¹A₁^'	D_3h
806	SO₃^--	Sulfate dianion
807	S₄	Sulfur tetramer
808	S₄	Sulfur tetramer
809	S₄	Sulfur tetramer
810	HNO₃	Nitric acid	¹A^'	C_s
811	NH₂NO₂	nitramide	¹A^'	C_s
812	C₃H₂O	Propadienal
813	C₃H₂O	Propadienal
814	C₂H₂O₂	Ethanedial	¹A_g	C_2h
815	H₂SO₃	Sulfurous acid	¹A^'	C_s
816	C₂H₃NO	Nitrosoethylene
817	CH₃NCO	methylisocyante
818	HOCH₂CN	cyanomethanol
819	HOCH₂CN	cyanomethanol
820	CH₃NO₂	Methane, nitro-	¹A^'	C_s
821	CH₃ONO	Methyl nitrite	¹A^'	C₁
822	CH₃ONO	Methyl nitrite
823	NH₂COOH	Carbamic acid	¹A^'	C_s
824	NH₂COOH	Carbamic acid	¹A	C₁
825	H₃AlO₃	Aluminum hydroxide
826	C₃H₄O	Cyclopropanone	¹A₁	C_2v
827	CH₂CHCHO	Acrolein	¹A^'	C_s
828	CH₂CHCHO	Acrolein
829	NH₂CONH₂	Urea	¹A	C₂
830	NH₂CONH₂	Urea	¹A₁	C_2v
831	CH₃COOH	Acetic acid	¹A^'	C_s
832	CH₃OCHO	methyl formate	¹A^'	C_s
833	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
834	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
835	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
836	CH₃COCH₂	Acetonyl radical	²A^"	C_s
837	CH₂C(OH)NH₂	1-amino vinyl alchohol
838	CH₃C(OH)=NH	Ethaninidic acid
839	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
840	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
841	CH₃CONH₂	Acetamide	¹A^'	C₁
842	HCONHCH₃	N-methylformamide	¹A^'	CS cis
843	HCONHCH₃	N-methylformamide	¹A^'	CS trans
844	CH₃CSNH₂	Ethanethioamide
845	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
846	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
847	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
848	C₃H₅OH	Cyclopropanol	¹A	C₁
849	C₃H₆O	2-Propen-1-ol	¹A	C₁
850	C₃H₆O	Acetone enol	¹A^'	C_s
851	C₃H₆O	Oxetane	¹A₁	C_2v
852	C₃H₆O	Oxetane	¹A^'	C_s
853	C₃H₆O	Propylene oxide	¹A	C₁
854	CH₃CH₂CHO	Propanal	¹A^'	C_s
855	CH₃COCH₃	Acetone	¹A₁	C_2v
856	C₃H₆S	Thietane	¹A^'	C_s
857	C₃H₆S	Thiirane, methyl-	¹A	C₁
858	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
859	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
860	C₃H₇OH	1-Propanol	¹A^'	C_s
861	C₃H₇OH	1-Propanol
862	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
863	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
864	Li₂F₂	Lithium fluoride dimer
865	FNO₂	Nitryl fluoride	¹A₁	C_2v
866	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
867	ClNO₂	Nitryl chloride	¹A₁	C_2v
868	ClONO	chlorine nitrite	¹A^'	CS cis
869	ClONO	chlorine nitrite
870	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
871	CF₂O	Carbonic difluoride	¹A₁	C_2v
872	CF₂O⁺	Carbonic difluoride cation
873	CCl₂O	Phosgene	¹A₁	C_2v
874	BF₃⁺	boron trifluoride cation	²B₂	C_2v
875	BF₃⁺	boron trifluoride cation
876	BClF₂	Chlorodifluoroborane
877	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
878	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
879	BCl₃⁺	Boron Trichloride cation
880	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
881	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
882	CF₃	Trifluoromethyl radical	²A₁	C_3v
883	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
884	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
885	CF₂Cl	difluorochloromethyl radical
886	SiF₃	Silicon trifluoride radical	²A₁	C_3v
887	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
888	CFCl₂	dichlorofluoromethyl radical
889	CBr₃	tribromomethyl radical
890	FOOF	Perfluoroperoxide	¹A	C₂
891	ClO₂F	Chloryl fluoride	¹A^'	C_s
892	ClOOCl	Dichlorine dioxide	¹A	C₂
893	FSSF	Difluorodisulfane	¹A	C₂
894	SOCl₂	thionyl chloride	¹A^'	C_s
895	SSCl₂	Thiothionyl chloride
896	NF₃	Nitrogen trifluoride	¹A₁	C_3v
897	PF₃	Phosphorus trifluoride	¹A₁	C_3v
898	NCl₃	nitrogen trichloride	¹A₁	C_3v
899	AsF₃	Arsenic trifluoride	¹A₁	C_3v
900	PCl₃	Phosphorus trichloride	¹A₁	C_3v
901	AsCl₃	Arsenous trichloride	¹A₁	C_3v
902	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
903	PBr₃	Phosphorus tribromide	¹A₁	C_3v
904	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
905	ClF₃	Chlorine trifluoride	¹A₁	C_2v
906	HClO₃	Chloric Acid	¹A^'	C_s
907	HClO₃	Chloric Acid	¹A	C₁
908	CHF₃	Methane, trifluoro-	¹A₁	C_3v
909	SiHF₃	trifluorosilane
910	CHFCl₂	fluorodichloromethane	¹A^'	C_s
911	CHCl₃	Chloroform	¹A₁	C_3v
912	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
913	SiHCl₃	Trichlorosilane	¹A₁	C_3v
914	CHFClBr	fluorochlorobromomethane	¹A	C₁
915	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
916	CHBr₂F	dibromofluoromethane
917	CHBr₃	bromoform	¹A₁	C_3v
918	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
919	AsF₃H⁺	Arsenic trifluoride, protonated
920	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
921	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
922	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
923	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
924	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
925	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
926	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
927	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
928	CH₂FCHO	Fluoroacetaldehyde
929	CH₂FCHO	Fluoroacetaldehyde
930	CH₃COF	Acetyl fluoride	¹A^'	NULL
931	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
932	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
933	CH₃COCl	Acetyl Chloride	¹A^'	C_s
934	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
935	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
936	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
937	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
938	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
939	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
940	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
941	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
942	CH₂BrCH₂Cl	1-bromo-2-chloroethane
943	CH₂BrCH₂Cl	1-bromo-2-chloroethane
944	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
945	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
946	CH₂CHCH₂F	Allyl Fluoride
947	CH₂CHCH₂F	Allyl Fluoride
948	CH₃CHCHF	trans-1-Fluoro-1-propene
949	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
950	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
951	CH₂FCH₂OH	2-fluoroethanol
952	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
953	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
954	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
955	CH₂FCH₂CH₃	1-Fluoropropane
956	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
957	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
958	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
959	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
960	B₅H₉	pentaborane9
961	C₅H₄	pentatetraene
962	C₅H₆	Propellane	¹A₁	D_3h
963	C₅H₈	Bicyclo[1.1.1]pentane
964	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
965	CH₂N₄	1H-Tetrazole	¹A^'	C_s
966	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
967	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
968	C₄H₄N	pyrrolide radical	²A₂	C_2v
969	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
970	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
971	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
972	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
973	C₄H₅N	Pyrrole	¹A₁	C_2v
974	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
975	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
976	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
977	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
978	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
979	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
980	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
981	B₂O₃	diboron trioxide
982	B₂O₃	diboron trioxide
983	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
984	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
985	HOONO₂	peroxy nitric acid	¹A	C₁
986	CHOOCHO	diformyl ether
987	H₂SO₄	Sulfuric acid	¹A	C₁
988	C₃H₃NO	Isoxazole	¹A^'	C_s
989	C₃H₃NO	Oxazole	¹A^'	C_s
990	C₃H₃NS	Thiazole
991	C₄H₄O	Furan	¹A₁	C₂
992	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
993	C₄H₄Se	selenophene
994	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
995	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
996	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
997	CH₂CHSCHCH₂	Divinyl sulfide
998	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
999	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1000	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1001	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1002	C₄H₁₀O	1-Butanol	¹A^'	C_s
1003	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1004	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1005	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1006	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1007	C₄H₉SH	1-Butanethiol
1008	BrONO₂	Bromine nitrate	¹A^'	C_s
1009	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1010	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1011	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1012	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1013	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1014	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1015	CCl₄	Carbon tetrachloride	¹A₁	T_d
1016	CBrCl₂F	bromodichlorofluoromethane
1017	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1018	CBr₂ClF	dibromochlorofluoromethane
1019	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1020	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1021	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1022	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1023	GeBr₄	Germanium tetrabromide
1024	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1025	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1026	SeF₄	Selenium tetrafluoride
1027	SCl₄	Sulfur tetrachloride
1028	CH₂ClCCCl	1,3-dichloropropyne
1029	CHCl₂CCH	3,3-dichloropropyne
1030	CHCl₂CHO	dichloroacetaldehyde
1031	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1032	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1033	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1034	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1035	CH₂ClCHCl₂	1,1,2-trichloroethane
1036	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1037	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1038	CH₂FCH₂CH₂F	1,3-difluoropropane
1039	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1040	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1041	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1042	C₂H₂N₂O	Furazan
1043	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1044	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1045	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1046	C₆H₆	Prismane
1047	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1048	C₆H₆	Benzene	¹A_1g	D_6h
1049	C₆H₆	Benzvalene	¹A₁	C_2v
1050	C₆H₆	Dewar Benzene
1051	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1052	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1053	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1054	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1055	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1056	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1057	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1058	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1059	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1060	C₆H₁₂	hex-1-ene	¹A^'	C_s
1061	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1062	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1063	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1064	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1065	C₃H₂O₃	vinylene carbonate
1066	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1067	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1068	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1069	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1070	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1071	C₅H₆O	2H-Pyran
1072	C₅H₆O	Pentadienal
1073	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1074	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1075	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1076	C₅H₈O	Cyclopentanone	¹A	C₂
1077	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1078	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1079	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1080	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1081	C₄F₂	difluorobutadiyne
1082	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1083	C₂ClF₃	Ethene, chlorotrifluoro-
1084	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1085	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1086	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1087	C₂Br₄	tetrabromoethene
1088	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1089	SiF₅^-	silicon pentafluoride anion
1090	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1091	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1092	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1093	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1094	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-
1095	CHF₂CHF₂	1,1,2,2-tetrafluoroethane
1096	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1097	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR
1098	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR
1099	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1100	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1101	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1102	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1103	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1104	C₄H₈O₂	Butanoic acid	¹A	C₁
1105	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1106	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1107	C₇H₁₂	Norbornane	¹A₁	C_2v
1108	CH(CN)₃	tricyanomethane
1109	HN=C=C(CN)₂	Dicyanoketenimine
1110	C₅H₄O₂	furfural	¹A^'	OCCO cis
1111	C₅H₄O₂	furfural	¹A^'	OCCO trans
1112	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1113	C₅H₈O₂	Acetylacetone	¹A	C₂
1114	C₇H₁₀	Norbornene
1115	C₆H₁₂O	Oxepane
1116	F₂CCCF₂	tetrafluoroallene
1117	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1118	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1119	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1120	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1121	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1122	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1123	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1124	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-
1125	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-
1126	C₈H₆	Calicene	¹A₁	C_2v
1127	C₈H₈	cubane	¹A_1G	O_h
1128	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1129	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1130	C₅H₉NO₂	Proline	¹A	C₁
1131	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1132	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1133	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1134	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1135	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1136	C₆H₄Cl₂	1,4-dichlorobenzene
1137	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1138	C(CN)₄	tetracyanomethane	¹A₁	T_d
1139	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1140	C₃F₆	hexafluoropropene
1141	C₁₀H₈	Azulene	¹A₁	C_2v
1142	C₁₀H₈	naphthalene	¹A_g	D_2h
1143	C₁₀H₁₀	bullvalene
1144	C₁₀H₂₂	Decane	¹A_G	C_2h
1145	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1146	C₁₂H₈	biphenylene	¹A_g	D_2h
1147	S₂F₁₀	disulphur decafluoride
1148	C₁₃H₁₀	Fluorene
1149	C₁₄H₁₄	Bibenzyl	¹A	C₂
1150	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 cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K	Potassium atom	k
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH	Potassium hydride	kh
25	KH⁺	Potassium hydrogen cation	kh+
26	Be^-	Beryllium atom anion	be-
27	Be⁺	Beryllium atom cation	be+
28	Mg^-	Magnesium atom anion	mg-
29	Mg⁺	Magnesium atom cation	mg+
30	Ca	Calcium atom	ca
31	Ca^-	Calcium atom anion	ca-
32	Ca⁺	Calcium atom cation	ca+
33	Zn	Zinc atom	zn
34	Zn^-	Zinc atom anion	zn-
35	Zn⁺	Zinc atom cation	zn+
36	BeH^-	berylium monohydride anion	beh-
37	BeH⁺	beryllium monohydride cation	beh+
38	MgH^-	magnesium monohydride anion	mgh-
39	MgH⁺	magnesium monohydride cation	mgh+
40	CaH	Calcium monohydride	cah
41	CaH⁺	Calcium monohydride cation	cah+
42	ZnH	Zinc monohydride	znh
43	BeH₂	beryllium dihydride	beh2
44	CaH₂	Calcium Hydride	cah2
45	ZnH₂	Zinc hydride	znh2
46	B^-	Boron atom anion	b-
47	B⁺	Boron atom cation	b+
48	BH^-	boron monohydride anion	bh-
49	BH⁺	boron monohydride cation	bh+
50	AlH	aluminum monohydride	alh
51	AlH^-	aluminum monohydride anion	alh-
52	AlH⁺	aluminum monohydride cation	alh+
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	C⁺	Carbon atom cation	c+
66	Si⁺	Silicon atom cation	si+
67	Ti	Titanium atom	ti
68	Ti^-	Titanium atom anion	ti-
69	Ti⁺	Titanium atom cation	ti+
70	Sn	Tin atom	sn
71	Sn⁺	Tin cation	sn+
72	CH^-	methylidyne anion	ch-
73	CH⁺	Methylidyne cation	ch+
74	SiH^-	silicon monohydride anion	sih-
75	SiH₂	silicon dihydride	sih2
76	SiH₂^-	silicon dihydride anion	sih2-
77	SiH₂⁺	silicon dihydride cation	sih2+
78	GeH₂^-	germylene anion	geh2-
79	SiH₃^-	Silyl anion	sih3-
80	CD₄	methane-d4	cd4
81	CH₂D₂	methane-d2	ch2d2
82	CH₃D	methane-d	ch3d
83	CH₄⁺	Methane cation	ch4+
84	CHD₃	methane-d3	chd3
85	SiH₄⁺	Silane cation	sih4+
86	SnH₄	Stannane	snh4
87	N^-	Nitrogen atom anion	n-
88	N⁺	Nitrogen atom cation	n+
89	P^-	Phosphorus atom anion	p-
90	P⁺	Phosphorus atom cation	p+
91	Sb	Antimony atom	sb
92	NH	Imidogen	nh
93	NH^-	Imidogen anion	nh-
94	NH⁺	imidogen cation	nh+
95	PH^-	phosphorus monohydride anion	ph-
96	PH⁺	phosphorus monohydride cation	ph+
97	AsH⁺	Arsenic monohydride cation	ash+
98	SbH	Antimony monohydride	sbh
99	ND₂	Amidogen-d2	nd2
100	NH₂^-	amino anion	nh2-
101	PH₂	Phosphino radical	ph2
102	PH₂^-	Phosphino anion	ph2-
103	PH₂⁺	Phosphino cation	ph2+
104	AsH₂	Arsenic dihydride	ash2
105	AsH₂⁺	Arsenic dihydride cation	ash2+
106	ND₃	Ammonia-d3	nd3
107	SbH₃	Stibine	sbh3
108	O^-	Oxygen atom anion	o-
109	O⁺	Oxygen atom cation	o+
110	Cr	Chromium atom	cr
111	Te	Tellurium atom	te
112	Te⁺	Tellurium atom cation	te+
113	DO	Hydroxyl-d	od
114	TeH	Telluryl radical	teh
115	D₂S	Hydrogen sulfide-d2	d2s
116	H₂S^-	Hydrogen sulfide anion	h2s-
117	H₂Te	Hydrogen Telluride	h2te
118	Mn	Manganese atom	mn
119	I	Iodine atom	iodine
120	I^-	Iodine atom anion	iodine-
121	I⁺	Iodine atom cation	iodine+
122	DF	Hydrofluoric acid-d	df
123	DCl	Hydrochloric acid-d	dcl
124	HI	Hydrogen iodide	hi
125	HI⁺	Hydrogen iodide cation	hi+
126	H₂F⁺	dihydrogen fluoride cation	h2f+
127	H₂I⁺	Iodonium	h2i+
128	Ne^-	Neon atom anion	ne-
129	Ne⁺	Neon atom cation	ne+
130	Ar	Argon atom	ar
131	Ar^-	Argon atom anion	ar-
132	Ar⁺	Argon atom cation	ar+
133	Fe	Iron atom	fe
134	Xe	Xenon atom	xe
135	NeH⁺	neon hydrogen cation	neh+
136	XeH⁺	Xenon, protonated	xeh+
137	Co	Cobalt atom	cobalt
138	Ni	Nickel atom	ni
139	Li₂	Lithium diatomic	li2
140	Li₂^-	lithium diatomic anion	li2-
141	Li₂⁺	lithium diatomic cation	li2+
142	NaLi^-	lithium sodium anion	lina-
143	NaLi⁺	lithium sodium cation	lina+
144	LiK	Lithium Potassium	lik
145	NaK	Sodium Potassium	nak
146	NaK⁺	Sodium Potassium diatomic cation	nak+
147	K₂	Potassium diatomic	k2
148	Cu₂	Copper diatomic	cu2
149	LiBe	Lithium Beryllium	libe
150	LiMg	Lithium magnesium	limg
151	NaBe	Sodium Beryllium	nabe
152	NaMg	Sodium Magnesium	namg
153	Be₂^-	Beryllium diatomic anion	be2-
154	Be₂⁺	Beryllium diatomic cation	be2+
155	Mg₂	Magnesium diatomic	mg2
156	Mg₂^-	magnesium diatomic anion	mg2-
157	Mg₂⁺	magnesium diatomic cation	mg2+
158	Ca₂	Calcium diatomic	ca2
159	B₂^-	Boron diatomic anion	b2-
160	Al₂	Aluminum diatomic	al2
161	Al₂^-	aluminum diatomic anion	al2-
162	Al₂⁺	aluminum diatomic cation	al2+
163	LiBH₄	Lithium borohydride	libh4
164	LiC	Lithium Carbide	lic
165	CaC	Calcium monocarbide	cac
166	BC	boron monocarbide	bc
167	BC^-	boron monocarbide anion	bc-
168	BC⁺	boron monocarbide cation	bc+
169	C₂^-	carbon diatomic anion	c2-
170	SiC^-	silicon monocarbide anion	sic-
171	SiC⁺	silicon monocarbide cation	sic+
172	Si₂	Silicon diatomic	si2
173	Si₂^-	silcon diatomic anion	si2-
174	Si₂⁺	silcon diatomic cation	si2+
175	GeC	Germanium monocarbide	gec
176	Ge₂	Germanium diatomic	ge2
177	C₂H⁺	Ethynyl cation	c2h+
178	ZnCH₂	Zinc methylene	znch2
179	CCH₂	vinylidene	vinylidene
180	CuCH₃	monomethyl copper	cuch3
181	ZnCH₃	Zinc monomethyl	znch3
182	CH₃CH	methylmethylene	ch3ch
183	CH₂SiH₂	silaethylene	ch2sih2
184	C₂H₅⁺	Ethyl cation	c2h5+
185	C₂H₇⁺	Ethane, protonated	c2h7+
186	LiN⁺	Lithium Nitride cation	lin+
187	BeN	Beryllium mononitride	ben
188	BeN^-	Beryllium mononitride anion	ben-
189	BN^-	boron nitride anion	bn-
190	AlN^-	aluminum mononitride anion	aln-
191	AlN⁺	aluminum mononitride cation	aln+
192	GaN	Gallium mononitride	gan
193	BN⁺	boron nitride cation	bn+
194	AlN	Aluminum nitride	aln
195	CN⁺	Cyano cation	cn+
196	CP	Carbon monophosphide	cp
197	CP^-	carbon monophosphide anion	cp-
198	CP⁺	carbon monophosphide cation	cp+
199	SiN	Silicon nitride	sin
200	SiN^-	silicon mononitride anion	sin-
201	SiN⁺	silicon mononitride cation	sin+
202	SiP^-	Silicon monophosphide anion	sip-
203	SiP⁺	Silicon monophosphide cation	sip+
204	TiN	Titanium mononitride	tin
205	PN^-	phosphorus nitride anion	pn-
206	PN⁺	phosphorus nitride cation	pn+
207	P₂^-	phosphorus diatomic anion	p2-
208	P₂⁺	phosphorus diatomic cation	p2+
209	AsN	Arsenic mononitride	asn
210	AsP	Arsenic monophosphide	asp
211	SbN	Antimony nitride	sbn
212	As₂	Arsenic diatomic	as2
213	HNB	hydrogen nitrogen boron	hnb
214	HCN^-	Hydrogen cyanide anion	hcn-
215	NNH	Dinitrogen monohydride	nnh
216	HPO	Hydrogen phosphorus oxide	hpo
217	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
218	CNH₂	Aminomethylidyne radical	cnh2
219	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
220	H₂CN	Dihydrogen cyanide radical	h2cn
221	H₂CN⁺	hydrocyanonium cation	h2cn+
222	HCNH	methyleneazane	hcnh
223	HCNH⁺	N-protonated HCN	hcnh+
224	P₂H₄	Diphosphine	p2h4
225	CH₃NH₃⁺	protonated methylamine	ch3nh3+
226	LiO^-	lithium oxide anion	lio-
227	LiO⁺	lithium oxide cation	lio+
228	NaO^-	sodium oxide anion	nao-
229	NaO⁺	sodium oxide cation	nao+
230	KO	Potassium monoxide	ko
231	KO⁺	Potassium monoxide cation	ko+
232	CuO	Copper Monoxide	cuo
233	BeO	beryllium oxide	beo
234	BeO^-	Beryllium monoxide anion	beo-
235	BeO⁺	Beryllium monoxide cation	beo+
236	BeS	beryllium sulfide	bes
237	MgO	magnesium oxide	mgo
238	MgO^-	magnesium oxide anion	mgo-
239	MgO⁺	magnesium oxide cation	mgo+
240	CaO	Calcium monoxide	cao
241	MgS	magnesium sulfide	mgs
242	MgS^-	magnesium sulfide anion	mgs-
243	MgS⁺	magnesium sulfide cation	mgs+
244	CaS	Calcium sulfide	cas
245	ZnO	zinc monoxide	zno
246	ZnS	Zinc sulfide	zns
247	BeS^-	Beryllium monosulfide anion	bes-
248	BeS⁺	Beryllium monosulfide cation	bes+
249	BO^-	boron monoxide anion	bo-
250	AlO	Aluminum monoxide	alo
251	AlO^-	Aluminum monoxide anion	alo-
252	AlO⁺	aluminum monoxide cation	alo+
253	BS	boron sulfide	bs
254	BS^-	boron monosulfide anion	bs-
255	BS⁺	boron monosulfide cation	bs+
256	AlS	Aluminum sulfide	als
257	AlS^-	aluminum monosulfide anion	als-
258	AlS⁺	aluminum monosulfide cation	als+
259	BO⁺	boron monoxide cation	bo+
260	CS^-	carbon monosulfide anion	cs-
261	CS⁺	carbon monosulfide cation	cs+
262	SiO^-	silicon monoxide anion	sio-
263	SiO⁺	silicon monoxide cation	sio+
264	SiS^-	silicon monosulfide anion	sis-
265	SiS⁺	silicon monosulfide cation	sis+
266	CSe^-	Carbon monoselenide anion	cse-
267	CSe⁺	Carbon monoselenide cation	cse+
268	NS^-	nitrogen sulfide anion	ns-
269	NS⁺	nitrogen sulfide cation	ns+
270	PO^-	phosphorus monoxide anion	po-
271	PO⁺	phosphorus monoxide cation	po+
272	PS^-	phosphorus monosulfide anion	ps-
273	PS⁺	phosphorus monosulfide cation	ps+
274	AsO	Arsenic monoxide	aso
275	SO^-	sulfur monoxide anion	so-
276	S₂^-	sulfur diatomic anion	s2-
277	S₂⁺	sulfur diatomic cation	s2+
278	SeO^-	selenium monoxide anion	seo-
279	SeO⁺	selenium monoxide cation	seo+
280	SeS	Selenium monosulfide	ses
281	SeS^-	selenium monosulfide anion	ses-
282	SeS⁺	selenium monosulfide cation	ses+
283	TeO	Tellurium monoxide	teo
284	Se₂^-	selenium diatomic anion	se2-
285	Se₂⁺	selenium diatomic cation	se2+
286	Te₂	Tellurium diatomic	te2
287	NaOH	sodium hydroxide	naoh
288	KOH	Potassium hydroxide	koh
289	MgOH	magnesium hydroxide	mgoh
290	CaOH	Calcium monohydroxide	caoh
291	HCS	Thioformyl radical	hcs
292	HCS^-	Thioformyl anion	hcs-
293	HCS⁺	Thioformyl cation	hcs+
294	HNO^-	Nitrosyl hydride anion	hno-
295	HNS	Sulfur imide	hns
296	HNS^-	Sulfur imide anion	hns-
297	HO₂^-	Hydroperoxy anion	ho2-
298	HS₂	Thiosulfeno radical	hs2
299	HOCH	hydroxycarbene	hoch
300	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
301	CH₃O	Methoxy radical	ch3o
302	CH₃S	thiomethoxy	ch3s
303	NH₃O	Ammonia Oxide	nh3o
304	H₂POH	Phosphinous acid	h2poh
305	H₃PO	Phosphine oxide	h3po
306	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
307	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
308	H₂ONH₃	Water Ammonia Dimer	h2onh3
309	LiCl^-	lithium chloride anion	licl-
310	LiCl⁺	lithium chloride cation	licl+
311	NaF^-	sodium fluoride anion	naf-
312	KF	Potassium Fluoride	kf
313	NaCl^-	sodium chloride anion	nacl-
314	NaCl⁺	sodium chloride cation	nacl+
315	KCl	Potassium Chloride	kcl
316	CuF	Copper monofluoride	cuf
317	LiBr^-	lithium bromide anion	libr-
318	LiBr⁺	lithium bromide cation	libr+
319	CuCl	Copper monochloride	cucl
320	NaBr	Sodium Bromide	nabr
321	NaBr^-	sodium bromide anion	nabr-
322	NaBr⁺	sodium bromide cation	nabr+
323	KBr	Potassium Bromide	kbr
324	LiI	Lithium Iodide	lii
325	NaI	Sodium Iodide	nai
326	KI	Potassium Iodide	ki
327	LiF^-	lithium fluoride anion	lif-
328	BeF	Beryllium monofluoride	bef
329	BeF^-	Beryllium monofluoride anion	bef-
330	BeF⁺	Beryllium monofluoride cation	bef+
331	BeCl	beryllium monochloride	becl
332	MgF	Magnesium monofluoride	mgf
333	MgF^-	magnesium fluoride anion	mgf-
334	CaF	Calcium monofluoride	caf
335	MgCl	magnesium monochloride	mgcl
336	MgCl^-	magnesium monochloride anion	mgcl-
337	MgCl⁺	magnesium monochloride cation	mgcl+
338	CaCl	calcium monochloride	cacl
339	ZnF^-	Zinc monofluoride anion	znf-
340	ZnF⁺	Zinc monofluoride cation	znf+
341	ZnCl	Zinc monochloride	zncl
342	CaBr	Calcium monobromide	cabr
343	BeCl^-	beryllium monochloride anion	becl-
344	BeCl⁺	beryllium monochloride cation	becl+
345	BF^-	Boron monofluoride anion	bf-
346	BF⁺	Boron monofluoride cation	bf+
347	AlF^-	Aluminum monofluoride anion	alf-
348	AlF⁺	Aluminum monofluoride cation	alf+
349	BCl	boron monochloride	bcl
350	BCl^-	boron monochloride anion	bcl-
351	BCl⁺	boron monochloride cation	bcl+
352	AlCl^-	aluminum monochloride anion	alcl-
353	AlCl⁺	aluminum monochloride cation	alcl+
354	BBr	Boron monobromide	bbr
355	AlI	Aluminum monoiodide	ali
356	CF^-	carbon monofluoride anion	cf-
357	CF⁺	carbon monofluoride cation	cf+
358	CCl	carbon monochloride	ccl
359	CCl^-	carbon monochloride anion	ccl-
360	CCl⁺	carbon monochloride cation	ccl+
361	SiF^-	silicon monofluoride anion	sif-
362	SiCl^-	silicon monochloride anion	sicl-
363	SiCl⁺	silicon monochloride cation	sicl+
364	NF	nitrogen fluoride	nf
365	NF^-	nitrogen monofluorine anion	nf-
366	NF⁺	nitrogen monofluoirde cation	nf+
367	NCl^-	nitrogen monochloride anion	ncl-
368	NCl⁺	nitrogen monochloride cation	ncl+
369	PF	phosphorus monofluoride	pf
370	PF^-	phosphorus monofluoride anion	pf-
371	PF⁺	phosphorus monofluoride cation	pf+
372	PCl	phosphorus chloride	pcl
373	PCl^-	phosphorus monochloride anion	pcl-
374	PCl⁺	phosphorus monochloride cation	pcl+
375	NBr	nitrogen monobromide	nbr
376	SbF	Antimony monofluoride	sbf
377	SbCl	Antimony monochloride	sbcl
378	FO^-	flourine oxide anion	fo-
379	FO⁺	fluorine monoxide cation	fo+
380	ClO^-	chlorine monoxide anion	clo-
381	SF^-	sulfur monofluoride anion	sf-
382	SCl^-	sulfur monochloride anion	scl-
383	BrO^-	Bromine monoxide anion	bro-
384	IO	Iodine monoxide	io
385	ClF^-	clorine monofluoride anion	clf-
386	BrF^-	bromine fluoride anion	brf-
387	BrF⁺	bromine fluoride cation	brf+
388	BrCl^-	bromine chloride anion	brcl-
389	BrCl⁺	bromine chloride cation	brcl+
390	IF	Iodine monofluoride	if
391	ICl	Iodine monochloride	icl
392	IBr	Iodine monobromide	ibr
393	I₂	Iodine diatomic	i2
394	I₂⁺	Iodine diatomic cation	i2+
395	HCCl	Chloromethylene	hccl
396	CHBr	bromomethylene	chbr
397	DOCl	Hypochlorous acid-d	docl
398	HOBr⁺	Hypobromous acid cation	hobr+
399	HOI	Hypoiodous acid	hoi
400	FHF	Hydrogen difluoride	fhf
401	FHF^-	Hydrogen difluoride anion	fhf-
402	H₂F₂	Hydrogen fluoride dimer	h2f2
403	CD₃Cl	methyl chloride d3	cd3cl
404	CH₃I	methyl iodide	ch3i
405	SiH₃I	Silyl Iodide	sih3i
406	Ne₂	Neon diatomic	ne2
407	C₃⁺	carbon trimer cation	c3+
408	C₃H₃	Propargyl radical	propargyl
409	C₃H₃^-	Propargyl anion	c3h3-
410	C₃H₃⁺	cyclopropenyl cation	cpr+
411	C₃H₃⁺	Propargyl cation	c3h3+
412	C₃H₅⁺	Allyl cation	allyl+
413	CH₃CHCH	1-propenyl radical	ch3chch
414	Zn(CH₃)₂	dimethyl zinc	dmz
415	KCN	Potassium cyanide	kcn
416	CuCN	Copper cyanide	cucn
417	CN₂	3H-Diazirin-3-ylidene	cn2
418	NCN	Cyanoimidogen	ncn
419	N₃^-	azide anion	n3-
420	HCNN	diazomethyl radical	hcnn
421	CH₃CN⁺	Acetonitrile cation	ch3cn+
422	CH₃CHN	methylmethaniminyl radical	ch3chn
423	NHCHNH₂	aminomethanimine	cn2h4
424	C₂H₅N	Aziridine	c2h5n
425	CH₂CHNH₂	aminoethene	aminoethene
426	CH₂NCH₃	N-methylmethanimine	nmm
427	CH₃CHNH	ethanimine	ethanimine
428	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
429	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
430	Li₂O⁺	dilithium oxide cation	li2o+
431	CNO^-	fulminate	cno-
432	NCO^-	cyanate	nco-
433	SCN	thiocyanato radical	scn
434	SCN^-	thiocyanide anion	scn-
435	BO₂	Boron dioxide	bo2
436	BO₂^-	Boron dioxide anion	bo2-
437	BO₂⁺	Boron dioxide cation	bo2+
438	N₂O⁺	Nitrous oxide cation	n2o+
439	NNS	Nitrogen sulfide	nns
440	PPO	Phosphorus oxide phosphide	ppo
441	CO₂^-	Carbon dioxide anion	co2-
442	OCS⁺	Carbonyl sulfide cation	cos+
443	SiO₂	silicon dioxide	sio2
444	CS₂⁺	Carbon disulfide cation	cs2+
445	GeS₂	Germanium disulfide	ges2
446	SCTe	Carbon sulfide Telluride	scte
447	NO₂^-	Nitrogen dioxide anion	no2-
448	PO₂	Phosphorus dioxide	po2
449	PO₂^-	Phosphorus dioxide anion	po2-
450	PO₂⁺	Phosphorus dioxide cation	po2+
451	AsO₂	Aresenic dioxide	aso2
452	O₃^-	Ozone anion	o3-
453	O₃⁺	Ozone cation	o3+
454	SO₂^-	Sulfur dioxide anion	so2-
455	SO₂⁺	Sulfur dioxide cation	so2+
456	S₃^-	Sulfur trimer anion	s3-
457	TeO₂	Tellurium Dioxide	teo2
458	CS₂H⁺	Carbon disulfide, protonated	cs2h+
459	HNCO	Isocyanic acid	hnco
460	HOCN	cyanic acid	hocn
461	HCO₂^-	formate anion	hco2-
462	HNNO	nitrosoazane	hnno
463	HCOO	formate neutral radical	hcoo
464	HOCO⁺	Hydrocarboxyl cation	hoco+
465	HNO₂	Nitrous acid	hno2
466	HNO₂⁺	nitrous acid cation	hno2+
467	CH₂CO⁺	Ketene cation	ch2co+
468	HCCOH	ethynol	hccoh
469	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
470	H₂O₃	Hydrogen trioxide	h2o3
471	NaOCH₃	Sodium methoxide	naoch3
472	CH₂CHO	Vinyloxy radical	ch2cho
473	CH₃CO	Acetyl radical	ch3co
474	CH₃CO^-	Acetyl anion	ch3co-
475	CH₃CO⁺	acetyl cation	ch3co+
476	CH₂OOH	CH2OOH radical	ch2ooh
477	CH₃OO	methylperoxy radical	ch3oo
478	CH₃OO^-	methylperoxy anion	ch3oo-
479	CH₃OO⁺	methylperoxy cation	ch3oo+
480	CH₂CHOH	ethenol	ch2choh
481	H₂CONH₂⁺	protonated formamide	h2conh2+
482	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
483	CH₂(OH)₂	methanediol	ch2o2h2
484	CH₃OOH	Methyl peroxide	ch3ooh
485	H₂OH₂CO	water formaldehyde dimer	h2oh2co
486	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
487	CH₃CH₂O	Ethoxy radical	ethoxy
488	CH₃OCH₂	methoxymethyl radical	ch3och2
489	CH₃OHH₂O	methanol water dimer	ch3ohh2o
490	H₂OCH₃OH	water methanol dimer	h2och3oh
491	ZnF₂	Zinc difluoride	znf2
492	ICN	Cyanogen iodide	icn
493	BeF₂	Beryllium fluoride	bef2
494	MgF₂	Magnesium fluoride	mgf2
495	BeCl₂	Beryllium chloride	becl2
496	MgCl₂	Magnesium dichloride	mgcl2
497	CaCl₂	Calcium Chloride	cacl2
498	ZnCl₂	Zinc dichloride	zncl2
499	CaBr₂	Calcium dibromide	cabr2
500	CaF₂	Calcium difluoride	caf2
501	BrNO	Nitrosyl bromide	brno
502	INO	Nitrosyl iodide	ino
503	CF₂^-	Difluoromethylene anion	cf2-
504	CF₂⁺	Difluoromethylene cation	cf2+
505	CCl₂	dichloromethylene	ccl2
506	CCl₂^-	dichloromethylene anion	ccl2-
507	CCl₂⁺	dichloromethylene cation	ccl2+
508	SiCl₂	Dichlorosilylene	sicl2
509	FOO	Dioxygen monofluoride radical	foo
510	ClOO	chloroperoxy radical	cloo
511	ClOO⁺	chloroperoxy cation	cloo+
512	OClO⁺	Chlorine dioxide cation	oclo+
513	ClS₂	Sulfur chloride	cls2
514	NF₂	Difluoroamino radical	nf2
515	NF₂⁺	Difluoroamino cation	nf2+
516	SF₂^-	sulfur difluoride anion	sf2-
517	SF₂⁺	sulfur difluoride cation	sf2+
518	Cl₂O	Dichlorine monoxide	cl2o
519	BrOCl	Bromine hypochlorite	brocl
520	BrOBr	Bromine oxide	brobr
521	F₃^-	trifluoride anion	f3-
522	Cl₃^-	trichloride anion	cl3-
523	I₃^-	triiodide	i3-
524	HCCF⁺	fluoroacetylene cation	hccf+
525	COHCl	Formyl chloride	cohcl
526	COHBr	Formyl bromide	cohbr
527	BHF₂	Difluoroborane	bhf2
528	BHCl₂	Borane, dichloro-	bhcl2
529	HOClO	Chlorous acid	hoclo
530	CH₂FI	fluoroiodomethane	ch2fi
531	CH₂ClI	chloroiodomethane	ch2cli
532	CH₂BrI	bromoiodomethane	ch2bri
533	CH₂I₂	Diiodomethane	ch2i2
534	CH₂CHF⁺	fluoroethene cation	ch2chf+
535	C₂H₃I	Vinyl iodide	c2h3i
536	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
537	C₂H₅I	Ethyl iodide	c2h5i
538	KrF₂	Krypton difluoride	krf2
539	XeF₂	Xenon difluoride	xef2
540	C₄⁺	Carbon tetramer cation	c4+
541	C₄H₄	cyclobutadiene	cbd
542	H₂CCCCH₂	Butatriene	h2cccch2
543	CH₂CHCHCH₂	1,3-Butadiene	c106990
544	CH₃CCCH₃	2-Butyne	c503173
545	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
546	B(CH₃)₃	trimethylborane	bme3
547	Al(CH₃)₃	trimethyl aluminum	tma
548	C(CH₃)₃	Tert-butyl radical	tbutyl
549	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
550	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
551	SiH(CH₃)₃	trimethylsilane	trimsi
552	C₂N₂⁺	Cyanogen cation	c2n2+
553	P₄	Phosphorus tetramer	p4
554	CH₅N₃	Guanidine	guanidine
555	CH₆N₃⁺	guanidinium	ch6n3+
556	C₃H₇N	Azetidine	azet
557	C₂H₈N₂	Ethylenediamine	ethdiam
558	CH₃NHNHCH₃	dimethyl hydrazine	dmh
559	As(CH₃)₃	trimethyl arsine	tmas
560	Li₂O₂	dilithium dioxide	li2o2
561	Na₂O₂	disodium dioxide	na2o2
562	K₂O₂	dipotassium dioxide	k2o2
563	B₂O₂	Diboron dioxide	b2o2
564	CO₃	Carbon trioxide	co3
565	CO₃^--	carbonate	co3--
566	NO₃	Nitrogen trioxide	no3
567	NO₃⁺	nitrogen trioxide cation	no3+
568	SO₃^-	Sulfur trioxide anion	so3-
569	SO₃⁺	Sulfur trioxide cation	so3+
570	SeO₃	selenium trioxide	seo3
571	TeO₃	Tellurium trioxide	teo3
572	HCO₃^-	bicarbonate anion	hco3-
573	HSO₃	Hydroxysulfonyl radical	hso3
574	C₂H₂CO	cyclopropenone	c2h2co
575	HCCCHO	2-propynal	hcccho
576	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
577	H₂CO₃	Carbonic acid	h2co3
578	H₂CS₃	thiocarbonic acid	h2cs3
579	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
580	CH₃COO^-	acetate anion	ch3coo-
581	H₃BO₃	Boric acid	h3bo3
582	H₃CO₃⁺	carbonic acid, protonated	h3co3+
583	C₃H₄O	2-Propyn-1-ol	c107197
584	C₃H₄O	allenol	c9000071
585	C₃H₄O	Methylketene	c6004440
586	NH₂CONH₂⁺	Urea cation	urea+
587	NH₂CSNH₂	Thiourea	thiourea
588	C₂H₄O₂	1,3-dioxetane	c2h4o2
589	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
590	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
591	HCOOHH₂O	Formic acid water dimer	hcoohh2o
592	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
593	C₂H₅OO	ethylperoxy radical	c2h5oo
594	CH₃COCH₃^-	acetone anion	ch3coch3-
595	CH₃CSCH₃	Thioacetone	ch3csch3
596	C₂H₆O₂	1,2-Ethanediol	ethdiol
597	CH₃OOCH₃	dimethylperoxide	dmp
598	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
599	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
600	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
601	C₃H₇SH	1-Propanethiol	prsh
602	CH₃CHSHCH₃	2-Propanethiol	isoprsh
603	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
604	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
605	Na₂F₂	Sodium Fluoride Dimer	na2f2
606	Na₂Cl₂	Disodium dichloride	na2cl2
607	C₂F₂	difluoroacetylene	c2f2
608	C₂Cl₂	dichloroacetylene	c2cl2
609	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
610	BrONO	Bromine nitrite	brono
611	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
612	COFCl	Carbonic chloride fluoride	cofcl
613	Cl₂CS	Thiophosgene	cl2cs
614	COBr₂	Carbonic dibromide	cobr2
615	BF₃	Borane, trifluoro-	bf3
616	BF₃^-	Borane, trifluoro- anion	bf3-
617	AlF₃	Aluminum trifluoride	alf3
618	AlF₂Cl	Aluminum chloride difluoride	alclf2
619	AlFCl₂	Aluminum dichloride fluoride	alcl2f
620	AlCl₃	Aluminum trichloride	alcl3
621	BBr₃	Boron tribromide	bbr3
622	AlBr₃	Aluminum Bromide	albr3
623	ClO₃	Chlorine trioxide	clo3
624	ClO₃^-	chlorate anion	clo3-
625	BrO₃^-	Bromate anion	bro3-
626	CCl₃	Trichloromethyl radical	ccl3
627	CCl₃^-	Trichloromethyl anion	ccl3-
628	CCl₃⁺	Trichloromethyl cation	ccl3+
629	SiCl₃	trichlorosilyl radical	sicl3
630	SiCl₃⁺	trichlorosilyl cation	sicl3+
631	F₂SO	Thionyl Fluoride	f2so
632	S₂F₂	Thio-thionyl fluoride	s2f2
633	SeOCl₂	selenium oxychloride	seocl2
634	NF₃^-	Nitrogen trifluoride anion	nf3-
635	NF₃⁺	Nitrogen trifluoride cation	nf3+
636	SbF₃	Antimony Trifluoride	sbf3
637	SbCl₃	Antimony Trichloride	sbcl3
638	AsBr₃	Arsenic tribromide	asbr3
639	NI₃	Nitrogen triiodide	ni3
640	PI₃	Phosphorus triiodide	pi3
641	ClSSCl	Disulfur dichloride	s2cl2
642	SF₃	Sulfur trifluoride	sf3
643	BrF₃	Bromine trifluoride	brf3
644	IF₃	iodone trifluoride	if3
645	CHF₂Cl	difluorochloromethane	chf2cl
646	CDCl₃	trichloromethane-d	cdcl3
647	CHF₂I	difluoroiodomethane	chf2i
648	CHFClI	fluorochloroiodomethane	chfcli
649	CHCl₂I	dichloroiodomethane	chcl2i
650	CHClBr₂	Methane, dibromochloro-	chclbr2
651	CHI₃	Iodoform	chi3
652	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
653	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
654	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
655	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
656	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
657	CH₂CFCH₃	2-fluoropropene	2fpro
658	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
659	CH₃CH₂CH₂Br	n-propyl bromide	prbr
660	CH₃CHBrCH₃	i-propyl bromide	iprbr
661	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
662	C₅H₅	cyclopentadienyl radical	c5h5
663	C₅H₅^-	cylopentadienyl anion	c5h5-
664	C₅H₆	1,3-Cyclopentadiene	c542927
665	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
666	C₅H₆	3-Penten-1-yne, (E)-	c2004695
667	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
668	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
669	C₅H₆	Cyclopropylacetylene	c6746947
670	C₅H₇	1,3-pentadienyl radical	pdyl
671	C₅H₇	cyclopentenyl radical	cpyl
672	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
673	C₅H₈	1,2-Pentadiene	c591957
674	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
675	C₅H₈	1,3-Pentadiene, (E)-	c2004708
676	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
677	C₅H₈	1,4-Pentadiene	c591935
678	C₅H₈	1-pentyne	a1pentyne
679	C₅H₈	2,3-Pentadiene	c591968
680	C₅H₈	Cyclobutane, methylene-	c1120565
681	C₅H₈	Cyclopentene	c142290
682	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
683	C₅H₁₀	1-Butene, 2-methyl-	c563462
684	C₅H₁₀	2-Butene, 2-methyl-	c513359
685	C₅H₁₀	2-Pentene, (E)-	c646048
686	C₅H₁₀	2-Pentene, (Z)-	c627203
687	C₅H₁₀	Cyclopentane	c287923
688	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
689	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
690	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
691	C₅H₁₂	Butane, 2-methyl-	buta2
692	C₅H₁₂	Pentane	pentane
693	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
694	Si(CH₃)₄	tetramethylsilane	tms
695	N₂O₃	Dinitrogen trioxide	n2o3
696	C₃H₂N₂	Malononitrile	c3h2n2
697	C₂H₃N₃	1H-1,2,4-Triazole	c288880
698	C₃H₄N₂	1H-Pyrazole	1hpyraz
699	C₄H₅N	(E)-2-Butenenitrile	c627269
700	C₄H₅N	(Z)-2-Butenenitrile	c1190767
701	C₄H₅N	2H-pyrrole	pyrrole2
702	C₄H₅N	3H-pyrrole	pyrrole3
703	C₄H₅N	Cyclopropanecarbonitrile	c5500210
704	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
705	C₃H₆N₂	3-Aminopropionitrile	c151188
706	C₅H₈	Bicyclo[2.1.0]pentane	c185944
707	C₅H₈	Spiropentane	c157404
708	C₄H₉N	Cyclobutylamine	cbam
709	C₄H₉N	Pyrrolidine	pyrrolidine
710	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
711	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
712	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
713	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
714	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
715	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
716	C₃O₂⁺	Carbon suboxide cation	c3o2+
717	CaCO₃	Calcium Carbonate	caco3
718	ONONO	Nitrosyl nitrite	onono
719	PO₄^---	phosphate	po4---
720	SO₄^--	sulfate	so4--
721	HSO₄^-	bisulfate anion	hso4-
722	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
723	C₃H₂O₂	Propiolic acid	c3h2o2
724	CHOCOOH	oxo acetic acid	oaa
725	H₂SeO₄	Selenic acid	h2seo4
726	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
727	CH₃NO₃	Methyl nitrate	ch3no3
728	H₃PO₄	Phosphoric Acid	h3po4
729	C₄H₄O	Furan	furan
730	C₄H₄O⁺	Furan cation	furan+
731	C₄H₄S	Thiophene	furans
732	C₃H₄O₂	β–Propiolactone	beta
733	C₃H₄O₂	2-Propenoic acid	propenoic2
734	C₃H₄O₂	Methyl glyoxal	megly
735	C₃H₄O₂	propanedial	propanedial
736	C₃H₄O₂	propenalol	propenalol
737	HOCHCCHOH	allenediol	aldiol
738	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
739	C₂H₄O₃	trioxolane124	triox
740	HOCH₂COOH	Hydroxyacetic acid	hac
741	CH₂CHCONH₂	Acrylamide	c79061
742	CH₅N₃S	Hydrazinecarbothioamide	c79196
743	H₂NCH₂COOH	Glycine	glycine
744	C₄H₆O	cis-2-butenal	butenal2c
745	C₄H₆O	Cyclobutanone	cbutone
746	C₄H₆O	Furan, 2,3-dihydro-	furan23h
747	C₄H₆O	Furan, 2,5-dihydro-	furan25h
748	CH₂CHOCHCH₂	Vinyl ether	vinylether
749	CHOCHCHCH₃	2-Butenal	butenal2
750	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
751	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
752	C₂H₆N₂O	Urea, methyl-	c598505
753	C₃H₆O₂	1,3-Dioxolane	dioxolane
754	CH₃COOCH₃	methyl acetate	aame
755	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
756	C₃H₇NO	dimethylformamide	dmf
757	C₃H₇NO	Propanamide	propanam
758	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
759	C₄H₈O	Cyclobutanol	c2919235
760	C₄H₈O	Furan, tetrahydro-	thf
761	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
762	CH₃COCH₂CH₃	2-Butanone	buta2one
763	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
764	CHOCH₂CH₂CH₃	Butanal	butanal
765	C₃H₈O₂	1,3-Propanediol	c504632
766	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
767	C₃H₈O₂	Methane, dimethoxy-	c109875
768	C₃H₈O₂	Propylene glycol	c57556
769	C₃H₈S₂	1,3-Propanedithiol	c109808
770	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
771	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
772	C₄H₁₀O	Propane, 2-methoxy-	c598538
773	C₄H₁₀O⁺	1-Butanol cation	butanol1+
774	C₂H₅SC₂H₅	Diethyl sulfide	etset
775	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
776	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
777	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
778	FNO₃	Fluorine nitrate	fno3
779	ClONO₂	Chlorine nitrate	clono2
780	TiCl₄	Titanium tetrachloride	ticl4
781	ClO₄^-	perchlorate anion	clo4-
782	BF₄^-	tetrafluoroboron anion	bf4-
783	ClFO₃	Perchloryl fluoride	clfo3
784	SO₂Cl₂	Sulfuryl chloride	so2cl2
785	F₃NO	Nitrogen trifluoride oxide	f3no
786	F₃PO	Phosphoryl fluoride	pf3o
787	Cl₃PO	Phosphoryl chloride	pcl3o
788	CF₄	Carbon tetrafluoride	cf4
789	SiF₄	Silicon tetrafluoride	sif4
790	CFCl₃	Trichloromonofluoromethane	cfcl3
791	CCl₄⁺	Carbon tetrachloride cation	ccl4+
792	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
793	SiCl₄	Silane, tetrachloro-	sicl4
794	CF₃I	trifluoroiodomethane	cf3i
795	CBrCl₃	Methane, bromotrichloro-	cbrcl3
796	GeCl₄	Germanium Tetrachloride	gecl4
797	CCl₃I	trichloroiodomethane	ccl3i
798	CFClBrI	fluorochlorobromoiodomethane	cfclbri
799	CF₂I₂	difluorodiiodomethane	cf2i2
800	CBr₄	Carbon tetrabromide	cbr4
801	CCl₂I₂	dichlorodiiodomethane	ccl2i2
802	CBr₃I	tribromoiododmethane	cbr3i
803	CI₄	tetraiodomethane	ci4
804	SiI₄	silicon tetraiodide	sii4
805	C₂HF₃	Trifluoroethylene	c2hf3
806	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
807	CHClCCl₂	Trichloroethylene	chclccl2
808	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
809	HClO₄	perchloric acid	hclo4
810	HSO₃F	Fluorosulfonic acid	hso3f
811	CF₃OH	trifluoromethanol	cf3oh
812	CHClCCHCl	1,3-dichloroallene	chclcchcl
813	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
814	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
815	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
816	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
817	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
818	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
819	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
820	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
821	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
822	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
823	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
824	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
825	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
826	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
827	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
828	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
829	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
830	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
831	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
832	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
833	C₄H₉F	1-fluorobutane	butaf1
834	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
835	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
836	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
837	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
838	XeF₄	Xenon tetrafluoride	xef4
839	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
840	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
841	C₆H₄	Benzyne	benzyne
842	C₆H₅	phenyl	phenyl
843	C₆H₅^-	phenyl anion	phenyl-
844	C₆H₆	2,4-Hexadiyne	hexadiyne
845	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
846	C₆H₆⁺	Benzene cation	c6h6+
847	C₆H₈	(E)-hexa-1,3,5-triene	c821078
848	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
849	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
850	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
851	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
852	C₆H₈	3-Methylenecyclopentene	c930267
853	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
854	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
855	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
856	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
857	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
858	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
859	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
860	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
861	C₆H₁₀	1-Hexyne	hexyne1
862	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
863	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
864	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
865	C₆H₁₀	2-Hexyne	c764352
866	C₆H₁₀	cyclohexene	cyclohexene
867	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
868	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
869	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
870	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
871	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
872	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
873	C₆H₁₂	(E)-2-Hexene	e2hexene
874	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
875	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
876	C₆H₁₂	(Z)-hex-2-ene	z2hexene
877	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
878	C₆H₁₂	3-methylenepentane	c760214
879	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
880	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
881	C₆H₁₂	Cyclohexane	cyclohexane
882	C₆H₁₂	Cyclopentane, methyl-	c96377
883	C₆H₁₂	Ethylcyclobutane	c4806615
884	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
885	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
886	C₆H₁₄	Hexane	hexane
887	C₆H₁₄	Pentane, 2-methyl-	penta2
888	C₆H₁₄	Pentane, 3-methyl-	penta3
889	C₄N₂	2-Butynedinitrile	c4n2
890	C₂H₂N₄	sym-tetrazine	ttz
891	C₃H₃N₃	1,3,5-Triazine	triazine135
892	CH₃N₅	5-Aminotetrazole	c4418615
893	C₄H₄N₂	1,3-Diazine	diazine13
894	C₄H₄N₂	Pyrazine	pyrazine
895	C₄H₄N₂	Pyridazine	pyridazine
896	C₄H₄N₂	Succinonitrile	c110612
897	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
898	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
899	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
900	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
901	C₅H₅N	E-2,4-pentadienenitrile	bdcn
902	C₅H₅N	Pyridine	pyridine
903	B₃N₃H₆	borazine	borazine
904	C₆H₆	Fulvene	fulvene
905	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
906	C₅H₇N	(E)-2-Pentenenitrile	c26294984
907	C₅H₇N	(E)-3-Pentenenitrile	c16529661
908	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
909	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
910	C₅H₇N	Cyclobutanecarbonitrile	c4426113
911	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
912	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
913	C₅H₉N	Pentanenitrile	c110598
914	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
915	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
916	C₅H₁₁N	Cyclopentanamine	cypentam
917	C₅H₁₁N	Piperidine	piper
918	C₄H₁₂N₂	1,2-Butanediamine	c4426486
919	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
920	Li₂CO₃	Lithium Carbonate	li2co3
921	Na₂CO₃	Sodium Carbonate	na2co3
922	C₂O₄^--	oxalate anion	c2o4
923	N₂O₄	Dinitrogen tetroxide	n2o4
924	C₂H₃NO₃	Oxamic acid	oxamic
925	C₄H₄O₂	2(5H)-Furanone	furanone
926	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
927	C₂H₄N₂O₂	Oxalamide	oxalamide
928	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
929	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
930	C₄H₅NO	3-Methylisoxazole	isox3m
931	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
932	C₄H₅NS	4-Methylthiazole	c693958
933	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
934	C₅H₆O	2-methylfuran	furan2m
935	C₅H₆O	3-Methylfuran	furan3m
936	C₅H₆S	Thiophene, 2-methyl-	c554143
937	C₅H₆S	Thiophene, 3-methyl-	c616444
938	C₄H₆O₂	2,3-Butanedione	c431038
939	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
940	C₄H₆O₂	Crotonic Acid	crot
941	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
942	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
943	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
944	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
945	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
946	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
947	C₄H₆OS	Vinyl sulfoxide	c1115157
948	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
949	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
950	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
951	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
952	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
953	C₄H₇NO	2-Pyrrolidinone	c616455
954	C₄H₇NO	Ethoxyacetonitrile	etoaccn
955	C₄H₇NO	Methacrylamide	c79390
956	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
957	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
958	C₃H₇ONO	Propyl nitrite	prono
959	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
960	CH₃CH(NH₂)COOH	Alanine	alanine
961	CH₃NHCH₂COOH	Sarcosine	sarcosine
962	NH₂CH₂CH₂COOH	β–alanine	betaalanine
963	NH₂COOC₂H₅	Urethane	urethane
964	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
965	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
966	C₅H₈O	Methyl cyclopropyl ketone	c765435
967	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
968	NH₂CONHC₂H₅	Urea, ethyl-	c625525
969	C₄H₈O₂	1,3-Dioxane	dioxan13
970	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
971	C₄H₈O₂	1,4-Dioxane	dioxan14
972	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
973	C₄H₈OS	s-Ethyl thioacetate	c625605
974	C₃H₈O₃	1,2,3-Propanetriol	glycerin
975	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
976	C₄H₉NO	Butanamide	c541355
977	C₄H₉NO	Propanamide, 2-methyl-	c563837
978	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
979	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
980	C₅H₁₀O	2-Pentanone	mpk
981	C₅H₁₀O	Cyclopentanol	c96413
982	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
983	C₅H₁₀O	Pentanal	pal
984	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
985	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
986	C₅H₁₀S	Cyclopentanethiol	c1679078
987	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
988	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
989	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
990	C₄H₁₀O₂	1,3-Butanediol	budiol13
991	C₄H₁₀O₂	1,4-Butanediol	budiol14
992	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
993	C₄H₁₀OS	Diethyl sulfoxide	c70291
994	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
995	C₄H₁₁NO	Diethylhydroxylamine	c3710847
996	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
997	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
998	C₅H₁₂O	1-Pentanol	pentanol1
999	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1000	C₅H₁₂O	2-Pentanol	peol2
1001	C₅H₁₂O	3-Pentanol	pentan3ol
1002	C₅H₁₂O	Butane, 1-methoxy-	meobu
1003	C₅H₁₂O	Propane, 1-ethoxy-	proet
1004	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1005	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1006	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1007	C₅H₁₂S	1-Pentanethiol	c110667
1008	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1009	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1010	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1011	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1012	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1013	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1014	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1015	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1016	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1017	B₂F₄	Diboron tetrafluoride	b2f4
1018	B₂Cl₄	Diboron tetrachloride	b2cl4
1019	C₂F₄	Tetrafluoroethylene	c2f4
1020	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1021	C₂FCl₃	fluorotrichloroethene	c2fcl3
1022	C₂Cl₄	Tetrachloroethylene	c2cl4
1023	AsF₅	Arsenic pentafluoride	asf5
1024	PCl₅	Phosphorus pentachloride	pcl5
1025	SF₅	Sulfur pentafluoride	sf5
1026	SbCl₅	Antimony pentachloride	sbcl5
1027	BrF₅	bromine pentafluoride	brf5
1028	ClF₅	chlorinepentafluoride	clf5
1029	IF₅	pentafluoroiodine	if5
1030	CF₃CHO	trifluoroacetaldehyde	cf3cho
1031	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1032	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1033	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1034	CF₃COOH	trifluoroacetic acid	cf3cooh
1035	C₄H₃ClO	Furan, 2-chloro	fur2cl
1036	C₄H₃ClO	Furan,3-chloro	fur3cl
1037	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1038	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1039	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1040	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1041	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1042	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1043	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1044	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1045	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1046	C₆H₅CH₂	benzyl radical	benzyl
1047	C₆H₅CH₃	toluene	toluene
1048	C₇H₈	cycloheptatriene	cht
1049	C₇H₈	Norbornadiene	norbor
1050	C₇H₈	Quadricyclane	qucy
1051	C₇H₁₄	cycloheptane	c7h14
1052	C₇H₁₆	2-methylhexane	2mhex
1053	C₇H₁₆	3-methylhexane	hex3m
1054	C₇H₁₆	heptane	heptane
1055	C₆H₇N	2-Methylpyridine	mp
1056	C₆H₅NH₂	aniline	aniline
1057	C₆H₁₃N	2-Methylpiperidine	pip2m
1058	C₆H₁₃N	cyclohexanamine	cham
1059	C₆H₁₅N	triethylamine	tea
1060	N₂O₅	Dinitrogen pentoxide	n2o5
1061	C₄H₂O₃	Maleic Anhydride	malan
1062	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1063	C₆H₅O	phenoxy radical	phenoxy
1064	C₅H₅NO	2(1H)-Pyridinone	c72762006
1065	C₅H₅NO	2(3H)-Pyridinone	c9000048
1066	C₅H₅NO	2(5H)-Pyridinone	c9000037
1067	C₅H₅NO	2-Pyridinol	c109104
1068	C₅H₅NO	3(2H)-Pyridinone	c9000004
1069	C₅H₅NO	3(4H)-Pyridinone	c9000026
1070	C₅H₅NO	3(6H)-Pyridinone	c9000015
1071	C₅H₅NO	3-Pyridinol	c109002
1072	C₅H₅NO	4(1H)-Pryidinone	c9000060
1073	C₅H₅NO	4(3H)-Pryidinone	c9000059
1074	C₅H₅NO	4-Pyridinol	c626642
1075	C₆H₅OH	phenol	phenol
1076	C₆H₆O	2,4-Cyclohexadienone	c24599573
1077	C₆H₅SH	Benzenethiol	phsh
1078	HO₂CCHNH₂CH₂OH	Serine	serine
1079	C₄H₈O₂S	Sulfolane	sulfolane
1080	CH(C₂H₃)₃	trivinyl methane	tvm
1081	C₆H₁₀O	cyclohexanone	chexo
1082	C₆H₁₂O	hexanal	c6h12o
1083	C₃H₇OC₃H₇	di-n-propyl ether	propr
1084	CF₃COF	trifluoroacetyl fluoride	cf3cof
1085	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1086	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1087	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1088	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1089	C₆H₅F	Fluorobenzene	bzf
1090	C₆H₅Cl	chlorobenzene	bzcl
1091	C₆H₅Br	bromobenzene	bzbr
1092	C₆H₅CCH	phenylacetylene	phac
1093	C₈H₆	benzocyclobutadiene	bcbd
1094	C₈H₆	Pentalene	pentalene
1095	C₆H₅CHCH₂	Styrene	styrene
1096	C₈H₈	cyclooctatetraene	cot
1097	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1098	CH₃C₆H₄CH₃	meta-xylene	mxylene
1099	CH₃C₆H₄CH₃	paraxylene	pxylene
1100	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1101	C₈H₁₆	cyclooctane	cyclooct
1102	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1103	C₈H₁₈	Octane	c8h18
1104	C₆H₅CN	phenyl cyanide	phcn
1105	C₄O₄^--	squarate dianion	c4o4--
1106	S₄N₄	Tetrasulfur tetranitride	s4n4
1107	S₈	Octasulfur	s8
1108	C₆H₄O₂	parabenzoquinone	pbq
1109	C₄H₄N₂O₂	Uracil	uracil
1110	C₆H₅OCH₃	Anisole	anisole
1111	C₆H₁₂O₂	Methyl pivalate	c598981
1112	C₆H₁₂O₂	Hexanoic acid	hexa
1113	C₄F₄	tetrafluorcyclobutadiene	c4f4
1114	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1115	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1116	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1117	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1118	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1119	C₂F₆	hexafluoroethane	c2f6
1120	IF₇	Iodine heptafluoride	if7
1121	C₆H₄F₂	metadifluorobenzene	mdfb
1122	C₆H₄F₂	orthodifluorobenzene	odfb
1123	C₉H₈	Indene	indene
1124	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1125	C₉H₁₂	n-propyl benzene	prbz
1126	C₉H₂₀	Nonane	nonane
1127	C₅H₄N₄	purine	purine
1128	C₈H₇N	Indole	indole
1129	C₆H₅NO₂	Nitrobenzene	c6h5no2
1130	C₆H₅COOH	benzoic acid	benzo
1131	CH₃COC₆H₅	acetophenone	acph
1132	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1133	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1134	C₈H₁₈O	1-Octanol	octanol
1135	C₁₀H₁₆	adamantane	adamantane
1136	C₆N₄	Tetracyanoethylene	tcne
1137	C₆N₄^-	tetracyanoethylene anion	tcne-
1138	C₄F₆	perfluorobutadiene	c4f6
1139	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1140	C₃F₈	perfluoropropane	c3f8
1141	Fe(CO)₅	Iron pentacarbonyl	ipc
1142	Fe(C₅H₅)₂	ferrocene	fecp2
1143	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1144	C₁₂H₈	Acenaphthylene	acenaph
1145	C₁₂H₁₀	biphenyl	biphenyl
1146	C₁₂H₁₀	Heptalene	heptalene
1147	C₆H₁₂O₆	Inositol	inositol
1148	C₆F₆	hexafluorobenzene	c6f6
1149	C₁₄H₁₀	Anthracene	anth
1150	C₁₄H₁₀	Phenanthrene	phenanthrene
1151	C₁₂H₁₀N₂	azobenzene	azobenzene
1152	C₁₆H₁₀	Pyrene	pyrene
1153	C₁₈H₁₂	Tetracene	tetracene
1154	C₁₉H₁₆	Triphenylmethane	tpm
1155	C₂₄H₁₂	Coronene	coronene
1156	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