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

List of which calculations are completed at M06-2X /cc-pVDZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	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	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge	Germanium atom	³P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	CH	Methylidyne	²Π_1/2	C_∞v
78	SiH	Silylidyne	²Π	C_∞v
79	SiH^-	silicon monohydride anion	³Σ	C_∞v
80	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
81	GeH	germylidene	²Π	C_∞v
82	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
83	CH₂	Methylene	³B₁	C_2v
84	CH₂	Methylene	³Σ_G	D_∞h
85	CH₂	Methylene	¹A₁	C_2v
86	CH₂^-	methylene anion	²B₁	C_2v
87	CH₂⁺	methylene cation	²A₁	C_2v
88	CH₂⁺	methylene cation	²Π	D_∞h
89	SiH₂	silicon dihydride	¹A₁	C_2v
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N	Nitrogen atom	²D	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	V	Vanadium atom	⁴F	K_h
116	V⁺	Vanadium atom cation	⁵D	K_h
117	As	Arsenic atomic	⁴S	K_h
118	As^-	Arsenic anion	³P	K_h
119	As⁺	Arsenic cation	³P	K_h
120	PH	phosphorus monohydride	³Σ^-	C_∞v
121	AsH	Arsenic monohydride	³Σ	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	AsH₃⁺	Arsine cation	²A₁	C_3v
135	AsH₄⁺	Arsonium
136	NH₄	Ammonium radical
137	NH₄⁺	ammonium cation	¹A₁	T_d
138	PH₄	Phosphoranyl radical
139	PH₄⁺	phosphonium cation
140	O	Oxygen atom	³S	K_h
141	O⁺	Oxygen atom cation	⁴S	K_h
142	S	Sulfur atom	³P	K_h
143	S	Sulfur atom
144	S^-	Sulfur atom anion	²P	K_h
145	S⁺	Sulfur atom cation	⁴S	K_h
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	OH	Hydroxyl radical	²Π	C_∞v
150	OH^-	hydroxide anion	¹Σ	C_∞v
151	OH⁺	hydoxyl cation	³Σ	C_∞v
152	HS	Mercapto radical	²Π	C_∞v
153	HS^-	mercapto anion	¹Σ	C_∞v
154	HS⁺	sulfur monohydride cation	³Σ	C_∞v
155	CrH	Chromium hydride	⁶Σ	C_∞v
156	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
157	HSe	Selenium monohydride	²Π	C_∞v
158	HSe^-	selenium monohydride anion	¹Σ	C_∞v
159	HSe⁺	selenium monohydride cation	³Σ	C_∞v
160	H₂O	Water	¹A₁	C_2v
161	H₂O^-	water anion	²A₁	C_2v
162	H₂O^-	water anion	²A^'	C_s
163	H₂O⁺	water cation	²B₁	C_2v
164	HDO	Water-d1	¹A₁	C_2v
165	H₂S	Hydrogen sulfide	¹A₁	C_2v
166	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
167	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
168	H₂Se	Hydrogen selenide	¹A₁	C_2v
169	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
170	H₃O⁺	hydronium cation	¹A₁	C_3v
171	H₃S⁺	Sulfonium cation	¹A₁	C_3v
172	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
173	F	Fluorine atom	²P	K_h
174	F^-	Fluorine atom anion	¹S	K_h
175	F⁺	Fluorine atom cation	³S	K_h
176	F⁺	Fluorine atom cation	¹D	K_h
177	Cl	Chlorine atom	²P	K_h
178	Cl^-	Chlorine atom anion	¹S	K_h
179	Cl⁺	Chlorine atom cation	³P	K_h
180	Cl⁺	Chlorine atom cation	¹D	K_h
181	Br	Bromine atom	²P	K_h
182	Br^-	Bromine atom anion	¹S	K_h
183	Br⁺	Bromine atom cation	³P	K_h
184	HF	Hydrogen fluoride	¹Σ	C_∞v
185	HF^-	hydrogen fluoride anion	²Σ	C_∞v
186	HF⁺	hydrogen fluoride cation	²Π	C_∞v
187	HCl	Hydrogen chloride	¹Σ	C_∞v
188	HCl^-	hydrogen chloride anion	²Σ	C_∞v
189	HCl⁺	hydrogen chloride cation	²Π	C_∞v
190	HBr	hydrogen bromide	¹Σ	C_∞v
191	HBr^-	hydrogen bromide anion	²Σ	C_∞v
192	HBr⁺	hydrogen bromide cation	²Π	C_∞v
193	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
194	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
195	Ne	Neon atom	¹S	K_h
196	Ne	Neon atom
197	Ne⁺	Neon atom cation	²P	K_h
198	Ar	Argon atom	¹S	K_h
199	Kr	Krypton atom	¹S	K_h
200	Kr⁺	Krypton cation	²P	K_h
201	HeLi⁺	Helium Lithium cation
202	NeH	neon hydrogen	²Σ	C_∞v
203	ArH⁺	Argon hydride cation	¹Σ	C_∞v
204	KrH⁺	Protonated Krypton	¹Σ	C_∞v
205	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
206	Li₂	Lithium diatomic	¹Σ_g	D_∞v
207	NaLi	lithium sodium	¹Σ	C_∞v
208	Na₂	Sodium diatomic	¹Σ_g	D_∞h
209	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
210	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
211	LiBe	Lithium Beryllium	²Σ	C_∞v
212	LiMg	Lithium magnesium	²Σ	C_∞v
213	NaBe	Sodium Beryllium	²Σ	C_∞v
214	NaMg	Sodium Magnesium	²Σ	C_∞v
215	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
216	Be₂	Beryllium diatomic	³Π_g	D_∞h
217	BeMg	Beryllium Magnesium	¹Σ	C_∞v
218	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
219	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
220	LiB	Lithium boride	³Π	C_∞v
221	LiAl	Lithium Aluminum
222	NaAl	Sodium aluminum	¹Σ	C_∞v
223	BeB	Beryllium monoboride	²Π	C_∞v
224	B₂	Boron diatomic	³Σ_g	D_∞h
225	B₂	Boron diatomic	¹Σ_g	D_∞h
226	B₂	Boron diatomic	⁵Σ_u	D_∞h
227	B₂⁺	Boron diatomic cation	²Π	D_∞h
228	BAl	Boron Aluminum	³Σ	C_∞v
229	BGa	Boron Gallium	³Σ	C_∞v
230	AlGa	Aluminum Gallium	³Σ	C_∞v
231	AlGa	Aluminum Gallium	¹Σ	C_∞v
232	Ga₂	Gallium diatomic	³P_iu
233	HBBH	Diborane(2)	³Σ_G	D_∞h
234	LiBH₄	Lithium borohydride	¹A₁	C_3v
235	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
236	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
237	B₂H₆	Diborane	¹A_g	D_2h
238	B₂H₆⁺	Diborane cation
239	Al₂H₆	dialane	¹A_G	D_2h
240	Ga₂H₆	digallane	¹A_G	D_2h
241	LiC	Lithium Carbide	⁴Σ	C_∞v
242	BeC	Beryllium Carbide	³Σ^-	C_∞v
243	BeC	Beryllium Carbide
244	CaC	Calcium monocarbide
245	BC	boron monocarbide	⁴Σ^-	C_∞v
246	AlC	Aluminum carbide	⁴Σ	C_∞v
247	BSi	Boron silicide	⁴Σ	C_∞v
248	BSi	Boron silicide	²Σ	C_∞v
249	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
250	C₂	Carbon diatomic	³Σ_g^-
251	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
252	SiC	silicon monocarbide	³Σ	C_∞v
253	SiC	silicon monocarbide	¹Σ	C_∞v
254	GeC	Germanium monocarbide	¹Σ	C_∞v
255	GeC	Germanium monocarbide
256	SiGe	Silicon Germanium
257	Ge₂	Germanium diatomic	³Σ_g	D_∞h
258	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
259	C₂H	Ethynyl radical	²Σ	C_∞v
260	C₂H^-	Ethynyl anion	¹Σ	C_∞v
261	C₂H₂	Acetylene	¹Σ_g	D_∞h
262	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
263	C₂H₂⁺	acetylene cation
264	CCH₂	vinylidene	³B₂	C_2v
265	H₂CC^-	vinylidene anion
266	HCCH^-	acetylene anion
267	HCCH^-	acetylene anion
268	Si₂H₂	disilyne
269	Si₂H₂	disilyne
270	Si₂H₂	disilyne
271	Si₂H₂	disilyne
272	CH₃Li	methyl lithium	¹A₁	C_3v
273	CH₂BH	methyleneborane	¹A₁	C_2v
274	C₂H₃	vinyl	²A^'	C_s
275	C₂H₃^-	vinyl anion	¹A^'	C_s
276	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
277	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
278	C₂H₄	Ethylene	¹A_g	D_2h
279	C₂H₄^-	Ethylene anion	²A_g	C_2h
280	C₂H₄⁺	Ethylene cation	²B₃	D₂
281	Si₂H₄	Disilene
282	Si₂H₄	Disilene
283	Si₂H₄	Disilene
284	CH₃BH₂	methylborane	¹A^'	C_s
285	C₂H₅	Ethyl radical	²A^'	C_s
286	C₂H₅^-	Ethyl anion	¹A^'	C_s
287	C₂H₆	Ethane	¹A_1g	D_3d
288	C₂H₆	Ethane	¹A₁^'	D_3h
289	C₂H₆⁺	ethane cation	²B_g	C_2h
290	C₂H₆⁺	ethane cation	²A_g	C_i
291	Si₂H₆	disilane	¹E_u	D_3d
292	GeH₃CH₃	methyl germane	¹A₁	C_3v
293	C₂H₇⁺	Ethane, protonated	¹A	C₂
294	LiN	Lithium Nitride	³Σ	C_∞v
295	LiP	Lithium monophosphide
296	LiP	Lithium monophosphide
297	BeN	Beryllium mononitride	⁴Σ	C_∞v
298	BeN	Beryllium mononitride	²Π	C_∞v
299	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
300	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
301	MgN	Magnesium Nitride
302	MgN	Magnesium Nitride
303	BP	Boron monophosphide	³Π	C_∞v
304	BP	Boron monophosphide	¹Σ	C_∞v
305	AlP	Aluminum monophosphide	³Σ	C_∞v
306	AlP	Aluminum monophosphide	³Π	C_∞v
307	AlP	Aluminum monophosphide	¹Σ	C_∞v
308	GaN	Gallium mononitride	³Π	C_∞v
309	GaN	Gallium mononitride	¹Σ	C_∞v
310	GaP	Gallium monophosphide	³Σ	C_∞v
311	GaP	Gallium monophosphide	¹Σ	C_∞v
312	GaAs	Gallium arsenide	³Π
313	GaAs	Gallium arsenide	¹Σ
314	BN	boron nitride	³Π	C_∞v
315	BN	boron nitride	¹Σ	C_∞v
316	CN	Cyano radical	²Σ	C_∞v
317	CN^-	cyanide anion	¹Σ	C_∞v
318	SiP	Silicon monophosphide	²Π	C_∞v
319	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
320	N₂	Nitrogen diatomic
321	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
322	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
323	PN	Phosphorus mononitride	¹Σ	C_∞v
324	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
325	AsN	Arsenic mononitride	¹Σ	C_∞v
326	AsP	Arsenic monophosphide	¹Σ	C_∞v
327	HCN	Hydrogen cyanide	¹Σ	C_∞v
328	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
329	HNC⁺	hydrogen isocyanide cation
330	HCP⁺	Phosphaethyne cation
331	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
332	LiNH₂	lithium amide
333	HBNH	Boranimine	¹Σ	C_∞v
334	CNH₂	Aminomethylidyne radical	²B₂	C_2v
335	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
336	HCNH	methyleneazane	²A^'	CS cis
337	HCNH	methyleneazane	²A^'	CS trans
338	H₂NN	Isodiazene
339	N₂H₂	(E)-diazene	¹A_g	C_2h
340	N₂H₂	(Z)-Diazene	¹A₁	C_2v
341	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
342	CH₂NH	Methanimine	¹A^'	C_s
343	CH₂NH⁺	Methanimine cation
344	CHNH₂	aminomethylene
345	CHNH₂⁺	Aminocarbene cation
346	CH₂PH	Phosphaethene	¹A^'	C_s
347	BH₂NH₂	Boranamine
348	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
349	N₂H₄	Hydrazine	¹A	C₂
350	N₂H₄⁺	hydrazine cation	²A_G	C_2h
351	CH₃NH₂	methyl amine	¹A^'	C_s
352	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
353	SiH₃NH₂	Silane, amino
354	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
355	BH₃PH₃	borane phosphine
356	BH₃NH₃	borane ammonia	¹A₁	C_3v
357	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
358	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
359	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
360	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
361	N₂H₇⁺	ammonia ammonium dimer
362	LiO	lithium oxide	²Σ	C_∞v
363	LiS	Lithium monosulfide	²Π	C_∞v
364	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
365	NaO	sodium monoxide	²Σ	C_∞v
366	NaS	Sodium sulfide	²Π	C_∞v
367	LiSe	Lithium monoselenide
368	BeO	beryllium oxide	¹Σ	C_∞v
369	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
370	CaO	Calcium monoxide	¹Σ	C_∞v
371	CaS	Calcium sulfide	¹Σ	C_∞v
372	BO	boron monoxide	²Σ	C_∞v
373	ScO	Scandium monoxide	²Σ	C_∞v
374	GaO	Gallium monoxide	²Σ	C_∞v
375	GaS	Gallium monosulfide
376	CO	Carbon monoxide	¹Σ	C_∞v
377	CO	Carbon monoxide	³Π	C_∞v
378	CO^-	carbon monoxide anion	²Π	C_∞v
379	CO⁺	carbon monoxide cation	²Σ	C_∞v
380	SiO	Silicon monoxide	¹Σ	C_∞v
381	SiS	silicon monosulfide	¹Σ	C_∞v
382	TiO	Titanium monoxide	³Δ	C_∞v
383	CSe	Carbon monoselenide	¹Σ	C_∞v
384	GeO	Germanium monoxide	¹Σ	C_∞v
385	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
386	GeS	Germanium monosulfide	¹Σ	C_∞v
387	SiSe	Silicon Monoselenide
388	SiSe⁺	Silicon Monoselenide cation
389	GeSe	Germanium monoselenide
390	NO	Nitric oxide	²Π	C_∞v
391	NO^-	nitric oxide anion	³Σ	C_∞v
392	NO⁺	nitric oxide cation	¹Σ	C_∞v
393	NS	Mononitrogen monosulfide	²Π	C_∞v
394	NS^-	nitrogen sulfide anion	³Σ	C_∞v
395	PO	Phosphorus monoxide	²Π	C_∞v
396	PS	phosphorus sulfide	²Σ	C_∞v
397	VO	Vanadium monoxide	⁴Σ^-
398	NSe	Nitrogen monoselenide	²Π	C_∞v
399	AsS	Arsenic monosulfide	²Π	C_∞v
400	PSe	Phosphorus monoselenide	²Π	C_∞v
401	AsSe	Arsenic monoselenide	²Π	C_∞v
402	O₂	Oxygen diatomic	³Σ_g	D_∞h
403	O₂	Oxygen diatomic	¹Δ_g	D_∞h
404	O₂^-	oxygen diatomic anion	²Π	D_∞h
405	O₂^--	dioxygen dianion
406	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
407	SO	Sulfur monoxide	³Σ	C_∞v
408	SO	Sulfur monoxide	¹Σ	C_∞v
409	SO⁺	sulfur monoxide cation	²Π	C_∞v
410	S₂	Sulfur diatomic	³Σ_g	D_∞h
411	SeO	Selenium monoxide	³Σ	C_∞v
412	Se₂	Selenium diatomic	³Σ_g	D_∞h
413	LiOH	lithium hydroxide	¹Σ	C_∞v
414	BeOH	beryllium monohydroxide	²A^'	C_s
415	BeOH	beryllium monohydroxide	²Σ	C_∞v
416	HBO	Boron hydride oxide	¹Σ	C_∞v
417	HBS	hydrogen boron sulfide	¹Σ	C_∞v
418	COH	Hydroxymethylidyne
419	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
420	HCO	Formyl radical	²A^'	C_s
421	HCO^-	formyl anion	¹A^'	C_s
422	HCO⁺	Formyl cation	¹Σ	C_∞v
423	HNO	Nitrosyl hydride	¹A^'	C_s
424	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
425	NOH	Hydroxyimidogen	³A^"	C_s
426	NOH⁺	O-protonated nitric oxide	²A^'	C_s
427	HNS^-	Sulfur imide anion	²A	C_s
428	HO₂	Hydroperoxy radical	²A^"	C_s
429	HO₂⁺	Hydroperoxy cation	³A^"	C_s
430	HSO⁺	Sulfur Monoxide, S-protonated
431	SOH	Sulfur Hydroxide
432	SOH⁺	Sulfur Monoxide, protonated
433	HS₂	Thiosulfeno radical	²A^"	C_s
434	H₂CO	Formaldehyde	¹A₁	C_2v
435	H₂CO^-	formaldehyde anion	²A^'	C_s
436	H₂CO^-	formaldehyde anion
437	H₂CO⁺	formaldehyde cation	²B₂	C_2v
438	HOCH	hydroxycarbene	¹A^'	CS trans
439	HOCH	hydroxycarbene	¹A^'	CS cis
440	H₂CS	Thioformaldehyde	¹A₁	C_2v
441	H₂CS^-	thioformaldehyde anion
442	H₂CS^-	thioformaldehyde anion
443	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
444	H₂CSe	Selenoformaldehyde
445	H₂NO	nitroxide	²B₁	C_2v
446	H₂NO	nitroxide	²A^'	C_s
447	H₂O₂	Hydrogen peroxide	¹A	C₂
448	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
449	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
450	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
451	H₂OO	water oxide
452	HOSH	hydrogen thioperoxide
453	H₂S₂	Disulfane	¹A	C₂
454	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
455	H₂Se₂	hydrogen diselenide
456	CH₂OH	Hydroxymethyl radical	²A	C₁
457	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
458	CH₃O^-	methoxy anion	¹A₁	C_3v
459	CH₃O⁺	Methoxy cation	³A₁	C_3v
460	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
461	NH₂OH	hydroxylamine	¹A^'	C_s
462	NH₂OH⁺	Hydroxylamine cation
463	NH₃O	Ammonia Oxide	¹A₁	C_3v
464	H₂POH	Phosphinous acid	¹A₁^'	CS trans
465	H₂POH	Phosphinous acid	¹A₁^'	CS cis
466	H₃PO	Phosphine oxide	¹A₁	C_3v
467	NH₂SH	Thiohydroxylamine
468	NH₂SH	Thiohydroxylamine
469	NH₃S	sulfidoazane
470	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
471	CH₃OH	Methyl alcohol	¹A^'	C_s
472	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
473	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
474	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
475	CH₃OH⁺	Methyl alcohol cation	²A	C₁
476	CH₃SH	Methanethiol	¹A^'	C_s
477	CH₃SH⁺	Methanethiol cation	²A^"	C_s
478	SiH₃OH	silanol
479	NH₂OH₂⁺	protonated hydroxylamine
480	NH₃OH⁺	N-protonated hydroxylamine
481	H₂OH₂O	water dimer	¹A^'	C_s
482	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
483	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
484	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
485	LiF	lithium fluoride	¹Σ	C_∞v
486	LiCl	lithium chloride	¹Σ	C_∞v
487	NaF	sodium fluoride	¹Σ	C_∞v
488	NaF⁺	sodium fluoride cation	²Σ	C_∞v
489	NaCl	Sodium Chloride	¹Σ	C_∞v
490	LiBr	Lithium Bromide	¹Σ	C_∞v
491	LiF⁺	lithium fluoride cation	²Π	C_∞v
492	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
493	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
494	TiCl	Titanium Monochloride	⁴Σ	C_∞v
495	ZnF	Zinc monofluoride	²Σ	C_∞v
496	CaBr	Calcium monobromide
497	BF	Boron monofluoride	¹Σ	C_∞v
498	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
499	AlCl	Aluminum monochloride	¹Σ	C_∞v
500	ScF	Scandium monofluoride	¹Σ	C_∞v
501	BBr	Boron monobromide	¹Σ	C_∞v
502	GaF	Gallium monofluoride	¹Σ	C_∞v
503	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
504	AlBr	Aluminum monobromide
505	GaCl	Gallium monochloride	¹Σ_G	C_∞v
506	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
507	GaBr	Gallium monobromide
508	CF	Fluoromethylidyne	²Π	C_∞v
509	SiF	silicon monofluoride	²Π	C_∞v
510	SiF^-	silicon monofluoride anion	³Σ	C_∞v
511	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
512	SiCl	Clorosilylidyne	²Π	C_∞v
513	CBr	Carbon monobromide	²Π	C_∞v
514	GeF	Germanium monofluoride	²Π	C_∞v
515	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
516	GeCl	Germanium monochloride	²Π	C_∞v
517	GeCl⁺	Germanium monochloride cation
518	SiBr	Silicon monobromide	²Π	C_∞v
519	SiBr⁺	Silicon monobromide cation
520	NCl	nitrogen monochloride	³Σ	C_∞v
521	AsF	Arsenic monofluoride	³Σ	C_∞v
522	AsF	Arsenic monofluoride	¹Δ	C_∞v
523	NBr	nitrogen monobromide	³Σ^-	C_∞v
524	AsCl	Arsenic monochloride	³Σ	C_∞v
525	PBr	Phosphorus monobromide
526	FO	Oxygen monofluoride	²Π	C_∞v
527	ClO	Monochlorine monoxide	²Π	C_∞v
528	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
529	SF	Monosulfur monofluoride	²Π	C_∞v
530	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
531	SCl	sulfur monochloride	²Π	C_∞v
532	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
533	BrO	Bromine monoxide	²Π	C_∞v
534	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
535	BrO⁺	Bromine monoxide cation
536	SeF	Selenium monofluoride	²Π	C_∞v
537	SBr	Sulfur monobromide radical
538	SBr⁺	Sulfur monobromide cation
539	SeCl	Selenium monochloride	²Π	C_∞v
540	SeBr	Selenium monobromide
541	BrCl	Bromine monochloride	¹Σ	C_∞v
542	F₂	Fluorine diatomic	¹Σ_g	D_∞h
543	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
544	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
545	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
546	ClF⁺	clorine monofluoride cation	²Π	C_∞v
547	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
548	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
549	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
550	BrF	Bromine monofluoride	¹Σ	C_∞v
551	Br₂	Bromine diatomic	¹Σ_g	D_∞h
552	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
553	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
554	HCF	Fluoromethylene	¹A^'	C_s
555	HCF	Fluoromethylene	³A^"	C_s
556	HCCl	Chloromethylene	¹A^'	C_s
557	HCCl	Chloromethylene	³A^"	C_s
558	HSiF	fluorosilylene
559	HSiCl	Chlorosilylene
560	HSiBr	monobromosilylene
561	CHBr	bromomethylene	¹A^'	C_s
562	CHBr	bromomethylene	³A^"	C_s
563	HOF	Hypofluorous acid	¹A^'	C_s
564	HOCl	hypochlorous acid	¹A^'	C_s
565	HOCl⁺	hypochlorous acid cation
566	HOBr	Hypobromous acid	¹A^'	C_s
567	HOBr⁺	Hypobromous acid cation	²A^"	C_s
568	F₂H⁺	Fluorine, protonated	¹A^'	C_s
569	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
570	ClFH⁺	Chlorine fluoride, F-protonated
571	FClH⁺	Chlorine fluoride, Cl-protonated
572	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
573	CH₂Br	bromomethyl radical	²A^'	C_s
574	CH₂Br	bromomethyl radical
575	CH₂F	fluoromethyl radical	²A	C_s
576	CH₂F⁺	fluoromethyl cation
577	CH₂Cl⁺	chloromethyl cation
578	CH₂Cl	chloromethyl radical	²A^'	C_s
579	CH₂Cl	chloromethyl radical	²B₁	C_2v
580	NH₂Cl	chloramine	¹A^'	C_s
581	CH₃F⁺	methyl fluoride cation
582	CD₃F	methylfluoride-d3	¹A₁	C_3v
583	CH₃F	Methyl fluoride	¹A₁	C_3v
584	CD₃Cl	methyl chloride d3	¹A₁	C_3v
585	CH₃Cl	Methyl chloride	¹A₁	C_3v
586	CH₃Cl⁺	Methyl chloride cation
587	SiH₃F	monofluorosilane	¹A₁	C_3v
588	SiH₃Cl	chlorosilane	¹A₁	C₁
589	CH₃Br	methyl bromide	¹A₁	C_3v
590	GeH₃F	monofluorogermane
591	GeH₃Cl	monochlorogermane
592	SiH₃Br	bromosilane	¹A₁	C_3v
593	NH₃Cl⁺	protonated monochloroammonia
594	CH₃ClH⁺	methyl chloride, protonated
595	NH₄Cl	Ammonium chloride
596	LiNe⁺	Lithium Neon cation
597	Ne₂	Neon diatomic	¹Σ_g	D_∞h
598	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
599	Ar₂	Argon diatomic	¹S_g	D_∞h
600	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
601	Li₃	Lithium trimer	²B₂	C_2v
602	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
603	C₃	carbon trimer	¹Σ_g	D_∞h
604	C₃	carbon trimer	¹A₁	C_2v
605	SiC₂	Silicon dicarbide
606	C₃H₃	cyclopropenyl radical	²A^'	C_s
607	C₃H₄	cyclopropene	¹A₁	C_2v
608	CH₂CCH₂	allene	¹A₁	D_2d
609	CH₃CCH	propyne	¹A^'	C_3v
610	C₃H₅	Allyl radical	²A₂	C_2v
611	C₃H₅	Allyl radical	²A^"	C_s
612	C₃H₅⁺	Allyl cation	¹A₁	C_2v
613	CH₃CHCH	1-propenyl radical	²A^'	C_s
614	C₃H₆	Cyclopropane	¹A₁^'	D_3h
615	CH₂CHCH₃	Propene	¹A^'	C_s
616	C₃H₇	n-Propyl radical	²A^"	C₁
617	C₃H₇⁺	cyclopropane, protonated
618	CH₃CHCH₃	Isopropyl radical	²A	C₂
619	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
620	C₃H₈	Propane	¹A₁	C_2v
621	Si₃H₈	trisilane
622	LiCN	lithium cyanide	¹Σ	C*V LiCN
623	LiCN	lithium cyanide	¹A^'	C_s
624	LiCN	lithium cyanide	¹Σ	C*V LiNC
625	NaCN	Sodium Cyanide	¹Σ	C_∞v
626	NaCN	Sodium Cyanide	¹A	C_s
627	NaCN	Sodium Cyanide	¹Σ	C_∞v
628	ZnCN	Zinc monocyanide	²Σ	C_∞v
629	ZnNC	Zinc isocyanide	²Σ	C_∞v
630	AlCN	Aluminum monocyanide
631	AlNC	Aluminum isocyanide
632	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
633	CNN	Diazocarbene
634	NCN	Cyanoimidogen	³Σ_g	D_∞h
635	NCN	Cyanoimidogen	¹Σ_g	D_∞h
636	N₃	azide radical	²Π_g	D_∞h
637	N₃⁺	azide cation	³Σ_g	D_∞h
638	N₃⁺	azide cation	³Σ	C_∞v
639	HCCN	cyanomethylene	³A^"	C_s
640	HCCN	cyanomethylene	³Σ	C_∞v
641	HCCN	cyanomethylene
642	HN₃	hydrogen azide	¹A^'	C_s
643	HN₃⁺	Hydrazoic acid cation
644	HNCNH	diiminomethane	¹A	C₂
645	NH₂CN	cyanamide	¹A₁	C_2v
646	HNNNH⁺	1,2-Triazadienium
647	NH₂NN⁺	hydrazoic acid, protonated
648	CH₃CN	Acetonitrile	¹A₁	C_3v
649	CH₃CN^-	acetonitrile anion	²E	C_3v
650	CH₃CN^-	acetonitrile anion	²A^'	C_s
651	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
652	CHNCH₂	2H-Azirine
653	CHNHCH	1H-Azirine
654	H₂CCNH	Ethenimine
655	H₂CNCH	methyleneaminomethylene
656	HCCNH₂	Ethynamine
657	HCNCH₂⁺	2H-Azirine cation
658	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
659	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
660	NH₂CNH⁺	cyanamide, cn protonated
661	NH₃CN⁺	cyanamide, amine protonated
662	CH₂CHNH	vinylazine	²A^"	CS cis
663	CH₂CHNH	vinylazine	²A^"	CS trans
664	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
665	CH₃CHNH	ethanimine	¹A^'	CS NH down
666	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
667	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
668	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
669	CH₃CH₂NH₂	Ethylamine
670	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
671	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
672	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
673	Li₂O	dilithium oxide	¹Σ_g	D_∞h
674	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
675	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
676	Li₂S	dilithium sulfide	¹A₁	C_2v
677	Na₂O	disodium monoxide	¹Σ_g	Linear
678	Na₂O	disodium monoxide	¹A₁	C_2v
679	Na₂S	Sodium sulfide
680	Na₂S	Sodium sulfide
681	LiO₂	Lithium dioxide
682	NaO₂	Sodium superoxide
683	CCO	Dicarbon monoxide	³Σ	C_∞v
684	CCO	Dicarbon monoxide	¹Π	C_∞v
685	NCO	isocyanato radical	²Π	C_∞v
686	N₂O	Nitrous oxide	¹Σ	C_∞v
687	N₂O^-	Nitrous oxide anion	²A^'	C_s
688	NNS	Nitrogen sulfide	¹Σ	C_∞v
689	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
690	CO₂	Carbon dioxide	¹Σ_g	D_∞h
691	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
692	OCS	Carbonyl sulfide	¹Σ	C_∞v
693	CS₂	Carbon disulfide	¹Σ_g	D_∞h
694	CS₂^-	Carbon disulfide anion	²A₁	C_2v
695	TiO₂	Titanium dioxide	¹A₁	C_2v
696	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
697	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
698	OCSe	Carbonyl selenide	¹Σ	C_∞v
699	SCSe	Carbon sulfide selenide
700	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
701	CSe₂	Carbon diselenide	¹A₁	D_∞h
702	NO₂	Nitrogen dioxide	²A₁	C_2v
703	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
704	NSO	sulfinyl amidogen
705	SNO	Nitrogen oxide sulfide
706	AsO₂	Aresenic dioxide	²A₁	C_2v
707	O₃	Ozone	¹A₁	C_s
708	SO₂	Sulfur dioxide	¹A₁	C_2v
709	SSO	Disulfur monoxide	¹A^'	C_s
710	S₃	Sulfur trimer	¹A₁	C_2v
711	S₃	Sulfur trimer
712	S₃^-	Sulfur trimer anion	²B₁	C_2v
713	S₃⁺	Sulfur trimer cation	²B₂	C_2v
714	SeO₂	Selenium dioxide	¹A₁	C_2v
715	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
716	HCCO	ketenyl radical	²Π	C_∞v
717	HCCO	ketenyl radical	²A^"	C_s
718	HCNO	fulminic acid	¹Σ	C_∞v
719	HCNO	fulminic acid	¹A^'	C_s
720	HNCS	Isothiocyanic acid
721	HSCN	thiocyanic acid	¹A^'	C_s
722	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
723	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
724	HCOO	formate neutral radical	²A^'	C_s
725	HOCO	Hydrocarboxyl radical	¹A^'	cis
726	HOCO	Hydrocarboxyl radical	¹A^'	trans
727	O₃H⁺	protonated ozone	¹A^'	C_s
728	O₃H⁺	protonated ozone
729	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
730	C₂H₂O	Oxirene	¹A₁	C_2v
731	CH₂CO	Ketene	¹A₁	C_2v
732	CH₂CS	Thioketene
733	Be(OH)₂	Beryllium hydroxide
734	Be(OH)₂	Beryllium hydroxide
735	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
736	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
737	NH₂NO	Nitrosamide	¹A	C₁
738	H₂COO	Dioxymethyl radical	²A^'	C_s
739	H₂COO⁺	dioxymethyl cation	²A^'	C_s
740	HCOOH	Formic acid	¹A^'	C_s
741	HCOOH	Formic acid
742	H₂O₃	Hydrogen trioxide	¹A	C₂
743	HSSSH	trisulfane	¹A	C₂
744	HSSSH	trisulfane	¹A^'	C_s
745	NaOCH₃	Sodium methoxide	¹A₁	C_3v
746	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
747	BH₃CO	Borane carbonyl	¹A₁	C_3v
748	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
749	CH₂COH⁺	ketene, protonated
750	CH₂NOH	formaldoxime	¹A^'	C_s
751	CH₃NO	nitrosomethane	¹A^'	C_s
752	CHONH₂	formamide	¹A^'	Planar
753	CHONH₂	formamide	¹A	Non-Planar
754	CNOH₃	1,2-oxaziridine	¹A	C₁
755	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
756	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
757	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
758	CHSNH₂	thioformamide
759	NHCHSH	Methanimidothioic acid
760	C₂H₄O	Ethylene oxide	¹A₁	C_2v
761	C₂H₄O⁺	ethylene oxide cation
762	CH₃CHO	Acetaldehyde	¹A^'	C_s
763	CH₃CHO⁺	acetaldehyde cation
764	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
765	C₂H₄S	Thiirane	¹A₁	C_2v
766	CH₂CHSH	Ethenethiol
767	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
768	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
769	NH₂CHOH⁺	Formamide, O-protonated
770	CH₂(OH)₂	methanediol	¹A	C₂
771	CH₃SSH	Hydrogen methyl disulfide
772	HSCH₂SH	Methanedithiol
773	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
774	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
775	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
776	CH₃CH₂O	Ethoxy radical	²A^'	C_s
777	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
778	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
779	CH₃OCH₂	methoxymethyl radical	²A	C₁
780	NH₂CH₂OH	aminomethanol
781	CH₃CH₂OH	Ethanol	¹A^'	C_s
782	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
783	CH₃CH₂SH	ethanethiol	¹A^'	C_s
784	CH₃CH₂SH	ethanethiol	¹A	C₁
785	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
786	CH₃SCH₃⁺	dimethyl sulfide cation
787	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
788	CuF₂	Copper difluoride	²Π_g	D_∞h
789	CNF	iso cyanogen fluoride	¹Σ	C_∞v
790	BrCN	Cyanogen bromide	¹Σ	C_∞v
791	FBO	Boron monofluoride monoxide
792	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
793	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
794	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
795	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
796	BeBr₂	Beryllium bromide
797	CaBr₂	Calcium dibromide
798	FCO	Carbonyl fluoride	²A^'	C_s
799	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
800	ClCO	carbonyl monochloride	²A^'	C_s
801	BF₂	Boron difluoride radical	²A₁	C_2v
802	FNO	Nitrosyl fluoride	¹A^'	C_s
803	ClNO	Nitrosyl chloride	¹A^'	C_s
804	FNS	Thionitrosyl fluoride	¹A^'	C_s
805	FSN	Thiazyl fluoride	¹A^'	C_s
806	OPCl	Phosphorus oxychloride
807	CF₂	Difluoromethylene	¹A₁	D_∞h
808	CFCl	chlorofluoromethylene	¹A^'	C_s
809	SiF₂	Silicon difluoride	¹A₁	C_2v
810	SiF₂	Silicon difluoride	³B₁	C_2v
811	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
812	GeF₂	Germanium difluoride	¹A₁	C_2v
813	GeCl₂	Germanium dichloride	¹A₁	C_2v
814	CBr₂	dibromomethylene	¹A₁	C_2v
815	CBr₂	dibromomethylene	³B₁	C_2v
816	FOO⁺	Fluorine dioxide cation
817	OClO	Chlorine dioxide	²B₁	D_∞h
818	OClO^-	Chlorine dioxide anion	¹A^'	C_s
819	ClSO	Sulfur chloride oxide	²A^"	C_s
820	BrOO	Bromine dioxide
821	OBrO	Bromine dioxide radical	²B₁	C_2v
822	PF₂	Phosphorus difluoride
823	PF₂⁺	Phosphorus difluoride cation
824	FClO	chlorosyl fluoride	¹A^'	C_s
825	ClOF	Chlorine hypofluorite	¹A^'	C_s
826	SF₂	sulfur difluoride	¹A₁	C_2v
827	SF₂^-	sulfur difluoride anion	²A^'	C_s
828	SF₂^-	sulfur difluoride anion	²Π	D_∞h
829	SCl₂	Sulfur dichloride	¹A₁	C_2v
830	SeF₂	Selenium difluoride
831	SeCl₂	Selenium Dichloride
832	SBr₂	Sulfur dibromide
833	SeBr₂	Selenium dibromide
834	F₃^-	trifluoride anion	¹Σ_g	D_∞h
835	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
836	Br₃^-	tribromide anion
837	SFCl	Sulfur chloride fluoride
838	HCCF	Fluoroacetylene	¹Σ	C_∞v
839	HCCCl	Chloroacetylene	¹Σ	C_∞v
840	HCCBr	bromoacetylene	¹Σ	C_∞v
841	HFCO⁺	formyl fluoride cation	²A^'	C_s
842	CHCl₂	dichloromethyl radical	²B₁	C_2v
843	CHCl₂	dichloromethyl radical	²A^'	C_s
844	CHF₂	difluoromethyl radical	²A	C_s
845	CHF₂⁺	difluoromethyl cation
846	CHFCl	Chlorofluoromethyl radical
847	CHFCl⁺	Chlorofluoromethyl cation
848	CHCl₂⁺	dichloromethyl cation
849	CHBr₂	dibromomethyl radical
850	NHF₂	difluoramine
851	NHCl₂	dichloroamine
852	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
853	SiH₂F₂	difluorosilane
854	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
855	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
856	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
857	CH₂Br₂	dibromomethane	¹A₁	C_2v
858	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
859	CH₃MgBr	Methyl Magnesium Bromide
860	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
861	CH₂FOH	fluoromethanol
862	CH₃OCl	methyl hypochlorite	¹A^'	C_s
863	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
864	CHClCH₃	1-chloroethyl radical	²A	C₁
865	C₂H₅Br	Ethyl bromide	¹A^'	C_s
866	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
867	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
868	C₄	Carbon tetramer	³Σ_g	D_∞h
869	C₄	Carbon tetramer
870	C₄H₂	Diacetylene	¹Σ_g	D_∞h
871	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
872	C₄H₄	cyclobutadiene	¹A_g	D_2h
873	C₄H₄	Tetrahedrane
874	C₄H₆	1-Methylcyclopropene	¹A	C₁
875	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
876	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
877	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
878	C₄H₈	methylcyclopropane	¹A^'	C_s
879	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
880	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
881	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
882	Li₃N	trilithium nitride	¹A^'	D_3h
883	Li₃N	trilithium nitride	¹A₁	C_3v
884	C₂N₂	Cyanogen	¹Σ_g	D_∞h
885	As₄	Arsenic tetramer	¹A₁	T_d
886	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
887	H₂CNCN	cyanamide, methylene
888	HNCCNH	Ethenediimine
889	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
890	CH₃N₃	methyl azide	¹A^'	C_s
891	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
892	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
893	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
894	C₂H₅CN	ethyl cyanide	¹A^'	C_s
895	CH₅N₃	Guanidine	¹A	C₁
896	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
897	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
898	H₂NCHCHNH₂	diaminoethylene
899	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
900	CH₆N₃⁺	guanidinium	¹A₁	D₃
901	CH₇N₃	triaminomethane
902	C₄H₈	cyclobutane	¹A₁	D_2d
903	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
904	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
905	N(SiH₃)₃	trisilylamine
906	(CH₃)₃NH⁺	protonated trimethyl amine
907	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
908	C₃O	Tricarbon monoxide	¹Σ	C_∞v
909	ONNO	NO dimer	¹A_g	trans C2H
910	ONNO	NO dimer	¹A₁	cis C2V
911	S₂N₂	Disulfur dinitride	¹A_G	D_2h
912	CS₃^--	Carbonotrithioate
913	NO₃^-	nitrate anion	¹A₁^'	D_3h
914	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
915	SO₃	Sulfur trioxide	¹A₁^'	D_3h
916	SO₃^--	Sulfate dianion
917	SeO₃	selenium trioxide	¹A₁^'	D_3h
918	S₄	Sulfur tetramer
919	S₄	Sulfur tetramer
920	S₄	Sulfur tetramer
921	HNO₃	Nitric acid	¹A^'	C_s
922	HSO₃	Hydroxysulfonyl radical	²A	C₁
923	NH₂NO₂	nitramide	¹A^'	C_s
924	C₃H₂O	Propadienal
925	C₃H₂O	Propadienal
926	C₂H₂O₂	Ethanedial	¹A_g	C_2h
927	H₂CO₃	Carbonic acid	¹A₁	C_2v
928	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
929	H₂SO₃	Sulfurous acid	¹A^'	C_s
930	C₂H₃NO	Nitrosoethylene
931	CH₃NCO	methylisocyante
932	HOCH₂CN	cyanomethanol
933	CH₃NO₂	Methane, nitro-	¹A^'	C_s
934	NH₂COOH	Carbamic acid	¹A^'	C_s
935	NH₂COOH	Carbamic acid	¹A	C₁
936	H₃AlO₃	Aluminum hydroxide
937	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
938	CH₂CHCHO	Acrolein	¹A^'	C_s
939	CH₂CHCHO	Acrolein
940	NH₂CONH₂	Urea	¹A	C₂
941	NH₂CONH₂	Urea	¹A^'	C_s
942	NH₂CONH₂	Urea	¹A₁	C_2v
943	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
944	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
945	CH₃COCH₂	Acetonyl radical	²A^"	C_s
946	CH₂C(OH)NH₂	1-amino vinyl alchohol
947	CH₃C(OH)=NH	Ethaninidic acid
948	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
949	HCONHCH₃	N-methylformamide	¹A^'	CS cis
950	HCONHCH₃	N-methylformamide	¹A^'	CS trans
951	CH₃CSNH₂	Ethanethioamide
952	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
953	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
954	C₂H₅OO	ethylperoxy radical	²A^'	C_s
955	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
956	C₃H₅OH	Cyclopropanol	¹A	C₁
957	C₃H₆O	2-Propen-1-ol	¹A	C₁
958	C₃H₆O	Acetone enol	¹A^'	C_s
959	C₃H₆O	Oxetane	¹A₁	C_2v
960	C₃H₆O	Oxetane	¹A^'	C_s
961	CH₃CH₂CHO	Propanal	¹A^'	C_s
962	CH₃COCH₃	Acetone	¹A₁	C_2v
963	CH₃COCH₃^-	acetone anion	²A^'	C_s
964	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
965	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
966	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
967	C₃H₇OH	1-Propanol
968	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
969	Li₂F₂	Lithium fluoride dimer
970	FNO₂	Nitryl fluoride	¹A₁	C_2v
971	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
972	ClONO	chlorine nitrite	¹A^'	CS cis
973	CF₂O	Carbonic difluoride	¹A₁	C_2v
974	CF₂O⁺	Carbonic difluoride cation
975	Cl₂CS	Thiophosgene	¹A₁	C_2v
976	BF₃	Borane, trifluoro-	¹A^'	D_3h
977	BF₃⁺	boron trifluoride cation	²B₂	C_2v
978	BF₃⁺	boron trifluoride cation
979	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
980	BClF₂	Chlorodifluoroborane
981	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
982	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
983	BCl₃⁺	Boron Trichloride cation
984	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
985	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
986	BBr₃	Boron tribromide	¹A₁^'	D_3h
987	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
988	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
989	CF₂Cl	difluorochloromethyl radical
990	SiF₃	Silicon trifluoride radical	²A₁	C_3v
991	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
992	CFCl₂	dichlorofluoromethyl radical
993	CBr₃	tribromomethyl radical
994	FOOF	Perfluoroperoxide	¹A	C₂
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	SF₃	Sulfur trifluoride	²A^'	C_s
1005	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1006	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1007	HClO₃	Chloric Acid	¹A^'	C_s
1008	HClO₃	Chloric Acid	¹A	C₁
1009	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1010	SiHF₃	trifluorosilane
1011	CDCl₃	trichloromethane-d	¹A₁	C_3v
1012	CHCl₃	Chloroform	¹A₁	C_3v
1013	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1014	CHFClBr	fluorochlorobromomethane	¹A	C₁
1015	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1016	CHBr₂F	dibromofluoromethane
1017	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1018	AsF₃H⁺	Arsenic trifluoride, protonated
1019	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1020	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1021	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1022	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1023	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1024	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1025	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
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	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1047	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1048	B₅H₉	pentaborane9
1049	C₅H₄	pentatetraene
1050	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1051	C₅H₆	Propellane	¹A₁	D_3h
1052	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1053	C₅H₈	1-pentyne	¹A^'	C_s
1054	C₅H₈	Bicyclo[1.1.1]pentane
1055	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1056	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1057	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1058	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1059	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1060	C₄H₄N	pyrrolide radical	²A₂	C_2v
1061	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1062	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1063	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1064	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1065	C₄H₅N	Pyrrole	¹A₁	C_2v
1066	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1067	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1068	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1069	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1070	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1071	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1072	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1073	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1074	B₂O₃	diboron trioxide
1075	B₂O₃	diboron trioxide
1076	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1077	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1078	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1079	HOONO₂	peroxy nitric acid	¹A	C₁
1080	HSO₄^-	bisulfate anion	¹A^'	C_s
1081	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1082	CHOCOOH	oxo acetic acid	¹A^'	C_s
1083	CHOOCHO	diformyl ether
1084	H₂SeO₄	Selenic acid	¹A	C₂
1085	C₃H₃NO	Isoxazole	¹A^'	C_s
1086	C₃H₃NO	Oxazole	¹A^'	C_s
1087	C₃H₃NS	Thiazole
1088	H₃PO₄	Phosphoric Acid	¹A	C₃
1089	C₄H₄O	Furan	¹A₁	C₂
1090	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1091	C₄H₄Se	selenophene
1092	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1093	HOCHCCHOH	allenediol	¹A	C₂
1094	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1095	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1096	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1097	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1098	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1099	CH₂CHSCHCH₂	Divinyl sulfide
1100	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1101	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1102	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1103	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1104	C₄H₁₀O	1-Butanol	¹A^'	C_s
1105	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1106	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1107	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1108	C₄H₉SH	1-Butanethiol
1109	ClONO₂	Chlorine nitrate	¹A^'	C_s
1110	BrONO₂	Bromine nitrate	¹A^'	C_s
1111	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1112	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1113	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1114	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1115	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1116	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1117	CCl₄	Carbon tetrachloride	¹A₁	T_d
1118	CBrCl₂F	bromodichlorofluoromethane
1119	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1120	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1121	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1122	CBr₂ClF	dibromochlorofluoromethane
1123	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1124	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1125	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1126	CBr₄	Carbon tetrabromide	¹A₁	T_d
1127	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1128	GeBr₄	Germanium tetrabromide
1129	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1130	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1131	SeF₄	Selenium tetrafluoride
1132	SCl₄	Sulfur tetrachloride
1133	HClO₄	perchloric acid	¹A	C_s
1134	CF₃OH	trifluoromethanol	¹A^'	C_s
1135	CH₂ClCCCl	1,3-dichloropropyne
1136	CHCl₂CCH	3,3-dichloropropyne
1137	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1138	CHCl₂CHO	dichloroacetaldehyde
1139	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1140	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1141	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1142	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1143	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1144	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1145	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1146	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1147	CH₂FCH₂CH₂F	1,3-difluoropropane
1148	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1149	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1150	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1151	C₂H₂N₂O	Furazan
1152	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1153	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1154	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1155	C₆H₅^-	phenyl anion	¹A₁	C_2v
1156	C₆H₆	Prismane
1157	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1158	C₆H₆	Benzene	¹A_1g	D_6h
1159	C₆H₆	Benzvalene	¹A₁	C_2v
1160	C₆H₆	Dewar Benzene
1161	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1162	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1163	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1164	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1165	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1166	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1167	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1168	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1169	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1170	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1171	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1172	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1173	C₆H₁₂	hex-1-ene	¹A^'	C_s
1174	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1175	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1176	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1177	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1178	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1179	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1180	C₃H₂O₃	vinylene carbonate
1181	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1182	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1183	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1184	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1185	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1186	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1187	C₅H₆O	2H-Pyran
1188	C₅H₆O	2-methylfuran	¹A^'	C_s
1189	C₅H₆O	3-Methylfuran	¹A^'	C_s
1190	C₅H₆O	Pentadienal
1191	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1192	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1193	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1194	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1195	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1196	C₃H₇ONO	Propyl nitrite	¹A	C₁
1197	C₅H₈O	Cyclopentanone	¹A	C₂
1198	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1199	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1200	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1201	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1202	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1203	C₄F₂	difluorobutadiyne
1204	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1205	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1206	C₂ClF₃	Ethene, chlorotrifluoro-
1207	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1208	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1209	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1210	C₂Br₄	tetrabromoethene
1211	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1212	SiF₅^-	silicon pentafluoride anion
1213	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1214	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1215	SF₅	Sulfur pentafluoride	²A₁	C_4v
1216	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1217	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1218	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1219	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1220	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1221	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1222	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1223	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1224	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1225	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1226	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1227	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1228	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1229	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1230	C₄H₈O₂	Butanoic acid	¹A	C₁
1231	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1232	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1233	C₇H₁₄	cycloheptane	¹A	C₂
1234	CH(CN)₃	tricyanomethane
1235	HN=C=C(CN)₂	Dicyanoketenimine
1236	C₆H₁₅N	triethylamine	¹A	C₃
1237	C₅H₄O₂	furfural	¹A^'	OCCO cis
1238	C₅H₄O₂	furfural	¹A^'	OCCO trans
1239	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1240	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1241	C₅H₈O₂	Acetylacetone	¹A	C₂
1242	C₇H₁₀	Norbornene
1243	C₆H₁₂O	Oxepane
1244	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1245	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1246	F₂CCCF₂	tetrafluoroallene
1247	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1248	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1249	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1250	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1251	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1252	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1253	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1254	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1255	C₈H₆	Calicene	¹A₁	C_2v
1256	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1257	C₈H₆	Pentalene	¹A_g	C_2h
1258	C₈H₈	cubane	¹A_1G	O_h
1259	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1260	C₈H₁₆	cyclooctane	¹A₁	D_4d
1261	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1262	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1263	S₄N₄	Tetrasulfur tetranitride
1264	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1265	C₅H₉NO₂	Proline	¹A	C₁
1266	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1267	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1268	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1269	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1270	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1271	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1272	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1273	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1274	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1275	C₆H₄Cl₂	1,4-dichlorobenzene
1276	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1277	C₉H₈	Indene	¹A^'	C_s
1278	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1279	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1280	C₉H₂₀	Nonane	¹A₁	C_2v
1281	C(CN)₄	tetracyanomethane	¹A₁	T_d
1282	C₅H₄N₄	purine	¹A	C_s
1283	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1284	CH₃COC₆H₅	acetophenone	¹A	C₁
1285	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1286	C₃F₆	hexafluoropropene
1287	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1288	C₈H₁₈O	1-Octanol
1289	C₁₀H₈	Azulene	¹A₁	C_2v
1290	C₁₀H₈	naphthalene	¹A_g	D_2h
1291	C₁₀H₁₀	bullvalene
1292	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1293	C₁₀H₂₂	Decane	¹A_G	C_2h
1294	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1295	C₄F₆	perfluorobutadiene	¹A	C₂
1296	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1297	C₁₂H₈	biphenylene	¹A_g	D_2h
1298	C₁₂H₁₀	Heptalene	¹A	C₂
1299	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1300	S₂F₁₀	disulphur decafluoride
1301	C₁₃H₁₀	Fluorene
1302	C₁₄H₁₄	Bibenzyl	¹A	C₂
1303	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1304	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1305	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1306	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1307	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1308	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	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	SiH₃^-	Silyl anion	sih3-
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	P^-	Phosphorus atom anion	p-
66	P⁺	Phosphorus atom cation	p+
67	Sb	Antimony atom	sb
68	NH	Imidogen	nh
69	NH^-	Imidogen anion	nh-
70	NH⁺	imidogen cation	nh+
71	PH^-	phosphorus monohydride anion	ph-
72	PH⁺	phosphorus monohydride cation	ph+
73	SbH	Antimony monohydride	sbh
74	ND₂	Amidogen-d2	nd2
75	NH₂^-	amino anion	nh2-
76	PH₂	Phosphino radical	ph2
77	PH₂^-	Phosphino anion	ph2-
78	PH₂⁺	Phosphino cation	ph2+
79	AsH₂	Arsenic dihydride	ash2
80	ND₃	Ammonia-d3	nd3
81	SbH₃	Stibine	sbh3
82	O^-	Oxygen atom anion	o-
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	DS	Mercapto-d	ds
88	TeH	Telluryl radical	teh
89	D₂O	Deuterium oxide	d2o
90	D₂S	Hydrogen sulfide-d2	d2s
91	H₂Te	Hydrogen Telluride	h2te
92	Mn	Manganese atom	mn
93	I	Iodine atom	iodine
94	I^-	Iodine atom anion	iodine-
95	I⁺	Iodine atom cation	iodine+
96	DF	Hydrofluoric acid-d	df
97	DCl	Hydrochloric acid-d	dcl
98	HI	Hydrogen iodide	hi
99	HI⁺	Hydrogen iodide cation	hi+
100	H₂F⁺	dihydrogen fluoride cation	h2f+
101	H₂I⁺	Iodonium	h2i+
102	Ne^-	Neon atom anion	ne-
103	Ar^-	Argon atom anion	ar-
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	Xe	Xenon atom	xe
107	NeH⁺	neon hydrogen cation	neh+
108	XeH⁺	Xenon, protonated	xeh+
109	Co	Cobalt atom	cobalt
110	Ni	Nickel atom	ni
111	Li₂^-	lithium diatomic anion	li2-
112	Li₂⁺	lithium diatomic cation	li2+
113	NaLi^-	lithium sodium anion	lina-
114	NaLi⁺	lithium sodium cation	lina+
115	LiK	Lithium Potassium	lik
116	NaK	Sodium Potassium	nak
117	NaK⁺	Sodium Potassium diatomic cation	nak+
118	K₂	Potassium diatomic	k2
119	Cu₂	Copper diatomic	cu2
120	Be₂^-	Beryllium diatomic anion	be2-
121	Be₂⁺	Beryllium diatomic cation	be2+
122	Mg₂^-	magnesium diatomic anion	mg2-
123	Mg₂⁺	magnesium diatomic cation	mg2+
124	B₂^-	Boron diatomic anion	b2-
125	Al₂	Aluminum diatomic	al2
126	Al₂^-	aluminum diatomic anion	al2-
127	Al₂⁺	aluminum diatomic cation	al2+
128	BC^-	boron monocarbide anion	bc-
129	BC⁺	boron monocarbide cation	bc+
130	C₂^-	carbon diatomic anion	c2-
131	SiC^-	silicon monocarbide anion	sic-
132	SiC⁺	silicon monocarbide cation	sic+
133	Si₂	Silicon diatomic	si2
134	Si₂^-	silcon diatomic anion	si2-
135	Si₂⁺	silcon diatomic cation	si2+
136	C₂H⁺	Ethynyl cation	c2h+
137	ZnCH₂	Zinc methylene	znch2
138	CCH₂	vinylidene	vinylidene
139	CuCH₃	monomethyl copper	cuch3
140	ZnCH₃	Zinc monomethyl	znch3
141	CH₃CH	methylmethylene	ch3ch
142	CH₂SiH₂	silaethylene	ch2sih2
143	C₂H₅⁺	Ethyl cation	c2h5+
144	CH₃SiH₃	methyl silane	ch3sih3
145	LiN⁺	Lithium Nitride cation	lin+
146	BeN^-	Beryllium mononitride anion	ben-
147	BN^-	boron nitride anion	bn-
148	AlN^-	aluminum mononitride anion	aln-
149	AlN⁺	aluminum mononitride cation	aln+
150	BN⁺	boron nitride cation	bn+
151	AlN	Aluminum nitride	aln
152	CN⁺	Cyano cation	cn+
153	CP	Carbon monophosphide	cp
154	CP^-	carbon monophosphide anion	cp-
155	CP⁺	carbon monophosphide cation	cp+
156	SiN	Silicon nitride	sin
157	SiN^-	silicon mononitride anion	sin-
158	SiN⁺	silicon mononitride cation	sin+
159	SiP^-	Silicon monophosphide anion	sip-
160	SiP⁺	Silicon monophosphide cation	sip+
161	TiN	Titanium mononitride	tin
162	PN^-	phosphorus nitride anion	pn-
163	PN⁺	phosphorus nitride cation	pn+
164	P₂^-	phosphorus diatomic anion	p2-
165	P₂⁺	phosphorus diatomic cation	p2+
166	SbN	Antimony nitride	sbn
167	As₂	Arsenic diatomic	as2
168	HNB	hydrogen nitrogen boron	hnb
169	HNC	hydrogen isocyanide	hnc
170	HCN^-	Hydrogen cyanide anion	hcn-
171	HCP	Phosphaethyne	hcp
172	NNH	Dinitrogen monohydride	nnh
173	HPO	Hydrogen phosphorus oxide	hpo
174	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
175	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
176	H₂CN⁺	hydrocyanonium cation	h2cn+
177	HCNH⁺	N-protonated HCN	hcnh+
178	P₂H₄	Diphosphine	p2h4
179	CH₃PH₂	Methyl phosphine	ch3ph2
180	CH₃NH₃⁺	protonated methylamine	ch3nh3+
181	LiO^-	lithium oxide anion	lio-
182	LiO⁺	lithium oxide cation	lio+
183	NaO^-	sodium oxide anion	nao-
184	NaO⁺	sodium oxide cation	nao+
185	KO	Potassium monoxide	ko
186	KO⁺	Potassium monoxide cation	ko+
187	CuO	Copper Monoxide	cuo
188	BeO^-	Beryllium monoxide anion	beo-
189	BeS	beryllium sulfide	bes
190	MgO	magnesium oxide	mgo
191	MgO^-	magnesium oxide anion	mgo-
192	MgO⁺	magnesium oxide cation	mgo+
193	MgS	magnesium sulfide	mgs
194	MgS^-	magnesium sulfide anion	mgs-
195	MgS⁺	magnesium sulfide cation	mgs+
196	ZnO	zinc monoxide	zno
197	ZnS	Zinc sulfide	zns
198	BeS^-	Beryllium monosulfide anion	bes-
199	BeS⁺	Beryllium monosulfide cation	bes+
200	BO^-	boron monoxide anion	bo-
201	AlO	Aluminum monoxide	alo
202	AlO^-	Aluminum monoxide anion	alo-
203	AlO⁺	aluminum monoxide cation	alo+
204	BS	boron sulfide	bs
205	BS^-	boron monosulfide anion	bs-
206	BS⁺	boron monosulfide cation	bs+
207	AlS	Aluminum sulfide	als
208	AlS^-	aluminum monosulfide anion	als-
209	AlS⁺	aluminum monosulfide cation	als+
210	BO⁺	boron monoxide cation	bo+
211	CS	carbon monosulfide	cs
212	CS^-	carbon monosulfide anion	cs-
213	CS⁺	carbon monosulfide cation	cs+
214	SiO^-	silicon monoxide anion	sio-
215	SiO⁺	silicon monoxide cation	sio+
216	SiS^-	silicon monosulfide anion	sis-
217	SiS⁺	silicon monosulfide cation	sis+
218	CSe^-	Carbon monoselenide anion	cse-
219	CSe⁺	Carbon monoselenide cation	cse+
220	NS⁺	nitrogen sulfide cation	ns+
221	PO^-	phosphorus monoxide anion	po-
222	PO⁺	phosphorus monoxide cation	po+
223	PS^-	phosphorus monosulfide anion	ps-
224	PS⁺	phosphorus monosulfide cation	ps+
225	AsO	Arsenic monoxide	aso
226	SO^-	sulfur monoxide anion	so-
227	S₂^-	sulfur diatomic anion	s2-
228	S₂⁺	sulfur diatomic cation	s2+
229	SeO^-	selenium monoxide anion	seo-
230	SeO⁺	selenium monoxide cation	seo+
231	SeS	Selenium monosulfide	ses
232	SeS^-	selenium monosulfide anion	ses-
233	SeS⁺	selenium monosulfide cation	ses+
234	TeO	Tellurium monoxide	teo
235	Se₂^-	selenium diatomic anion	se2-
236	Se₂⁺	selenium diatomic cation	se2+
237	Te₂	Tellurium diatomic	te2
238	NaOH	sodium hydroxide	naoh
239	KOH	Potassium hydroxide	koh
240	MgOH	magnesium hydroxide	mgoh
241	CaOH	Calcium monohydroxide	caoh
242	HCS	Thioformyl radical	hcs
243	HCS^-	Thioformyl anion	hcs-
244	HCS⁺	Thioformyl cation	hcs+
245	HNO^-	Nitrosyl hydride anion	hno-
246	HNS	Sulfur imide	hns
247	HO₂^-	Hydroperoxy anion	ho2-
248	CH₃O	Methoxy radical	ch3o
249	CH₃S	thiomethoxy	ch3s
250	CH₃SeH	Methane selenol	ch3seh
251	H₂ONH₃	Water Ammonia Dimer	h2onh3
252	LiCl^-	lithium chloride anion	licl-
253	LiCl⁺	lithium chloride cation	licl+
254	NaF^-	sodium fluoride anion	naf-
255	KF	Potassium Fluoride	kf
256	NaCl^-	sodium chloride anion	nacl-
257	NaCl⁺	sodium chloride cation	nacl+
258	KCl	Potassium Chloride	kcl
259	CuF	Copper monofluoride	cuf
260	LiBr^-	lithium bromide anion	libr-
261	LiBr⁺	lithium bromide cation	libr+
262	CuCl	Copper monochloride	cucl
263	NaBr	Sodium Bromide	nabr
264	NaBr^-	sodium bromide anion	nabr-
265	NaBr⁺	sodium bromide cation	nabr+
266	KBr	Potassium Bromide	kbr
267	LiI	Lithium Iodide	lii
268	NaI	Sodium Iodide	nai
269	KI	Potassium Iodide	ki
270	LiF^-	lithium fluoride anion	lif-
271	BeF	Beryllium monofluoride	bef
272	BeF⁺	Beryllium monofluoride cation	bef+
273	BeCl	beryllium monochloride	becl
274	MgF	Magnesium monofluoride	mgf
275	MgF^-	magnesium fluoride anion	mgf-
276	CaF	Calcium monofluoride	caf
277	MgCl	magnesium monochloride	mgcl
278	MgCl^-	magnesium monochloride anion	mgcl-
279	MgCl⁺	magnesium monochloride cation	mgcl+
280	CaCl	calcium monochloride	cacl
281	ZnF^-	Zinc monofluoride anion	znf-
282	ZnF⁺	Zinc monofluoride cation	znf+
283	ZnCl	Zinc monochloride	zncl
284	BeCl^-	beryllium monochloride anion	becl-
285	BeCl⁺	beryllium monochloride cation	becl+
286	BF^-	Boron monofluoride anion	bf-
287	BF⁺	Boron monofluoride cation	bf+
288	AlF^-	Aluminum monofluoride anion	alf-
289	AlF⁺	Aluminum monofluoride cation	alf+
290	BCl	boron monochloride	bcl
291	BCl^-	boron monochloride anion	bcl-
292	BCl⁺	boron monochloride cation	bcl+
293	AlCl^-	aluminum monochloride anion	alcl-
294	AlCl⁺	aluminum monochloride cation	alcl+
295	AlI	Aluminum monoiodide	ali
296	CF^-	carbon monofluoride anion	cf-
297	CF⁺	carbon monofluoride cation	cf+
298	CCl	carbon monochloride	ccl
299	CCl^-	carbon monochloride anion	ccl-
300	CCl⁺	carbon monochloride cation	ccl+
301	SiCl^-	silicon monochloride anion	sicl-
302	SiCl⁺	silicon monochloride cation	sicl+
303	NF	nitrogen fluoride	nf
304	NF^-	nitrogen monofluorine anion	nf-
305	NF⁺	nitrogen monofluoirde cation	nf+
306	NCl^-	nitrogen monochloride anion	ncl-
307	NCl⁺	nitrogen monochloride cation	ncl+
308	PF	phosphorus monofluoride	pf
309	PF^-	phosphorus monofluoride anion	pf-
310	PF⁺	phosphorus monofluoride cation	pf+
311	PCl	phosphorus chloride	pcl
312	PCl^-	phosphorus monochloride anion	pcl-
313	PCl⁺	phosphorus monochloride cation	pcl+
314	SbF	Antimony monofluoride	sbf
315	SbCl	Antimony monochloride	sbcl
316	FO^-	flourine oxide anion	fo-
317	FO⁺	fluorine monoxide cation	fo+
318	ClO^-	chlorine monoxide anion	clo-
319	SF^-	sulfur monofluoride anion	sf-
320	SCl^-	sulfur monochloride anion	scl-
321	IO	Iodine monoxide	io
322	ClF^-	clorine monofluoride anion	clf-
323	BrF^-	bromine fluoride anion	brf-
324	BrF⁺	bromine fluoride cation	brf+
325	BrCl^-	bromine chloride anion	brcl-
326	BrCl⁺	bromine chloride cation	brcl+
327	IF	Iodine monofluoride	if
328	ICl	Iodine monochloride	icl
329	IBr	Iodine monobromide	ibr
330	I₂	Iodine diatomic	i2
331	I₂⁺	Iodine diatomic cation	i2+
332	DOCl	Hypochlorous acid-d	docl
333	HOI	Hypoiodous acid	hoi
334	FHF	Hydrogen difluoride	fhf
335	NH₂F	monofluoroamine	nh2f
336	H₂F₂	Hydrogen fluoride dimer	h2f2
337	CH₃I	methyl iodide	ch3i
338	SiH₃I	Silyl Iodide	sih3i
339	C₃⁺	carbon trimer cation	c3+
340	C₃H₃	Propargyl radical	propargyl
341	C₃H₃^-	Propargyl anion	c3h3-
342	C₃H₃⁺	cyclopropenyl cation	cpr+
343	C₃H₃⁺	Propargyl cation	c3h3+
344	Zn(CH₃)₂	dimethyl zinc	dmz
345	SiH₂(CH₃)₂	dimethylsilane	dms
346	KCN	Potassium cyanide	kcn
347	CuCN	Copper cyanide	cucn
348	N₃^-	azide anion	n3-
349	HCNN	diazomethyl radical	hcnn
350	CH₂N₂	diazirine	ch2n2
351	CH₂NN	diazomethane	ch2nn
352	CH₃NC	methyl isocyanide	ch3nc
353	NHCHNH₂	aminomethanimine	cn2h4
354	C₂H₅N	Aziridine	c2h5n
355	CH₂CHNH₂	aminoethene	aminoethene
356	CH₂NCH₃	N-methylmethanimine	nmm
357	NH₂BHNH₂	diaminoborane	nh2bhnh2
358	CH₃NHCH₃	Dimethylamine	ch3nhch3
359	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
360	CNO^-	fulminate	cno-
361	NCO^-	cyanate	nco-
362	SCN	thiocyanato radical	scn
363	SCN^-	thiocyanide anion	scn-
364	BO₂	Boron dioxide	bo2
365	BO₂^-	Boron dioxide anion	bo2-
366	BO₂⁺	Boron dioxide cation	bo2+
367	N₂O⁺	Nitrous oxide cation	n2o+
368	CO₂^-	Carbon dioxide anion	co2-
369	OCS⁺	Carbonyl sulfide cation	cos+
370	SiO₂	silicon dioxide	sio2
371	CS₂⁺	Carbon disulfide cation	cs2+
372	SCTe	Carbon sulfide Telluride	scte
373	NO₂^-	Nitrogen dioxide anion	no2-
374	PO₂	Phosphorus dioxide	po2
375	PO₂^-	Phosphorus dioxide anion	po2-
376	PO₂⁺	Phosphorus dioxide cation	po2+
377	O₃^-	Ozone anion	o3-
378	O₃⁺	Ozone cation	o3+
379	SO₂^-	Sulfur dioxide anion	so2-
380	SO₂⁺	Sulfur dioxide cation	so2+
381	TeO₂	Tellurium Dioxide	teo2
382	CS₂H⁺	Carbon disulfide, protonated	cs2h+
383	HNCO	Isocyanic acid	hnco
384	HOCN	cyanic acid	hocn
385	HCO₂^-	formate anion	hco2-
386	HNNO	nitrosoazane	hnno
387	HOCO⁺	Hydrocarboxyl cation	hoco+
388	HNO₂	Nitrous acid	hno2
389	HNO₂⁺	nitrous acid cation	hno2+
390	CH₂CO⁺	Ketene cation	ch2co+
391	HCCOH	ethynol	hccoh
392	CH₂O₂	Dioxirane	diox
393	CH₂CHO	Vinyloxy radical	ch2cho
394	CH₃CO	Acetyl radical	ch3co
395	CH₃CO^-	Acetyl anion	ch3co-
396	CH₃CO⁺	acetyl cation	ch3co+
397	CH₂OOH	CH2OOH radical	ch2ooh
398	CH₃OO	methylperoxy radical	ch3oo
399	CH₃OO^-	methylperoxy anion	ch3oo-
400	CH₃OO⁺	methylperoxy cation	ch3oo+
401	CH₂CHOH	ethenol	ch2choh
402	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
403	CH₃OOH	Methyl peroxide	ch3ooh
404	H₂OH₂CO	water formaldehyde dimer	h2oh2co
405	CH₃OHH₂O	methanol water dimer	ch3ohh2o
406	H₂OCH₃OH	water methanol dimer	h2och3oh
407	ZnF₂	Zinc difluoride	znf2
408	FCN	Cyanogen fluoride	fcn
409	ClCN	chlorocyanogen	clcn
410	ICN	Cyanogen iodide	icn
411	MgCl₂	Magnesium dichloride	mgcl2
412	ZnCl₂	Zinc dichloride	zncl2
413	CaF₂	Calcium difluoride	caf2
414	BrNO	Nitrosyl bromide	brno
415	INO	Nitrosyl iodide	ino
416	CF₂^-	Difluoromethylene anion	cf2-
417	CF₂⁺	Difluoromethylene cation	cf2+
418	CCl₂	dichloromethylene	ccl2
419	CCl₂^-	dichloromethylene anion	ccl2-
420	CCl₂⁺	dichloromethylene cation	ccl2+
421	SiCl₂	Dichlorosilylene	sicl2
422	FOO	Dioxygen monofluoride radical	foo
423	ClOO	chloroperoxy radical	cloo
424	ClOO⁺	chloroperoxy cation	cloo+
425	OClO⁺	Chlorine dioxide cation	oclo+
426	ClS₂	Sulfur chloride	cls2
427	NF₂	Difluoroamino radical	nf2
428	NF₂⁺	Difluoroamino cation	nf2+
429	F₂O	Difluorine monoxide	f2o
430	SF₂⁺	sulfur difluoride cation	sf2+
431	Cl₂O	Dichlorine monoxide	cl2o
432	BrOCl	Bromine hypochlorite	brocl
433	BrOBr	Bromine oxide	brobr
434	I₃^-	triiodide	i3-
435	HCCF⁺	fluoroacetylene cation	hccf+
436	HFCO	formyl fluoride	hfco
437	COHCl	Formyl chloride	cohcl
438	COHBr	Formyl bromide	cohbr
439	BHF₂	Difluoroborane	bhf2
440	BHCl₂	Borane, dichloro-	bhcl2
441	HOClO	Chlorous acid	hoclo
442	CH₂FCl	fluorochloromethane	ch2fcl
443	CH₂FI	fluoroiodomethane	ch2fi
444	CH₂ClI	chloroiodomethane	ch2cli
445	CH₂BrI	bromoiodomethane	ch2bri
446	CH₂I₂	Diiodomethane	ch2i2
447	CH₂CHF⁺	fluoroethene cation	ch2chf+
448	C₂H₃Cl	Ethene, chloro-	ch2chcl
449	C₂H₃Br	vinyl bromide	c2h3br
450	C₂H₃I	Vinyl iodide	c2h3i
451	C₂H₅F	fluoroethane	c2h5f
452	CH₃CH₂Cl	Ethyl chloride	c2h5cl
453	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
454	C₂H₅I	Ethyl iodide	c2h5i
455	XeF₂	Xenon difluoride	xef2
456	C₄⁺	Carbon tetramer cation	c4+
457	C₂H₃CCH	1-Buten-3-yne	c2h3cch
458	H₂CCCCH₂	Butatriene	h2cccch2
459	C₄H₆	Cyclobutene	c822355
460	C₄H₆	Methylenecyclopropane	c6142730
461	CH₂CCHCH₃	1,2-Butadiene	butad12
462	CH₃CCCH₃	2-Butyne	c503173
463	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
464	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
465	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
466	B(CH₃)₃	trimethylborane	bme3
467	Al(CH₃)₃	trimethyl aluminum	tma
468	C(CH₃)₃	Tert-butyl radical	tbutyl
469	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
470	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
471	CH₃CH(CH₃)CH₃	Isobutane	isobutane
472	SiH(CH₃)₃	trimethylsilane	trimsi
473	C₂N₂⁺	Cyanogen cation	c2n2+
474	P₄	Phosphorus tetramer	p4
475	HCCCN	Cyanoacetylene	hcccn
476	C₃H₃N	acrylonitrile	ch2chcn
477	C₃H₇N	Cyclopropylamine	cpram
478	C₃H₇N	Azetidine	azet
479	C₂H₈N₂	Ethylenediamine	ethdiam
480	CH₃NHNHCH₃	dimethyl hydrazine	dmh
481	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
482	N(CH₃)₃	Trimethylamine	trimeam
483	As(CH₃)₃	trimethyl arsine	tmas
484	Li₂O₂	dilithium dioxide	li2o2
485	Na₂O₂	disodium dioxide	na2o2
486	K₂O₂	dipotassium dioxide	k2o2
487	B₂O₂	Diboron dioxide	b2o2
488	CO₃	Carbon trioxide	co3
489	CO₃^--	carbonate	co3--
490	NO₃	Nitrogen trioxide	no3
491	SO₃^-	Sulfur trioxide anion	so3-
492	SO₃⁺	Sulfur trioxide cation	so3+
493	TeO₃	Tellurium trioxide	teo3
494	HCO₃^-	bicarbonate anion	hco3-
495	C₂H₂CO	cyclopropenone	c2h2co
496	HCCCHO	2-propynal	hcccho
497	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
498	H₂CS₃	thiocarbonic acid	h2cs3
499	CH₃COO^-	acetate anion	ch3coo-
500	CH₃ONO	Methyl nitrite	ch3ono
501	H₃BO₃	Boric acid	h3bo3
502	C₃H₄O	2-Propyn-1-ol	c107197
503	C₃H₄O	allenol	c9000071
504	C₃H₄O	Cyclopropanone	cpone
505	C₃H₄O	Methylketene	c6004440
506	NH₂CONH₂⁺	Urea cation	urea+
507	NH₂CSNH₂	Thiourea	thiourea
508	C₂H₄O₂	1,3-dioxetane	c2h4o2
509	CH₃COOH	Acetic acid	ch3cooh
510	CH₃OCHO	methyl formate	ch3ocho
511	CHOCH₂OH	hydroxy acetaldehyde	haa
512	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
513	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
514	HCOOHH₂O	Formic acid water dimer	hcoohh2o
515	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
516	CH₃CONH₂	Acetamide	acetamide
517	C₃H₆O	Propylene oxide	prox
518	C₃H₆S	Thietane	thietane
519	C₃H₆S	Thiirane, methyl-	methiirane
520	C₂H₆O₂	1,2-Ethanediol	ethdiol
521	CH₃OOCH₃	dimethylperoxide	dmp
522	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
523	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
524	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
525	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
526	C₃H₇SH	1-Propanethiol	prsh
527	CH₃CHSHCH₃	2-Propanethiol	isoprsh
528	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
529	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
530	Na₂F₂	Sodium Fluoride Dimer	na2f2
531	Na₂Cl₂	Disodium dichloride	na2cl2
532	C₂F₂	difluoroacetylene	c2f2
533	C₂Cl₂	dichloroacetylene	c2cl2
534	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
535	ClNO₂	Nitryl chloride	clno2
536	BrONO	Bromine nitrite	brono
537	N₂F₂	(Z)-Difluorodiazene	n2f2_z
538	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
539	COFCl	Carbonic chloride fluoride	cofcl
540	CCl₂O	Phosgene	cl2co
541	COBr₂	Carbonic dibromide	cobr2
542	BF₃^-	Borane, trifluoro- anion	bf3-
543	AlF₂Cl	Aluminum chloride difluoride	alclf2
544	AlFCl₂	Aluminum dichloride fluoride	alcl2f
545	AlCl₃	Aluminum trichloride	alcl3
546	AlBr₃	Aluminum Bromide	albr3
547	ClO₃	Chlorine trioxide	clo3
548	ClO₃^-	chlorate anion	clo3-
549	BrO₃^-	Bromate anion	bro3-
550	CF₃	Trifluoromethyl radical	cf3
551	CCl₃	Trichloromethyl radical	ccl3
552	CCl₃^-	Trichloromethyl anion	ccl3-
553	CCl₃⁺	Trichloromethyl cation	ccl3+
554	SiCl₃	trichlorosilyl radical	sicl3
555	SiCl₃⁺	trichlorosilyl cation	sicl3+
556	FSSF	Difluorodisulfane	fssf
557	S₂F₂	Thio-thionyl fluoride	s2f2
558	SOCl₂	thionyl chloride	socl2
559	SeOCl₂	selenium oxychloride	seocl2
560	NF₃^-	Nitrogen trifluoride anion	nf3-
561	NF₃⁺	Nitrogen trifluoride cation	nf3+
562	PF₃	Phosphorus trifluoride	pf3
563	AsF₃	Arsenic trifluoride	asf3
564	PCl₃	Phosphorus trichloride	pcl3
565	SbF₃	Antimony Trifluoride	sbf3
566	SbCl₃	Antimony Trichloride	sbcl3
567	AsBr₃	Arsenic tribromide	asbr3
568	NI₃	Nitrogen triiodide	ni3
569	PI₃	Phosphorus triiodide	pi3
570	ClSSCl	Disulfur dichloride	s2cl2
571	BrF₃	Bromine trifluoride	brf3
572	IF₃	iodone trifluoride	if3
573	CHF₂Cl	difluorochloromethane	chf2cl
574	CHFCl₂	fluorodichloromethane	chfcl2
575	SiHCl₃	Trichlorosilane	sihcl3
576	CHF₂I	difluoroiodomethane	chf2i
577	CHFClI	fluorochloroiodomethane	chfcli
578	CHCl₂I	dichloroiodomethane	chcl2i
579	CHClBr₂	Methane, dibromochloro-	chclbr2
580	CHBr₃	bromoform	chbr3
581	CHI₃	Iodoform	chi3
582	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
583	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
584	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
585	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
586	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
587	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
588	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
589	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
590	CH₃COF	Acetyl fluoride	ch3cof
591	CH₃COCl	Acetyl Chloride	ch3cocl
592	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
593	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
594	CH₂CFCH₃	2-fluoropropene	2fpro
595	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
596	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
597	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
598	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
599	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
600	C₅H₅^-	cylopentadienyl anion	c5h5-
601	C₅H₆	1,3-Cyclopentadiene	c542927
602	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
603	C₅H₆	3-Penten-1-yne, (E)-	c2004695
604	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
605	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
606	C₅H₆	Cyclopropylacetylene	c6746947
607	C₅H₇	1,3-pentadienyl radical	pdyl
608	C₅H₇	cyclopentenyl radical	cpyl
609	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
610	C₅H₈	1,2-Pentadiene	c591957
611	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
612	C₅H₈	1,3-Pentadiene, (E)-	c2004708
613	C₅H₈	1,4-Pentadiene	c591935
614	C₅H₈	2,3-Pentadiene	c591968
615	C₅H₈	Cyclobutane, methylene-	c1120565
616	C₅H₈	Cyclopentene	c142290
617	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
618	C₅H₁₀	1-Butene, 2-methyl-	c563462
619	C₅H₁₀	2-Butene, 2-methyl-	c513359
620	C₅H₁₀	2-Pentene, (E)-	c646048
621	C₅H₁₀	2-Pentene, (Z)-	c627203
622	C₅H₁₀	Cyclopentane	c287923
623	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
624	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
625	C₅H₁₂	Butane, 2-methyl-	buta2
626	C₅H₁₂	Pentane	pentane
627	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
628	Si(CH₃)₄	tetramethylsilane	tms
629	N₂O₃	Dinitrogen trioxide	n2o3
630	C₃H₂N₂	Malononitrile	c3h2n2
631	C₂H₃N₃	1H-1,2,4-Triazole	c288880
632	C₃H₄N₂	1H-Pyrazole	1hpyraz
633	C₄H₅N	(E)-2-Butenenitrile	c627269
634	C₄H₅N	(Z)-2-Butenenitrile	c1190767
635	C₄H₅N	2H-pyrrole	pyrrole2
636	C₄H₅N	3H-pyrrole	pyrrole3
637	C₄H₅N	Cyclopropanecarbonitrile	c5500210
638	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
639	C₃H₆N₂	3-Aminopropionitrile	c151188
640	C₅H₈	Bicyclo[2.1.0]pentane	c185944
641	C₅H₈	Spiropentane	c157404
642	C₄H₉N	Cyclobutylamine	cbam
643	C₄H₉N	Pyrrolidine	pyrrolidine
644	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
645	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
646	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
647	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
648	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
649	C₃O₂⁺	Carbon suboxide cation	c3o2+
650	CaCO₃	Calcium Carbonate	caco3
651	PO₄^---	phosphate	po4---
652	SO₄^--	sulfate	so4--
653	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
654	H₂SO₄	Sulfuric acid	h2so4
655	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
656	CH₃NO₃	Methyl nitrate	ch3no3
657	C₄H₄O⁺	Furan cation	furan+
658	C₄H₄S	Thiophene	furans
659	C₃H₄O₂	β–Propiolactone	beta
660	C₃H₄O₂	2-Propenoic acid	propenoic2
661	C₃H₄O₂	propanedial	propanedial
662	C₃H₄O₂	propenalol	propenalol
663	C₂H₄O₃	trioxolane124	triox
664	HOCH₂COOH	Hydroxyacetic acid	hac
665	CH₂CHCONH₂	Acrylamide	c79061
666	CH₅N₃S	Hydrazinecarbothioamide	c79196
667	H₂NCH₂COOH	Glycine	glycine
668	C₄H₆O	cis-2-butenal	butenal2c
669	C₄H₆O	Cyclobutanone	cbutone
670	C₄H₆O	Furan, 2,3-dihydro-	furan23h
671	C₄H₆O	Furan, 2,5-dihydro-	furan25h
672	CHOCHCHCH₃	2-Butenal	butenal2
673	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
674	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
675	C₂H₆N₂O	Urea, methyl-	c598505
676	C₃H₆O₂	1,3-Dioxolane	dioxolane
677	CH₃COOCH₃	methyl acetate	aame
678	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
679	C₃H₇NO	dimethylformamide	dmf
680	C₃H₇NO	Propanamide	propanam
681	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
682	C₄H₈O	Cyclobutanol	c2919235
683	C₄H₈O	Furan, tetrahydro-	thf
684	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
685	CH₃COCH₂CH₃	2-Butanone	buta2one
686	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
687	CHOCH₂CH₂CH₃	Butanal	butanal
688	C₃H₈O₂	1,3-Propanediol	c504632
689	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
690	C₃H₈O₂	Methane, dimethoxy-	c109875
691	C₃H₈O₂	Propylene glycol	c57556
692	C₃H₈S₂	1,3-Propanedithiol	c109808
693	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
694	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
695	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
696	C₄H₁₀O	Propane, 2-methoxy-	c598538
697	C₄H₁₀O⁺	1-Butanol cation	butanol1+
698	C₂H₅SC₂H₅	Diethyl sulfide	etset
699	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
700	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
701	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
702	FNO₃	Fluorine nitrate	fno3
703	TiCl₄	Titanium tetrachloride	ticl4
704	ClO₄^-	perchlorate anion	clo4-
705	BF₄^-	tetrafluoroboron anion	bf4-
706	ClFO₃	Perchloryl fluoride	clfo3
707	SO₂Cl₂	Sulfuryl chloride	so2cl2
708	F₃NO	Nitrogen trifluoride oxide	f3no
709	F₃PO	Phosphoryl fluoride	pf3o
710	Cl₃PO	Phosphoryl chloride	pcl3o
711	CF₄	Carbon tetrafluoride	cf4
712	SiF₄	Silicon tetrafluoride	sif4
713	CFCl₃	Trichloromonofluoromethane	cfcl3
714	CCl₄⁺	Carbon tetrachloride cation	ccl4+
715	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
716	SiCl₄	Silane, tetrachloro-	sicl4
717	CF₃I	trifluoroiodomethane	cf3i
718	CCl₃I	trichloroiodomethane	ccl3i
719	CFClBrI	fluorochlorobromoiodomethane	cfclbri
720	CF₂I₂	difluorodiiodomethane	cf2i2
721	CCl₂I₂	dichlorodiiodomethane	ccl2i2
722	CBr₃I	tribromoiododmethane	cbr3i
723	CI₄	tetraiodomethane	ci4
724	SiI₄	silicon tetraiodide	sii4
725	C₂HF₃	Trifluoroethylene	c2hf3
726	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
727	CHClCCl₂	Trichloroethylene	chclccl2
728	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
729	HSO₃F	Fluorosulfonic acid	hso3f
730	CHClCCHCl	1,3-dichloroallene	chclcchcl
731	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
732	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
733	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
734	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
735	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
736	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
737	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
738	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
739	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
740	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
741	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
742	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
743	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
744	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
745	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
746	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
747	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
748	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
749	C₄H₉F	1-fluorobutane	butaf1
750	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
751	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
752	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
753	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
754	XeF₄	Xenon tetrafluoride	xef4
755	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
756	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
757	C₆H₄	Benzyne	benzyne
758	C₆H₅	phenyl	phenyl
759	C₆H₆	2,4-Hexadiyne	hexadiyne
760	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
761	C₆H₆⁺	Benzene cation	c6h6+
762	C₆H₈	(E)-hexa-1,3,5-triene	c821078
763	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
764	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
765	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
766	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
767	C₆H₈	3-Methylenecyclopentene	c930267
768	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
769	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
770	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
771	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
772	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
773	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
774	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
775	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
776	C₆H₁₀	1-Hexyne	hexyne1
777	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
778	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
779	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
780	C₆H₁₀	2-Hexyne	c764352
781	C₆H₁₀	cyclohexene	cyclohexene
782	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
783	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
784	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
785	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
786	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
787	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
788	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
789	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
790	C₆H₁₂	3-methylenepentane	c760214
791	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
792	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
793	C₆H₁₂	Cyclohexane	cyclohexane
794	C₆H₁₂	Cyclopentane, methyl-	c96377
795	C₆H₁₂	Ethylcyclobutane	c4806615
796	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
797	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
798	C₆H₁₄	Hexane	hexane
799	C₆H₁₄	Pentane, 2-methyl-	penta2
800	C₆H₁₄	Pentane, 3-methyl-	penta3
801	C₄N₂	2-Butynedinitrile	c4n2
802	C₂H₂N₄	sym-tetrazine	ttz
803	C₃H₃N₃	1,3,5-Triazine	triazine135
804	CH₃N₅	5-Aminotetrazole	c4418615
805	C₄H₄N₂	1,3-Diazine	diazine13
806	C₄H₄N₂	Pyrazine	pyrazine
807	C₄H₄N₂	Pyridazine	pyridazine
808	C₄H₄N₂	Succinonitrile	c110612
809	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
810	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
811	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
812	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
813	C₅H₅N	E-2,4-pentadienenitrile	bdcn
814	C₅H₅N	Pyridine	pyridine
815	B₃N₃H₆	borazine	borazine
816	C₆H₆	Fulvene	fulvene
817	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
818	C₅H₇N	(E)-2-Pentenenitrile	c26294984
819	C₅H₇N	(E)-3-Pentenenitrile	c16529661
820	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
821	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
822	C₅H₇N	Cyclobutanecarbonitrile	c4426113
823	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
824	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
825	C₅H₉N	Pentanenitrile	c110598
826	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
827	C₅H₁₁N	Cyclopentanamine	cypentam
828	C₅H₁₁N	Piperidine	piper
829	C₄H₁₂N₂	1,2-Butanediamine	c4426486
830	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
831	Li₂CO₃	Lithium Carbonate	li2co3
832	C₂O₄^--	oxalate anion	c2o4
833	N₂O₄	Dinitrogen tetroxide	n2o4
834	C₂H₃NO₃	Oxamic acid	oxamic
835	C₄H₄O₂	2(5H)-Furanone	furanone
836	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
837	C₂H₄N₂O₂	Oxalamide	oxalamide
838	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
839	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
840	C₄H₅NO	3-Methylisoxazole	isox3m
841	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
842	C₄H₅NS	4-Methylthiazole	c693958
843	C₅H₆S	Thiophene, 2-methyl-	c554143
844	C₅H₆S	Thiophene, 3-methyl-	c616444
845	C₄H₆O₂	2,3-Butanedione	c431038
846	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
847	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
848	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
849	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
850	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
851	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
852	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
853	C₄H₆OS	Vinyl sulfoxide	c1115157
854	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
855	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
856	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
857	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
858	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
859	C₄H₇NO	2-Pyrrolidinone	c616455
860	C₄H₇NO	Methacrylamide	c79390
861	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
862	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
863	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
864	CH₃CH(NH₂)COOH	Alanine	alanine
865	CH₃NHCH₂COOH	Sarcosine	sarcosine
866	NH₂CH₂CH₂COOH	β–alanine	betaalanine
867	NH₂COOC₂H₅	Urethane	urethane
868	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
869	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
870	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
871	NH₂CONHC₂H₅	Urea, ethyl-	c625525
872	C₄H₈O₂	1,3-Dioxane	dioxan13
873	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
874	C₄H₈O₂	1,4-Dioxane	dioxan14
875	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
876	C₄H₈OS	s-Ethyl thioacetate	c625605
877	C₃H₈O₃	1,2,3-Propanetriol	glycerin
878	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
879	C₄H₉NO	Butanamide	c541355
880	C₄H₉NO	Propanamide, 2-methyl-	c563837
881	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
882	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
883	C₅H₁₀O	2-Pentanone	mpk
884	C₅H₁₀O	Cyclopentanol	c96413
885	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
886	C₅H₁₀O	Pentanal	pal
887	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
888	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
889	C₅H₁₀S	Cyclopentanethiol	c1679078
890	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
891	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
892	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
893	C₄H₁₀O₂	1,3-Butanediol	budiol13
894	C₄H₁₀O₂	1,4-Butanediol	budiol14
895	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
896	C₄H₁₀OS	Diethyl sulfoxide	c70291
897	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
898	C₄H₁₁NO	Diethylhydroxylamine	c3710847
899	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
900	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
901	C₅H₁₂O	1-Pentanol	pentanol1
902	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
903	C₅H₁₂O	2-Pentanol	peol2
904	C₅H₁₂O	3-Pentanol	pentan3ol
905	C₅H₁₂O	Butane, 1-methoxy-	meobu
906	C₅H₁₂O	Propane, 1-ethoxy-	proet
907	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
908	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
909	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
910	C₅H₁₂S	1-Pentanethiol	c110667
911	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
912	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
913	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
914	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
915	C₅H₁₂S	Ethyl propyl sulfide	c4110503
916	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
917	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
918	CF₃CN	Acetonitrile, trifluoro-	cf3cn
919	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
920	B₂F₄	Diboron tetrafluoride	b2f4
921	C₂F₄	Tetrafluoroethylene	c2f4
922	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
923	C₂FCl₃	fluorotrichloroethene	c2fcl3
924	C₂Cl₄	Tetrachloroethylene	c2cl4
925	AsF₅	Arsenic pentafluoride	asf5
926	PCl₅	Phosphorus pentachloride	pcl5
927	SbCl₅	Antimony pentachloride	sbcl5
928	BrF₅	bromine pentafluoride	brf5
929	ClF₅	chlorinepentafluoride	clf5
930	IF₅	pentafluoroiodine	if5
931	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
932	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
933	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
934	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
935	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
936	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
937	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
938	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
939	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
940	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
941	C₆H₅CH₂	benzyl radical	benzyl
942	C₆H₅CH₃	toluene	toluene
943	C₇H₈	cycloheptatriene	cht
944	C₇H₈	Norbornadiene	norbor
945	C₇H₈	Quadricyclane	qucy
946	C₇H₁₂	Norbornane	nor
947	C₇H₁₆	2-methylhexane	2mhex
948	C₇H₁₆	3-methylhexane	hex3m
949	C₇H₁₆	heptane	heptane
950	C₆H₇N	2-Methylpyridine	mp
951	C₆H₅NH₂	aniline	aniline
952	C₆H₁₃N	2-Methylpiperidine	pip2m
953	C₆H₁₃N	cyclohexanamine	cham
954	N₂O₅	Dinitrogen pentoxide	n2o5
955	C₄H₂O₃	Maleic Anhydride	malan
956	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
957	C₆H₅O	phenoxy radical	phenoxy
958	C₅H₅NO	2(1H)-Pyridinone	c72762006
959	C₅H₅NO	2(3H)-Pyridinone	c9000048
960	C₅H₅NO	2(5H)-Pyridinone	c9000037
961	C₅H₅NO	2-Pyridinol	c109104
962	C₅H₅NO	3(2H)-Pyridinone	c9000004
963	C₅H₅NO	3(4H)-Pyridinone	c9000026
964	C₅H₅NO	3(6H)-Pyridinone	c9000015
965	C₅H₅NO	3-Pyridinol	c109002
966	C₅H₅NO	4(1H)-Pryidinone	c9000060
967	C₅H₅NO	4(3H)-Pryidinone	c9000059
968	C₅H₅NO	4-Pyridinol	c626642
969	C₆H₅OH	phenol	phenol
970	C₆H₆O	2,4-Cyclohexadienone	c24599573
971	C₆H₅SH	Benzenethiol	phsh
972	C₄H₈O₂S	Sulfolane	sulfolane
973	CH(C₂H₃)₃	trivinyl methane	tvm
974	C₆H₁₀O	cyclohexanone	chexo
975	C₆H₁₂O	hexanal	c6h12o
976	CF₃COCl	trifluoroacetyl chloride	cf3cocl
977	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
978	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
979	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
980	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
981	C₆H₅F	Fluorobenzene	bzf
982	C₆H₅Cl	chlorobenzene	bzcl
983	C₆H₅Br	bromobenzene	bzbr
984	C₆H₅CCH	phenylacetylene	phac
985	C₆H₅CHCH₂	Styrene	styrene
986	C₈H₈	cyclooctatetraene	cot
987	C₆H₅CH₂CH₃	Ethylbenzene	etbz
988	CH₃C₆H₄CH₃	meta-xylene	mxylene
989	CH₃C₆H₄CH₃	paraxylene	pxylene
990	C₈H₁₈	Octane	c8h18
991	C₆H₅CN	phenyl cyanide	phcn
992	C₄O₄^--	squarate dianion	c4o4--
993	S₈	Octasulfur	s8
994	C₆H₄O₂	parabenzoquinone	pbq
995	C₄H₄N₂O₂	Uracil	uracil
996	C₆H₅OCH₃	Anisole	anisole
997	C₆H₁₂O₂	Methyl pivalate	c598981
998	C₆H₁₂O₂	Hexanoic acid	hexa
999	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1000	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1001	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1002	C₂F₆	hexafluoroethane	c2f6
1003	IF₇	Iodine heptafluoride	if7
1004	C₆H₄F₂	metadifluorobenzene	mdfb
1005	C₆H₄F₂	orthodifluorobenzene	odfb
1006	C₈H₇N	Indole	indole
1007	C₆H₅NO₂	Nitrobenzene	c6h5no2
1008	C₆H₅COOH	benzoic acid	benzo
1009	C₁₀H₁₆	adamantane	adamantane
1010	C₆N₄^-	tetracyanoethylene anion	tcne-
1011	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1012	C₃F₈	perfluoropropane	c3f8
1013	Fe(CO)₅	Iron pentacarbonyl	ipc
1014	Fe(C₅H₅)₂	ferrocene	fecp2
1015	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1016	C₁₂H₈	Acenaphthylene	acenaph
1017	C₁₂H₁₀	biphenyl	biphenyl
1018	C₆F₆	hexafluorobenzene	c6f6
1019	C₁₄H₁₀	Anthracene	anth
1020	C₁₄H₁₀	Phenanthrene	phenanthrene
1021	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