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

List of which calculations are completed at QCISD /TZVP

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	Na	Sodium atom	²S	K_h
14	K	Potassium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	NaH	sodium hydride	¹Σ	C_∞v
18	NaH⁺	sodium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	CaH	Calcium monohydride	²Σ	C_∞v
28	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH⁺	Zinc, protonated
31	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
32	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
34	BeH₂⁺	Beryllium dihydride cation
35	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
36	B	Boron atom	²P	K_h
37	B	Boron atom	⁴P	K_h
38	B⁺	Boron atom cation	¹S	K_h
39	Al	Aluminum atom	²P	K_h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Sc	Scandium atom	²D	K_h
43	Sc⁺	Scandium cation	³D	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	ScH	Scandium monohydride	¹Σ	C_∞v
51	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
52	GaH	Gallium monohydride	¹Σ	C_∞v
53	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
54	BH₂^-	boron dihydride anion	³B₁	C_2v
55	BH₂^-	boron dihydride anion	¹A₁	C_2v
56	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
57	BH₃	boron trihydride	¹A₁^'	D_3h
58	BH₃⁺	boron trihydride cation	²B₂	C_2v
59	BH₃⁺	boron trihydride cation		C_2v
60	AlH₃	aluminum trihydride	¹A₁^'	D_3h
61	AlH₃^-	aluminum trihydride anion		C_3v
62	ScH₃	Scandium trihydride	¹A₁^'	D_3h
63	ScH₃	Scandium trihydride	¹A₁	C_3v
64	GaH₃	Gallium trihydride	¹A₁^'	D_3h
65	BH₄	borohydride	²B₂	C_2v
66	BH₄^-	borohydride anion	¹A₁	T_d
67	C	Carbon atom	³P₀	K_h
68	C	Carbon atom	³P₁	K_h
69	C^-	Carbon atom anion	²D	K_h
70	C⁺	Carbon atom cation	²P	K_h
71	Si	Silicon atom	³P	K_h
72	Si	Silicon atom	¹S	K_h
73	Si^-	Silicon atom anion	⁴S	K_h
74	Si⁺	Silicon atom cation	²P	K_h
75	Ge	Germanium atom	³P	K_h
76	Ge^-	Germanium anion	⁴S	K_h
77	Ge⁺	Germanium cation	²P	K_h
78	CH	Methylidyne	²Π_1/2	C_∞v
79	SiH	Silylidyne	²Π	C_∞v
80	SiH^-	silicon monohydride anion	³Σ	C_∞v
81	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
82	GeH	germylidene	²Π	C_∞v
83	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
84	CH₂	Methylene	³B₁	C_2v
85	CH₂	Methylene	³Σ_G	D_∞h
86	CH₂	Methylene	¹A₁	C_2v
87	CH₂^-	methylene anion	²B₁	C_2v
88	CH₂⁺	methylene cation	²A₁	C_2v
89	CH₂⁺	methylene cation	²Π	D_∞h
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	LiK	Lithium Potassium	¹Σ	C_∞v
209	Na₂	Sodium diatomic	¹Σ_g	D_∞h
210	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
211	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
212	NaK	Sodium Potassium	¹Σ	C_∞v
213	NaK⁺	Sodium Potassium diatomic cation		1
214	K₂	Potassium diatomic	¹Σ_g	D_∞h
215	LiBe	Lithium Beryllium	²Σ	C_∞v
216	LiMg	Lithium magnesium	²Σ	C_∞v
217	NaBe	Sodium Beryllium	²Σ	C_∞v
218	NaMg	Sodium Magnesium	²Σ	C_∞v
219	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
220	Be₂	Beryllium diatomic	³Π_g	D_∞h
221	BeMg	Beryllium Magnesium	¹Σ	C_∞v
222	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
223	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
224	LiB	Lithium boride	³Π	C_∞v
225	LiAl	Lithium Aluminum
226	NaAl	Sodium aluminum	¹Σ	C_∞v
227	BeB	Beryllium monoboride	²Π	C_∞v
228	B₂	Boron diatomic	³Σ_g	D_∞h
229	B₂	Boron diatomic	¹Σ_g	D_∞h
230	B₂	Boron diatomic	⁵Σ_u	D_∞h
231	B₂⁺	Boron diatomic cation	²Π	D_∞h
232	BAl	Boron Aluminum	³Σ	C_∞v
233	BGa	Boron Gallium	³Σ	C_∞v
234	AlGa	Aluminum Gallium	³Σ	C_∞v
235	AlGa	Aluminum Gallium	¹Σ	C_∞v
236	Ga₂	Gallium diatomic	³P_iu
237	HBBH	Diborane(2)	³Σ_G	D_∞h
238	LiBH₄	Lithium borohydride	¹A₁	C_3v
239	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
240	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
241	B₂H₆	Diborane	¹A_g	D_2h
242	B₂H₆⁺	Diborane cation
243	Al₂H₆	dialane	¹A_G	D_2h
244	Ga₂H₆	digallane	¹A_G	D_2h
245	LiC	Lithium Carbide	⁴Σ	C_∞v
246	BeC	Beryllium Carbide	³Σ^-	C_∞v
247	BeC	Beryllium Carbide
248	CaC	Calcium monocarbide
249	BC	boron monocarbide	⁴Σ^-	C_∞v
250	AlC	Aluminum carbide	⁴Σ	C_∞v
251	BSi	Boron silicide	⁴Σ	C_∞v
252	BSi	Boron silicide	²Σ	C_∞v
253	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
254	C₂	Carbon diatomic	³Σ_g^-
255	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
256	SiC	silicon monocarbide	³Σ	C_∞v
257	SiC	silicon monocarbide	¹Σ	C_∞v
258	GeC	Germanium monocarbide	¹Σ	C_∞v
259	GeC	Germanium monocarbide
260	SiGe	Silicon Germanium
261	Ge₂	Germanium diatomic	³Σ_g	D_∞h
262	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
263	C₂H	Ethynyl radical	²Σ	C_∞v
264	C₂H^-	Ethynyl anion	¹Σ	C_∞v
265	C₂H₂	Acetylene	¹Σ_g	D_∞h
266	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
267	C₂H₂⁺	acetylene cation
268	CCH₂	vinylidene	³B₂	C_2v
269	H₂CC^-	vinylidene anion
270	HCCH^-	acetylene anion
271	HCCH^-	acetylene anion
272	Si₂H₂	disilyne
273	Si₂H₂	disilyne
274	Si₂H₂	disilyne
275	Si₂H₂	disilyne
276	CH₃Li	methyl lithium	¹A₁	C_3v
277	CH₂BH	methyleneborane	¹A₁	C_2v
278	C₂H₃	vinyl	²A^'	C_s
279	C₂H₃^-	vinyl anion	¹A^'	C_s
280	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
281	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
282	C₂H₄	Ethylene	¹A_g	D_2h
283	C₂H₄^-	Ethylene anion	²A_g	C_2h
284	C₂H₄⁺	Ethylene cation	²B₃	D₂
285	Si₂H₄	Disilene
286	Si₂H₄	Disilene
287	Si₂H₄	Disilene
288	CH₃BH₂	methylborane	¹A^'	C_s
289	C₂H₅	Ethyl radical	²A^'	C_s
290	C₂H₅^-	Ethyl anion	¹A^'	C_s
291	C₂H₆	Ethane	¹A_1g	D_3d
292	C₂H₆	Ethane	¹A₁^'	D_3h
293	C₂H₆⁺	ethane cation	²B_g	C_2h
294	C₂H₆⁺	ethane cation	²A_g	C_i
295	Si₂H₆	disilane	¹E_u	D_3d
296	C₂H₇⁺	Ethane, protonated	¹A	C₂
297	LiN	Lithium Nitride	³Σ	C_∞v
298	LiP	Lithium monophosphide
299	LiP	Lithium monophosphide
300	BeN	Beryllium mononitride	⁴Σ	C_∞v
301	BeN	Beryllium mononitride	²Π	C_∞v
302	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
303	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
304	MgN	Magnesium Nitride
305	MgN	Magnesium Nitride
306	BP	Boron monophosphide	³Π	C_∞v
307	BP	Boron monophosphide	¹Σ	C_∞v
308	AlP	Aluminum monophosphide	³Σ	C_∞v
309	AlP	Aluminum monophosphide	³Π	C_∞v
310	AlP	Aluminum monophosphide	¹Σ	C_∞v
311	GaN	Gallium mononitride	³Π	C_∞v
312	GaN	Gallium mononitride	¹Σ	C_∞v
313	GaP	Gallium monophosphide	³Σ	C_∞v
314	GaP	Gallium monophosphide	¹Σ	C_∞v
315	GaAs	Gallium arsenide	³Π
316	GaAs	Gallium arsenide	¹Σ
317	BN	boron nitride	³Π	C_∞v
318	BN	boron nitride	¹Σ	C_∞v
319	CN	Cyano radical	²Σ	C_∞v
320	CN^-	cyanide anion	¹Σ	C_∞v
321	SiP	Silicon monophosphide	²Π	C_∞v
322	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
323	N₂	Nitrogen diatomic
324	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
325	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
326	PN	Phosphorus mononitride	¹Σ	C_∞v
327	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
328	AsN	Arsenic mononitride	¹Σ	C_∞v
329	AsP	Arsenic monophosphide	¹Σ	C_∞v
330	HCN	Hydrogen cyanide	¹Σ	C_∞v
331	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
332	HNC⁺	hydrogen isocyanide cation
333	HCP⁺	Phosphaethyne cation
334	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
335	LiNH₂	lithium amide
336	HBNH	Boranimine	¹Σ	C_∞v
337	CNH₂	Aminomethylidyne radical	²B₂	C_2v
338	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
339	HCNH	methyleneazane	²A^'	CS cis
340	HCNH	methyleneazane	²A^'	CS trans
341	H₂NN	Isodiazene
342	N₂H₂	(E)-diazene	¹A_g	C_2h
343	N₂H₂	(Z)-Diazene	¹A₁	C_2v
344	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
345	CH₂NH	Methanimine	¹A^'	C_s
346	CH₂NH⁺	Methanimine cation
347	CHNH₂	aminomethylene
348	CHNH₂⁺	Aminocarbene cation
349	CH₂PH	Phosphaethene	¹A^'	C_s
350	BH₂NH₂	Boranamine
351	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
352	N₂H₄	Hydrazine	¹A	C₂
353	N₂H₄⁺	hydrazine cation	²A_G	C_2h
354	CH₃NH₂	methyl amine	¹A^'	C_s
355	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
356	SiH₃NH₂	Silane, amino
357	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
358	BH₃PH₃	borane phosphine
359	BH₃NH₃	borane ammonia	¹A₁	C_3v
360	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
361	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
362	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
363	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
364	N₂H₇⁺	ammonia ammonium dimer
365	LiO	lithium oxide	²Σ	C_∞v
366	LiS	Lithium monosulfide	²Π	C_∞v
367	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
368	NaO	sodium monoxide	²Σ	C_∞v
369	KO	Potassium monoxide	²Σ	C_∞v
370	KO⁺	Potassium monoxide cation	³Σ	C_∞v
371	NaS	Sodium sulfide	²Π	C_∞v
372	LiSe	Lithium monoselenide
373	BeO	beryllium oxide	¹Σ	C_∞v
374	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
375	CaO	Calcium monoxide	¹Σ	C_∞v
376	CaS	Calcium sulfide	¹Σ	C_∞v
377	BO	boron monoxide	²Σ	C_∞v
378	ScO	Scandium monoxide	²Σ	C_∞v
379	GaO	Gallium monoxide	²Σ	C_∞v
380	GaS	Gallium monosulfide
381	CO	Carbon monoxide	¹Σ	C_∞v
382	CO	Carbon monoxide	³Π	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	LiF⁺	lithium fluoride cation	²Π	C_∞v
495	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
496	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
497	TiCl	Titanium Monochloride	⁴Σ	C_∞v
498	ZnF	Zinc monofluoride	²Σ	C_∞v
499	CaBr	Calcium monobromide
500	BF	Boron monofluoride	¹Σ	C_∞v
501	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
502	AlCl	Aluminum monochloride	¹Σ	C_∞v
503	ScF	Scandium monofluoride	¹Σ	C_∞v
504	BBr	Boron monobromide	¹Σ	C_∞v
505	GaF	Gallium monofluoride	¹Σ	C_∞v
506	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
507	AlBr	Aluminum monobromide
508	GaCl	Gallium monochloride	¹Σ_G	C_∞v
509	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
510	GaBr	Gallium monobromide
511	CF	Fluoromethylidyne	²Π	C_∞v
512	SiF	silicon monofluoride	²Π	C_∞v
513	SiF^-	silicon monofluoride anion	³Σ	C_∞v
514	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
515	SiCl	Clorosilylidyne	²Π	C_∞v
516	CBr	Carbon monobromide	²Π	C_∞v
517	GeF	Germanium monofluoride	²Π	C_∞v
518	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
519	GeCl	Germanium monochloride	²Π	C_∞v
520	GeCl⁺	Germanium monochloride cation
521	SiBr	Silicon monobromide	²Π	C_∞v
522	SiBr⁺	Silicon monobromide cation
523	NCl	nitrogen monochloride	³Σ	C_∞v
524	AsF	Arsenic monofluoride	³Σ	C_∞v
525	AsF	Arsenic monofluoride	¹Δ	C_∞v
526	NBr	nitrogen monobromide	³Σ^-	C_∞v
527	AsCl	Arsenic monochloride	³Σ	C_∞v
528	PBr	Phosphorus monobromide
529	FO	Oxygen monofluoride	²Π	C_∞v
530	ClO	Monochlorine monoxide	²Π	C_∞v
531	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
532	SF	Monosulfur monofluoride	²Π	C_∞v
533	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
534	SCl	sulfur monochloride	²Π	C_∞v
535	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
536	BrO	Bromine monoxide	²Π	C_∞v
537	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
538	BrO⁺	Bromine monoxide cation
539	SeF	Selenium monofluoride	²Π	C_∞v
540	SBr	Sulfur monobromide radical
541	SBr⁺	Sulfur monobromide cation
542	SeCl	Selenium monochloride	²Π	C_∞v
543	SeBr	Selenium monobromide
544	BrCl	Bromine monochloride	¹Σ	C_∞v
545	F₂	Fluorine diatomic	¹Σ_g	D_∞h
546	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
547	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
548	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
549	ClF⁺	clorine monofluoride cation	²Π	C_∞v
550	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
551	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
552	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
553	BrF	Bromine monofluoride	¹Σ	C_∞v
554	Br₂	Bromine diatomic	¹Σ_g	D_∞h
555	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
556	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
557	HCF	Fluoromethylene	¹A^'	C_s
558	HCF	Fluoromethylene	³A^"	C_s
559	HCCl	Chloromethylene	¹A^'	C_s
560	HCCl	Chloromethylene	³A^"	C_s
561	HSiF	fluorosilylene
562	HSiCl	Chlorosilylene
563	HSiBr	monobromosilylene
564	CHBr	bromomethylene	¹A^'	C_s
565	CHBr	bromomethylene	³A^"	C_s
566	HOF	Hypofluorous acid	¹A^'	C_s
567	HOCl	hypochlorous acid	¹A^'	C_s
568	HOCl⁺	hypochlorous acid cation
569	HOBr	Hypobromous acid	¹A^'	C_s
570	HOBr⁺	Hypobromous acid cation	²A^"	C_s
571	F₂H⁺	Fluorine, protonated	¹A^'	C_s
572	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
573	ClFH⁺	Chlorine fluoride, F-protonated
574	FClH⁺	Chlorine fluoride, Cl-protonated
575	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
576	CH₂Br	bromomethyl radical	²A^'	C_s
577	CH₂Br	bromomethyl radical
578	CH₂F	fluoromethyl radical	²A	C_s
579	CH₂F⁺	fluoromethyl cation
580	CH₂Cl⁺	chloromethyl cation
581	CH₂Cl	chloromethyl radical	²A^'	C_s
582	CH₂Cl	chloromethyl radical	²B₁	C_2v
583	NH₂Cl	chloramine	¹A^'	C_s
584	CH₃F⁺	methyl fluoride cation
585	CD₃F	methylfluoride-d3	¹A₁	C_3v
586	CH₃F	Methyl fluoride	¹A₁	C_3v
587	CD₃Cl	methyl chloride d3	¹A₁	C_3v
588	CH₃Cl	Methyl chloride	¹A₁	C_3v
589	CH₃Cl⁺	Methyl chloride cation
590	SiH₃F	monofluorosilane	¹A₁	C_3v
591	SiH₃Cl	chlorosilane	¹A₁	C₁
592	CH₃Br	methyl bromide	¹A₁	C_3v
593	GeH₃F	monofluorogermane
594	GeH₃Cl	monochlorogermane
595	SiH₃Br	bromosilane	¹A₁	C_3v
596	NH₃Cl⁺	protonated monochloroammonia
597	CH₃ClH⁺	methyl chloride, protonated
598	NH₄Cl	Ammonium chloride
599	LiNe⁺	Lithium Neon cation
600	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
601	Ar₂	Argon diatomic	¹S_g	D_∞h
602	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
603	Li₃	Lithium trimer	²B₂	C_2v
604	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
605	C₃	carbon trimer	¹Σ_g	D_∞h
606	C₃	carbon trimer	¹A₁	C_2v
607	SiC₂	Silicon dicarbide
608	C₃H₃	cyclopropenyl radical	²A^'	C_s
609	C₃H₄	cyclopropene	¹A₁	C_2v
610	CH₂CCH₂	allene	¹A₁	D_2d
611	CH₃CCH	propyne	¹A^'	C_3v
612	C₃H₅	Allyl radical	²A₂	C_2v
613	C₃H₅	Allyl radical	²A^"	C_s
614	C₃H₅⁺	Allyl cation	¹A₁	C_2v
615	CH₃CHCH	1-propenyl radical	²A^'	C_s
616	C₃H₆	Cyclopropane	¹A₁^'	D_3h
617	CH₂CHCH₃	Propene	¹A^'	C_s
618	C₃H₇	n-Propyl radical	²A^"	C₁
619	C₃H₇⁺	cyclopropane, protonated
620	CH₃CHCH₃	Isopropyl radical	²A	C₂
621	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
622	C₃H₈	Propane	¹A₁	C_2v
623	Si₃H₈	trisilane
624	LiCN	lithium cyanide	¹Σ	C*V LiCN
625	LiCN	lithium cyanide	¹A^'	C_s
626	LiCN	lithium cyanide	¹Σ	C*V LiNC
627	NaCN	Sodium Cyanide	¹Σ	C_∞v
628	NaCN	Sodium Cyanide	¹A	C_s
629	NaCN	Sodium Cyanide	¹Σ	C_∞v
630	KCN	Potassium cyanide	¹Σ	C_∞v
631	KCN	Potassium cyanide	¹Σ	C_∞v
632	KCN	Potassium cyanide	¹A^'	C_s
633	ZnCN	Zinc monocyanide	²Σ	C_∞v
634	ZnNC	Zinc isocyanide	²Σ	C_∞v
635	AlCN	Aluminum monocyanide
636	AlNC	Aluminum isocyanide
637	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
638	CNN	Diazocarbene
639	NCN	Cyanoimidogen	³Σ_g	D_∞h
640	NCN	Cyanoimidogen	¹Σ_g	D_∞h
641	N₃	azide radical	²Π_g	D_∞h
642	N₃⁺	azide cation	³Σ_g	D_∞h
643	N₃⁺	azide cation	³Σ	C_∞v
644	HCCN	cyanomethylene	³A^"	C_s
645	HCCN	cyanomethylene	³Σ	C_∞v
646	HCCN	cyanomethylene
647	HN₃	hydrogen azide	¹A^'	C_s
648	HN₃⁺	Hydrazoic acid cation
649	HNCNH	diiminomethane	¹A	C₂
650	NH₂CN	cyanamide	¹A₁	C_2v
651	HNNNH⁺	1,2-Triazadienium
652	NH₂NN⁺	hydrazoic acid, protonated
653	CH₃CN	Acetonitrile	¹A₁	C_3v
654	CH₃CN^-	acetonitrile anion	²E	C_3v
655	CH₃CN^-	acetonitrile anion	²A^'	C_s
656	CHNCH₂	2H-Azirine
657	CHNHCH	1H-Azirine
658	H₂CCNH	Ethenimine
659	H₂CNCH	methyleneaminomethylene
660	HCCNH₂	Ethynamine
661	HCNCH₂⁺	2H-Azirine cation
662	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
663	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
664	NH₂CNH⁺	cyanamide, cn protonated
665	NH₃CN⁺	cyanamide, amine protonated
666	CH₂CHNH	vinylazine	²A^"	CS cis
667	CH₂CHNH	vinylazine	²A^"	CS trans
668	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
669	CH₃CHNH	ethanimine	¹A^'	CS NH down
670	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
671	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
672	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
673	CH₃CH₂NH₂	Ethylamine
674	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
675	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
676	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
677	Li₂O	dilithium oxide	¹Σ_g	D_∞h
678	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
679	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
680	Li₂S	dilithium sulfide	¹A₁	C_2v
681	Na₂O	disodium monoxide	¹Σ_g	Linear
682	Na₂O	disodium monoxide	¹A₁	C_2v
683	Na₂S	Sodium sulfide
684	Na₂S	Sodium sulfide
685	LiO₂	Lithium dioxide
686	NaO₂	Sodium superoxide
687	CCO	Dicarbon monoxide	³Σ	C_∞v
688	CCO	Dicarbon monoxide	¹Π	C_∞v
689	NCO	isocyanato radical	²Π	C_∞v
690	N₂O	Nitrous oxide	¹Σ	C_∞v
691	N₂O^-	Nitrous oxide anion	²A^'	C_s
692	NNS	Nitrogen sulfide	¹Σ	C_∞v
693	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
694	CO₂	Carbon dioxide	¹Σ_g	D_∞h
695	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
696	OCS	Carbonyl sulfide	¹Σ	C_∞v
697	CS₂	Carbon disulfide	¹Σ_g	D_∞h
698	CS₂^-	Carbon disulfide anion	²A₁	C_2v
699	TiO₂	Titanium dioxide	¹A₁	C_2v
700	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
701	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
702	OCSe	Carbonyl selenide	¹Σ	C_∞v
703	SCSe	Carbon sulfide selenide
704	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
705	CSe₂	Carbon diselenide	¹A₁	D_∞h
706	NO₂	Nitrogen dioxide	²A₁	C_2v
707	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
708	NSO	sulfinyl amidogen
709	SNO	Nitrogen oxide sulfide
710	AsO₂	Aresenic dioxide	²A₁	C_2v
711	O₃	Ozone	¹A₁	C_s
712	SO₂	Sulfur dioxide	¹A₁	C_2v
713	SSO	Disulfur monoxide	¹A^'	C_s
714	S₃	Sulfur trimer	¹A₁	C_2v
715	S₃	Sulfur trimer
716	S₃^-	Sulfur trimer anion	²B₁	C_2v
717	S₃⁺	Sulfur trimer cation	²B₂	C_2v
718	SeO₂	Selenium dioxide	¹A₁	C_2v
719	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
720	HCCO	ketenyl radical	²Π	C_∞v
721	HCCO	ketenyl radical	²A^"	C_s
722	HCNO	fulminic acid	¹Σ	C_∞v
723	HCNO	fulminic acid	¹A^'	C_s
724	HNCS	Isothiocyanic acid
725	HSCN	thiocyanic acid	¹A^'	C_s
726	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
727	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
728	HCOO	formate neutral radical	²A^'	C_s
729	HOCO	Hydrocarboxyl radical	¹A^'	cis
730	HOCO	Hydrocarboxyl radical	¹A^'	trans
731	O₃H⁺	protonated ozone	¹A^'	C_s
732	O₃H⁺	protonated ozone
733	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
734	C₂H₂O	Oxirene	¹A₁	C_2v
735	CH₂CO	Ketene	¹A₁	C_2v
736	CH₂CS	Thioketene
737	Be(OH)₂	Beryllium hydroxide
738	Be(OH)₂	Beryllium hydroxide
739	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
740	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
741	NH₂NO	Nitrosamide	¹A	C₁
742	H₂COO	Dioxymethyl radical	²A^'	C_s
743	H₂COO⁺	dioxymethyl cation	²A^'	C_s
744	HCOOH	Formic acid	¹A^'	C_s
745	HCOOH	Formic acid
746	H₂O₃	Hydrogen trioxide	¹A	C₂
747	HSSSH	trisulfane	¹A	C₂
748	HSSSH	trisulfane	¹A^'	C_s
749	NaOCH₃	Sodium methoxide	¹A₁	C_3v
750	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
751	BH₃CO	Borane carbonyl	¹A₁	C_3v
752	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
753	CH₂COH⁺	ketene, protonated
754	CH₂NOH	formaldoxime	¹A^'	C_s
755	CH₃NO	nitrosomethane	¹A^'	C_s
756	CHONH₂	formamide	¹A^'	Planar
757	CHONH₂	formamide	¹A	Non-Planar
758	CNOH₃	1,2-oxaziridine	¹A	C₁
759	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
760	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
761	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
762	CHSNH₂	thioformamide
763	NHCHSH	Methanimidothioic acid
764	C₂H₄O	Ethylene oxide	¹A₁	C_2v
765	C₂H₄O⁺	ethylene oxide cation
766	CH₃CHO	Acetaldehyde	¹A^'	C_s
767	CH₃CHO⁺	acetaldehyde cation
768	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
769	C₂H₄S	Thiirane	¹A₁	C_2v
770	CH₂CHSH	Ethenethiol
771	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
772	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
773	NH₂CHOH⁺	Formamide, O-protonated
774	CH₂(OH)₂	methanediol	¹A	C₂
775	CH₃SSH	Hydrogen methyl disulfide
776	HSCH₂SH	Methanedithiol
777	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
778	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
779	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
780	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
781	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
782	NH₂CH₂OH	aminomethanol
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	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
863	CHClCH₃	1-chloroethyl radical	²A	C₁
864	C₂H₅Br	Ethyl bromide	¹A^'	C_s
865	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
866	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
867	C₄	Carbon tetramer	³Σ_g	D_∞h
868	C₄	Carbon tetramer
869	C₄H₂	Diacetylene	¹Σ_g	D_∞h
870	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
871	C₄H₄	cyclobutadiene	¹A_g	D_2h
872	C₄H₄	Tetrahedrane
873	C₄H₆	1-Methylcyclopropene	¹A	C₁
874	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
875	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
876	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
877	C₄H₈	methylcyclopropane	¹A^'	C_s
878	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
879	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
880	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
881	Li₃N	trilithium nitride	¹A^'	D_3h
882	Li₃N	trilithium nitride	¹A₁	C_3v
883	C₂N₂	Cyanogen	¹Σ_g	D_∞h
884	As₄	Arsenic tetramer	¹A₁	T_d
885	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
886	H₂CNCN	cyanamide, methylene
887	HNCCNH	Ethenediimine
888	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
889	CH₃N₃	methyl azide	¹A^'	C_s
890	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
891	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
892	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
893	C₂H₅CN	ethyl cyanide	¹A^'	C_s
894	CH₅N₃	Guanidine	¹A	C₁
895	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
896	H₂NCHCHNH₂	diaminoethylene
897	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
898	CH₆N₃⁺	guanidinium	¹A₁	D₃
899	CH₇N₃	triaminomethane
900	C₄H₈	cyclobutane	¹A₁	D_2d
901	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
902	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
903	N(SiH₃)₃	trisilylamine
904	(CH₃)₃NH⁺	protonated trimethyl amine
905	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
906	K₂O₂	dipotassium dioxide
907	C₃O	Tricarbon monoxide	¹Σ	C_∞v
908	ONNO	NO dimer	¹A_g	trans C2H
909	ONNO	NO dimer	¹A₁	cis C2V
910	S₂N₂	Disulfur dinitride	¹A_G	D_2h
911	CS₃^--	Carbonotrithioate
912	NO₃^-	nitrate anion	¹A₁^'	D_3h
913	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
914	SO₃	Sulfur trioxide	¹A₁^'	D_3h
915	SO₃^--	Sulfate dianion
916	SeO₃	selenium trioxide	¹A₁^'	D_3h
917	S₄	Sulfur tetramer
918	S₄	Sulfur tetramer
919	S₄	Sulfur tetramer
920	HNO₃	Nitric acid	¹A^'	C_s
921	NH₂NO₂	nitramide	¹A^'	C_s
922	C₃H₂O	Propadienal
923	C₃H₂O	Propadienal
924	C₂H₂O₂	Ethanedial	¹A_g	C_2h
925	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
926	H₂SO₃	Sulfurous acid	¹A^'	C_s
927	CH₃NCO	methylisocyante
928	HOCH₂CN	cyanomethanol
929	CH₃NO₂	Methane, nitro-	¹A^'	C_s
930	NH₂COOH	Carbamic acid	¹A^'	C_s
931	NH₂COOH	Carbamic acid	¹A	C₁
932	H₃AlO₃	Aluminum hydroxide
933	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
934	CH₂CHCHO	Acrolein	¹A^'	C_s
935	CH₂CHCHO	Acrolein
936	NH₂CONH₂	Urea	¹A	C₂
937	NH₂CONH₂	Urea	¹A₁	C_2v
938	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
939	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
940	CH₃COCH₂	Acetonyl radical	²A^"	C_s
941	CH₂C(OH)NH₂	1-amino vinyl alchohol
942	CH₃C(OH)=NH	Ethaninidic acid
943	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
944	HCONHCH₃	N-methylformamide	¹A^'	CS cis
945	HCONHCH₃	N-methylformamide	¹A^'	CS trans
946	CH₃CSNH₂	Ethanethioamide
947	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
948	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
949	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
950	C₃H₅OH	Cyclopropanol	¹A	C₁
951	C₃H₆O	2-Propen-1-ol	¹A	C₁
952	C₃H₆O	Acetone enol	¹A^'	C_s
953	C₃H₆O	Oxetane	¹A₁	C_2v
954	C₃H₆O	Oxetane	¹A^'	C_s
955	CH₃CH₂CHO	Propanal	¹A^'	C_s
956	CH₃COCH₃^-	acetone anion	²A^'	C_s
957	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
958	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
959	C₃H₇OH	1-Propanol
960	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
961	Li₂F₂	Lithium fluoride dimer
962	FNO₂	Nitryl fluoride	¹A₁	C_2v
963	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
964	ClONO	chlorine nitrite	¹A^'	CS cis
965	CF₂O	Carbonic difluoride	¹A₁	C_2v
966	CF₂O⁺	Carbonic difluoride cation
967	Cl₂CS	Thiophosgene	¹A₁	C_2v
968	BF₃	Borane, trifluoro-	¹A^'	D_3h
969	BF₃⁺	boron trifluoride cation	²B₂	C_2v
970	BF₃⁺	boron trifluoride cation
971	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
972	BClF₂	Chlorodifluoroborane
973	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
974	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
975	BCl₃⁺	Boron Trichloride cation
976	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
977	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
978	BBr₃	Boron tribromide	¹A₁^'	D_3h
979	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
980	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
981	CF₂Cl	difluorochloromethyl radical
982	SiF₃	Silicon trifluoride radical	²A₁	C_3v
983	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
984	CFCl₂	dichlorofluoromethyl radical
985	CBr₃	tribromomethyl radical
986	FOOF	Perfluoroperoxide	¹A	C₂
987	ClO₂F	Chloryl fluoride	¹A^'	C_s
988	F₂SO	Thionyl Fluoride	¹A^'	C_s
989	ClOOCl	Dichlorine dioxide	¹A	C₂
990	SSCl₂	Thiothionyl chloride
991	NF₃	Nitrogen trifluoride	¹A₁	C_3v
992	NCl₃	nitrogen trichloride	¹A₁	C_3v
993	AsCl₃	Arsenous trichloride	¹A₁	C_3v
994	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
995	PBr₃	Phosphorus tribromide	¹A₁	C_3v
996	SF₃	Sulfur trifluoride	²A^'	C_s
997	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
998	ClF₃	Chlorine trifluoride	¹A₁	C_2v
999	HClO₃	Chloric Acid	¹A^'	C_s
1000	HClO₃	Chloric Acid	¹A	C₁
1001	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1002	SiHF₃	trifluorosilane
1003	CDCl₃	trichloromethane-d	¹A₁	C_3v
1004	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1005	CHFClBr	fluorochlorobromomethane	¹A	C₁
1006	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1007	CHBr₂F	dibromofluoromethane
1008	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1009	AsF₃H⁺	Arsenic trifluoride, protonated
1010	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1011	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1012	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1013	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1014	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1015	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1016	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1017	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1018	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1019	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1020	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1021	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1022	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1023	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1024	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1025	CH₂CHCH₂F	Allyl Fluoride
1026	CH₂CHCH₂F	Allyl Fluoride
1027	CH₃CHCHF	trans-1-Fluoro-1-propene
1028	CH₂FCH₂OH	2-fluoroethanol
1029	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1030	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1031	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1032	CH₂FCH₂CH₃	1-Fluoropropane
1033	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1034	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1035	B₅H₉	pentaborane9
1036	C₅H₄	pentatetraene
1037	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1038	C₅H₆	Propellane	¹A₁	D_3h
1039	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1040	C₅H₈	1-pentyne	¹A^'	C_s
1041	C₅H₈	Bicyclo[1.1.1]pentane
1042	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1043	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1044	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1045	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1046	C₄H₄N	pyrrolide radical	²A₂	C_2v
1047	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1048	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1049	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1050	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1051	C₄H₅N	Pyrrole	¹A₁	C_2v
1052	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1053	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1054	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1055	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1056	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1057	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1058	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1059	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1060	B₂O₃	diboron trioxide
1061	B₂O₃	diboron trioxide
1062	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1063	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1064	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1065	HOONO₂	peroxy nitric acid	¹A	C₁
1066	HSO₄^-	bisulfate anion	¹A^'	C_s
1067	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1068	CHOCOOH	oxo acetic acid	¹A^'	C_s
1069	CHOOCHO	diformyl ether
1070	H₂SO₄	Sulfuric acid	¹A	C₁
1071	H₂SeO₄	Selenic acid	¹A	C₂
1072	C₃H₃NO	Isoxazole	¹A^'	C_s
1073	C₃H₃NO	Oxazole	¹A^'	C_s
1074	C₃H₃NS	Thiazole
1075	H₃PO₄	Phosphoric Acid	¹A	C₃
1076	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1077	C₄H₄Se	selenophene
1078	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1079	HOCHCCHOH	allenediol	¹A	C₂
1080	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1081	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1082	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1083	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1084	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1085	CH₂CHSCHCH₂	Divinyl sulfide
1086	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1087	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1088	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1089	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1090	C₄H₁₀O	1-Butanol	¹A^'	C_s
1091	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1092	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1093	C₄H₉SH	1-Butanethiol
1094	ClONO₂	Chlorine nitrate	¹A^'	C_s
1095	BrONO₂	Bromine nitrate	¹A^'	C_s
1096	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1097	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1098	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1099	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1100	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1101	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1102	CBrCl₂F	bromodichlorofluoromethane
1103	CBr₂ClF	dibromochlorofluoromethane
1104	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1105	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1106	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1107	CBr₄	Carbon tetrabromide	¹A₁	T_d
1108	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1109	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1110	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1111	SeF₄	Selenium tetrafluoride
1112	SCl₄	Sulfur tetrachloride
1113	HClO₄	perchloric acid	¹A	C_s
1114	CF₃OH	trifluoromethanol	¹A^'	C_s
1115	CH₂ClCCCl	1,3-dichloropropyne
1116	CHCl₂CCH	3,3-dichloropropyne
1117	CHCl₂CHO	dichloroacetaldehyde
1118	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1119	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1120	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1121	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1122	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1123	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1124	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1125	CH₂FCH₂CH₂F	1,3-difluoropropane
1126	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1127	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1128	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1129	C₂H₂N₂O	Furazan
1130	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1131	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1132	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1133	C₆H₅^-	phenyl anion	¹A₁	C_2v
1134	C₆H₆	Prismane
1135	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1136	C₆H₆	Benzvalene	¹A₁	C_2v
1137	C₆H₆	Dewar Benzene
1138	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1139	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1140	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1141	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1142	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1143	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1144	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1145	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1146	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1147	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1148	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1149	C₆H₁₂	hex-1-ene	¹A^'	C_s
1150	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1151	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1152	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1153	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1154	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1155	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1156	C₃H₂O₃	vinylene carbonate
1157	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1158	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1159	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1160	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1161	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1162	C₅H₆O	2H-Pyran
1163	C₅H₆O	2-methylfuran	¹A^'	C_s
1164	C₅H₆O	3-Methylfuran	¹A^'	C_s
1165	C₅H₆O	Pentadienal
1166	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1167	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1168	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1169	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1170	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1171	C₃H₇ONO	Propyl nitrite	¹A	C₁
1172	C₅H₈O	Cyclopentanone	¹A	C₂
1173	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1174	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1175	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1176	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1177	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1178	C₄F₂	difluorobutadiyne
1179	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1180	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1181	C₂ClF₃	Ethene, chlorotrifluoro-
1182	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1183	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1184	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1185	C₂Br₄	tetrabromoethene
1186	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1187	SiF₅^-	silicon pentafluoride anion
1188	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1189	SF₅	Sulfur pentafluoride	²A₁	C_4v
1190	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1191	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1192	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1193	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1194	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1195	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1196	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1197	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1198	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1199	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1200	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1201	C₄H₈O₂	Butanoic acid	¹A	C₁
1202	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1203	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1204	C₇H₁₄	cycloheptane	¹A	C₂
1205	CH(CN)₃	tricyanomethane
1206	HN=C=C(CN)₂	Dicyanoketenimine
1207	C₆H₁₅N	triethylamine	¹A	C₃
1208	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1209	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1210	C₅H₈O₂	Acetylacetone	¹A	C₂
1211	C₇H₁₀	Norbornene
1212	C₆H₁₂O	Oxepane
1213	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1214	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1215	F₂CCCF₂	tetrafluoroallene
1216	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1217	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1218	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1219	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1220	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1221	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1222	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1223	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1224	C₈H₆	Calicene	¹A₁	C_2v
1225	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1226	C₈H₆	Pentalene	¹A_g	C_2h
1227	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1228	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1229	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1230	S₄N₄	Tetrasulfur tetranitride
1231	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1232	C₅H₉NO₂	Proline	¹A	C₁
1233	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1234	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1235	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1236	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1237	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1238	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1239	C₆H₄Cl₂	1,4-dichlorobenzene
1240	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1241	C₉H₈	Indene	¹A^'	C_s
1242	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1243	C₉H₂₀	Nonane	¹A₁	C_2v
1244	C(CN)₄	tetracyanomethane	¹A₁	T_d
1245	C₅H₄N₄	purine	¹A	C_s
1246	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1247	CH₃COC₆H₅	acetophenone	¹A	C₁
1248	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1249	C₃F₆	hexafluoropropene
1250	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1251	C₈H₁₈O	1-Octanol
1252	C₁₀H₈	Azulene	¹A₁	C_2v
1253	C₁₀H₈	naphthalene	¹A_g	D_2h
1254	C₁₀H₁₀	bullvalene
1255	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1256	C₁₀H₂₂	Decane	¹A_G	C_2h
1257	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1258	C₄F₆	perfluorobutadiene	¹A	C₂
1259	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1260	C₁₂H₈	biphenylene	¹A_g	D_2h
1261	C₁₂H₁₀	Heptalene	¹A	C₂
1262	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1263	S₂F₁₀	disulphur decafluoride
1264	C₁₄H₁₄	Bibenzyl	¹A	C₂
1265	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1266	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1267	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1268	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1269	C₂₄H₁₂	Coronene	¹A_1G	D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH^-	sodium hydride anion	nah-
20	CuH	Copper monohydride	cuh
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	ZnH	Zinc monohydride	znh
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	AlH₂	aluminum dihydride	alh2
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	AlH₄^-	Aluminum tetrahydride anion	alh4-
49	C^-	Carbon atom anion	c-
50	Ti	Titanium atom	ti
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Sn	Tin atom	sn
54	Sn⁺	Tin cation	sn+
55	CH^-	methylidyne anion	ch-
56	CH⁺	Methylidyne cation	ch+
57	SiH₂	silicon dihydride	sih2
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	Cu₂	Copper diatomic	cu2
116	Be₂^-	Beryllium diatomic anion	be2-
117	Be₂⁺	Beryllium diatomic cation	be2+
118	Mg₂^-	magnesium diatomic anion	mg2-
119	Mg₂⁺	magnesium diatomic cation	mg2+
120	B₂^-	Boron diatomic anion	b2-
121	Al₂	Aluminum diatomic	al2
122	Al₂^-	aluminum diatomic anion	al2-
123	Al₂⁺	aluminum diatomic cation	al2+
124	BC^-	boron monocarbide anion	bc-
125	BC⁺	boron monocarbide cation	bc+
126	C₂^-	carbon diatomic anion	c2-
127	SiC^-	silicon monocarbide anion	sic-
128	SiC⁺	silicon monocarbide cation	sic+
129	Si₂	Silicon diatomic	si2
130	Si₂^-	silcon diatomic anion	si2-
131	Si₂⁺	silcon diatomic cation	si2+
132	C₂H⁺	Ethynyl cation	c2h+
133	ZnCH₂	Zinc methylene	znch2
134	CCH₂	vinylidene	vinylidene
135	CuCH₃	monomethyl copper	cuch3
136	ZnCH₃	Zinc monomethyl	znch3
137	CH₃CH	methylmethylene	ch3ch
138	CH₂SiH₂	silaethylene	ch2sih2
139	C₂H₅⁺	Ethyl cation	c2h5+
140	CH₃SiH₃	methyl silane	ch3sih3
141	GeH₃CH₃	methyl germane	geh3ch3
142	LiN⁺	Lithium Nitride cation	lin+
143	BeN^-	Beryllium mononitride anion	ben-
144	BN^-	boron nitride anion	bn-
145	AlN^-	aluminum mononitride anion	aln-
146	AlN⁺	aluminum mononitride cation	aln+
147	BN⁺	boron nitride cation	bn+
148	AlN	Aluminum nitride	aln
149	CN⁺	Cyano cation	cn+
150	CP	Carbon monophosphide	cp
151	CP^-	carbon monophosphide anion	cp-
152	CP⁺	carbon monophosphide cation	cp+
153	SiN	Silicon nitride	sin
154	SiN^-	silicon mononitride anion	sin-
155	SiN⁺	silicon mononitride cation	sin+
156	SiP^-	Silicon monophosphide anion	sip-
157	SiP⁺	Silicon monophosphide cation	sip+
158	TiN	Titanium mononitride	tin
159	PN^-	phosphorus nitride anion	pn-
160	PN⁺	phosphorus nitride cation	pn+
161	P₂^-	phosphorus diatomic anion	p2-
162	P₂⁺	phosphorus diatomic cation	p2+
163	SbN	Antimony nitride	sbn
164	As₂	Arsenic diatomic	as2
165	HNB	hydrogen nitrogen boron	hnb
166	HNC	hydrogen isocyanide	hnc
167	HCN^-	Hydrogen cyanide anion	hcn-
168	HCP	Phosphaethyne	hcp
169	NNH	Dinitrogen monohydride	nnh
170	HPO	Hydrogen phosphorus oxide	hpo
171	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
172	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
173	H₂CN⁺	hydrocyanonium cation	h2cn+
174	HCNH⁺	N-protonated HCN	hcnh+
175	P₂H₄	Diphosphine	p2h4
176	CH₃PH₂	Methyl phosphine	ch3ph2
177	CH₃NH₃⁺	protonated methylamine	ch3nh3+
178	LiO^-	lithium oxide anion	lio-
179	LiO⁺	lithium oxide cation	lio+
180	NaO^-	sodium oxide anion	nao-
181	NaO⁺	sodium oxide cation	nao+
182	CuO	Copper Monoxide	cuo
183	BeO^-	Beryllium monoxide anion	beo-
184	BeS	beryllium sulfide	bes
185	MgO	magnesium oxide	mgo
186	MgO^-	magnesium oxide anion	mgo-
187	MgO⁺	magnesium oxide cation	mgo+
188	MgS	magnesium sulfide	mgs
189	MgS^-	magnesium sulfide anion	mgs-
190	MgS⁺	magnesium sulfide cation	mgs+
191	ZnO	zinc monoxide	zno
192	ZnS	Zinc sulfide	zns
193	BeS^-	Beryllium monosulfide anion	bes-
194	BeS⁺	Beryllium monosulfide cation	bes+
195	BO^-	boron monoxide anion	bo-
196	AlO	Aluminum monoxide	alo
197	AlO^-	Aluminum monoxide anion	alo-
198	AlO⁺	aluminum monoxide cation	alo+
199	BS	boron sulfide	bs
200	BS^-	boron monosulfide anion	bs-
201	BS⁺	boron monosulfide cation	bs+
202	AlS	Aluminum sulfide	als
203	AlS^-	aluminum monosulfide anion	als-
204	AlS⁺	aluminum monosulfide cation	als+
205	BO⁺	boron monoxide cation	bo+
206	CS	carbon monosulfide	cs
207	CS^-	carbon monosulfide anion	cs-
208	CS⁺	carbon monosulfide cation	cs+
209	SiO^-	silicon monoxide anion	sio-
210	SiO⁺	silicon monoxide cation	sio+
211	SiS^-	silicon monosulfide anion	sis-
212	SiS⁺	silicon monosulfide cation	sis+
213	CSe^-	Carbon monoselenide anion	cse-
214	CSe⁺	Carbon monoselenide cation	cse+
215	NS⁺	nitrogen sulfide cation	ns+
216	PO^-	phosphorus monoxide anion	po-
217	PO⁺	phosphorus monoxide cation	po+
218	PS^-	phosphorus monosulfide anion	ps-
219	PS⁺	phosphorus monosulfide cation	ps+
220	AsO	Arsenic monoxide	aso
221	SO^-	sulfur monoxide anion	so-
222	S₂^-	sulfur diatomic anion	s2-
223	S₂⁺	sulfur diatomic cation	s2+
224	SeO^-	selenium monoxide anion	seo-
225	SeO⁺	selenium monoxide cation	seo+
226	SeS	Selenium monosulfide	ses
227	SeS^-	selenium monosulfide anion	ses-
228	SeS⁺	selenium monosulfide cation	ses+
229	TeO	Tellurium monoxide	teo
230	Se₂^-	selenium diatomic anion	se2-
231	Se₂⁺	selenium diatomic cation	se2+
232	Te₂	Tellurium diatomic	te2
233	NaOH	sodium hydroxide	naoh
234	MgOH	magnesium hydroxide	mgoh
235	CaOH	Calcium monohydroxide	caoh
236	HCS	Thioformyl radical	hcs
237	HCS^-	Thioformyl anion	hcs-
238	HCS⁺	Thioformyl cation	hcs+
239	HNO^-	Nitrosyl hydride anion	hno-
240	HNS	Sulfur imide	hns
241	HNS^-	Sulfur imide anion	hns-
242	HO₂^-	Hydroperoxy anion	ho2-
243	CH₃O	Methoxy radical	ch3o
244	CH₃S	thiomethoxy	ch3s
245	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
246	CH₃SeH	Methane selenol	ch3seh
247	H₂ONH₃	Water Ammonia Dimer	h2onh3
248	LiCl^-	lithium chloride anion	licl-
249	LiCl⁺	lithium chloride cation	licl+
250	NaF^-	sodium fluoride anion	naf-
251	KF	Potassium Fluoride	kf
252	NaCl^-	sodium chloride anion	nacl-
253	NaCl⁺	sodium chloride cation	nacl+
254	KCl	Potassium Chloride	kcl
255	CuF	Copper monofluoride	cuf
256	LiBr^-	lithium bromide anion	libr-
257	LiBr⁺	lithium bromide cation	libr+
258	CuCl	Copper monochloride	cucl
259	NaBr	Sodium Bromide	nabr
260	NaBr^-	sodium bromide anion	nabr-
261	NaBr⁺	sodium bromide cation	nabr+
262	KBr	Potassium Bromide	kbr
263	LiI	Lithium Iodide	lii
264	NaI	Sodium Iodide	nai
265	KI	Potassium Iodide	ki
266	LiF^-	lithium fluoride anion	lif-
267	BeF	Beryllium monofluoride	bef
268	BeF⁺	Beryllium monofluoride cation	bef+
269	BeCl	beryllium monochloride	becl
270	MgF	Magnesium monofluoride	mgf
271	MgF^-	magnesium fluoride anion	mgf-
272	CaF	Calcium monofluoride	caf
273	MgCl	magnesium monochloride	mgcl
274	MgCl^-	magnesium monochloride anion	mgcl-
275	MgCl⁺	magnesium monochloride cation	mgcl+
276	CaCl	calcium monochloride	cacl
277	ZnF^-	Zinc monofluoride anion	znf-
278	ZnF⁺	Zinc monofluoride cation	znf+
279	ZnCl	Zinc monochloride	zncl
280	BeCl^-	beryllium monochloride anion	becl-
281	BeCl⁺	beryllium monochloride cation	becl+
282	BF^-	Boron monofluoride anion	bf-
283	BF⁺	Boron monofluoride cation	bf+
284	AlF^-	Aluminum monofluoride anion	alf-
285	AlF⁺	Aluminum monofluoride cation	alf+
286	BCl	boron monochloride	bcl
287	BCl^-	boron monochloride anion	bcl-
288	BCl⁺	boron monochloride cation	bcl+
289	AlCl^-	aluminum monochloride anion	alcl-
290	AlCl⁺	aluminum monochloride cation	alcl+
291	AlI	Aluminum monoiodide	ali
292	CF^-	carbon monofluoride anion	cf-
293	CF⁺	carbon monofluoride cation	cf+
294	CCl	carbon monochloride	ccl
295	CCl^-	carbon monochloride anion	ccl-
296	CCl⁺	carbon monochloride cation	ccl+
297	SiCl^-	silicon monochloride anion	sicl-
298	SiCl⁺	silicon monochloride cation	sicl+
299	NF	nitrogen fluoride	nf
300	NF^-	nitrogen monofluorine anion	nf-
301	NF⁺	nitrogen monofluoirde cation	nf+
302	NCl^-	nitrogen monochloride anion	ncl-
303	NCl⁺	nitrogen monochloride cation	ncl+
304	PF	phosphorus monofluoride	pf
305	PF^-	phosphorus monofluoride anion	pf-
306	PF⁺	phosphorus monofluoride cation	pf+
307	PCl	phosphorus chloride	pcl
308	PCl^-	phosphorus monochloride anion	pcl-
309	PCl⁺	phosphorus monochloride cation	pcl+
310	SbF	Antimony monofluoride	sbf
311	SbCl	Antimony monochloride	sbcl
312	FO^-	flourine oxide anion	fo-
313	FO⁺	fluorine monoxide cation	fo+
314	ClO^-	chlorine monoxide anion	clo-
315	SF^-	sulfur monofluoride anion	sf-
316	SCl^-	sulfur monochloride anion	scl-
317	IO	Iodine monoxide	io
318	ClF^-	clorine monofluoride anion	clf-
319	BrF^-	bromine fluoride anion	brf-
320	BrF⁺	bromine fluoride cation	brf+
321	BrCl^-	bromine chloride anion	brcl-
322	BrCl⁺	bromine chloride cation	brcl+
323	IF	Iodine monofluoride	if
324	ICl	Iodine monochloride	icl
325	IBr	Iodine monobromide	ibr
326	I₂	Iodine diatomic	i2
327	I₂⁺	Iodine diatomic cation	i2+
328	DOCl	Hypochlorous acid-d	docl
329	HOI	Hypoiodous acid	hoi
330	FHF	Hydrogen difluoride	fhf
331	NH₂F	monofluoroamine	nh2f
332	H₂F₂	Hydrogen fluoride dimer	h2f2
333	CH₃I	methyl iodide	ch3i
334	SiH₃I	Silyl Iodide	sih3i
335	Ne₂	Neon diatomic	ne2
336	C₃⁺	carbon trimer cation	c3+
337	C₃H₃	Propargyl radical	propargyl
338	C₃H₃^-	Propargyl anion	c3h3-
339	C₃H₃⁺	cyclopropenyl cation	cpr+
340	C₃H₃⁺	Propargyl cation	c3h3+
341	Zn(CH₃)₂	dimethyl zinc	dmz
342	SiH₂(CH₃)₂	dimethylsilane	dms
343	CuCN	Copper cyanide	cucn
344	N₃^-	azide anion	n3-
345	HCNN	diazomethyl radical	hcnn
346	CH₂N₂	diazirine	ch2n2
347	CH₂NN	diazomethane	ch2nn
348	CH₃CN⁺	Acetonitrile cation	ch3cn+
349	CH₃NC	methyl isocyanide	ch3nc
350	NHCHNH₂	aminomethanimine	cn2h4
351	C₂H₅N	Aziridine	c2h5n
352	CH₂CHNH₂	aminoethene	aminoethene
353	CH₂NCH₃	N-methylmethanimine	nmm
354	NH₂BHNH₂	diaminoborane	nh2bhnh2
355	CH₃NHCH₃	Dimethylamine	ch3nhch3
356	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
357	CNO^-	fulminate	cno-
358	NCO^-	cyanate	nco-
359	SCN	thiocyanato radical	scn
360	SCN^-	thiocyanide anion	scn-
361	BO₂	Boron dioxide	bo2
362	BO₂^-	Boron dioxide anion	bo2-
363	BO₂⁺	Boron dioxide cation	bo2+
364	N₂O⁺	Nitrous oxide cation	n2o+
365	CO₂^-	Carbon dioxide anion	co2-
366	OCS⁺	Carbonyl sulfide cation	cos+
367	SiO₂	silicon dioxide	sio2
368	CS₂⁺	Carbon disulfide cation	cs2+
369	SCTe	Carbon sulfide Telluride	scte
370	NO₂^-	Nitrogen dioxide anion	no2-
371	PO₂	Phosphorus dioxide	po2
372	PO₂^-	Phosphorus dioxide anion	po2-
373	PO₂⁺	Phosphorus dioxide cation	po2+
374	O₃^-	Ozone anion	o3-
375	O₃⁺	Ozone cation	o3+
376	SO₂^-	Sulfur dioxide anion	so2-
377	SO₂⁺	Sulfur dioxide cation	so2+
378	TeO₂	Tellurium Dioxide	teo2
379	CS₂H⁺	Carbon disulfide, protonated	cs2h+
380	HNCO	Isocyanic acid	hnco
381	HOCN	cyanic acid	hocn
382	HCO₂^-	formate anion	hco2-
383	HNNO	nitrosoazane	hnno
384	HOCO⁺	Hydrocarboxyl cation	hoco+
385	HNO₂	Nitrous acid	hno2
386	HNO₂⁺	nitrous acid cation	hno2+
387	CH₂CO⁺	Ketene cation	ch2co+
388	HCCOH	ethynol	hccoh
389	CH₂O₂	Dioxirane	diox
390	CH₂CHO	Vinyloxy radical	ch2cho
391	CH₃CO	Acetyl radical	ch3co
392	CH₃CO^-	Acetyl anion	ch3co-
393	CH₃CO⁺	acetyl cation	ch3co+
394	CH₂OOH	CH2OOH radical	ch2ooh
395	CH₃OO	methylperoxy radical	ch3oo
396	CH₃OO^-	methylperoxy anion	ch3oo-
397	CH₃OO⁺	methylperoxy cation	ch3oo+
398	CH₂CHOH	ethenol	ch2choh
399	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
400	CH₃OOH	Methyl peroxide	ch3ooh
401	H₂OH₂CO	water formaldehyde dimer	h2oh2co
402	CH₃CH₂O	Ethoxy radical	ethoxy
403	CH₃OCH₂	methoxymethyl radical	ch3och2
404	CH₃CH₂OH	Ethanol	etoh
405	CH₃OCH₃	Dimethyl ether	meome
406	CH₃OHH₂O	methanol water dimer	ch3ohh2o
407	H₂OCH₃OH	water methanol dimer	h2och3oh
408	ZnF₂	Zinc difluoride	znf2
409	FCN	Cyanogen fluoride	fcn
410	ClCN	chlorocyanogen	clcn
411	ICN	Cyanogen iodide	icn
412	MgCl₂	Magnesium dichloride	mgcl2
413	ZnCl₂	Zinc dichloride	zncl2
414	CaF₂	Calcium difluoride	caf2
415	BrNO	Nitrosyl bromide	brno
416	INO	Nitrosyl iodide	ino
417	CF₂^-	Difluoromethylene anion	cf2-
418	CF₂⁺	Difluoromethylene cation	cf2+
419	CCl₂	dichloromethylene	ccl2
420	CCl₂^-	dichloromethylene anion	ccl2-
421	CCl₂⁺	dichloromethylene cation	ccl2+
422	SiCl₂	Dichlorosilylene	sicl2
423	FOO	Dioxygen monofluoride radical	foo
424	ClOO	chloroperoxy radical	cloo
425	ClOO⁺	chloroperoxy cation	cloo+
426	OClO⁺	Chlorine dioxide cation	oclo+
427	ClS₂	Sulfur chloride	cls2
428	NF₂	Difluoroamino radical	nf2
429	NF₂⁺	Difluoroamino cation	nf2+
430	F₂O	Difluorine monoxide	f2o
431	SF₂⁺	sulfur difluoride cation	sf2+
432	Cl₂O	Dichlorine monoxide	cl2o
433	BrOCl	Bromine hypochlorite	brocl
434	BrOBr	Bromine oxide	brobr
435	I₃^-	triiodide	i3-
436	HCCF⁺	fluoroacetylene cation	hccf+
437	HFCO	formyl fluoride	hfco
438	COHCl	Formyl chloride	cohcl
439	COHBr	Formyl bromide	cohbr
440	BHF₂	Difluoroborane	bhf2
441	BHCl₂	Borane, dichloro-	bhcl2
442	HOClO	Chlorous acid	hoclo
443	CH₂FCl	fluorochloromethane	ch2fcl
444	CH₂FI	fluoroiodomethane	ch2fi
445	CH₂ClI	chloroiodomethane	ch2cli
446	CH₂BrI	bromoiodomethane	ch2bri
447	CH₂I₂	Diiodomethane	ch2i2
448	CH₂CHF⁺	fluoroethene cation	ch2chf+
449	C₂H₃Cl	Ethene, chloro-	ch2chcl
450	C₂H₃Br	vinyl bromide	c2h3br
451	C₂H₃I	Vinyl iodide	c2h3i
452	CH₃OCl	methyl hypochlorite	ch3ocl
453	C₂H₅F	fluoroethane	c2h5f
454	CH₃CH₂Cl	Ethyl chloride	c2h5cl
455	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
456	C₂H₅I	Ethyl iodide	c2h5i
457	XeF₂	Xenon difluoride	xef2
458	C₄⁺	Carbon tetramer cation	c4+
459	C₂H₃CCH	1-Buten-3-yne	c2h3cch
460	H₂CCCCH₂	Butatriene	h2cccch2
461	C₄H₆	Cyclobutene	c822355
462	C₄H₆	Methylenecyclopropane	c6142730
463	CH₂CCHCH₃	1,2-Butadiene	butad12
464	CH₃CCCH₃	2-Butyne	c503173
465	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
466	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
467	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
468	B(CH₃)₃	trimethylborane	bme3
469	Al(CH₃)₃	trimethyl aluminum	tma
470	C(CH₃)₃	Tert-butyl radical	tbutyl
471	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
472	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
473	CH₃CH(CH₃)CH₃	Isobutane	isobutane
474	SiH(CH₃)₃	trimethylsilane	trimsi
475	C₂N₂⁺	Cyanogen cation	c2n2+
476	P₄	Phosphorus tetramer	p4
477	HCCCN	Cyanoacetylene	hcccn
478	C₃H₃N	acrylonitrile	ch2chcn
479	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
480	C₃H₇N	Cyclopropylamine	cpram
481	C₃H₇N	Azetidine	azet
482	C₂H₈N₂	Ethylenediamine	ethdiam
483	CH₃NHNHCH₃	dimethyl hydrazine	dmh
484	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
485	N(CH₃)₃	Trimethylamine	trimeam
486	As(CH₃)₃	trimethyl arsine	tmas
487	Li₂O₂	dilithium dioxide	li2o2
488	Na₂O₂	disodium dioxide	na2o2
489	B₂O₂	Diboron dioxide	b2o2
490	CO₃	Carbon trioxide	co3
491	CO₃^--	carbonate	co3--
492	NO₃	Nitrogen trioxide	no3
493	SO₃^-	Sulfur trioxide anion	so3-
494	SO₃⁺	Sulfur trioxide cation	so3+
495	TeO₃	Tellurium trioxide	teo3
496	HCO₃^-	bicarbonate anion	hco3-
497	HSO₃	Hydroxysulfonyl radical	hso3
498	C₂H₂CO	cyclopropenone	c2h2co
499	HCCCHO	2-propynal	hcccho
500	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
501	H₂CO₃	Carbonic acid	h2co3
502	H₂CS₃	thiocarbonic acid	h2cs3
503	C₂H₃NO	Nitrosoethylene	c2h3no
504	CH₃COO^-	acetate anion	ch3coo-
505	CH₃ONO	Methyl nitrite	ch3ono
506	H₃BO₃	Boric acid	h3bo3
507	C₃H₄O	2-Propyn-1-ol	c107197
508	C₃H₄O	allenol	c9000071
509	C₃H₄O	Cyclopropanone	cpone
510	C₃H₄O	Methylketene	c6004440
511	NH₂CONH₂⁺	Urea cation	urea+
512	NH₂CSNH₂	Thiourea	thiourea
513	C₂H₄O₂	1,3-dioxetane	c2h4o2
514	CH₃COOH	Acetic acid	ch3cooh
515	CH₃OCHO	methyl formate	ch3ocho
516	CHOCH₂OH	hydroxy acetaldehyde	haa
517	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
518	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
519	HCOOHH₂O	Formic acid water dimer	hcoohh2o
520	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
521	CH₃CONH₂	Acetamide	acetamide
522	C₂H₅OO	ethylperoxy radical	c2h5oo
523	C₃H₆O	Propylene oxide	prox
524	CH₃COCH₃	Acetone	acetone
525	C₃H₆S	Thietane	thietane
526	C₃H₆S	Thiirane, methyl-	methiirane
527	C₂H₆O₂	1,2-Ethanediol	ethdiol
528	CH₃OOCH₃	dimethylperoxide	dmp
529	CH₃SOCH₃	Dimethyl sulfoxide	dmso
530	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
531	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
532	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
533	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
534	C₃H₇SH	1-Propanethiol	prsh
535	CH₃CHSHCH₃	2-Propanethiol	isoprsh
536	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
537	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
538	Na₂F₂	Sodium Fluoride Dimer	na2f2
539	Na₂Cl₂	Disodium dichloride	na2cl2
540	C₂F₂	difluoroacetylene	c2f2
541	C₂Cl₂	dichloroacetylene	c2cl2
542	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
543	ClNO₂	Nitryl chloride	clno2
544	BrONO	Bromine nitrite	brono
545	N₂F₂	(Z)-Difluorodiazene	n2f2_z
546	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
547	COFCl	Carbonic chloride fluoride	cofcl
548	CCl₂O	Phosgene	cl2co
549	COBr₂	Carbonic dibromide	cobr2
550	BF₃^-	Borane, trifluoro- anion	bf3-
551	AlF₂Cl	Aluminum chloride difluoride	alclf2
552	AlFCl₂	Aluminum dichloride fluoride	alcl2f
553	AlCl₃	Aluminum trichloride	alcl3
554	AlBr₃	Aluminum Bromide	albr3
555	ClO₃	Chlorine trioxide	clo3
556	ClO₃^-	chlorate anion	clo3-
557	BrO₃^-	Bromate anion	bro3-
558	CF₃	Trifluoromethyl radical	cf3
559	CCl₃	Trichloromethyl radical	ccl3
560	CCl₃^-	Trichloromethyl anion	ccl3-
561	CCl₃⁺	Trichloromethyl cation	ccl3+
562	SiCl₃	trichlorosilyl radical	sicl3
563	SiCl₃⁺	trichlorosilyl cation	sicl3+
564	FSSF	Difluorodisulfane	fssf
565	S₂F₂	Thio-thionyl fluoride	s2f2
566	SOCl₂	thionyl chloride	socl2
567	SeOCl₂	selenium oxychloride	seocl2
568	NF₃^-	Nitrogen trifluoride anion	nf3-
569	NF₃⁺	Nitrogen trifluoride cation	nf3+
570	PF₃	Phosphorus trifluoride	pf3
571	AsF₃	Arsenic trifluoride	asf3
572	PCl₃	Phosphorus trichloride	pcl3
573	SbF₃	Antimony Trifluoride	sbf3
574	SbCl₃	Antimony Trichloride	sbcl3
575	AsBr₃	Arsenic tribromide	asbr3
576	NI₃	Nitrogen triiodide	ni3
577	PI₃	Phosphorus triiodide	pi3
578	ClSSCl	Disulfur dichloride	s2cl2
579	BrF₃	Bromine trifluoride	brf3
580	IF₃	iodone trifluoride	if3
581	CHF₂Cl	difluorochloromethane	chf2cl
582	CHFCl₂	fluorodichloromethane	chfcl2
583	CHCl₃	Chloroform	chcl3
584	SiHCl₃	Trichlorosilane	sihcl3
585	CHF₂I	difluoroiodomethane	chf2i
586	CHFClI	fluorochloroiodomethane	chfcli
587	CHCl₂I	dichloroiodomethane	chcl2i
588	CHClBr₂	Methane, dibromochloro-	chclbr2
589	CHBr₃	bromoform	chbr3
590	CHI₃	Iodoform	chi3
591	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
592	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
593	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
594	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
595	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
596	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
597	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
598	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
599	CH₃COF	Acetyl fluoride	ch3cof
600	CH₂ClCHO	chloroacetaldehyde	ch2clcho
601	CH₃COCl	Acetyl Chloride	ch3cocl
602	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
603	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
604	CH₂CFCH₃	2-fluoropropene	2fpro
605	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
606	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
607	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
608	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
609	CH₃CH₂CH₂Br	n-propyl bromide	prbr
610	CH₃CHBrCH₃	i-propyl bromide	iprbr
611	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
612	C₅H₅^-	cylopentadienyl anion	c5h5-
613	C₅H₆	1,3-Cyclopentadiene	c542927
614	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
615	C₅H₆	3-Penten-1-yne, (E)-	c2004695
616	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
617	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
618	C₅H₆	Cyclopropylacetylene	c6746947
619	C₅H₇	1,3-pentadienyl radical	pdyl
620	C₅H₇	cyclopentenyl radical	cpyl
621	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
622	C₅H₈	1,2-Pentadiene	c591957
623	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
624	C₅H₈	1,3-Pentadiene, (E)-	c2004708
625	C₅H₈	1,4-Pentadiene	c591935
626	C₅H₈	2,3-Pentadiene	c591968
627	C₅H₈	Cyclobutane, methylene-	c1120565
628	C₅H₈	Cyclopentene	c142290
629	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
630	C₅H₁₀	1-Butene, 2-methyl-	c563462
631	C₅H₁₀	2-Butene, 2-methyl-	c513359
632	C₅H₁₀	2-Pentene, (E)-	c646048
633	C₅H₁₀	2-Pentene, (Z)-	c627203
634	C₅H₁₀	Cyclopentane	c287923
635	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
636	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
637	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
638	C₅H₁₂	Butane, 2-methyl-	buta2
639	C₅H₁₂	Pentane	pentane
640	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
641	Si(CH₃)₄	tetramethylsilane	tms
642	N₂O₃	Dinitrogen trioxide	n2o3
643	C₃H₂N₂	Malononitrile	c3h2n2
644	C₂H₃N₃	1H-1,2,4-Triazole	c288880
645	C₃H₄N₂	1H-Pyrazole	1hpyraz
646	C₄H₅N	(E)-2-Butenenitrile	c627269
647	C₄H₅N	(Z)-2-Butenenitrile	c1190767
648	C₄H₅N	2H-pyrrole	pyrrole2
649	C₄H₅N	3H-pyrrole	pyrrole3
650	C₄H₅N	Cyclopropanecarbonitrile	c5500210
651	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
652	C₃H₆N₂	3-Aminopropionitrile	c151188
653	C₅H₈	Bicyclo[2.1.0]pentane	c185944
654	C₅H₈	Spiropentane	c157404
655	C₄H₉N	Cyclobutylamine	cbam
656	C₄H₉N	Pyrrolidine	pyrrolidine
657	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
658	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
659	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
660	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
661	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
662	C₃O₂⁺	Carbon suboxide cation	c3o2+
663	CaCO₃	Calcium Carbonate	caco3
664	PO₄^---	phosphate	po4---
665	SO₄^--	sulfate	so4--
666	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
667	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
668	CH₃NO₃	Methyl nitrate	ch3no3
669	C₄H₄O	Furan	furan
670	C₄H₄O⁺	Furan cation	furan+
671	C₄H₄S	Thiophene	furans
672	C₃H₄O₂	β–Propiolactone	beta
673	C₃H₄O₂	2-Propenoic acid	propenoic2
674	C₃H₄O₂	propanedial	propanedial
675	C₃H₄O₂	propenalol	propenalol
676	C₂H₄O₃	trioxolane124	triox
677	HOCH₂COOH	Hydroxyacetic acid	hac
678	CH₂CHCONH₂	Acrylamide	c79061
679	CH₅N₃S	Hydrazinecarbothioamide	c79196
680	H₂NCH₂COOH	Glycine	glycine
681	C₄H₆O	cis-2-butenal	butenal2c
682	C₄H₆O	Cyclobutanone	cbutone
683	C₄H₆O	Furan, 2,3-dihydro-	furan23h
684	C₄H₆O	Furan, 2,5-dihydro-	furan25h
685	CHOCHCHCH₃	2-Butenal	butenal2
686	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
687	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
688	C₂H₆N₂O	Urea, methyl-	c598505
689	C₃H₆O₂	1,3-Dioxolane	dioxolane
690	CH₃COOCH₃	methyl acetate	aame
691	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
692	C₃H₇NO	dimethylformamide	dmf
693	C₃H₇NO	Propanamide	propanam
694	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
695	C₄H₈O	Cyclobutanol	c2919235
696	C₄H₈O	Furan, tetrahydro-	thf
697	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
698	CH₃COCH₂CH₃	2-Butanone	buta2one
699	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
700	CHOCH₂CH₂CH₃	Butanal	butanal
701	C₃H₈O₂	1,3-Propanediol	c504632
702	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
703	C₃H₈O₂	Methane, dimethoxy-	c109875
704	C₃H₈O₂	Propylene glycol	c57556
705	C₃H₈S₂	1,3-Propanedithiol	c109808
706	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
707	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
708	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
709	C₄H₁₀O	Ethoxy ethane	etoet
710	C₄H₁₀O	Propane, 2-methoxy-	c598538
711	C₄H₁₀O⁺	1-Butanol cation	butanol1+
712	C₂H₅SC₂H₅	Diethyl sulfide	etset
713	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
714	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
715	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
716	FNO₃	Fluorine nitrate	fno3
717	TiCl₄	Titanium tetrachloride	ticl4
718	ClO₄^-	perchlorate anion	clo4-
719	BF₄^-	tetrafluoroboron anion	bf4-
720	ClFO₃	Perchloryl fluoride	clfo3
721	SO₂Cl₂	Sulfuryl chloride	so2cl2
722	F₃NO	Nitrogen trifluoride oxide	f3no
723	F₃PO	Phosphoryl fluoride	pf3o
724	Cl₃PO	Phosphoryl chloride	pcl3o
725	CF₄	Carbon tetrafluoride	cf4
726	SiF₄	Silicon tetrafluoride	sif4
727	CFCl₃	Trichloromonofluoromethane	cfcl3
728	CCl₄	Carbon tetrachloride	ccl4
729	CCl₄⁺	Carbon tetrachloride cation	ccl4+
730	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
731	SiCl₄	Silane, tetrachloro-	sicl4
732	CF₃I	trifluoroiodomethane	cf3i
733	CBrCl₃	Methane, bromotrichloro-	cbrcl3
734	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
735	GeCl₄	Germanium Tetrachloride	gecl4
736	CCl₃I	trichloroiodomethane	ccl3i
737	CFClBrI	fluorochlorobromoiodomethane	cfclbri
738	CF₂I₂	difluorodiiodomethane	cf2i2
739	CCl₂I₂	dichlorodiiodomethane	ccl2i2
740	CBr₃I	tribromoiododmethane	cbr3i
741	GeBr₄	Germanium tetrabromide	gebr4
742	CI₄	tetraiodomethane	ci4
743	SiI₄	silicon tetraiodide	sii4
744	C₂HF₃	Trifluoroethylene	c2hf3
745	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
746	CHClCCl₂	Trichloroethylene	chclccl2
747	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
748	HSO₃F	Fluorosulfonic acid	hso3f
749	CHClCCHCl	1,3-dichloroallene	chclcchcl
750	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
751	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
752	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
753	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
754	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
755	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
756	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
757	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
758	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
759	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
760	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
761	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
762	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
763	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
764	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
765	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
766	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
767	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
768	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
769	C₄H₉F	1-fluorobutane	butaf1
770	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
771	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
772	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
773	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
774	XeF₄	Xenon tetrafluoride	xef4
775	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
776	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
777	C₆H₄	Benzyne	benzyne
778	C₆H₅	phenyl	phenyl
779	C₆H₆	2,4-Hexadiyne	hexadiyne
780	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
781	C₆H₆	Benzene	benzene
782	C₆H₆⁺	Benzene cation	c6h6+
783	C₆H₈	(E)-hexa-1,3,5-triene	c821078
784	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
785	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
786	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
787	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
788	C₆H₈	3-Methylenecyclopentene	c930267
789	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
790	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
791	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
792	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
793	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
794	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
795	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
796	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
797	C₆H₁₀	1-Hexyne	hexyne1
798	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
799	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
800	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
801	C₆H₁₀	2-Hexyne	c764352
802	C₆H₁₀	cyclohexene	cyclohexene
803	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
804	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
805	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
806	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
807	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
808	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
809	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
810	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
811	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
812	C₆H₁₂	3-methylenepentane	c760214
813	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
814	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
815	C₆H₁₂	Cyclohexane	cyclohexane
816	C₆H₁₂	Cyclopentane, methyl-	c96377
817	C₆H₁₂	Ethylcyclobutane	c4806615
818	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
819	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
820	C₆H₁₄	Hexane	hexane
821	C₆H₁₄	Pentane, 2-methyl-	penta2
822	C₆H₁₄	Pentane, 3-methyl-	penta3
823	C₄N₂	2-Butynedinitrile	c4n2
824	C₂H₂N₄	sym-tetrazine	ttz
825	C₃H₃N₃	1,3,5-Triazine	triazine135
826	CH₃N₅	5-Aminotetrazole	c4418615
827	C₄H₄N₂	1,3-Diazine	diazine13
828	C₄H₄N₂	Pyrazine	pyrazine
829	C₄H₄N₂	Pyridazine	pyridazine
830	C₄H₄N₂	Succinonitrile	c110612
831	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
832	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
833	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
834	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
835	C₅H₅N	E-2,4-pentadienenitrile	bdcn
836	C₅H₅N	Pyridine	pyridine
837	B₃N₃H₆	borazine	borazine
838	C₆H₆	Fulvene	fulvene
839	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
840	C₅H₇N	(E)-2-Pentenenitrile	c26294984
841	C₅H₇N	(E)-3-Pentenenitrile	c16529661
842	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
843	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
844	C₅H₇N	Cyclobutanecarbonitrile	c4426113
845	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
846	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
847	C₅H₉N	Pentanenitrile	c110598
848	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
849	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
850	C₅H₁₁N	Cyclopentanamine	cypentam
851	C₅H₁₁N	Piperidine	piper
852	C₄H₁₂N₂	1,2-Butanediamine	c4426486
853	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
854	Li₂CO₃	Lithium Carbonate	li2co3
855	C₂O₄^--	oxalate anion	c2o4
856	C₂H₃NO₃	Oxamic acid	oxamic
857	C₄H₄O₂	2(5H)-Furanone	furanone
858	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
859	C₂H₄N₂O₂	Oxalamide	oxalamide
860	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
861	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
862	C₂H₄O₄	Formic acid dimer	fadimer
863	C₄H₅NO	3-Methylisoxazole	isox3m
864	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
865	C₄H₅NS	4-Methylthiazole	c693958
866	C₅H₆S	Thiophene, 2-methyl-	c554143
867	C₅H₆S	Thiophene, 3-methyl-	c616444
868	C₄H₆O₂	2,3-Butanedione	c431038
869	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
870	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
871	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
872	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
873	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
874	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
875	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
876	C₄H₆OS	Vinyl sulfoxide	c1115157
877	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
878	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
879	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
880	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
881	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
882	C₄H₇NO	2-Pyrrolidinone	c616455
883	C₄H₇NO	Methacrylamide	c79390
884	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
885	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
886	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
887	CH₃CH(NH₂)COOH	Alanine	alanine
888	CH₃NHCH₂COOH	Sarcosine	sarcosine
889	NH₂CH₂CH₂COOH	β–alanine	betaalanine
890	NH₂COOC₂H₅	Urethane	urethane
891	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
892	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
893	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
894	NH₂CONHC₂H₅	Urea, ethyl-	c625525
895	C₄H₈O₂	1,3-Dioxane	dioxan13
896	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
897	C₄H₈O₂	1,4-Dioxane	dioxan14
898	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
899	C₄H₈OS	s-Ethyl thioacetate	c625605
900	C₃H₈O₃	1,2,3-Propanetriol	glycerin
901	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
902	C₄H₉NO	Butanamide	c541355
903	C₄H₉NO	Propanamide, 2-methyl-	c563837
904	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
905	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
906	C₅H₁₀O	2-Pentanone	mpk
907	C₅H₁₀O	Cyclopentanol	c96413
908	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
909	C₅H₁₀O	Pentanal	pal
910	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
911	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
912	C₅H₁₀S	Cyclopentanethiol	c1679078
913	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
914	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
915	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
916	C₄H₁₀O₂	1,3-Butanediol	budiol13
917	C₄H₁₀O₂	1,4-Butanediol	budiol14
918	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
919	C₄H₁₀OS	Diethyl sulfoxide	c70291
920	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
921	C₄H₁₁NO	Diethylhydroxylamine	c3710847
922	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
923	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
924	C₅H₁₂O	1-Pentanol	pentanol1
925	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
926	C₅H₁₂O	2-Pentanol	peol2
927	C₅H₁₂O	3-Pentanol	pentan3ol
928	C₅H₁₂O	Butane, 1-methoxy-	meobu
929	C₅H₁₂O	Propane, 1-ethoxy-	proet
930	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
931	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
932	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
933	C₅H₁₂S	1-Pentanethiol	c110667
934	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
935	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
936	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
937	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
938	C₅H₁₂S	Ethyl propyl sulfide	c4110503
939	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
940	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
941	CF₃CN	Acetonitrile, trifluoro-	cf3cn
942	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
943	B₂F₄	Diboron tetrafluoride	b2f4
944	C₂F₄	Tetrafluoroethylene	c2f4
945	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
946	C₂FCl₃	fluorotrichloroethene	c2fcl3
947	C₂Cl₄	Tetrachloroethylene	c2cl4
948	PF₅	Phosphorus pentafluoride	pf5
949	AsF₅	Arsenic pentafluoride	asf5
950	PCl₅	Phosphorus pentachloride	pcl5
951	SbCl₅	Antimony pentachloride	sbcl5
952	BrF₅	bromine pentafluoride	brf5
953	ClF₅	chlorinepentafluoride	clf5
954	IF₅	pentafluoroiodine	if5
955	CF₃CHO	trifluoroacetaldehyde	cf3cho
956	CCl₃CHO	trichloroacetaldehyde	ccl3cho
957	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
958	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
959	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
960	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
961	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
962	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
963	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
964	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
965	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
966	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
967	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
968	C₆H₅CH₂	benzyl radical	benzyl
969	C₆H₅CH₃	toluene	toluene
970	C₇H₈	cycloheptatriene	cht
971	C₇H₈	Norbornadiene	norbor
972	C₇H₈	Quadricyclane	qucy
973	C₇H₁₂	Norbornane	nor
974	C₇H₁₆	2-methylhexane	2mhex
975	C₇H₁₆	3-methylhexane	hex3m
976	C₇H₁₆	heptane	heptane
977	C₆H₇N	2-Methylpyridine	mp
978	C₆H₅NH₂	aniline	aniline
979	C₆H₁₃N	2-Methylpiperidine	pip2m
980	C₆H₁₃N	cyclohexanamine	cham
981	N₂O₅	Dinitrogen pentoxide	n2o5
982	C₄H₂O₃	Maleic Anhydride	malan
983	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
984	C₅H₄O₂	furfural	furfural
985	C₆H₅O	phenoxy radical	phenoxy
986	C₅H₅NO	2(1H)-Pyridinone	c72762006
987	C₅H₅NO	2(3H)-Pyridinone	c9000048
988	C₅H₅NO	2(5H)-Pyridinone	c9000037
989	C₅H₅NO	2-Pyridinol	c109104
990	C₅H₅NO	3(2H)-Pyridinone	c9000004
991	C₅H₅NO	3(4H)-Pyridinone	c9000026
992	C₅H₅NO	3(6H)-Pyridinone	c9000015
993	C₅H₅NO	3-Pyridinol	c109002
994	C₅H₅NO	4(1H)-Pryidinone	c9000060
995	C₅H₅NO	4(3H)-Pryidinone	c9000059
996	C₅H₅NO	4-Pyridinol	c626642
997	C₆H₅OH	phenol	phenol
998	C₆H₆O	2,4-Cyclohexadienone	c24599573
999	C₆H₅SH	Benzenethiol	phsh
1000	C₄H₈O₂S	Sulfolane	sulfolane
1001	CH(C₂H₃)₃	trivinyl methane	tvm
1002	C₆H₁₀O	cyclohexanone	chexo
1003	C₆H₁₂O	hexanal	c6h12o
1004	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1005	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1006	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1007	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1008	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1009	C₆H₅F	Fluorobenzene	bzf
1010	C₆H₅Cl	chlorobenzene	bzcl
1011	C₆H₅Br	bromobenzene	bzbr
1012	C₆H₅CCH	phenylacetylene	phac
1013	C₆H₅CHCH₂	Styrene	styrene
1014	C₈H₈	cubane	cubane
1015	C₈H₈	cyclooctatetraene	cot
1016	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1017	CH₃C₆H₄CH₃	meta-xylene	mxylene
1018	CH₃C₆H₄CH₃	paraxylene	pxylene
1019	C₈H₁₆	cyclooctane	cyclooct
1020	C₈H₁₈	Octane	c8h18
1021	C₆H₅CN	phenyl cyanide	phcn
1022	C₄O₄^--	squarate dianion	c4o4--
1023	S₈	Octasulfur	s8
1024	C₆H₄O₂	parabenzoquinone	pbq
1025	C₄H₄N₂O₂	Uracil	uracil
1026	C₆H₅OCH₃	Anisole	anisole
1027	C₆H₁₂O₂	Methyl pivalate	c598981
1028	C₆H₁₂O₂	Hexanoic acid	hexa
1029	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1030	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1031	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1032	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1033	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1034	C₂F₆	hexafluoroethane	c2f6
1035	IF₇	Iodine heptafluoride	if7
1036	C₆H₄F₂	metadifluorobenzene	mdfb
1037	C₆H₄F₂	orthodifluorobenzene	odfb
1038	C₆H₄F₂	1,4-difluorobenzene	pdfb
1039	C₉H₁₂	n-propyl benzene	prbz
1040	C₈H₇N	Indole	indole
1041	C₆H₅NO₂	Nitrobenzene	c6h5no2
1042	C₆H₅COOH	benzoic acid	benzo
1043	C₁₀H₁₆	adamantane	adamantane
1044	C₆N₄^-	tetracyanoethylene anion	tcne-
1045	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1046	C₃F₈	perfluoropropane	c3f8
1047	Fe(CO)₅	Iron pentacarbonyl	ipc
1048	Fe(C₅H₅)₂	ferrocene	fecp2
1049	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1050	C₁₂H₈	Acenaphthylene	acenaph
1051	C₁₂H₁₀	biphenyl	biphenyl
1052	C₆F₆	hexafluorobenzene	c6f6
1053	C₁₃H₁₀	Fluorene	fluorene
1054	C₁₄H₁₀	Anthracene	anth
1055	C₁₄H₁₀	Phenanthrene	phenanthrene
1056	C₁₈H₁₂	Tetracene	tetracene
1057	C₆₀	Buckminsterfullerene	c60

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities