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

List of which calculations are completed at PBE1PBE /6-311G*

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	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	CH	Methylidyne	²Π_1/2	C_∞v
81	SiH	Silylidyne	²Π	C_∞v
82	SiH^-	silicon monohydride anion	³Σ	C_∞v
83	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
84	GeH	germylidene	²Π	C_∞v
85	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
86	CH₂	Methylene	³B₁	C_2v
87	CH₂	Methylene	³Σ_G	D_∞h
88	CH₂	Methylene	¹A₁	C_2v
89	CH₂^-	methylene anion	²B₁	C_2v
90	CH₂⁺	methylene cation	²A₁	C_2v
91	CH₂⁺	methylene cation	²Π	D_∞h
92	SiH₂	silicon dihydride	¹A₁	C_2v
93	SiH₂	silicon dihydride	³B₁	C_2v
94	GeH₂	germylene	¹A₁	C_2v
95	GeH₂^-	germylene anion	²B₁	C_2v
96	CH₃	Methyl radical	²A₁	D_3h
97	CH₃^-	methyl anion	¹A₁	C_3v
98	CH₃⁺	methyl cation	¹A₁^'	D_3h
99	SiH₃	Silyl radical	²A₁	C_3v
100	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
101	GeH₃	Germyl radical	²A₁	C_3v
102	GeH₃⁺	germyl cation	¹A₁^'	D_3h
103	CD₄	methane-d4	¹A₁	T_d
104	CH₂D₂	methane-d2	¹A₁	C_2v
105	CH₃D	methane-d	¹A₁	C_3v
106	CH₄	Methane	¹A₁	T_d
107	CH₄^-	Methane anion	²A₁	T_d
108	CH₄^-	Methane anion	²A₁	C_3v
109	CHD₃	methane-d3	¹A₁	C_3v
110	SiH₂D₂	silane-d2
111	SiH₄	Silane	¹A₁	T_d
112	GeH₄	Germane	¹A₁	T_d
113	SiH₅⁺	Silane, protonated
114	N	Nitrogen atom	⁴S	K_h
115	N	Nitrogen atom	²D	K_h
116	N⁺	Nitrogen atom cation	³P	K_h
117	P	Phosphorus atom	⁴S	K_h
118	V	Vanadium atom	⁴F	K_h
119	V⁺	Vanadium atom cation	⁵D	K_h
120	As	Arsenic atomic	⁴S	K_h
121	As^-	Arsenic anion	³P	K_h
122	As⁺	Arsenic cation	³P	K_h
123	PH	phosphorus monohydride	³Σ^-	C_∞v
124	AsH	Arsenic monohydride	³Σ	C_∞v
125	AsH	Arsenic monohydride	¹Σ	C_∞v
126	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
127	NH₂	Amino radical	²B₁	C_2v
128	NH₂⁺	Amino cation	³B₁	C_2v
129	NH₂⁺	Amino cation	¹A₁	C_2v
130	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
131	NH₃	Ammonia	¹A₁	C_3v
132	NH₃^-	Ammonia anion	²A₁	C_3v
133	NH₃⁺	ammonia cation	²A₂^"	D_3h
134	PH₃	Phosphine	¹A₁	C_3v
135	PH₃⁺	Phosphine cation	²A₁	C_3v
136	AsH₃	Arsine	¹A₁	C_3v
137	AsH₃⁺	Arsine cation	²A₁	C_3v
138	AsH₄⁺	Arsonium
139	NH₄	Ammonium radical
140	NH₄⁺	ammonium cation	¹A₁	T_d
141	PH₄	Phosphoranyl radical
142	PH₄⁺	phosphonium cation
143	O	Oxygen atom	³S	K_h
144	O⁺	Oxygen atom cation	⁴S	K_h
145	S	Sulfur atom	³P	K_h
146	S	Sulfur atom
147	S^-	Sulfur atom anion	²P	K_h
148	S⁺	Sulfur atom cation	⁴S	K_h
149	Se	Selenium atom	³P	K_h
150	Se^-	Selenium atom anion	²P	K_h
151	Se⁺	Selenium atom cation	⁴S	K_h
152	OH	Hydroxyl radical	²Π	C_∞v
153	OH^-	hydroxide anion	¹Σ	C_∞v
154	OH⁺	hydoxyl cation	³Σ	C_∞v
155	HS	Mercapto radical	²Π	C_∞v
156	HS^-	mercapto anion	¹Σ	C_∞v
157	HS⁺	sulfur monohydride cation	³Σ	C_∞v
158	CrH	Chromium hydride	⁶Σ	C_∞v
159	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
160	HSe	Selenium monohydride	²Π	C_∞v
161	HSe^-	selenium monohydride anion	¹Σ	C_∞v
162	HSe⁺	selenium monohydride cation	³Σ	C_∞v
163	H₂O	Water	¹A₁	C_2v
164	H₂O^-	water anion	²A₁	C_2v
165	H₂O^-	water anion	²A^'	C_s
166	H₂O⁺	water cation	²B₁	C_2v
167	HDO	Water-d1	¹A₁	C_2v
168	H₂S	Hydrogen sulfide	¹A₁	C_2v
169	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
170	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
171	H₂Se	Hydrogen selenide	¹A₁	C_2v
172	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
173	H₃O⁺	hydronium cation	¹A₁	C_3v
174	H₃S⁺	Sulfonium cation	¹A₁	C_3v
175	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
176	F	Fluorine atom	²P	K_h
177	F^-	Fluorine atom anion	¹S	K_h
178	F⁺	Fluorine atom cation	³S	K_h
179	F⁺	Fluorine atom cation	¹D	K_h
180	Cl	Chlorine atom	²P	K_h
181	Cl^-	Chlorine atom anion	¹S	K_h
182	Cl⁺	Chlorine atom cation	³P	K_h
183	Cl⁺	Chlorine atom cation	¹D	K_h
184	Br	Bromine atom	²P	K_h
185	Br^-	Bromine atom anion	¹S	K_h
186	Br⁺	Bromine atom cation	³P	K_h
187	HF	Hydrogen fluoride	¹Σ	C_∞v
188	HF^-	hydrogen fluoride anion	²Σ	C_∞v
189	HF⁺	hydrogen fluoride cation	²Π	C_∞v
190	HCl	Hydrogen chloride	¹Σ	C_∞v
191	HCl^-	hydrogen chloride anion	²Σ	C_∞v
192	HCl⁺	hydrogen chloride cation	²Π	C_∞v
193	HBr	hydrogen bromide	¹Σ	C_∞v
194	HBr^-	hydrogen bromide anion	²Σ	C_∞v
195	HBr⁺	hydrogen bromide cation	²Π	C_∞v
196	HI⁺	Hydrogen iodide cation
197	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
198	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
199	H₂I⁺	Iodonium
200	Ne	Neon atom	¹S	K_h
201	Ne	Neon atom
202	Ne⁺	Neon atom cation	²P	K_h
203	Ar	Argon atom	¹S	K_h
204	Kr	Krypton atom	¹S	K_h
205	Kr⁺	Krypton cation	²P	K_h
206	HeLi⁺	Helium Lithium cation
207	NeH	neon hydrogen	²Σ	C_∞v
208	ArH⁺	Argon hydride cation	¹Σ	C_∞v
209	KrH⁺	Protonated Krypton	¹Σ	C_∞v
210	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
211	Li₂	Lithium diatomic	¹Σ_g	D_∞v
212	NaLi	lithium sodium	¹Σ	C_∞v
213	Na₂	Sodium diatomic	¹Σ_g	D_∞h
214	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
215	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
216	NaK⁺	Sodium Potassium diatomic cation		1
217	K₂	Potassium diatomic	¹Σ_g	D_∞h
218	LiBe	Lithium Beryllium	²Σ	C_∞v
219	LiMg	Lithium magnesium	²Σ	C_∞v
220	NaBe	Sodium Beryllium	²Σ	C_∞v
221	NaMg	Sodium Magnesium	²Σ	C_∞v
222	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
223	Be₂	Beryllium diatomic	³Π_g	D_∞h
224	BeMg	Beryllium Magnesium	¹Σ	C_∞v
225	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
226	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
227	LiB	Lithium boride	³Π	C_∞v
228	LiAl	Lithium Aluminum
229	NaAl	Sodium aluminum	¹Σ	C_∞v
230	BeB	Beryllium monoboride	²Π	C_∞v
231	B₂	Boron diatomic	³Σ_g	D_∞h
232	B₂	Boron diatomic	¹Σ_g	D_∞h
233	B₂	Boron diatomic	⁵Σ_u	D_∞h
234	B₂⁺	Boron diatomic cation	²Π	D_∞h
235	BAl	Boron Aluminum	³Σ	C_∞v
236	BGa	Boron Gallium	³Σ	C_∞v
237	AlGa	Aluminum Gallium	³Σ	C_∞v
238	AlGa	Aluminum Gallium	¹Σ	C_∞v
239	Ga₂	Gallium diatomic	³P_iu
240	HBBH	Diborane(2)	³Σ_G	D_∞h
241	LiBH₄	Lithium borohydride	¹A₁	C_3v
242	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
243	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
244	B₂H₆	Diborane	¹A_g	D_2h
245	B₂H₆⁺	Diborane cation
246	Al₂H₆	dialane	¹A_G	D_2h
247	Ga₂H₆	digallane	¹A_G	D_2h
248	LiC	Lithium Carbide	⁴Σ	C_∞v
249	BeC	Beryllium Carbide	³Σ^-	C_∞v
250	BeC	Beryllium Carbide
251	CaC	Calcium monocarbide
252	BC	boron monocarbide	⁴Σ^-	C_∞v
253	AlC	Aluminum carbide	⁴Σ	C_∞v
254	BSi	Boron silicide	⁴Σ	C_∞v
255	BSi	Boron silicide	²Σ	C_∞v
256	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
257	C₂	Carbon diatomic	³Σ_g^-
258	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
259	SiC	silicon monocarbide	³Σ	C_∞v
260	SiC	silicon monocarbide	¹Σ	C_∞v
261	GeC	Germanium monocarbide	¹Σ	C_∞v
262	GeC	Germanium monocarbide
263	SiGe	Silicon Germanium
264	C₂H	Ethynyl radical	²Σ	C_∞v
265	C₂H^-	Ethynyl anion	¹Σ	C_∞v
266	C₂H₂	Acetylene	¹Σ_g	D_∞h
267	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
268	C₂H₂⁺	acetylene cation
269	CCH₂	vinylidene	³B₂	C_2v
270	H₂CC^-	vinylidene anion
271	HCCH^-	acetylene anion
272	HCCH^-	acetylene anion
273	Si₂H₂	disilyne
274	Si₂H₂	disilyne
275	Si₂H₂	disilyne
276	Si₂H₂	disilyne
277	CH₃Li	methyl lithium	¹A₁	C_3v
278	CH₂BH	methyleneborane	¹A₁	C_2v
279	C₂H₃	vinyl	²A^'	C_s
280	C₂H₃^-	vinyl anion	¹A^'	C_s
281	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
282	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
283	C₂H₄	Ethylene	¹A_g	D_2h
284	C₂H₄^-	Ethylene anion	²A_g	C_2h
285	C₂H₄⁺	Ethylene cation	²B₃	D₂
286	Si₂H₄	Disilene
287	Si₂H₄	Disilene
288	Si₂H₄	Disilene
289	CH₃BH₂	methylborane	¹A^'	C_s
290	C₂H₅	Ethyl radical	²A^'	C_s
291	C₂H₅^-	Ethyl anion	¹A^'	C_s
292	C₂H₆	Ethane	¹A_1g	D_3d
293	C₂H₆	Ethane	¹A₁^'	D_3h
294	C₂H₆⁺	ethane cation	²B_g	C_2h
295	C₂H₆⁺	ethane cation	²A_g	C_i
296	Si₂H₆	disilane	¹E_u	D_3d
297	C₂H₇⁺	Ethane, protonated	¹A	C₂
298	LiN	Lithium Nitride	³Σ	C_∞v
299	LiP	Lithium monophosphide
300	LiP	Lithium monophosphide
301	BeN	Beryllium mononitride	⁴Σ	C_∞v
302	BeN	Beryllium mononitride	²Π	C_∞v
303	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
304	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
305	MgN	Magnesium Nitride
306	MgN	Magnesium Nitride
307	BP	Boron monophosphide	³Π	C_∞v
308	BP	Boron monophosphide	¹Σ	C_∞v
309	AlP	Aluminum monophosphide	³Σ	C_∞v
310	AlP	Aluminum monophosphide	³Π	C_∞v
311	AlP	Aluminum monophosphide	¹Σ	C_∞v
312	GaN	Gallium mononitride	³Π	C_∞v
313	GaN	Gallium mononitride	¹Σ	C_∞v
314	GaP	Gallium monophosphide	³Σ	C_∞v
315	GaP	Gallium monophosphide	¹Σ	C_∞v
316	GaAs	Gallium arsenide	³Π
317	GaAs	Gallium arsenide	¹Σ
318	BN	boron nitride	³Π	C_∞v
319	BN	boron nitride	¹Σ	C_∞v
320	CN	Cyano radical	²Σ	C_∞v
321	CN^-	cyanide anion	¹Σ	C_∞v
322	SiP	Silicon monophosphide	²Π	C_∞v
323	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
324	N₂	Nitrogen diatomic
325	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
326	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
327	PN	Phosphorus mononitride	¹Σ	C_∞v
328	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
329	AsN	Arsenic mononitride	¹Σ	C_∞v
330	AsP	Arsenic monophosphide	¹Σ	C_∞v
331	HCN	Hydrogen cyanide	¹Σ	C_∞v
332	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
333	HNC⁺	hydrogen isocyanide cation
334	HCP⁺	Phosphaethyne cation
335	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
336	LiNH₂	lithium amide
337	HBNH	Boranimine	¹Σ	C_∞v
338	CNH₂	Aminomethylidyne radical	²B₂	C_2v
339	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
340	HCNH	methyleneazane	²A^'	CS cis
341	HCNH	methyleneazane	²A^'	CS trans
342	H₂NN	Isodiazene
343	N₂H₂	(E)-diazene	¹A_g	C_2h
344	N₂H₂	(Z)-Diazene	¹A₁	C_2v
345	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
346	CH₂NH	Methanimine	¹A^'	C_s
347	CH₂NH⁺	Methanimine cation
348	CHNH₂	aminomethylene
349	CHNH₂⁺	Aminocarbene cation
350	CH₂PH	Phosphaethene	¹A^'	C_s
351	BH₂NH₂	Boranamine
352	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
353	N₂H₄	Hydrazine	¹A	C₂
354	N₂H₄⁺	hydrazine cation	²A_G	C_2h
355	CH₃NH₂	methyl amine	¹A^'	C_s
356	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
357	SiH₃NH₂	Silane, amino
358	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
359	BH₃PH₃	borane phosphine
360	BH₃NH₃	borane ammonia	¹A₁	C_3v
361	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
362	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
363	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
364	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
365	N₂H₇⁺	ammonia ammonium dimer
366	LiO	lithium oxide	²Σ	C_∞v
367	LiS	Lithium monosulfide	²Π	C_∞v
368	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
369	NaO	sodium monoxide	²Σ	C_∞v
370	KO	Potassium monoxide	²Σ	C_∞v
371	KO⁺	Potassium monoxide cation	³Σ	C_∞v
372	NaS	Sodium sulfide	²Π	C_∞v
373	LiSe	Lithium monoselenide
374	BeO	beryllium oxide	¹Σ	C_∞v
375	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
376	CaO	Calcium monoxide	¹Σ	C_∞v
377	CaS	Calcium sulfide	¹Σ	C_∞v
378	BO	boron monoxide	²Σ	C_∞v
379	ScO	Scandium monoxide	²Σ	C_∞v
380	GaO	Gallium monoxide	²Σ	C_∞v
381	GaS	Gallium monosulfide
382	CO	Carbon monoxide	¹Σ	C_∞v
383	CO^-	carbon monoxide anion	²Π	C_∞v
384	CO⁺	carbon monoxide cation	²Σ	C_∞v
385	SiO	Silicon monoxide	¹Σ	C_∞v
386	SiS	silicon monosulfide	¹Σ	C_∞v
387	TiO	Titanium monoxide	³Δ	C_∞v
388	CSe	Carbon monoselenide	¹Σ	C_∞v
389	GeO	Germanium monoxide	¹Σ	C_∞v
390	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
391	GeS	Germanium monosulfide	¹Σ	C_∞v
392	SiSe	Silicon Monoselenide
393	SiSe⁺	Silicon Monoselenide cation
394	GeSe	Germanium monoselenide
395	NO	Nitric oxide	²Π	C_∞v
396	NO^-	nitric oxide anion	³Σ	C_∞v
397	NO⁺	nitric oxide cation	¹Σ	C_∞v
398	NS	Mononitrogen monosulfide	²Π	C_∞v
399	NS^-	nitrogen sulfide anion	³Σ	C_∞v
400	PO	Phosphorus monoxide	²Π	C_∞v
401	PS	phosphorus sulfide	²Σ	C_∞v
402	VO	Vanadium monoxide	⁴Σ^-
403	NSe	Nitrogen monoselenide	²Π	C_∞v
404	AsS	Arsenic monosulfide	²Π	C_∞v
405	PSe	Phosphorus monoselenide	²Π	C_∞v
406	AsSe	Arsenic monoselenide	²Π	C_∞v
407	O₂	Oxygen diatomic	³Σ_g	D_∞h
408	O₂	Oxygen diatomic	¹Δ_g	D_∞h
409	O₂^-	oxygen diatomic anion	²Π	D_∞h
410	O₂^--	dioxygen dianion
411	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
412	SO	Sulfur monoxide	³Σ	C_∞v
413	SO	Sulfur monoxide	¹Σ	C_∞v
414	SO⁺	sulfur monoxide cation	²Π	C_∞v
415	S₂	Sulfur diatomic	³Σ_g	D_∞h
416	SeO	Selenium monoxide	³Σ	C_∞v
417	Se₂	Selenium diatomic	³Σ_g	D_∞h
418	LiOH	lithium hydroxide	¹Σ	C_∞v
419	KOH	Potassium hydroxide	¹Σ	C_∞v
420	BeOH	beryllium monohydroxide	²A^'	C_s
421	BeOH	beryllium monohydroxide	²Σ	C_∞v
422	HBO	Boron hydride oxide	¹Σ	C_∞v
423	HBS	hydrogen boron sulfide	¹Σ	C_∞v
424	COH	Hydroxymethylidyne
425	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
426	HCO	Formyl radical	²A^'	C_s
427	HCO^-	formyl anion	¹A^'	C_s
428	HCO⁺	Formyl cation	¹Σ	C_∞v
429	HNO	Nitrosyl hydride	¹A^'	C_s
430	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
431	NOH	Hydroxyimidogen	³A^"	C_s
432	NOH⁺	O-protonated nitric oxide	²A^'	C_s
433	HO₂	Hydroperoxy radical	²A^"	C_s
434	HO₂⁺	Hydroperoxy cation	³A^"	C_s
435	HSO⁺	Sulfur Monoxide, S-protonated
436	SOH	Sulfur Hydroxide
437	SOH⁺	Sulfur Monoxide, protonated
438	HS₂	Thiosulfeno radical	²A^"	C_s
439	H₂CO	Formaldehyde	¹A₁	C_2v
440	H₂CO^-	formaldehyde anion	²A^'	C_s
441	H₂CO^-	formaldehyde anion
442	H₂CO⁺	formaldehyde cation	²B₂	C_2v
443	HOCH	hydroxycarbene	¹A^'	CS trans
444	HOCH	hydroxycarbene	¹A^'	CS cis
445	H₂CS	Thioformaldehyde	¹A₁	C_2v
446	H₂CS^-	thioformaldehyde anion
447	H₂CS^-	thioformaldehyde anion
448	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
449	H₂CSe	Selenoformaldehyde
450	H₂NO	nitroxide	²B₁	C_2v
451	H₂NO	nitroxide	²A^'	C_s
452	H₂O₂	Hydrogen peroxide	¹A	C₂
453	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
454	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
455	H₂OO	water oxide
456	HOSH	hydrogen thioperoxide
457	H₂S₂	Disulfane	¹A	C₂
458	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
459	H₂Se₂	hydrogen diselenide
460	CH₂OH	Hydroxymethyl radical	²A	C₁
461	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
462	CH₃O^-	methoxy anion	¹A₁	C_3v
463	CH₃O⁺	Methoxy cation	³A₁	C_3v
464	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
465	NH₂OH	hydroxylamine	¹A^'	C_s
466	NH₂OH⁺	Hydroxylamine cation
467	NH₃O	Ammonia Oxide	¹A₁	C_3v
468	H₂POH	Phosphinous acid	¹A₁^'	CS trans
469	H₂POH	Phosphinous acid	¹A₁^'	CS cis
470	H₃PO	Phosphine oxide	¹A₁	C_3v
471	NH₂SH	Thiohydroxylamine
472	NH₂SH	Thiohydroxylamine
473	NH₃S	sulfidoazane
474	CH₃OH	Methyl alcohol	¹A^'	C_s
475	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
476	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
477	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
478	CH₃OH⁺	Methyl alcohol cation	²A	C₁
479	CH₃SH	Methanethiol	¹A^'	C_s
480	CH₃SH⁺	Methanethiol cation	²A^"	C_s
481	SiH₃OH	silanol
482	NH₂OH₂⁺	protonated hydroxylamine
483	NH₃OH⁺	N-protonated hydroxylamine
484	H₂OH₂O	water dimer	¹A^'	C_s
485	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
486	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
487	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
488	LiF	lithium fluoride	¹Σ	C_∞v
489	LiCl	lithium chloride	¹Σ	C_∞v
490	NaF	sodium fluoride	¹Σ	C_∞v
491	NaF⁺	sodium fluoride cation	²Σ	C_∞v
492	NaCl	Sodium Chloride	¹Σ	C_∞v
493	LiBr	Lithium Bromide	¹Σ	C_∞v
494	LiI	Lithium Iodide
495	NaI	Sodium Iodide
496	LiF⁺	lithium fluoride cation	²Π	C_∞v
497	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
498	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
499	TiCl	Titanium Monochloride	⁴Σ	C_∞v
500	ZnF	Zinc monofluoride	²Σ	C_∞v
501	CaBr	Calcium monobromide
502	BF	Boron monofluoride	¹Σ	C_∞v
503	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
504	AlCl	Aluminum monochloride	¹Σ	C_∞v
505	ScF	Scandium monofluoride	¹Σ	C_∞v
506	BBr	Boron monobromide	¹Σ	C_∞v
507	GaF	Gallium monofluoride	¹Σ	C_∞v
508	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
509	AlBr	Aluminum monobromide
510	GaCl	Gallium monochloride	¹Σ_G	C_∞v
511	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
512	GaBr	Gallium monobromide
513	CF	Fluoromethylidyne	²Π	C_∞v
514	SiF	silicon monofluoride	²Π	C_∞v
515	SiF^-	silicon monofluoride anion	³Σ	C_∞v
516	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
517	SiCl	Clorosilylidyne	²Π	C_∞v
518	CBr	Carbon monobromide	²Π	C_∞v
519	GeF	Germanium monofluoride	²Π	C_∞v
520	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
521	GeCl	Germanium monochloride	²Π	C_∞v
522	GeCl⁺	Germanium monochloride cation
523	SiBr	Silicon monobromide	²Π	C_∞v
524	SiBr⁺	Silicon monobromide cation
525	NCl	nitrogen monochloride	³Σ	C_∞v
526	AsF	Arsenic monofluoride	³Σ	C_∞v
527	AsF	Arsenic monofluoride	¹Δ	C_∞v
528	NBr	nitrogen monobromide	³Σ^-	C_∞v
529	AsCl	Arsenic monochloride	³Σ	C_∞v
530	PBr	Phosphorus monobromide
531	FO	Oxygen monofluoride	²Π	C_∞v
532	ClO	Monochlorine monoxide	²Π	C_∞v
533	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
534	SF	Monosulfur monofluoride	²Π	C_∞v
535	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
536	SCl	sulfur monochloride	²Π	C_∞v
537	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
538	BrO	Bromine monoxide	²Π	C_∞v
539	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
540	BrO⁺	Bromine monoxide cation
541	SeF	Selenium monofluoride	²Π	C_∞v
542	SBr	Sulfur monobromide radical
543	SBr⁺	Sulfur monobromide cation
544	SeCl	Selenium monochloride	²Π	C_∞v
545	SeBr	Selenium monobromide
546	BrCl	Bromine monochloride	¹Σ	C_∞v
547	F₂	Fluorine diatomic	¹Σ_g	D_∞h
548	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
549	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
550	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
551	ClF⁺	clorine monofluoride cation	²Π	C_∞v
552	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
553	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
554	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
555	BrF	Bromine monofluoride	¹Σ	C_∞v
556	IF	Iodine monofluoride	¹Σ	C_∞v
557	Br₂	Bromine diatomic	¹Σ_g	D_∞h
558	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
559	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
560	ICl	Iodine monochloride	¹Σ	C_∞v
561	IBr	Iodine monobromide	¹Σ	C_∞v
562	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
563	HCF	Fluoromethylene	¹A^'	C_s
564	HCF	Fluoromethylene	³A^"	C_s
565	HCCl	Chloromethylene	¹A^'	C_s
566	HCCl	Chloromethylene	³A^"	C_s
567	HSiF	fluorosilylene
568	HSiCl	Chlorosilylene
569	HSiBr	monobromosilylene
570	CHBr	bromomethylene	¹A^'	C_s
571	CHBr	bromomethylene	³A^"	C_s
572	HOF	Hypofluorous acid	¹A^'	C_s
573	HOCl	hypochlorous acid	¹A^'	C_s
574	HOCl⁺	hypochlorous acid cation
575	HOBr	Hypobromous acid	¹A^'	C_s
576	HOBr⁺	Hypobromous acid cation	²A^"	C_s
577	F₂H⁺	Fluorine, protonated	¹A^'	C_s
578	ClFH⁺	Chlorine fluoride, F-protonated
579	FClH⁺	Chlorine fluoride, Cl-protonated
580	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
581	CH₂Br	bromomethyl radical	²A^'	C_s
582	CH₂Br	bromomethyl radical
583	CH₂F	fluoromethyl radical	²A	C_s
584	CH₂F⁺	fluoromethyl cation
585	CH₂Cl⁺	chloromethyl cation
586	CH₂Cl	chloromethyl radical	²A^'	C_s
587	CH₂Cl	chloromethyl radical	²B₁	C_2v
588	NH₂Cl	chloramine	¹A^'	C_s
589	CH₃F⁺	methyl fluoride cation
590	CD₃F	methylfluoride-d3	¹A₁	C_3v
591	CH₃F	Methyl fluoride	¹A₁	C_3v
592	CD₃Cl	methyl chloride d3	¹A₁	C_3v
593	CH₃Cl	Methyl chloride	¹A₁	C_3v
594	CH₃Cl⁺	Methyl chloride cation
595	SiH₃F	monofluorosilane	¹A₁	C_3v
596	SiH₃Cl	chlorosilane	¹A₁	C₁
597	CH₃Br	methyl bromide	¹A₁	C_3v
598	GeH₃F	monofluorogermane
599	GeH₃Cl	monochlorogermane
600	SiH₃Br	bromosilane	¹A₁	C_3v
601	NH₃Cl⁺	protonated monochloroammonia
602	CH₃ClH⁺	methyl chloride, protonated
603	NH₄Cl	Ammonium chloride
604	LiNe⁺	Lithium Neon cation
605	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
606	Ar₂	Argon diatomic	¹S_g	D_∞h
607	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
608	Li₃	Lithium trimer	²B₂	C_2v
609	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
610	C₃	carbon trimer	¹Σ_g	D_∞h
611	C₃	carbon trimer	¹A₁	C_2v
612	SiC₂	Silicon dicarbide
613	C₃H₃	cyclopropenyl radical	²A^'	C_s
614	C₃H₄	cyclopropene	¹A₁	C_2v
615	CH₂CCH₂	allene	¹A₁	D_2d
616	CH₃CCH	propyne	¹A^'	C_3v
617	C₃H₅	Allyl radical	²A₂	C_2v
618	C₃H₅	Allyl radical	²A^"	C_s
619	CH₃CHCH	1-propenyl radical	²A^'	C_s
620	C₃H₆	Cyclopropane	¹A₁^'	D_3h
621	CH₂CHCH₃	Propene	¹A^'	C_s
622	C₃H₇	n-Propyl radical	²A^"	C₁
623	C₃H₇⁺	cyclopropane, protonated
624	CH₃CHCH₃	Isopropyl radical	²A	C₂
625	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
626	C₃H₈	Propane	¹A₁	C_2v
627	Si₃H₈	trisilane
628	LiCN	lithium cyanide	¹Σ	C*V LiCN
629	LiCN	lithium cyanide	¹A^'	C_s
630	LiCN	lithium cyanide	¹Σ	C*V LiNC
631	NaCN	Sodium Cyanide	¹Σ	C_∞v
632	NaCN	Sodium Cyanide	¹A	C_s
633	NaCN	Sodium Cyanide	¹Σ	C_∞v
634	KCN	Potassium cyanide	¹Σ	C_∞v
635	KCN	Potassium cyanide	¹Σ	C_∞v
636	KCN	Potassium cyanide	¹A^'	C_s
637	ZnCN	Zinc monocyanide	²Σ	C_∞v
638	ZnNC	Zinc isocyanide	²Σ	C_∞v
639	AlCN	Aluminum monocyanide
640	AlNC	Aluminum isocyanide
641	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
642	CNN	Diazocarbene
643	NCN	Cyanoimidogen	³Σ_g	D_∞h
644	NCN	Cyanoimidogen	¹Σ_g	D_∞h
645	N₃	azide radical	²Π_g	D_∞h
646	N₃⁺	azide cation	³Σ_g	D_∞h
647	N₃⁺	azide cation	³Σ	C_∞v
648	HCCN	cyanomethylene	³A^"	C_s
649	HCCN	cyanomethylene	³Σ	C_∞v
650	HCCN	cyanomethylene
651	HN₃	hydrogen azide	¹A^'	C_s
652	HN₃⁺	Hydrazoic acid cation
653	HNCNH	diiminomethane	¹A	C₂
654	NH₂CN	cyanamide	¹A₁	C_2v
655	HNNNH⁺	1,2-Triazadienium
656	NH₂NN⁺	hydrazoic acid, protonated
657	CH₃CN	Acetonitrile	¹A₁	C_3v
658	CH₃CN^-	acetonitrile anion	²E	C_3v
659	CH₃CN^-	acetonitrile anion	²A^'	C_s
660	CHNCH₂	2H-Azirine
661	CHNHCH	1H-Azirine
662	H₂CCNH	Ethenimine
663	H₂CNCH	methyleneaminomethylene
664	HCCNH₂	Ethynamine
665	HCNCH₂⁺	2H-Azirine cation
666	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
667	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
668	NH₂CNH⁺	cyanamide, cn protonated
669	NH₃CN⁺	cyanamide, amine protonated
670	CH₂CHNH	vinylazine	²A^"	CS cis
671	CH₂CHNH	vinylazine	²A^"	CS trans
672	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
673	CH₃CHNH	ethanimine	¹A^'	CS NH down
674	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
675	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
676	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
677	CH₃CH₂NH₂	Ethylamine
678	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
679	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
680	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
681	Li₂O	dilithium oxide	¹Σ_g	D_∞h
682	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
683	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
684	Li₂S	dilithium sulfide	¹A₁	C_2v
685	Na₂O	disodium monoxide	¹Σ_g	Linear
686	Na₂O	disodium monoxide	¹A₁	C_2v
687	Na₂S	Sodium sulfide
688	Na₂S	Sodium sulfide
689	LiO₂	Lithium dioxide
690	NaO₂	Sodium superoxide
691	CCO	Dicarbon monoxide	³Σ	C_∞v
692	CCO	Dicarbon monoxide	¹Π	C_∞v
693	NCO	isocyanato radical	²Π	C_∞v
694	N₂O	Nitrous oxide	¹Σ	C_∞v
695	N₂O^-	Nitrous oxide anion	²A^'	C_s
696	NNS	Nitrogen sulfide	¹Σ	C_∞v
697	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
698	CO₂	Carbon dioxide	¹Σ_g	D_∞h
699	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
700	OCS	Carbonyl sulfide	¹Σ	C_∞v
701	CS₂	Carbon disulfide	¹Σ_g	D_∞h
702	CS₂^-	Carbon disulfide anion	²A₁	C_2v
703	TiO₂	Titanium dioxide	¹A₁	C_2v
704	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
705	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
706	OCSe	Carbonyl selenide	¹Σ	C_∞v
707	SCSe	Carbon sulfide selenide
708	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
709	CSe₂	Carbon diselenide	¹A₁	D_∞h
710	NO₂	Nitrogen dioxide	²A₁	C_2v
711	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
712	NSO	sulfinyl amidogen
713	SNO	Nitrogen oxide sulfide
714	AsO₂	Aresenic dioxide	²A₁	C_2v
715	O₃	Ozone	¹A₁	C_s
716	SO₂	Sulfur dioxide	¹A₁	C_2v
717	SSO	Disulfur monoxide	¹A^'	C_s
718	S₃	Sulfur trimer	¹A₁	C_2v
719	S₃	Sulfur trimer
720	S₃⁺	Sulfur trimer cation	²B₂	C_2v
721	SeO₂	Selenium dioxide	¹A₁	C_2v
722	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
723	HCCO	ketenyl radical	²Π	C_∞v
724	HCCO	ketenyl radical	²A^"	C_s
725	HCNO	fulminic acid	¹Σ	C_∞v
726	HCNO	fulminic acid	¹A^'	C_s
727	HNCS	Isothiocyanic acid
728	HSCN	thiocyanic acid	¹A^'	C_s
729	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
730	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
731	HCOO	formate neutral radical	²A^'	C_s
732	HOCO	Hydrocarboxyl radical	¹A^'	cis
733	HOCO	Hydrocarboxyl radical	¹A^'	trans
734	O₃H⁺	protonated ozone	¹A^'	C_s
735	O₃H⁺	protonated ozone
736	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
737	C₂H₂O	Oxirene	¹A₁	C_2v
738	CH₂CO	Ketene	¹A₁	C_2v
739	CH₂CS	Thioketene
740	Be(OH)₂	Beryllium hydroxide
741	Be(OH)₂	Beryllium hydroxide
742	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
743	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
744	NH₂NO	Nitrosamide	¹A	C₁
745	H₂COO	Dioxymethyl radical	²A^'	C_s
746	H₂COO⁺	dioxymethyl cation	²A^'	C_s
747	HCOOH	Formic acid	¹A^'	C_s
748	HCOOH	Formic acid
749	H₂O₃	Hydrogen trioxide	¹A	C₂
750	HSSSH	trisulfane	¹A^'	C_s
751	NaOCH₃	Sodium methoxide	¹A₁	C_3v
752	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
753	BH₃CO	Borane carbonyl	¹A₁	C_3v
754	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
755	CH₂COH⁺	ketene, protonated
756	CH₂NOH	formaldoxime	¹A^'	C_s
757	CH₃NO	nitrosomethane	¹A^'	C_s
758	CHONH₂	formamide	¹A^'	Planar
759	CHONH₂	formamide	¹A	Non-Planar
760	CNOH₃	1,2-oxaziridine	¹A	C₁
761	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
762	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
763	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
764	CHSNH₂	thioformamide
765	NHCHSH	Methanimidothioic acid
766	C₂H₄O	Ethylene oxide	¹A₁	C_2v
767	C₂H₄O⁺	ethylene oxide cation
768	CH₃CHO	Acetaldehyde	¹A^'	C_s
769	CH₃CHO⁺	acetaldehyde cation
770	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
771	C₂H₄S	Thiirane	¹A₁	C_2v
772	CH₂CHSH	Ethenethiol
773	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
774	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
775	NH₂CHOH⁺	Formamide, O-protonated
776	CH₂(OH)₂	methanediol	¹A	C₂
777	CH₃SSH	Hydrogen methyl disulfide
778	HSCH₂SH	Methanedithiol
779	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
780	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
781	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
782	NH₂CH₂OH	aminomethanol
783	CH₃CH₂OH	Ethanol	¹A^'	C_s
784	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
785	CH₃CH₂SH	ethanethiol	¹A^'	C_s
786	CH₃CH₂SH	ethanethiol	¹A	C₁
787	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
788	CH₃SCH₃⁺	dimethyl sulfide cation
789	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
790	CuF₂	Copper difluoride	²Π_g	D_∞h
791	CNF	iso cyanogen fluoride	¹Σ	C_∞v
792	BrCN	Cyanogen bromide	¹Σ	C_∞v
793	ICN	Cyanogen iodide	¹Σ	C_∞v
794	FBO	Boron monofluoride monoxide
795	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
796	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
797	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
798	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
799	BeBr₂	Beryllium bromide
800	CaBr₂	Calcium dibromide
801	FCO	Carbonyl fluoride	²A^'	C_s
802	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
803	ClCO	carbonyl monochloride	²A^'	C_s
804	BF₂	Boron difluoride radical	²A₁	C_2v
805	FNO	Nitrosyl fluoride	¹A^'	C_s
806	ClNO	Nitrosyl chloride	¹A^'	C_s
807	FNS	Thionitrosyl fluoride	¹A^'	C_s
808	FSN	Thiazyl fluoride	¹A^'	C_s
809	OPCl	Phosphorus oxychloride
810	CF₂	Difluoromethylene	¹A₁	D_∞h
811	CFCl	chlorofluoromethylene	¹A^'	C_s
812	SiF₂	Silicon difluoride	¹A₁	C_2v
813	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
814	GeF₂	Germanium difluoride	¹A₁	C_2v
815	GeCl₂	Germanium dichloride	¹A₁	C_2v
816	CBr₂	dibromomethylene	¹A₁	C_2v
817	CBr₂	dibromomethylene	³B₁	C_2v
818	FOO⁺	Fluorine dioxide cation
819	OClO	Chlorine dioxide	²B₁	D_∞h
820	OClO^-	Chlorine dioxide anion	¹A^'	C_s
821	ClSO	Sulfur chloride oxide	²A^"	C_s
822	BrOO	Bromine dioxide
823	OBrO	Bromine dioxide radical	²B₁	C_2v
824	PF₂	Phosphorus difluoride
825	PF₂⁺	Phosphorus difluoride cation
826	FClO	chlorosyl fluoride	¹A^'	C_s
827	ClOF	Chlorine hypofluorite	¹A^'	C_s
828	SF₂	sulfur difluoride	¹A₁	C_2v
829	SF₂^-	sulfur difluoride anion	²A^'	C_s
830	SF₂^-	sulfur difluoride anion	²Π	D_∞h
831	SCl₂	Sulfur dichloride	¹A₁	C_2v
832	SeF₂	Selenium difluoride
833	SeCl₂	Selenium Dichloride
834	SBr₂	Sulfur dibromide
835	SeBr₂	Selenium dibromide
836	F₃^-	trifluoride anion	¹Σ_g	D_∞h
837	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
838	Br₃^-	tribromide anion
839	SFCl	Sulfur chloride fluoride
840	HCCF	Fluoroacetylene	¹Σ	C_∞v
841	HCCCl	Chloroacetylene	¹Σ	C_∞v
842	HCCBr	bromoacetylene	¹Σ	C_∞v
843	HFCO⁺	formyl fluoride cation	²A^'	C_s
844	CHCl₂	dichloromethyl radical	²B₁	C_2v
845	CHCl₂	dichloromethyl radical	²A^'	C_s
846	CHF₂	difluoromethyl radical	²A	C_s
847	CHF₂⁺	difluoromethyl cation
848	CHFCl	Chlorofluoromethyl radical
849	CHFCl⁺	Chlorofluoromethyl cation
850	CHCl₂⁺	dichloromethyl cation
851	CHBr₂	dibromomethyl radical
852	NHF₂	difluoramine
853	NHCl₂	dichloroamine
854	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
855	SiH₂F₂	difluorosilane
856	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
857	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
858	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
859	CH₂FI	fluoroiodomethane
860	CH₂Br₂	dibromomethane	¹A₁	C_2v
861	CH₂I₂	Diiodomethane
862	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
863	CH₃MgBr	Methyl Magnesium Bromide
864	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
865	CH₂FOH	fluoromethanol
866	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
867	CHClCH₃	1-chloroethyl radical	²A	C₁
868	C₂H₅Br	Ethyl bromide	¹A^'	C_s
869	C₂H₅I	Ethyl iodide
870	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
871	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
872	C₄	Carbon tetramer	³Σ_g	D_∞h
873	C₄	Carbon tetramer
874	C₄H₂	Diacetylene	¹Σ_g	D_∞h
875	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
876	C₄H₄	cyclobutadiene	¹A_g	D_2h
877	C₄H₄	Tetrahedrane
878	C₄H₆	1-Methylcyclopropene	¹A	C₁
879	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
880	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
881	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
882	C₄H₈	methylcyclopropane	¹A^'	C_s
883	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
884	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
885	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
886	Li₃N	trilithium nitride	¹A^'	D_3h
887	Li₃N	trilithium nitride	¹A₁	C_3v
888	C₂N₂	Cyanogen	¹Σ_g	D_∞h
889	As₄	Arsenic tetramer	¹A₁	T_d
890	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
891	H₂CNCN	cyanamide, methylene
892	HNCCNH	Ethenediimine
893	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
894	CH₃N₃	methyl azide	¹A^'	C_s
895	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
896	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
897	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
898	C₂H₅CN	ethyl cyanide	¹A^'	C_s
899	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
900	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
901	H₂NCHCHNH₂	diaminoethylene
902	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
903	CH₆N₃⁺	guanidinium	¹A₁	D₃
904	CH₇N₃	triaminomethane
905	C₄H₈	cyclobutane	¹A₁	D_2d
906	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
907	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
908	N(SiH₃)₃	trisilylamine
909	(CH₃)₃NH⁺	protonated trimethyl amine
910	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
911	K₂O₂	dipotassium dioxide
912	C₃O	Tricarbon monoxide	¹Σ	C_∞v
913	ONNO	NO dimer	¹A_g	trans C2H
914	ONNO	NO dimer	¹A₁	cis C2V
915	S₂N₂	Disulfur dinitride	¹A_G	D_2h
916	CS₃^--	Carbonotrithioate
917	NO₃^-	nitrate anion	¹A₁^'	D_3h
918	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
919	SO₃	Sulfur trioxide	¹A₁^'	D_3h
920	SO₃^--	Sulfate dianion
921	SeO₃	selenium trioxide	¹A₁^'	D_3h
922	S₄	Sulfur tetramer
923	S₄	Sulfur tetramer
924	S₄	Sulfur tetramer
925	HNO₃	Nitric acid	¹A^'	C_s
926	NH₂NO₂	nitramide	¹A^'	C_s
927	C₃H₂O	Propadienal
928	C₃H₂O	Propadienal
929	C₂H₂O₂	Ethanedial	¹A_g	C_2h
930	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
931	H₂SO₃	Sulfurous acid	¹A^'	C_s
932	C₂H₃NO	Nitrosoethylene
933	CH₃NCO	methylisocyante
934	HOCH₂CN	cyanomethanol
935	CH₃NO₂	Methane, nitro-	¹A^'	C_s
936	NH₂COOH	Carbamic acid	¹A^'	C_s
937	NH₂COOH	Carbamic acid	¹A	C₁
938	H₃AlO₃	Aluminum hydroxide
939	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
940	CH₂CHCHO	Acrolein	¹A^'	C_s
941	CH₂CHCHO	Acrolein
942	NH₂CONH₂	Urea	¹A	C₂
943	NH₂CONH₂	Urea	¹A^'	C_s
944	NH₂CONH₂	Urea	¹A₁	C_2v
945	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
946	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
947	CH₃COCH₂	Acetonyl radical	²A^"	C_s
948	CH₂C(OH)NH₂	1-amino vinyl alchohol
949	CH₃C(OH)=NH	Ethaninidic acid
950	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
951	HCONHCH₃	N-methylformamide	¹A^'	CS cis
952	HCONHCH₃	N-methylformamide	¹A^'	CS trans
953	CH₃CSNH₂	Ethanethioamide
954	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
955	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
956	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
957	C₃H₅OH	Cyclopropanol	¹A	C₁
958	C₃H₆O	2-Propen-1-ol	¹A	C₁
959	C₃H₆O	Acetone enol	¹A^'	C_s
960	C₃H₆O	Oxetane	¹A₁	C_2v
961	C₃H₆O	Oxetane	¹A^'	C_s
962	CH₃CH₂CHO	Propanal	¹A^'	C_s
963	CH₃COCH₃	Acetone	¹A₁	C_2v
964	CH₃COCH₃^-	acetone anion	²A^'	C_s
965	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
966	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
967	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
968	C₃H₇OH	1-Propanol
969	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
970	Li₂F₂	Lithium fluoride dimer
971	FNO₂	Nitryl fluoride	¹A₁	C_2v
972	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
973	ClONO	chlorine nitrite	¹A^'	CS cis
974	CF₂O	Carbonic difluoride	¹A₁	C_2v
975	CF₂O⁺	Carbonic difluoride cation
976	Cl₂CS	Thiophosgene	¹A₁	C_2v
977	BF₃	Borane, trifluoro-	¹A^'	D_3h
978	BF₃⁺	boron trifluoride cation	²B₂	C_2v
979	BF₃⁺	boron trifluoride cation
980	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
981	BClF₂	Chlorodifluoroborane
982	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
983	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
984	BCl₃⁺	Boron Trichloride cation
985	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
986	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
987	BBr₃	Boron tribromide	¹A₁^'	D_3h
988	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
989	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
990	CF₂Cl	difluorochloromethyl radical
991	SiF₃	Silicon trifluoride radical	²A₁	C_3v
992	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
993	CFCl₂	dichlorofluoromethyl radical
994	CBr₃	tribromomethyl radical
995	ClO₂F	Chloryl fluoride	¹A^'	C_s
996	F₂SO	Thionyl Fluoride	¹A^'	C_s
997	ClOOCl	Dichlorine dioxide	¹A	C₂
998	SSCl₂	Thiothionyl chloride
999	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1000	NCl₃	nitrogen trichloride	¹A₁	C_3v
1001	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1002	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1003	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1004	NI₃	Nitrogen triiodide
1005	PI₃	Phosphorus triiodide
1006	SF₃	Sulfur trifluoride	²A^'	C_s
1007	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1008	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1009	HClO₃	Chloric Acid	¹A^'	C_s
1010	HClO₃	Chloric Acid	¹A	C₁
1011	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1012	SiHF₃	trifluorosilane
1013	CDCl₃	trichloromethane-d	¹A₁	C_3v
1014	CHCl₃	Chloroform	¹A₁	C_3v
1015	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1016	CHFClBr	fluorochlorobromomethane	¹A	C₁
1017	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1018	CHBr₂F	dibromofluoromethane
1019	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1020	AsF₃H⁺	Arsenic trifluoride, protonated
1021	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1022	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1023	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1024	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1025	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1026	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1027	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1028	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1029	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1030	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1031	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1032	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1033	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1034	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1035	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1036	CH₂CHCH₂F	Allyl Fluoride
1037	CH₂CHCH₂F	Allyl Fluoride
1038	CH₃CHCHF	trans-1-Fluoro-1-propene
1039	CH₂FCH₂OH	2-fluoroethanol
1040	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1041	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1042	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1043	CH₂FCH₂CH₃	1-Fluoropropane
1044	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1045	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1046	B₅H₉	pentaborane9
1047	C₅H₄	pentatetraene
1048	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1049	C₅H₆	Propellane	¹A₁	D_3h
1050	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1051	C₅H₈	Bicyclo[1.1.1]pentane
1052	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1053	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1054	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1055	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1056	C₄H₄N	pyrrolide radical	²A₂	C_2v
1057	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1058	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1059	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1060	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1061	C₄H₅N	Pyrrole	¹A₁	C_2v
1062	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1063	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1064	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1065	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1066	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1067	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1068	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1069	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1070	B₂O₃	diboron trioxide
1071	B₂O₃	diboron trioxide
1072	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1073	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1074	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1075	HOONO₂	peroxy nitric acid	¹A	C₁
1076	HSO₄^-	bisulfate anion	¹A^'	C_s
1077	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1078	CHOOCHO	diformyl ether
1079	H₂SeO₄	Selenic acid	¹A	C₂
1080	C₃H₃NO	Isoxazole	¹A^'	C_s
1081	C₃H₃NO	Oxazole	¹A^'	C_s
1082	C₃H₃NS	Thiazole
1083	C₄H₄O	Furan	¹A₁	C₂
1084	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1085	C₄H₄Se	selenophene
1086	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1087	HOCHCCHOH	allenediol	¹A	C₂
1088	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1089	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1090	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1091	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1092	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1093	CH₂CHSCHCH₂	Divinyl sulfide
1094	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1095	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1096	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1097	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1098	C₄H₁₀O	1-Butanol	¹A^'	C_s
1099	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1100	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1101	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1102	C₄H₉SH	1-Butanethiol
1103	BrONO₂	Bromine nitrate	¹A^'	C_s
1104	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1105	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1106	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1107	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1108	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1109	CCl₄	Carbon tetrachloride	¹A₁	T_d
1110	CBrCl₂F	bromodichlorofluoromethane
1111	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1112	CBr₂ClF	dibromochlorofluoromethane
1113	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1114	CCl₃I	trichloroiodomethane
1115	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1116	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1117	CBr₄	Carbon tetrabromide	¹A₁	T_d
1118	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1119	GeBr₄	Germanium tetrabromide
1120	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1121	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1122	SeF₄	Selenium tetrafluoride
1123	SCl₄	Sulfur tetrachloride
1124	HClO₄	perchloric acid	¹A	C_s
1125	CF₃OH	trifluoromethanol	¹A^'	C_s
1126	CH₂ClCCCl	1,3-dichloropropyne
1127	CHCl₂CCH	3,3-dichloropropyne
1128	CHCl₂CHO	dichloroacetaldehyde
1129	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1130	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1131	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1132	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1133	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1134	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1135	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1136	CH₂FCH₂CH₂F	1,3-difluoropropane
1137	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1138	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1139	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1140	C₂H₂N₂O	Furazan
1141	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1142	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1143	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1144	C₆H₅^-	phenyl anion	¹A₁	C_2v
1145	C₆H₆	Prismane
1146	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1147	C₆H₆	Benzene	¹A_1g	D_6h
1148	C₆H₆	Benzvalene	¹A₁	C_2v
1149	C₆H₆	Dewar Benzene
1150	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1151	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1152	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1153	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1154	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1155	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1156	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1157	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1158	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1159	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1160	C₆H₁₂	hex-1-ene	¹A^'	C_s
1161	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1162	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1163	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1164	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1165	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1166	C₃H₂O₃	vinylene carbonate
1167	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1168	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1169	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1170	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1171	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1172	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1173	C₅H₆O	2H-Pyran
1174	C₅H₆O	2-methylfuran	¹A^'	C_s
1175	C₅H₆O	3-Methylfuran	¹A^'	C_s
1176	C₅H₆O	Pentadienal
1177	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1178	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1179	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1180	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1181	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1182	C₃H₇ONO	Propyl nitrite	¹A	C₁
1183	C₅H₈O	Cyclopentanone	¹A	C₂
1184	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1185	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1186	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1187	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1188	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1189	C₄F₂	difluorobutadiyne
1190	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1191	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1192	C₂ClF₃	Ethene, chlorotrifluoro-
1193	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1194	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1195	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1196	C₂Br₄	tetrabromoethene
1197	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1198	SiF₅^-	silicon pentafluoride anion
1199	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1200	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1201	SF₅	Sulfur pentafluoride	²A₁	C_4v
1202	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1203	IF₅	pentafluoroiodine
1204	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1205	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1206	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1207	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1208	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1209	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1210	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1211	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1212	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1213	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1214	C₄H₈O₂	Butanoic acid	¹A	C₁
1215	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1216	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1217	C₇H₁₄	cycloheptane	¹A	C₂
1218	CH(CN)₃	tricyanomethane
1219	HN=C=C(CN)₂	Dicyanoketenimine
1220	C₆H₁₅N	triethylamine	¹A	C₃
1221	C₅H₄O₂	furfural	¹A^'	OCCO cis
1222	C₅H₄O₂	furfural	¹A^'	OCCO trans
1223	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1224	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1225	C₅H₈O₂	Acetylacetone	¹A	C₂
1226	C₇H₁₀	Norbornene
1227	C₆H₁₂O	Oxepane
1228	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1229	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1230	F₂CCCF₂	tetrafluoroallene
1231	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1232	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1233	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1234	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1235	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1236	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1237	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1238	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1239	C₈H₆	Calicene	¹A₁	C_2v
1240	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1241	C₈H₆	Pentalene	¹A_g	C_2h
1242	C₈H₈	cubane	¹A_1G	O_h
1243	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1244	C₈H₁₆	cyclooctane	¹A₁	D_4d
1245	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1246	S₄N₄	Tetrasulfur tetranitride
1247	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1248	C₅H₉NO₂	Proline	¹A	C₁
1249	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1250	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1251	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1252	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1253	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1254	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1255	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1256	C₆H₄Cl₂	1,4-dichlorobenzene
1257	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1258	C₉H₈	Indene	¹A^'	C_s
1259	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1260	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1261	C₉H₂₀	Nonane	¹A₁	C_2v
1262	C(CN)₄	tetracyanomethane	¹A₁	T_d
1263	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1264	CH₃COC₆H₅	acetophenone	¹A	C₁
1265	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1266	C₃F₆	hexafluoropropene
1267	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1268	C₈H₁₈O	1-Octanol
1269	C₁₀H₈	Azulene	¹A₁	C_2v
1270	C₁₀H₈	naphthalene	¹A_g	D_2h
1271	C₁₀H₁₀	bullvalene
1272	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1273	C₁₀H₂₂	Decane	¹A_G	C_2h
1274	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1275	C₄F₆	perfluorobutadiene	¹A	C₂
1276	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1277	C₁₂H₈	biphenylene	¹A_g	D_2h
1278	C₁₂H₁₀	Heptalene	¹A	C₂
1279	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1280	S₂F₁₀	disulphur decafluoride
1281	C₁₃H₁₀	Fluorene
1282	C₁₄H₁₄	Bibenzyl	¹A	C₂
1283	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1284	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1285	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1286	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1287	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1288	C₆₀	Buckminsterfullerene	¹A_G	I_h

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	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH^-	methylidyne anion	ch-
54	CH⁺	Methylidyne cation	ch+
55	SiH₂^-	silicon dihydride anion	sih2-
56	SiH₂⁺	silicon dihydride cation	sih2+
57	SiH₃^-	Silyl anion	sih3-
58	CH₄⁺	Methane cation	ch4+
59	SiH₄⁺	Silane cation	sih4+
60	SnH₄	Stannane	snh4
61	N^-	Nitrogen atom anion	n-
62	P^-	Phosphorus atom anion	p-
63	P⁺	Phosphorus atom cation	p+
64	Sb	Antimony atom	sb
65	NH	Imidogen	nh
66	NH^-	Imidogen anion	nh-
67	NH⁺	imidogen cation	nh+
68	PH^-	phosphorus monohydride anion	ph-
69	PH⁺	phosphorus monohydride cation	ph+
70	SbH	Antimony monohydride	sbh
71	ND₂	Amidogen-d2	nd2
72	NH₂^-	amino anion	nh2-
73	PH₂	Phosphino radical	ph2
74	PH₂^-	Phosphino anion	ph2-
75	PH₂⁺	Phosphino cation	ph2+
76	AsH₂	Arsenic dihydride	ash2
77	ND₃	Ammonia-d3	nd3
78	SbH₃	Stibine	sbh3
79	O^-	Oxygen atom anion	o-
80	Cr	Chromium atom	cr
81	Te	Tellurium atom	te
82	Te⁺	Tellurium atom cation	te+
83	DO	Hydroxyl-d	od
84	DS	Mercapto-d	ds
85	TeH	Telluryl radical	teh
86	D₂O	Deuterium oxide	d2o
87	D₂S	Hydrogen sulfide-d2	d2s
88	H₂Te	Hydrogen Telluride	h2te
89	Mn	Manganese atom	mn
90	I	Iodine atom	iodine
91	I^-	Iodine atom anion	iodine-
92	I⁺	Iodine atom cation	iodine+
93	DF	Hydrofluoric acid-d	df
94	DCl	Hydrochloric acid-d	dcl
95	HI	Hydrogen iodide	hi
96	H₂F⁺	dihydrogen fluoride cation	h2f+
97	Ne^-	Neon atom anion	ne-
98	Ar^-	Argon atom anion	ar-
99	Ar⁺	Argon atom cation	ar+
100	Fe	Iron atom	fe
101	Xe	Xenon atom	xe
102	NeH⁺	neon hydrogen cation	neh+
103	XeH⁺	Xenon, protonated	xeh+
104	Co	Cobalt atom	cobalt
105	Ni	Nickel atom	ni
106	Li₂^-	lithium diatomic anion	li2-
107	Li₂⁺	lithium diatomic cation	li2+
108	NaLi^-	lithium sodium anion	lina-
109	NaLi⁺	lithium sodium cation	lina+
110	LiK	Lithium Potassium	lik
111	NaK	Sodium Potassium	nak
112	Cu₂	Copper diatomic	cu2
113	Be₂^-	Beryllium diatomic anion	be2-
114	Be₂⁺	Beryllium diatomic cation	be2+
115	Mg₂^-	magnesium diatomic anion	mg2-
116	Mg₂⁺	magnesium diatomic cation	mg2+
117	B₂^-	Boron diatomic anion	b2-
118	Al₂	Aluminum diatomic	al2
119	Al₂^-	aluminum diatomic anion	al2-
120	Al₂⁺	aluminum diatomic cation	al2+
121	BC^-	boron monocarbide anion	bc-
122	BC⁺	boron monocarbide cation	bc+
123	C₂^-	carbon diatomic anion	c2-
124	SiC^-	silicon monocarbide anion	sic-
125	SiC⁺	silicon monocarbide cation	sic+
126	Si₂	Silicon diatomic	si2
127	Si₂^-	silcon diatomic anion	si2-
128	Si₂⁺	silcon diatomic cation	si2+
129	Ge₂	Germanium diatomic	ge2
130	C₂H⁺	Ethynyl cation	c2h+
131	ZnCH₂	Zinc methylene	znch2
132	CCH₂	vinylidene	vinylidene
133	CuCH₃	monomethyl copper	cuch3
134	ZnCH₃	Zinc monomethyl	znch3
135	CH₃CH	methylmethylene	ch3ch
136	CH₂SiH₂	silaethylene	ch2sih2
137	C₂H₅⁺	Ethyl cation	c2h5+
138	CH₃SiH₃	methyl silane	ch3sih3
139	GeH₃CH₃	methyl germane	geh3ch3
140	LiN⁺	Lithium Nitride cation	lin+
141	BeN^-	Beryllium mononitride anion	ben-
142	BN^-	boron nitride anion	bn-
143	AlN^-	aluminum mononitride anion	aln-
144	AlN⁺	aluminum mononitride cation	aln+
145	BN⁺	boron nitride cation	bn+
146	AlN	Aluminum nitride	aln
147	CN⁺	Cyano cation	cn+
148	CP	Carbon monophosphide	cp
149	CP^-	carbon monophosphide anion	cp-
150	CP⁺	carbon monophosphide cation	cp+
151	SiN	Silicon nitride	sin
152	SiN^-	silicon mononitride anion	sin-
153	SiN⁺	silicon mononitride cation	sin+
154	SiP^-	Silicon monophosphide anion	sip-
155	SiP⁺	Silicon monophosphide cation	sip+
156	TiN	Titanium mononitride	tin
157	PN^-	phosphorus nitride anion	pn-
158	PN⁺	phosphorus nitride cation	pn+
159	P₂^-	phosphorus diatomic anion	p2-
160	P₂⁺	phosphorus diatomic cation	p2+
161	SbN	Antimony nitride	sbn
162	As₂	Arsenic diatomic	as2
163	HNB	hydrogen nitrogen boron	hnb
164	HNC	hydrogen isocyanide	hnc
165	HCN^-	Hydrogen cyanide anion	hcn-
166	HCP	Phosphaethyne	hcp
167	NNH	Dinitrogen monohydride	nnh
168	HPO	Hydrogen phosphorus oxide	hpo
169	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
170	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
171	H₂CN⁺	hydrocyanonium cation	h2cn+
172	HCNH⁺	N-protonated HCN	hcnh+
173	P₂H₄	Diphosphine	p2h4
174	CH₃PH₂	Methyl phosphine	ch3ph2
175	CH₃NH₃⁺	protonated methylamine	ch3nh3+
176	LiO^-	lithium oxide anion	lio-
177	LiO⁺	lithium oxide cation	lio+
178	NaO^-	sodium oxide anion	nao-
179	NaO⁺	sodium oxide cation	nao+
180	CuO	Copper Monoxide	cuo
181	BeO^-	Beryllium monoxide anion	beo-
182	BeS	beryllium sulfide	bes
183	MgO	magnesium oxide	mgo
184	MgO^-	magnesium oxide anion	mgo-
185	MgO⁺	magnesium oxide cation	mgo+
186	MgS	magnesium sulfide	mgs
187	MgS^-	magnesium sulfide anion	mgs-
188	MgS⁺	magnesium sulfide cation	mgs+
189	ZnO	zinc monoxide	zno
190	ZnS	Zinc sulfide	zns
191	BeS^-	Beryllium monosulfide anion	bes-
192	BeS⁺	Beryllium monosulfide cation	bes+
193	BO^-	boron monoxide anion	bo-
194	AlO	Aluminum monoxide	alo
195	AlO^-	Aluminum monoxide anion	alo-
196	AlO⁺	aluminum monoxide cation	alo+
197	BS	boron sulfide	bs
198	BS^-	boron monosulfide anion	bs-
199	BS⁺	boron monosulfide cation	bs+
200	AlS	Aluminum sulfide	als
201	AlS^-	aluminum monosulfide anion	als-
202	AlS⁺	aluminum monosulfide cation	als+
203	BO⁺	boron monoxide cation	bo+
204	CS	carbon monosulfide	cs
205	CS^-	carbon monosulfide anion	cs-
206	CS⁺	carbon monosulfide cation	cs+
207	SiO^-	silicon monoxide anion	sio-
208	SiO⁺	silicon monoxide cation	sio+
209	SiS^-	silicon monosulfide anion	sis-
210	SiS⁺	silicon monosulfide cation	sis+
211	CSe^-	Carbon monoselenide anion	cse-
212	CSe⁺	Carbon monoselenide cation	cse+
213	NS⁺	nitrogen sulfide cation	ns+
214	PO^-	phosphorus monoxide anion	po-
215	PO⁺	phosphorus monoxide cation	po+
216	PS^-	phosphorus monosulfide anion	ps-
217	PS⁺	phosphorus monosulfide cation	ps+
218	AsO	Arsenic monoxide	aso
219	SO^-	sulfur monoxide anion	so-
220	S₂^-	sulfur diatomic anion	s2-
221	S₂⁺	sulfur diatomic cation	s2+
222	SeO^-	selenium monoxide anion	seo-
223	SeO⁺	selenium monoxide cation	seo+
224	SeS	Selenium monosulfide	ses
225	SeS^-	selenium monosulfide anion	ses-
226	SeS⁺	selenium monosulfide cation	ses+
227	TeO	Tellurium monoxide	teo
228	Se₂^-	selenium diatomic anion	se2-
229	Se₂⁺	selenium diatomic cation	se2+
230	Te₂	Tellurium diatomic	te2
231	NaOH	sodium hydroxide	naoh
232	MgOH	magnesium hydroxide	mgoh
233	CaOH	Calcium monohydroxide	caoh
234	HCS	Thioformyl radical	hcs
235	HCS^-	Thioformyl anion	hcs-
236	HCS⁺	Thioformyl cation	hcs+
237	HNO^-	Nitrosyl hydride anion	hno-
238	HNS	Sulfur imide	hns
239	HNS^-	Sulfur imide anion	hns-
240	HO₂^-	Hydroperoxy anion	ho2-
241	CH₃O	Methoxy radical	ch3o
242	CH₃S	thiomethoxy	ch3s
243	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
244	CH₃SeH	Methane selenol	ch3seh
245	H₂ONH₃	Water Ammonia Dimer	h2onh3
246	LiCl^-	lithium chloride anion	licl-
247	LiCl⁺	lithium chloride cation	licl+
248	NaF^-	sodium fluoride anion	naf-
249	KF	Potassium Fluoride	kf
250	NaCl^-	sodium chloride anion	nacl-
251	NaCl⁺	sodium chloride cation	nacl+
252	KCl	Potassium Chloride	kcl
253	CuF	Copper monofluoride	cuf
254	LiBr^-	lithium bromide anion	libr-
255	LiBr⁺	lithium bromide cation	libr+
256	CuCl	Copper monochloride	cucl
257	NaBr	Sodium Bromide	nabr
258	NaBr^-	sodium bromide anion	nabr-
259	NaBr⁺	sodium bromide cation	nabr+
260	KBr	Potassium Bromide	kbr
261	KI	Potassium Iodide	ki
262	LiF^-	lithium fluoride anion	lif-
263	BeF	Beryllium monofluoride	bef
264	BeF⁺	Beryllium monofluoride cation	bef+
265	BeCl	beryllium monochloride	becl
266	MgF	Magnesium monofluoride	mgf
267	MgF^-	magnesium fluoride anion	mgf-
268	CaF	Calcium monofluoride	caf
269	MgCl	magnesium monochloride	mgcl
270	MgCl^-	magnesium monochloride anion	mgcl-
271	MgCl⁺	magnesium monochloride cation	mgcl+
272	CaCl	calcium monochloride	cacl
273	ZnF^-	Zinc monofluoride anion	znf-
274	ZnF⁺	Zinc monofluoride cation	znf+
275	ZnCl	Zinc monochloride	zncl
276	BeCl^-	beryllium monochloride anion	becl-
277	BeCl⁺	beryllium monochloride cation	becl+
278	BF^-	Boron monofluoride anion	bf-
279	BF⁺	Boron monofluoride cation	bf+
280	AlF^-	Aluminum monofluoride anion	alf-
281	AlF⁺	Aluminum monofluoride cation	alf+
282	BCl	boron monochloride	bcl
283	BCl^-	boron monochloride anion	bcl-
284	BCl⁺	boron monochloride cation	bcl+
285	AlCl^-	aluminum monochloride anion	alcl-
286	AlCl⁺	aluminum monochloride cation	alcl+
287	AlI	Aluminum monoiodide	ali
288	CF^-	carbon monofluoride anion	cf-
289	CF⁺	carbon monofluoride cation	cf+
290	CCl	carbon monochloride	ccl
291	CCl^-	carbon monochloride anion	ccl-
292	CCl⁺	carbon monochloride cation	ccl+
293	SiCl^-	silicon monochloride anion	sicl-
294	SiCl⁺	silicon monochloride cation	sicl+
295	NF	nitrogen fluoride	nf
296	NF^-	nitrogen monofluorine anion	nf-
297	NF⁺	nitrogen monofluoirde cation	nf+
298	NCl^-	nitrogen monochloride anion	ncl-
299	NCl⁺	nitrogen monochloride cation	ncl+
300	PF	phosphorus monofluoride	pf
301	PF^-	phosphorus monofluoride anion	pf-
302	PF⁺	phosphorus monofluoride cation	pf+
303	PCl	phosphorus chloride	pcl
304	PCl^-	phosphorus monochloride anion	pcl-
305	PCl⁺	phosphorus monochloride cation	pcl+
306	SbF	Antimony monofluoride	sbf
307	SbCl	Antimony monochloride	sbcl
308	FO^-	flourine oxide anion	fo-
309	FO⁺	fluorine monoxide cation	fo+
310	ClO^-	chlorine monoxide anion	clo-
311	SF^-	sulfur monofluoride anion	sf-
312	SCl^-	sulfur monochloride anion	scl-
313	IO	Iodine monoxide	io
314	ClF^-	clorine monofluoride anion	clf-
315	BrF^-	bromine fluoride anion	brf-
316	BrF⁺	bromine fluoride cation	brf+
317	BrCl^-	bromine chloride anion	brcl-
318	BrCl⁺	bromine chloride cation	brcl+
319	I₂	Iodine diatomic	i2
320	DOCl	Hypochlorous acid-d	docl
321	HOI	Hypoiodous acid	hoi
322	FHF	Hydrogen difluoride	fhf
323	FHF^-	Hydrogen difluoride anion	fhf-
324	NH₂F	monofluoroamine	nh2f
325	H₂F₂	Hydrogen fluoride dimer	h2f2
326	CH₃I	methyl iodide	ch3i
327	SiH₃I	Silyl Iodide	sih3i
328	Ne₂	Neon diatomic	ne2
329	C₃⁺	carbon trimer cation	c3+
330	C₃H₃	Propargyl radical	propargyl
331	C₃H₃^-	Propargyl anion	c3h3-
332	C₃H₃⁺	cyclopropenyl cation	cpr+
333	C₃H₃⁺	Propargyl cation	c3h3+
334	C₃H₅⁺	Allyl cation	allyl+
335	Zn(CH₃)₂	dimethyl zinc	dmz
336	SiH₂(CH₃)₂	dimethylsilane	dms
337	CuCN	Copper cyanide	cucn
338	N₃^-	azide anion	n3-
339	HCNN	diazomethyl radical	hcnn
340	CH₂N₂	diazirine	ch2n2
341	CH₂NN	diazomethane	ch2nn
342	CH₃CN⁺	Acetonitrile cation	ch3cn+
343	CH₃NC	methyl isocyanide	ch3nc
344	NHCHNH₂	aminomethanimine	cn2h4
345	C₂H₅N	Aziridine	c2h5n
346	CH₂CHNH₂	aminoethene	aminoethene
347	CH₂NCH₃	N-methylmethanimine	nmm
348	NH₂BHNH₂	diaminoborane	nh2bhnh2
349	CH₃NHCH₃	Dimethylamine	ch3nhch3
350	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
351	CNO^-	fulminate	cno-
352	NCO^-	cyanate	nco-
353	SCN	thiocyanato radical	scn
354	SCN^-	thiocyanide anion	scn-
355	BO₂	Boron dioxide	bo2
356	BO₂^-	Boron dioxide anion	bo2-
357	BO₂⁺	Boron dioxide cation	bo2+
358	N₂O⁺	Nitrous oxide cation	n2o+
359	CO₂^-	Carbon dioxide anion	co2-
360	OCS⁺	Carbonyl sulfide cation	cos+
361	SiO₂	silicon dioxide	sio2
362	CS₂⁺	Carbon disulfide cation	cs2+
363	SCTe	Carbon sulfide Telluride	scte
364	NO₂^-	Nitrogen dioxide anion	no2-
365	PO₂	Phosphorus dioxide	po2
366	PO₂^-	Phosphorus dioxide anion	po2-
367	PO₂⁺	Phosphorus dioxide cation	po2+
368	O₃^-	Ozone anion	o3-
369	O₃⁺	Ozone cation	o3+
370	SO₂^-	Sulfur dioxide anion	so2-
371	SO₂⁺	Sulfur dioxide cation	so2+
372	S₃^-	Sulfur trimer anion	s3-
373	TeO₂	Tellurium Dioxide	teo2
374	CS₂H⁺	Carbon disulfide, protonated	cs2h+
375	HNCO	Isocyanic acid	hnco
376	HOCN	cyanic acid	hocn
377	HCO₂^-	formate anion	hco2-
378	HNNO	nitrosoazane	hnno
379	HOCO⁺	Hydrocarboxyl cation	hoco+
380	HNO₂	Nitrous acid	hno2
381	HNO₂⁺	nitrous acid cation	hno2+
382	CH₂CO⁺	Ketene cation	ch2co+
383	HCCOH	ethynol	hccoh
384	CH₂O₂	Dioxirane	diox
385	CH₂CHO	Vinyloxy radical	ch2cho
386	CH₃CO	Acetyl radical	ch3co
387	CH₃CO^-	Acetyl anion	ch3co-
388	CH₃CO⁺	acetyl cation	ch3co+
389	CH₂OOH	CH2OOH radical	ch2ooh
390	CH₃OO	methylperoxy radical	ch3oo
391	CH₃OO^-	methylperoxy anion	ch3oo-
392	CH₃OO⁺	methylperoxy cation	ch3oo+
393	CH₂CHOH	ethenol	ch2choh
394	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
395	CH₃OOH	Methyl peroxide	ch3ooh
396	H₂OH₂CO	water formaldehyde dimer	h2oh2co
397	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
398	CH₃CH₂O	Ethoxy radical	ethoxy
399	CH₃OCH₂	methoxymethyl radical	ch3och2
400	CH₃OHH₂O	methanol water dimer	ch3ohh2o
401	H₂OCH₃OH	water methanol dimer	h2och3oh
402	ZnF₂	Zinc difluoride	znf2
403	FCN	Cyanogen fluoride	fcn
404	ClCN	chlorocyanogen	clcn
405	MgCl₂	Magnesium dichloride	mgcl2
406	ZnCl₂	Zinc dichloride	zncl2
407	CaF₂	Calcium difluoride	caf2
408	BrNO	Nitrosyl bromide	brno
409	INO	Nitrosyl iodide	ino
410	CF₂^-	Difluoromethylene anion	cf2-
411	CF₂⁺	Difluoromethylene cation	cf2+
412	CCl₂	dichloromethylene	ccl2
413	CCl₂^-	dichloromethylene anion	ccl2-
414	CCl₂⁺	dichloromethylene cation	ccl2+
415	SiCl₂	Dichlorosilylene	sicl2
416	FOO	Dioxygen monofluoride radical	foo
417	ClOO	chloroperoxy radical	cloo
418	ClOO⁺	chloroperoxy cation	cloo+
419	OClO⁺	Chlorine dioxide cation	oclo+
420	ClS₂	Sulfur chloride	cls2
421	NF₂	Difluoroamino radical	nf2
422	NF₂⁺	Difluoroamino cation	nf2+
423	F₂O	Difluorine monoxide	f2o
424	SF₂⁺	sulfur difluoride cation	sf2+
425	Cl₂O	Dichlorine monoxide	cl2o
426	BrOCl	Bromine hypochlorite	brocl
427	BrOBr	Bromine oxide	brobr
428	I₃^-	triiodide	i3-
429	HCCF⁺	fluoroacetylene cation	hccf+
430	HFCO	formyl fluoride	hfco
431	COHCl	Formyl chloride	cohcl
432	COHBr	Formyl bromide	cohbr
433	BHF₂	Difluoroborane	bhf2
434	BHCl₂	Borane, dichloro-	bhcl2
435	HOClO	Chlorous acid	hoclo
436	CH₂FCl	fluorochloromethane	ch2fcl
437	CH₂ClI	chloroiodomethane	ch2cli
438	CH₂BrI	bromoiodomethane	ch2bri
439	CH₂CHF⁺	fluoroethene cation	ch2chf+
440	C₂H₃Cl	Ethene, chloro-	ch2chcl
441	C₂H₃Br	vinyl bromide	c2h3br
442	C₂H₃I	Vinyl iodide	c2h3i
443	CH₃OCl	methyl hypochlorite	ch3ocl
444	C₂H₅F	fluoroethane	c2h5f
445	CH₃CH₂Cl	Ethyl chloride	c2h5cl
446	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
447	XeF₂	Xenon difluoride	xef2
448	C₄⁺	Carbon tetramer cation	c4+
449	C₂H₃CCH	1-Buten-3-yne	c2h3cch
450	H₂CCCCH₂	Butatriene	h2cccch2
451	C₄H₆	Cyclobutene	c822355
452	C₄H₆	Methylenecyclopropane	c6142730
453	CH₂CCHCH₃	1,2-Butadiene	butad12
454	CH₃CCCH₃	2-Butyne	c503173
455	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
456	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
457	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
458	B(CH₃)₃	trimethylborane	bme3
459	Al(CH₃)₃	trimethyl aluminum	tma
460	C(CH₃)₃	Tert-butyl radical	tbutyl
461	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
462	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
463	CH₃CH(CH₃)CH₃	Isobutane	isobutane
464	SiH(CH₃)₃	trimethylsilane	trimsi
465	C₂N₂⁺	Cyanogen cation	c2n2+
466	P₄	Phosphorus tetramer	p4
467	HCCCN	Cyanoacetylene	hcccn
468	C₃H₃N	acrylonitrile	ch2chcn
469	CH₅N₃	Guanidine	guanidine
470	C₃H₇N	Cyclopropylamine	cpram
471	C₃H₇N	Azetidine	azet
472	C₂H₈N₂	Ethylenediamine	ethdiam
473	CH₃NHNHCH₃	dimethyl hydrazine	dmh
474	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
475	N(CH₃)₃	Trimethylamine	trimeam
476	As(CH₃)₃	trimethyl arsine	tmas
477	Li₂O₂	dilithium dioxide	li2o2
478	Na₂O₂	disodium dioxide	na2o2
479	B₂O₂	Diboron dioxide	b2o2
480	CO₃	Carbon trioxide	co3
481	CO₃^--	carbonate	co3--
482	NO₃	Nitrogen trioxide	no3
483	SO₃^-	Sulfur trioxide anion	so3-
484	SO₃⁺	Sulfur trioxide cation	so3+
485	TeO₃	Tellurium trioxide	teo3
486	HCO₃^-	bicarbonate anion	hco3-
487	HSO₃	Hydroxysulfonyl radical	hso3
488	C₂H₂CO	cyclopropenone	c2h2co
489	HCCCHO	2-propynal	hcccho
490	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
491	H₂CO₃	Carbonic acid	h2co3
492	H₂CS₃	thiocarbonic acid	h2cs3
493	CH₃COO^-	acetate anion	ch3coo-
494	CH₃ONO	Methyl nitrite	ch3ono
495	H₃BO₃	Boric acid	h3bo3
496	C₃H₄O	2-Propyn-1-ol	c107197
497	C₃H₄O	allenol	c9000071
498	C₃H₄O	Cyclopropanone	cpone
499	C₃H₄O	Methylketene	c6004440
500	NH₂CONH₂⁺	Urea cation	urea+
501	NH₂CSNH₂	Thiourea	thiourea
502	C₂H₄O₂	1,3-dioxetane	c2h4o2
503	CH₃COOH	Acetic acid	ch3cooh
504	CH₃OCHO	methyl formate	ch3ocho
505	CHOCH₂OH	hydroxy acetaldehyde	haa
506	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
507	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
508	HCOOHH₂O	Formic acid water dimer	hcoohh2o
509	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
510	CH₃CONH₂	Acetamide	acetamide
511	C₂H₅OO	ethylperoxy radical	c2h5oo
512	C₃H₆O	Propylene oxide	prox
513	C₃H₆S	Thietane	thietane
514	C₃H₆S	Thiirane, methyl-	methiirane
515	C₂H₆O₂	1,2-Ethanediol	ethdiol
516	CH₃OOCH₃	dimethylperoxide	dmp
517	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
518	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
519	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
520	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
521	C₃H₇SH	1-Propanethiol	prsh
522	CH₃CHSHCH₃	2-Propanethiol	isoprsh
523	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
524	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
525	Na₂F₂	Sodium Fluoride Dimer	na2f2
526	Na₂Cl₂	Disodium dichloride	na2cl2
527	C₂F₂	difluoroacetylene	c2f2
528	C₂Cl₂	dichloroacetylene	c2cl2
529	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
530	ClNO₂	Nitryl chloride	clno2
531	BrONO	Bromine nitrite	brono
532	N₂F₂	(Z)-Difluorodiazene	n2f2_z
533	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
534	COFCl	Carbonic chloride fluoride	cofcl
535	CCl₂O	Phosgene	cl2co
536	COBr₂	Carbonic dibromide	cobr2
537	BF₃^-	Borane, trifluoro- anion	bf3-
538	AlF₂Cl	Aluminum chloride difluoride	alclf2
539	AlFCl₂	Aluminum dichloride fluoride	alcl2f
540	AlCl₃	Aluminum trichloride	alcl3
541	AlBr₃	Aluminum Bromide	albr3
542	ClO₃	Chlorine trioxide	clo3
543	ClO₃^-	chlorate anion	clo3-
544	BrO₃^-	Bromate anion	bro3-
545	CF₃	Trifluoromethyl radical	cf3
546	CCl₃	Trichloromethyl radical	ccl3
547	CCl₃^-	Trichloromethyl anion	ccl3-
548	CCl₃⁺	Trichloromethyl cation	ccl3+
549	SiCl₃	trichlorosilyl radical	sicl3
550	SiCl₃⁺	trichlorosilyl cation	sicl3+
551	FOOF	Perfluoroperoxide	foof
552	FSSF	Difluorodisulfane	fssf
553	S₂F₂	Thio-thionyl fluoride	s2f2
554	SOCl₂	thionyl chloride	socl2
555	SeOCl₂	selenium oxychloride	seocl2
556	NF₃^-	Nitrogen trifluoride anion	nf3-
557	NF₃⁺	Nitrogen trifluoride cation	nf3+
558	PF₃	Phosphorus trifluoride	pf3
559	AsF₃	Arsenic trifluoride	asf3
560	PCl₃	Phosphorus trichloride	pcl3
561	SbF₃	Antimony Trifluoride	sbf3
562	SbCl₃	Antimony Trichloride	sbcl3
563	AsBr₃	Arsenic tribromide	asbr3
564	ClSSCl	Disulfur dichloride	s2cl2
565	BrF₃	Bromine trifluoride	brf3
566	IF₃	iodone trifluoride	if3
567	CHF₂Cl	difluorochloromethane	chf2cl
568	CHFCl₂	fluorodichloromethane	chfcl2
569	SiHCl₃	Trichlorosilane	sihcl3
570	CHF₂I	difluoroiodomethane	chf2i
571	CHFClI	fluorochloroiodomethane	chfcli
572	CHCl₂I	dichloroiodomethane	chcl2i
573	CHClBr₂	Methane, dibromochloro-	chclbr2
574	CHBr₃	bromoform	chbr3
575	CHI₃	Iodoform	chi3
576	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
577	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
578	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
579	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
580	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
581	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
582	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
583	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
584	CH₃COF	Acetyl fluoride	ch3cof
585	CH₂ClCHO	chloroacetaldehyde	ch2clcho
586	CH₃COCl	Acetyl Chloride	ch3cocl
587	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
588	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
589	CH₂CFCH₃	2-fluoropropene	2fpro
590	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
591	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
592	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
593	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
594	CH₃CH₂CH₂Br	n-propyl bromide	prbr
595	CH₃CHBrCH₃	i-propyl bromide	iprbr
596	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
597	C₅H₅^-	cylopentadienyl anion	c5h5-
598	C₅H₆	1,3-Cyclopentadiene	c542927
599	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
600	C₅H₆	3-Penten-1-yne, (E)-	c2004695
601	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
602	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
603	C₅H₆	Cyclopropylacetylene	c6746947
604	C₅H₇	1,3-pentadienyl radical	pdyl
605	C₅H₇	cyclopentenyl radical	cpyl
606	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
607	C₅H₈	1,2-Pentadiene	c591957
608	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
609	C₅H₈	1,3-Pentadiene, (E)-	c2004708
610	C₅H₈	1,4-Pentadiene	c591935
611	C₅H₈	1-pentyne	a1pentyne
612	C₅H₈	2,3-Pentadiene	c591968
613	C₅H₈	Cyclobutane, methylene-	c1120565
614	C₅H₈	Cyclopentene	c142290
615	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
616	C₅H₁₀	1-Butene, 2-methyl-	c563462
617	C₅H₁₀	2-Butene, 2-methyl-	c513359
618	C₅H₁₀	2-Pentene, (E)-	c646048
619	C₅H₁₀	2-Pentene, (Z)-	c627203
620	C₅H₁₀	Cyclopentane	c287923
621	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
622	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
623	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
624	C₅H₁₂	Butane, 2-methyl-	buta2
625	C₅H₁₂	Pentane	pentane
626	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
627	Si(CH₃)₄	tetramethylsilane	tms
628	N₂O₃	Dinitrogen trioxide	n2o3
629	C₃H₂N₂	Malononitrile	c3h2n2
630	C₂H₃N₃	1H-1,2,4-Triazole	c288880
631	C₃H₄N₂	1H-Pyrazole	1hpyraz
632	C₄H₅N	(E)-2-Butenenitrile	c627269
633	C₄H₅N	(Z)-2-Butenenitrile	c1190767
634	C₄H₅N	2H-pyrrole	pyrrole2
635	C₄H₅N	3H-pyrrole	pyrrole3
636	C₄H₅N	Cyclopropanecarbonitrile	c5500210
637	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
638	C₃H₆N₂	3-Aminopropionitrile	c151188
639	C₅H₈	Bicyclo[2.1.0]pentane	c185944
640	C₅H₈	Spiropentane	c157404
641	C₄H₉N	Cyclobutylamine	cbam
642	C₄H₉N	Pyrrolidine	pyrrolidine
643	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
644	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
645	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
646	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
647	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
648	C₃O₂⁺	Carbon suboxide cation	c3o2+
649	CaCO₃	Calcium Carbonate	caco3
650	PO₄^---	phosphate	po4---
651	SO₄^--	sulfate	so4--
652	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
653	CHOCOOH	oxo acetic acid	oaa
654	H₂SO₄	Sulfuric acid	h2so4
655	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
656	CH₃NO₃	Methyl nitrate	ch3no3
657	H₃PO₄	Phosphoric Acid	h3po4
658	C₄H₄O⁺	Furan cation	furan+
659	C₄H₄S	Thiophene	furans
660	C₃H₄O₂	β–Propiolactone	beta
661	C₃H₄O₂	2-Propenoic acid	propenoic2
662	C₃H₄O₂	propanedial	propanedial
663	C₃H₄O₂	propenalol	propenalol
664	C₂H₄O₃	trioxolane124	triox
665	HOCH₂COOH	Hydroxyacetic acid	hac
666	CH₂CHCONH₂	Acrylamide	c79061
667	CH₅N₃S	Hydrazinecarbothioamide	c79196
668	H₂NCH₂COOH	Glycine	glycine
669	C₄H₆O	cis-2-butenal	butenal2c
670	C₄H₆O	Cyclobutanone	cbutone
671	C₄H₆O	Furan, 2,3-dihydro-	furan23h
672	C₄H₆O	Furan, 2,5-dihydro-	furan25h
673	CHOCHCHCH₃	2-Butenal	butenal2
674	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
675	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
676	C₂H₆N₂O	Urea, methyl-	c598505
677	C₃H₆O₂	1,3-Dioxolane	dioxolane
678	CH₃COOCH₃	methyl acetate	aame
679	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
680	C₃H₇NO	dimethylformamide	dmf
681	C₃H₇NO	Propanamide	propanam
682	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
683	C₄H₈O	Cyclobutanol	c2919235
684	C₄H₈O	Furan, tetrahydro-	thf
685	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
686	CH₃COCH₂CH₃	2-Butanone	buta2one
687	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
688	CHOCH₂CH₂CH₃	Butanal	butanal
689	C₃H₈O₂	1,3-Propanediol	c504632
690	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
691	C₃H₈O₂	Methane, dimethoxy-	c109875
692	C₃H₈O₂	Propylene glycol	c57556
693	C₃H₈S₂	1,3-Propanedithiol	c109808
694	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
695	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
696	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
697	C₄H₁₀O	Propane, 2-methoxy-	c598538
698	C₄H₁₀O⁺	1-Butanol cation	butanol1+
699	C₂H₅SC₂H₅	Diethyl sulfide	etset
700	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
701	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
702	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
703	FNO₃	Fluorine nitrate	fno3
704	ClONO₂	Chlorine nitrate	clono2
705	TiCl₄	Titanium tetrachloride	ticl4
706	ClO₄^-	perchlorate anion	clo4-
707	BF₄^-	tetrafluoroboron anion	bf4-
708	ClFO₃	Perchloryl fluoride	clfo3
709	SO₂F₂	Sulfuryl fluoride	so2f2
710	SO₂Cl₂	Sulfuryl chloride	so2cl2
711	F₃NO	Nitrogen trifluoride oxide	f3no
712	F₃PO	Phosphoryl fluoride	pf3o
713	Cl₃PO	Phosphoryl chloride	pcl3o
714	CF₄	Carbon tetrafluoride	cf4
715	SiF₄	Silicon tetrafluoride	sif4
716	CFCl₃	Trichloromonofluoromethane	cfcl3
717	CCl₄⁺	Carbon tetrachloride cation	ccl4+
718	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
719	SiCl₄	Silane, tetrachloro-	sicl4
720	CBrCl₃	Methane, bromotrichloro-	cbrcl3
721	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
722	GeCl₄	Germanium Tetrachloride	gecl4
723	CFClBrI	fluorochlorobromoiodomethane	cfclbri
724	CF₂I₂	difluorodiiodomethane	cf2i2
725	CCl₂I₂	dichlorodiiodomethane	ccl2i2
726	CBr₃I	tribromoiododmethane	cbr3i
727	CI₄	tetraiodomethane	ci4
728	SiI₄	silicon tetraiodide	sii4
729	C₂HF₃	Trifluoroethylene	c2hf3
730	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
731	CHClCCl₂	Trichloroethylene	chclccl2
732	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
733	HSO₃F	Fluorosulfonic acid	hso3f
734	CHClCCHCl	1,3-dichloroallene	chclcchcl
735	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
736	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
737	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
738	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
739	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
740	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
741	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
742	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
743	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
744	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
745	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
746	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
747	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
748	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
749	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
750	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
751	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
752	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
753	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
754	C₄H₉F	1-fluorobutane	butaf1
755	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
756	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
757	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
758	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
759	XeF₄	Xenon tetrafluoride	xef4
760	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
761	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
762	C₆H₄	Benzyne	benzyne
763	C₆H₅	phenyl	phenyl
764	C₆H₆	2,4-Hexadiyne	hexadiyne
765	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
766	C₆H₆⁺	Benzene cation	c6h6+
767	C₆H₈	(E)-hexa-1,3,5-triene	c821078
768	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
769	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
770	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
771	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
772	C₆H₈	3-Methylenecyclopentene	c930267
773	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
774	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
775	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
776	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
777	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
778	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
779	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
780	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
781	C₆H₁₀	1-Hexyne	hexyne1
782	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
783	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
784	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
785	C₆H₁₀	2-Hexyne	c764352
786	C₆H₁₀	cyclohexene	cyclohexene
787	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
788	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
789	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
790	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
791	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
792	C₆H₁₂	(E)-2-Hexene	e2hexene
793	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
794	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
795	C₆H₁₂	(Z)-hex-2-ene	z2hexene
796	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
797	C₆H₁₂	3-methylenepentane	c760214
798	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
799	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
800	C₆H₁₂	Cyclohexane	cyclohexane
801	C₆H₁₂	Cyclopentane, methyl-	c96377
802	C₆H₁₂	Ethylcyclobutane	c4806615
803	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
804	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
805	C₆H₁₄	Hexane	hexane
806	C₆H₁₄	Pentane, 2-methyl-	penta2
807	C₆H₁₄	Pentane, 3-methyl-	penta3
808	C₄N₂	2-Butynedinitrile	c4n2
809	C₂H₂N₄	sym-tetrazine	ttz
810	C₃H₃N₃	1,3,5-Triazine	triazine135
811	CH₃N₅	5-Aminotetrazole	c4418615
812	C₄H₄N₂	1,3-Diazine	diazine13
813	C₄H₄N₂	Pyrazine	pyrazine
814	C₄H₄N₂	Pyridazine	pyridazine
815	C₄H₄N₂	Succinonitrile	c110612
816	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
817	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
818	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
819	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
820	C₅H₅N	E-2,4-pentadienenitrile	bdcn
821	C₅H₅N	Pyridine	pyridine
822	B₃N₃H₆	borazine	borazine
823	C₆H₆	Fulvene	fulvene
824	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
825	C₅H₇N	(E)-2-Pentenenitrile	c26294984
826	C₅H₇N	(E)-3-Pentenenitrile	c16529661
827	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
828	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
829	C₅H₇N	Cyclobutanecarbonitrile	c4426113
830	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
831	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
832	C₅H₉N	Pentanenitrile	c110598
833	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
834	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
835	C₅H₁₁N	Cyclopentanamine	cypentam
836	C₅H₁₁N	Piperidine	piper
837	C₄H₁₂N₂	1,2-Butanediamine	c4426486
838	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
839	Li₂CO₃	Lithium Carbonate	li2co3
840	C₂O₄^--	oxalate anion	c2o4
841	N₂O₄	Dinitrogen tetroxide	n2o4
842	C₂H₃NO₃	Oxamic acid	oxamic
843	C₄H₄O₂	2(5H)-Furanone	furanone
844	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
845	C₂H₄N₂O₂	Oxalamide	oxalamide
846	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
847	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
848	C₄H₅NO	3-Methylisoxazole	isox3m
849	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
850	C₄H₅NS	4-Methylthiazole	c693958
851	C₅H₆S	Thiophene, 2-methyl-	c554143
852	C₅H₆S	Thiophene, 3-methyl-	c616444
853	C₄H₆O₂	2,3-Butanedione	c431038
854	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
855	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
856	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
857	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
858	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
859	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
860	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
861	C₄H₆OS	Vinyl sulfoxide	c1115157
862	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
863	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
864	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
865	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
866	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
867	C₄H₇NO	2-Pyrrolidinone	c616455
868	C₄H₇NO	Methacrylamide	c79390
869	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
870	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
871	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
872	CH₃CH(NH₂)COOH	Alanine	alanine
873	CH₃NHCH₂COOH	Sarcosine	sarcosine
874	NH₂CH₂CH₂COOH	β–alanine	betaalanine
875	NH₂COOC₂H₅	Urethane	urethane
876	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
877	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
878	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
879	NH₂CONHC₂H₅	Urea, ethyl-	c625525
880	C₄H₈O₂	1,3-Dioxane	dioxan13
881	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
882	C₄H₈O₂	1,4-Dioxane	dioxan14
883	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
884	C₄H₈OS	s-Ethyl thioacetate	c625605
885	C₃H₈O₃	1,2,3-Propanetriol	glycerin
886	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
887	C₄H₉NO	Butanamide	c541355
888	C₄H₉NO	Propanamide, 2-methyl-	c563837
889	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
890	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
891	C₅H₁₀O	2-Pentanone	mpk
892	C₅H₁₀O	Cyclopentanol	c96413
893	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
894	C₅H₁₀O	Pentanal	pal
895	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
896	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
897	C₅H₁₀S	Cyclopentanethiol	c1679078
898	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
899	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
900	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
901	C₄H₁₀O₂	1,3-Butanediol	budiol13
902	C₄H₁₀O₂	1,4-Butanediol	budiol14
903	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
904	C₄H₁₀OS	Diethyl sulfoxide	c70291
905	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
906	C₄H₁₁NO	Diethylhydroxylamine	c3710847
907	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
908	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
909	C₅H₁₂O	1-Pentanol	pentanol1
910	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
911	C₅H₁₂O	2-Pentanol	peol2
912	C₅H₁₂O	3-Pentanol	pentan3ol
913	C₅H₁₂O	Butane, 1-methoxy-	meobu
914	C₅H₁₂O	Propane, 1-ethoxy-	proet
915	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
916	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
917	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
918	C₅H₁₂S	1-Pentanethiol	c110667
919	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
920	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
921	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
922	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
923	C₅H₁₂S	Ethyl propyl sulfide	c4110503
924	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
925	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
926	CF₃CN	Acetonitrile, trifluoro-	cf3cn
927	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
928	B₂F₄	Diboron tetrafluoride	b2f4
929	C₂F₄	Tetrafluoroethylene	c2f4
930	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
931	C₂FCl₃	fluorotrichloroethene	c2fcl3
932	C₂Cl₄	Tetrachloroethylene	c2cl4
933	AsF₅	Arsenic pentafluoride	asf5
934	PCl₅	Phosphorus pentachloride	pcl5
935	SbCl₅	Antimony pentachloride	sbcl5
936	BrF₅	bromine pentafluoride	brf5
937	ClF₅	chlorinepentafluoride	clf5
938	CF₃CHO	trifluoroacetaldehyde	cf3cho
939	CCl₃CHO	trichloroacetaldehyde	ccl3cho
940	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
941	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
942	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
943	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
944	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
945	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
946	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
947	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
948	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
949	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
950	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
951	C₆H₅CH₂	benzyl radical	benzyl
952	C₆H₅CH₃	toluene	toluene
953	C₇H₈	cycloheptatriene	cht
954	C₇H₈	Norbornadiene	norbor
955	C₇H₈	Quadricyclane	qucy
956	C₇H₁₂	Norbornane	nor
957	C₇H₁₆	2-methylhexane	2mhex
958	C₇H₁₆	3-methylhexane	hex3m
959	C₇H₁₆	heptane	heptane
960	C₆H₇N	2-Methylpyridine	mp
961	C₆H₅NH₂	aniline	aniline
962	C₆H₁₃N	2-Methylpiperidine	pip2m
963	C₆H₁₃N	cyclohexanamine	cham
964	N₂O₅	Dinitrogen pentoxide	n2o5
965	C₄H₂O₃	Maleic Anhydride	malan
966	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
967	C₆H₅O	phenoxy radical	phenoxy
968	C₅H₅NO	2(1H)-Pyridinone	c72762006
969	C₅H₅NO	2(3H)-Pyridinone	c9000048
970	C₅H₅NO	2(5H)-Pyridinone	c9000037
971	C₅H₅NO	2-Pyridinol	c109104
972	C₅H₅NO	3(2H)-Pyridinone	c9000004
973	C₅H₅NO	3(4H)-Pyridinone	c9000026
974	C₅H₅NO	3(6H)-Pyridinone	c9000015
975	C₅H₅NO	3-Pyridinol	c109002
976	C₅H₅NO	4(1H)-Pryidinone	c9000060
977	C₅H₅NO	4(3H)-Pryidinone	c9000059
978	C₅H₅NO	4-Pyridinol	c626642
979	C₆H₅OH	phenol	phenol
980	C₆H₆O	2,4-Cyclohexadienone	c24599573
981	C₆H₅SH	Benzenethiol	phsh
982	C₄H₈O₂S	Sulfolane	sulfolane
983	CH(C₂H₃)₃	trivinyl methane	tvm
984	C₆H₁₀O	cyclohexanone	chexo
985	C₆H₁₂O	hexanal	c6h12o
986	CF₃COCl	trifluoroacetyl chloride	cf3cocl
987	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
988	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
989	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
990	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
991	C₆H₅F	Fluorobenzene	bzf
992	C₆H₅Cl	chlorobenzene	bzcl
993	C₆H₅Br	bromobenzene	bzbr
994	C₆H₅CCH	phenylacetylene	phac
995	C₆H₅CHCH₂	Styrene	styrene
996	C₈H₈	cyclooctatetraene	cot
997	C₆H₅CH₂CH₃	Ethylbenzene	etbz
998	CH₃C₆H₄CH₃	meta-xylene	mxylene
999	CH₃C₆H₄CH₃	paraxylene	pxylene
1000	C₈H₁₈	Octane	c8h18
1001	C₆H₅CN	phenyl cyanide	phcn
1002	C₆H₁₂N₂	Triethylenediamine	ted
1003	C₄O₄^--	squarate dianion	c4o4--
1004	S₈	Octasulfur	s8
1005	C₆H₄O₂	parabenzoquinone	pbq
1006	C₄H₄N₂O₂	Uracil	uracil
1007	C₆H₅OCH₃	Anisole	anisole
1008	C₆H₁₂O₂	Methyl pivalate	c598981
1009	C₆H₁₂O₂	Hexanoic acid	hexa
1010	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1011	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1012	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1013	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1014	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1015	C₂F₆	hexafluoroethane	c2f6
1016	IF₇	Iodine heptafluoride	if7
1017	C₆H₄F₂	metadifluorobenzene	mdfb
1018	C₆H₄F₂	orthodifluorobenzene	odfb
1019	C₅H₄N₄	purine	purine
1020	C₈H₇N	Indole	indole
1021	C₆H₅NO₂	Nitrobenzene	c6h5no2
1022	C₆H₅COOH	benzoic acid	benzo
1023	C₁₀H₁₆	adamantane	adamantane
1024	C₆N₄^-	tetracyanoethylene anion	tcne-
1025	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1026	C₃F₈	perfluoropropane	c3f8
1027	Fe(CO)₅	Iron pentacarbonyl	ipc
1028	Fe(C₅H₅)₂	ferrocene	fecp2
1029	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1030	C₁₂H₈	Acenaphthylene	acenaph
1031	C₁₂H₁₀	biphenyl	biphenyl
1032	C₆F₆	hexafluorobenzene	c6f6
1033	C₁₄H₁₀	Anthracene	anth
1034	C₁₄H₁₀	Phenanthrene	phenanthrene
1035	C₁₈H₁₂	Tetracene	tetracene

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