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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	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	CuH	Copper monohydride	¹Σ	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	TiH	Titanium monohydride	⁴Φ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
30	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
31	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH	Scandium monohydride	¹Σ	C_∞v
49	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₂^-	boron dihydride anion	³B₁	C_2v
53	BH₂^-	boron dihydride anion	¹A₁	C_2v
54	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	GaH₃	Gallium trihydride	¹A₁^'	D_3h
63	BH₄	borohydride	²B₂	C_2v
64	BH₄^-	borohydride anion	¹A₁	T_d
65	C	Carbon atom	³P₀	K_h
66	C	Carbon atom	³P₁	K_h
67	C^-	Carbon atom anion	²D	K_h
68	C⁺	Carbon atom cation	²P	K_h
69	Si	Silicon atom	³P	K_h
70	Si	Silicon atom	¹S	K_h
71	Si^-	Silicon atom anion	⁴S	K_h
72	Si⁺	Silicon atom cation	²P	K_h
73	Ge	Germanium atom	³P	K_h
74	Ge^-	Germanium anion	⁴S	K_h
75	Ge⁺	Germanium cation	²P	K_h
76	CH	Methylidyne	²Π_1/2	C_∞v
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	¹A₁	C_2v
89	SiH₂	silicon dihydride	³B₁	C_2v
90	GeH₂	germylene	¹A₁	C_2v
91	GeH₂^-	germylene anion	²B₁	C_2v
92	CH₃	Methyl radical	²A₁	D_3h
93	CH₃^-	methyl anion	¹A₁	C_3v
94	CH₃⁺	methyl cation	¹A₁^'	D_3h
95	SiH₃	Silyl radical	²A₁	C_3v
96	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
97	GeH₃	Germyl radical	²A₁	C_3v
98	GeH₃⁺	germyl cation	¹A₁^'	D_3h
99	CD₄	methane-d4	¹A₁	T_d
100	CH₂D₂	methane-d2	¹A₁	C_2v
101	CH₃D	methane-d	¹A₁	C_3v
102	CH₄	Methane	¹A₁	T_d
103	CH₄^-	Methane anion	²A₁	T_d
104	CH₄^-	Methane anion	²A₁	C_3v
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N	Nitrogen atom	²D	K_h
112	N⁺	Nitrogen atom cation	³P	K_h
113	P	Phosphorus atom	⁴S	K_h
114	V	Vanadium atom	⁴F	K_h
115	V⁺	Vanadium atom cation	⁵D	K_h
116	As	Arsenic atomic	⁴S	K_h
117	As^-	Arsenic anion	³P	K_h
118	As⁺	Arsenic cation	³P	K_h
119	PH	phosphorus monohydride	³Σ^-	C_∞v
120	AsH	Arsenic monohydride	³Σ	C_∞v
121	AsH	Arsenic monohydride	¹Σ	C_∞v
122	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
123	NH₂	Amino radical	²B₁	C_2v
124	NH₂⁺	Amino cation	³B₁	C_2v
125	NH₂⁺	Amino cation	¹A₁	C_2v
126	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
127	NH₃	Ammonia	¹A₁	C_3v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃	Phosphine	¹A₁	C_3v
131	PH₃⁺	Phosphine cation	²A₁	C_3v
132	AsH₃	Arsine	¹A₁	C_3v
133	AsH₃⁺	Arsine cation	²A₁	C_3v
134	AsH₄⁺	Arsonium
135	NH₄	Ammonium radical
136	NH₄⁺	ammonium cation	¹A₁	T_d
137	PH₄	Phosphoranyl radical
138	PH₄⁺	phosphonium cation
139	O	Oxygen atom	³S	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	DS	Mercapto-d	²Π	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	D₂O	Deuterium oxide	¹A₁	C_2v
161	H₂O	Water	¹A₁	C_2v
162	H₂O^-	water anion	²A₁	C_2v
163	H₂O^-	water anion	²A^'	C_s
164	H₂O⁺	water cation	²B₁	C_2v
165	HDO	Water-d1	¹A₁	C_2v
166	H₂S	Hydrogen sulfide	¹A₁	C_2v
167	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
168	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
169	H₂Se	Hydrogen selenide	¹A₁	C_2v
170	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
171	H₃O⁺	hydronium cation	¹A₁	C_3v
172	H₃S⁺	Sulfonium cation	¹A₁	C_3v
173	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
174	F	Fluorine atom	²P	K_h
175	F^-	Fluorine atom anion	¹S	K_h
176	F⁺	Fluorine atom cation	³S	K_h
177	F⁺	Fluorine atom cation	¹D	K_h
178	Cl	Chlorine atom	²P	K_h
179	Cl^-	Chlorine atom anion	¹S	K_h
180	Cl⁺	Chlorine atom cation	³P	K_h
181	Cl⁺	Chlorine atom cation	¹D	K_h
182	Br	Bromine atom	²P	K_h
183	Br^-	Bromine atom anion	¹S	K_h
184	Br⁺	Bromine atom cation	³P	K_h
185	HF	Hydrogen fluoride	¹Σ	C_∞v
186	HF^-	hydrogen fluoride anion	²Σ	C_∞v
187	HF⁺	hydrogen fluoride cation	²Π	C_∞v
188	HCl	Hydrogen chloride	¹Σ	C_∞v
189	HCl^-	hydrogen chloride anion	²Σ	C_∞v
190	HCl⁺	hydrogen chloride cation	²Π	C_∞v
191	HBr	hydrogen bromide	¹Σ	C_∞v
192	HBr^-	hydrogen bromide anion	²Σ	C_∞v
193	HBr⁺	hydrogen bromide cation	²Π	C_∞v
194	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
195	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
196	Ne	Neon atom	¹S	K_h
197	Ne	Neon atom
198	Ne⁺	Neon atom cation	²P	K_h
199	Ar	Argon atom	¹S	K_h
200	Kr	Krypton atom	¹S	K_h
201	Kr⁺	Krypton cation	²P	K_h
202	HeLi⁺	Helium Lithium cation
203	NeH	neon hydrogen	²Σ	C_∞v
204	ArH⁺	Argon hydride cation	¹Σ	C_∞v
205	KrH⁺	Protonated Krypton	¹Σ	C_∞v
206	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
207	Li₂	Lithium diatomic	¹Σ_g	D_∞v
208	NaLi	lithium sodium	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	LiBe	Lithium Beryllium	²Σ	C_∞v
213	LiMg	Lithium magnesium	²Σ	C_∞v
214	NaBe	Sodium Beryllium	²Σ	C_∞v
215	NaMg	Sodium Magnesium	²Σ	C_∞v
216	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
217	Be₂	Beryllium diatomic	³Π_g	D_∞h
218	BeMg	Beryllium Magnesium	¹Σ	C_∞v
219	Mg₂	Magnesium 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	BC	boron monocarbide	⁴Σ^-	C_∞v
245	AlC	Aluminum carbide	⁴Σ	C_∞v
246	BSi	Boron silicide	⁴Σ	C_∞v
247	BSi	Boron silicide	²Σ	C_∞v
248	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
249	C₂	Carbon diatomic	³Σ_g^-
250	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
251	SiC	silicon monocarbide	³Σ	C_∞v
252	SiC	silicon monocarbide	¹Σ	C_∞v
253	GeC	Germanium monocarbide	¹Σ	C_∞v
254	GeC	Germanium monocarbide
255	SiGe	Silicon Germanium
256	Ge₂	Germanium diatomic	³Σ_g	D_∞h
257	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
258	C₂H	Ethynyl radical	²Σ	C_∞v
259	C₂H^-	Ethynyl anion	¹Σ	C_∞v
260	C₂H₂	Acetylene	¹Σ_g	D_∞h
261	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
262	C₂H₂⁺	acetylene cation
263	CCH₂	vinylidene	³B₂	C_2v
264	H₂CC^-	vinylidene anion
265	HCCH^-	acetylene anion
266	HCCH^-	acetylene anion
267	Si₂H₂	disilyne
268	Si₂H₂	disilyne
269	Si₂H₂	disilyne
270	Si₂H₂	disilyne
271	CH₃Li	methyl lithium	¹A₁	C_3v
272	CH₂BH	methyleneborane	¹A₁	C_2v
273	C₂H₃	vinyl	²A^'	C_s
274	C₂H₃^-	vinyl anion	¹A^'	C_s
275	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
276	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
277	C₂H₄	Ethylene	¹A_g	D_2h
278	C₂H₄^-	Ethylene anion	²A_g	C_2h
279	C₂H₄⁺	Ethylene cation	²B₃	D₂
280	Si₂H₄	Disilene
281	Si₂H₄	Disilene
282	Si₂H₄	Disilene
283	CH₃BH₂	methylborane	¹A^'	C_s
284	C₂H₅	Ethyl radical	²A^'	C_s
285	C₂H₅^-	Ethyl anion	¹A^'	C_s
286	C₂H₆	Ethane	¹A_1g	D_3d
287	C₂H₆	Ethane	¹A₁^'	D_3h
288	C₂H₆⁺	ethane cation	²B_g	C_2h
289	C₂H₆⁺	ethane cation	²A_g	C_i
290	Si₂H₆	disilane	¹E_u	D_3d
291	GeH₃CH₃	methyl germane	¹A₁	C_3v
292	C₂H₇⁺	Ethane, protonated	¹A	C₂
293	LiN	Lithium Nitride	³Σ	C_∞v
294	LiP	Lithium monophosphide
295	LiP	Lithium monophosphide
296	BeN	Beryllium mononitride	⁴Σ	C_∞v
297	BeN	Beryllium mononitride	²Π	C_∞v
298	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
299	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
300	MgN	Magnesium Nitride
301	MgN	Magnesium Nitride
302	BP	Boron monophosphide	³Π	C_∞v
303	BP	Boron monophosphide	¹Σ	C_∞v
304	AlP	Aluminum monophosphide	³Σ	C_∞v
305	AlP	Aluminum monophosphide	³Π	C_∞v
306	AlP	Aluminum monophosphide	¹Σ	C_∞v
307	GaN	Gallium mononitride	³Π	C_∞v
308	GaN	Gallium mononitride	¹Σ	C_∞v
309	GaP	Gallium monophosphide	³Σ	C_∞v
310	GaP	Gallium monophosphide	¹Σ	C_∞v
311	GaAs	Gallium arsenide	³Π
312	GaAs	Gallium arsenide	¹Σ
313	BN	boron nitride	³Π	C_∞v
314	BN	boron nitride	¹Σ	C_∞v
315	CN	Cyano radical	²Σ	C_∞v
316	CN^-	cyanide anion	¹Σ	C_∞v
317	SiP	Silicon monophosphide	²Π	C_∞v
318	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
319	N₂	Nitrogen diatomic
320	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
321	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
322	PN	Phosphorus mononitride	¹Σ	C_∞v
323	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
324	AsN	Arsenic mononitride	¹Σ	C_∞v
325	AsP	Arsenic monophosphide	¹Σ	C_∞v
326	HNC	hydrogen isocyanide	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	¹Σ	C_∞v
331	HCP⁺	Phosphaethyne cation
332	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
333	LiNH₂	lithium amide
334	HBNH	Boranimine	¹Σ	C_∞v
335	CNH₂	Aminomethylidyne radical	²B₂	C_2v
336	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
337	HCNH	methyleneazane	²A^'	CS cis
338	HCNH	methyleneazane	²A^'	CS trans
339	H₂NN	Isodiazene
340	N₂H₂	(E)-diazene	¹A_g	C_2h
341	N₂H₂	(Z)-Diazene	¹A₁	C_2v
342	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
343	CH₂NH	Methanimine	¹A^'	C_s
344	CH₂NH⁺	Methanimine cation
345	CHNH₂	aminomethylene
346	CHNH₂⁺	Aminocarbene cation
347	CH₂PH	Phosphaethene	¹A^'	C_s
348	BH₂NH₂	Boranamine
349	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
350	N₂H₄	Hydrazine	¹A	C₂
351	N₂H₄⁺	hydrazine cation	²A_G	C_2h
352	CH₃NH₂	methyl amine	¹A^'	C_s
353	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
354	CH₃PH₂	Methyl phosphine	¹A^'	C_s
355	SiH₃NH₂	Silane, amino
356	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
357	BH₃PH₃	borane phosphine
358	BH₃NH₃	borane ammonia	¹A₁	C_3v
359	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
360	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
361	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
362	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
363	N₂H₇⁺	ammonia ammonium dimer
364	LiO	lithium oxide	²Σ	C_∞v
365	LiS	Lithium monosulfide	²Π	C_∞v
366	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
367	NaO	sodium monoxide	²Σ	C_∞v
368	NaS	Sodium sulfide	²Π	C_∞v
369	LiSe	Lithium monoselenide
370	BeO	beryllium oxide	¹Σ	C_∞v
371	BeO⁺	Beryllium monoxide cation	²Π	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	CS	carbon monosulfide	¹Σ	C_∞v
381	SiO	Silicon monoxide	¹Σ	C_∞v
382	SiS	silicon monosulfide	¹Σ	C_∞v
383	TiO	Titanium monoxide	³Δ	C_∞v
384	CSe	Carbon monoselenide	¹Σ	C_∞v
385	GeO	Germanium monoxide	¹Σ	C_∞v
386	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
387	GeS	Germanium monosulfide	¹Σ	C_∞v
388	SiSe	Silicon Monoselenide
389	SiSe⁺	Silicon Monoselenide cation
390	GeSe	Germanium monoselenide
391	NO	Nitric oxide	²Π	C_∞v
392	NO^-	nitric oxide anion	³Σ	C_∞v
393	NO⁺	nitric oxide cation	¹Σ	C_∞v
394	NS	Mononitrogen monosulfide	²Π	C_∞v
395	NS^-	nitrogen sulfide anion	³Σ	C_∞v
396	PO	Phosphorus monoxide	²Π	C_∞v
397	PS	phosphorus sulfide	²Σ	C_∞v
398	VO	Vanadium monoxide	⁴Σ^-
399	NSe	Nitrogen monoselenide	²Π	C_∞v
400	AsS	Arsenic monosulfide	²Π	C_∞v
401	PSe	Phosphorus monoselenide	²Π	C_∞v
402	AsSe	Arsenic monoselenide	²Π	C_∞v
403	O₂	Oxygen diatomic	³Σ_g	D_∞h
404	O₂	Oxygen diatomic	¹Δ_g	D_∞h
405	O₂^-	oxygen diatomic anion	²Π	D_∞h
406	O₂^--	dioxygen dianion
407	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
408	SO	Sulfur monoxide	³Σ	C_∞v
409	SO	Sulfur monoxide	¹Σ	C_∞v
410	SO⁺	sulfur monoxide cation	²Π	C_∞v
411	S₂	Sulfur diatomic	³Σ_g	D_∞h
412	SeO	Selenium monoxide	³Σ	C_∞v
413	Se₂	Selenium diatomic	³Σ_g	D_∞h
414	LiOH	lithium hydroxide	¹Σ	C_∞v
415	BeOH	beryllium monohydroxide	²A^'	C_s
416	BeOH	beryllium monohydroxide	²Σ	C_∞v
417	HBO	Boron hydride oxide	¹Σ	C_∞v
418	HBS	hydrogen boron sulfide	¹Σ	C_∞v
419	COH	Hydroxymethylidyne
420	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
421	HCO	Formyl radical	²A^'	C_s
422	HCO^-	formyl anion	¹A^'	C_s
423	HCO⁺	Formyl cation	¹Σ	C_∞v
424	HNO	Nitrosyl hydride	¹A^'	C_s
425	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
426	NOH	Hydroxyimidogen	³A^"	C_s
427	NOH⁺	O-protonated nitric oxide	²A^'	C_s
428	HNS^-	Sulfur imide anion	²A	C_s
429	HO₂	Hydroperoxy radical	²A^"	C_s
430	HO₂⁺	Hydroperoxy cation	³A^"	C_s
431	HSO⁺	Sulfur Monoxide, S-protonated
432	SOH	Sulfur Hydroxide
433	SOH⁺	Sulfur Monoxide, protonated
434	HS₂	Thiosulfeno radical	²A^"	C_s
435	H₂CO	Formaldehyde	¹A₁	C_2v
436	H₂CO^-	formaldehyde anion	²A^'	C_s
437	H₂CO^-	formaldehyde anion
438	H₂CO⁺	formaldehyde cation	²B₂	C_2v
439	HOCH	hydroxycarbene	¹A^'	CS trans
440	HOCH	hydroxycarbene	¹A^'	CS cis
441	H₂CS	Thioformaldehyde	¹A₁	C_2v
442	H₂CS^-	thioformaldehyde anion
443	H₂CS^-	thioformaldehyde anion
444	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
445	H₂CSe	Selenoformaldehyde
446	H₂NO	nitroxide	²B₁	C_2v
447	H₂NO	nitroxide	²A^'	C_s
448	H₂O₂	Hydrogen peroxide	¹A	C₂
449	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
450	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
451	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
452	H₂OO	water oxide
453	HOSH	hydrogen thioperoxide
454	H₂S₂	Disulfane	¹A	C₂
455	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
456	H₂Se₂	hydrogen diselenide
457	CH₂OH	Hydroxymethyl radical	²A	C₁
458	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
459	CH₃O^-	methoxy anion	¹A₁	C_3v
460	CH₃O⁺	Methoxy cation	³A₁	C_3v
461	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
462	NH₂OH	hydroxylamine	¹A^'	C_s
463	NH₂OH⁺	Hydroxylamine cation
464	NH₃O	Ammonia Oxide	¹A₁	C_3v
465	H₂POH	Phosphinous acid	¹A₁^'	CS trans
466	H₂POH	Phosphinous acid	¹A₁^'	CS cis
467	H₃PO	Phosphine oxide	¹A₁	C_3v
468	NH₂SH	Thiohydroxylamine
469	NH₂SH	Thiohydroxylamine
470	NH₃S	sulfidoazane
471	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
472	CH₃OH	Methyl alcohol	¹A^'	C_s
473	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
474	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
475	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
476	CH₃OH⁺	Methyl alcohol cation	²A	C₁
477	CH₃SH	Methanethiol	¹A^'	C_s
478	CH₃SH⁺	Methanethiol cation	²A^"	C_s
479	SiH₃OH	silanol
480	CH₃SeH	Methane selenol	¹A^'	C_s
481	NH₂OH₂⁺	protonated hydroxylamine
482	NH₃OH⁺	N-protonated hydroxylamine
483	H₂OH₂O	water dimer	¹A^'	C_s
484	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
485	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
486	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
487	LiF	lithium fluoride	¹Σ	C_∞v
488	LiCl	lithium chloride	¹Σ	C_∞v
489	NaF	sodium fluoride	¹Σ	C_∞v
490	NaF⁺	sodium fluoride cation	²Σ	C_∞v
491	NaCl	Sodium Chloride	¹Σ	C_∞v
492	LiBr	Lithium Bromide	¹Σ	C_∞v
493	LiF⁺	lithium fluoride cation	²Π	C_∞v
494	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
495	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
496	TiCl	Titanium Monochloride	⁴Σ	C_∞v
497	ZnF	Zinc monofluoride	²Σ	C_∞v
498	BF	Boron monofluoride	¹Σ	C_∞v
499	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
500	AlCl	Aluminum monochloride	¹Σ	C_∞v
501	ScF	Scandium monofluoride	¹Σ	C_∞v
502	BBr	Boron monobromide	¹Σ	C_∞v
503	GaF	Gallium monofluoride	¹Σ	C_∞v
504	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
505	AlBr	Aluminum monobromide
506	GaCl	Gallium monochloride	¹Σ_G	C_∞v
507	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
508	GaBr	Gallium monobromide
509	CF	Fluoromethylidyne	²Π	C_∞v
510	SiF	silicon monofluoride	²Π	C_∞v
511	SiF^-	silicon monofluoride anion	³Σ	C_∞v
512	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
513	SiCl	Clorosilylidyne	²Π	C_∞v
514	CBr	Carbon monobromide	²Π	C_∞v
515	GeF	Germanium monofluoride	²Π	C_∞v
516	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
517	GeCl	Germanium monochloride	²Π	C_∞v
518	GeCl⁺	Germanium monochloride cation
519	SiBr	Silicon monobromide	²Π	C_∞v
520	SiBr⁺	Silicon monobromide cation
521	NCl	nitrogen monochloride	³Σ	C_∞v
522	AsF	Arsenic monofluoride	³Σ	C_∞v
523	AsF	Arsenic monofluoride	¹Δ	C_∞v
524	NBr	nitrogen monobromide	³Σ^-	C_∞v
525	AsCl	Arsenic monochloride	³Σ	C_∞v
526	PBr	Phosphorus monobromide
527	FO	Oxygen monofluoride	²Π	C_∞v
528	ClO	Monochlorine monoxide	²Π	C_∞v
529	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
530	SF	Monosulfur monofluoride	²Π	C_∞v
531	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
532	SCl	sulfur monochloride	²Π	C_∞v
533	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
534	BrO	Bromine monoxide	²Π	C_∞v
535	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
536	BrO⁺	Bromine monoxide cation
537	SeF	Selenium monofluoride	²Π	C_∞v
538	SBr	Sulfur monobromide radical
539	SBr⁺	Sulfur monobromide cation
540	SeCl	Selenium monochloride	²Π	C_∞v
541	SeBr	Selenium monobromide
542	BrCl	Bromine monochloride	¹Σ	C_∞v
543	F₂	Fluorine diatomic	¹Σ_g	D_∞h
544	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
545	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
546	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
547	ClF⁺	clorine monofluoride cation	²Π	C_∞v
548	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
549	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
550	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
551	BrF	Bromine monofluoride	¹Σ	C_∞v
552	Br₂	Bromine diatomic	¹Σ_g	D_∞h
553	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
554	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
555	HCF	Fluoromethylene	¹A^'	C_s
556	HCF	Fluoromethylene	³A^"	C_s
557	HCCl	Chloromethylene	¹A^'	C_s
558	HCCl	Chloromethylene	³A^"	C_s
559	HSiF	fluorosilylene
560	HSiCl	Chlorosilylene
561	HSiBr	monobromosilylene
562	CHBr	bromomethylene	¹A^'	C_s
563	CHBr	bromomethylene	³A^"	C_s
564	HOF	Hypofluorous acid	¹A^'	C_s
565	HOCl	hypochlorous acid	¹A^'	C_s
566	HOCl⁺	hypochlorous acid cation
567	HOBr	Hypobromous acid	¹A^'	C_s
568	HOBr⁺	Hypobromous acid cation	²A^"	C_s
569	F₂H⁺	Fluorine, protonated	¹A^'	C_s
570	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
571	ClFH⁺	Chlorine fluoride, F-protonated
572	FClH⁺	Chlorine fluoride, Cl-protonated
573	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
574	CH₂Br	bromomethyl radical	²A^'	C_s
575	CH₂Br	bromomethyl radical
576	CH₂F	fluoromethyl radical	²A	C_s
577	CH₂F⁺	fluoromethyl cation
578	CH₂Cl⁺	chloromethyl cation
579	CH₂Cl	chloromethyl radical	²A^'	C_s
580	CH₂Cl	chloromethyl radical	²B₁	C_2v
581	NH₂Cl	chloramine	¹A^'	C_s
582	CH₃F⁺	methyl fluoride cation
583	CD₃F	methylfluoride-d3	¹A₁	C_3v
584	CH₃F	Methyl fluoride	¹A₁	C_3v
585	CD₃Cl	methyl chloride d3	¹A₁	C_3v
586	CH₃Cl	Methyl chloride	¹A₁	C_3v
587	CH₃Cl⁺	Methyl chloride cation
588	SiH₃F	monofluorosilane	¹A₁	C_3v
589	SiH₃Cl	chlorosilane	¹A₁	C₁
590	CH₃Br	methyl bromide	¹A₁	C_3v
591	GeH₃F	monofluorogermane
592	GeH₃Cl	monochlorogermane
593	SiH₃Br	bromosilane	¹A₁	C_3v
594	NH₃Cl⁺	protonated monochloroammonia
595	CH₃ClH⁺	methyl chloride, protonated
596	NH₄Cl	Ammonium chloride
597	LiNe⁺	Lithium Neon cation
598	Ne₂	Neon diatomic	¹Σ_g	D_∞h
599	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
600	Ar₂	Argon diatomic	¹S_g	D_∞h
601	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
602	Li₃	Lithium trimer	²B₂	C_2v
603	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
604	C₃	carbon trimer	¹Σ_g	D_∞h
605	C₃	carbon trimer	¹A₁	C_2v
606	SiC₂	Silicon dicarbide
607	C₃H₃	cyclopropenyl radical	²A^'	C_s
608	C₃H₄	cyclopropene	¹A₁	C_2v
609	CH₂CCH₂	allene	¹A₁	D_2d
610	CH₃CCH	propyne	¹A^'	C_3v
611	C₃H₅	Allyl radical	²A₂	C_2v
612	C₃H₅	Allyl radical	²A^"	C_s
613	C₃H₅⁺	Allyl cation	¹A₁	C_2v
614	CH₃CHCH	1-propenyl radical	²A^'	C_s
615	C₃H₆	Cyclopropane	¹A₁^'	D_3h
616	CH₂CHCH₃	Propene	¹A^'	C_s
617	C₃H₇	n-Propyl radical	²A^"	C₁
618	C₃H₇⁺	cyclopropane, protonated
619	CH₃CHCH₃	Isopropyl radical	²A	C₂
620	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
621	C₃H₈	Propane	¹A₁	C_2v
622	SiH₂(CH₃)₂	dimethylsilane	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	ZnCN	Zinc monocyanide	²Σ	C_∞v
631	ZnNC	Zinc isocyanide	²Σ	C_∞v
632	AlCN	Aluminum monocyanide
633	AlNC	Aluminum isocyanide
634	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
635	CNN	Diazocarbene
636	NCN	Cyanoimidogen	³Σ_g	D_∞h
637	NCN	Cyanoimidogen	¹Σ_g	D_∞h
638	N₃	azide radical	²Π_g	D_∞h
639	N₃⁺	azide cation	³Σ_g	D_∞h
640	N₃⁺	azide cation	³Σ	C_∞v
641	HCCN	cyanomethylene	³A^"	C_s
642	HCCN	cyanomethylene	³Σ	C_∞v
643	HCCN	cyanomethylene
644	HN₃	hydrogen azide	¹A^'	C_s
645	HN₃⁺	Hydrazoic acid cation
646	HNCNH	diiminomethane	¹A	C₂
647	NH₂CN	cyanamide	¹A₁	C_2v
648	HNNNH⁺	1,2-Triazadienium
649	NH₂NN⁺	hydrazoic acid, protonated
650	CH₃CN	Acetonitrile	¹A₁	C_3v
651	CH₃CN^-	acetonitrile anion	²E	C_3v
652	CH₃CN^-	acetonitrile anion	²A^'	C_s
653	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
654	CH₃NC	methyl isocyanide	¹A₁	C_3v
655	CHNCH₂	2H-Azirine
656	CHNHCH	1H-Azirine
657	H₂CCNH	Ethenimine
658	H₂CNCH	methyleneaminomethylene
659	HCCNH₂	Ethynamine
660	HCNCH₂⁺	2H-Azirine cation
661	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
662	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
663	NH₂CNH⁺	cyanamide, cn protonated
664	NH₃CN⁺	cyanamide, amine protonated
665	CH₂CHNH	vinylazine	²A^"	CS cis
666	CH₂CHNH	vinylazine	²A^"	CS trans
667	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
668	CH₃CHNH	ethanimine	¹A^'	CS NH down
669	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
670	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
671	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
672	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
673	CH₃CH₂NH₂	Ethylamine
674	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
675	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
676	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
677	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
678	Li₂O	dilithium oxide	¹Σ_g	D_∞h
679	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
680	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
681	Li₂S	dilithium sulfide	¹A₁	C_2v
682	Na₂O	disodium monoxide	¹Σ_g	Linear
683	Na₂O	disodium monoxide	¹A₁	C_2v
684	Na₂S	Sodium sulfide
685	Na₂S	Sodium sulfide
686	LiO₂	Lithium dioxide
687	NaO₂	Sodium superoxide
688	CCO	Dicarbon monoxide	³Σ	C_∞v
689	CCO	Dicarbon monoxide	¹Π	C_∞v
690	NCO	isocyanato radical	²Π	C_∞v
691	N₂O	Nitrous oxide	¹Σ	C_∞v
692	N₂O^-	Nitrous oxide anion	²A^'	C_s
693	NNS	Nitrogen sulfide	¹Σ	C_∞v
694	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
695	CO₂	Carbon dioxide	¹Σ_g	D_∞h
696	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
697	OCS	Carbonyl sulfide	¹Σ	C_∞v
698	CS₂	Carbon disulfide	¹Σ_g	D_∞h
699	CS₂^-	Carbon disulfide anion	²A₁	C_2v
700	TiO₂	Titanium dioxide	¹A₁	C_2v
701	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
702	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
703	OCSe	Carbonyl selenide	¹Σ	C_∞v
704	SCSe	Carbon sulfide selenide
705	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
706	CSe₂	Carbon diselenide	¹A₁	D_∞h
707	NO₂	Nitrogen dioxide	²A₁	C_2v
708	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
709	NSO	sulfinyl amidogen
710	SNO	Nitrogen oxide sulfide
711	AsO₂	Aresenic dioxide	²A₁	C_2v
712	O₃	Ozone	¹A₁	C_s
713	SO₂	Sulfur dioxide	¹A₁	C_2v
714	SSO	Disulfur monoxide	¹A^'	C_s
715	S₃	Sulfur trimer	¹A₁	C_2v
716	S₃	Sulfur trimer
717	S₃^-	Sulfur trimer anion	²B₁	C_2v
718	S₃⁺	Sulfur trimer cation	²B₂	C_2v
719	SeO₂	Selenium dioxide	¹A₁	C_2v
720	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
721	HCCO	ketenyl radical	²Π	C_∞v
722	HCCO	ketenyl radical	²A^"	C_s
723	HCNO	fulminic acid	¹Σ	C_∞v
724	HCNO	fulminic acid	¹A^'	C_s
725	HNCS	Isothiocyanic acid
726	HSCN	thiocyanic acid	¹A^'	C_s
727	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
728	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
729	HCOO	formate neutral radical	²A^'	C_s
730	HOCO	Hydrocarboxyl radical	¹A^'	cis
731	HOCO	Hydrocarboxyl radical	¹A^'	trans
732	O₃H⁺	protonated ozone	¹A^'	C_s
733	O₃H⁺	protonated ozone
734	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
735	C₂H₂O	Oxirene	¹A₁	C_2v
736	CH₂CO	Ketene	¹A₁	C_2v
737	CH₂CS	Thioketene
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	CH₂O₂	Dioxirane	¹A₁	C_2v
743	H₂COO	Dioxymethyl radical	²A^'	C_s
744	H₂COO⁺	dioxymethyl cation	²A^'	C_s
745	HCOOH	Formic acid	¹A^'	C_s
746	HCOOH	Formic acid
747	H₂O₃	Hydrogen trioxide	¹A	C₂
748	HSSSH	trisulfane	¹A	C₂
749	HSSSH	trisulfane	¹A^'	C_s
750	NaOCH₃	Sodium methoxide	¹A₁	C_3v
751	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
752	BH₃CO	Borane carbonyl	¹A₁	C_3v
753	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
754	CH₂COH⁺	ketene, protonated
755	CH₂NOH	formaldoxime	¹A^'	C_s
756	CH₃NO	nitrosomethane	¹A^'	C_s
757	CHONH₂	formamide	¹A^'	Planar
758	CHONH₂	formamide	¹A	Non-Planar
759	CNOH₃	1,2-oxaziridine	¹A	C₁
760	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
761	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
762	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
763	CHSNH₂	thioformamide
764	NHCHSH	Methanimidothioic acid
765	C₂H₄O	Ethylene oxide	¹A₁	C_2v
766	C₂H₄O⁺	ethylene oxide cation
767	CH₃CHO	Acetaldehyde	¹A^'	C_s
768	CH₃CHO⁺	acetaldehyde cation
769	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
770	C₂H₄S	Thiirane	¹A₁	C_2v
771	CH₂CHSH	Ethenethiol
772	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
773	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
774	NH₂CHOH⁺	Formamide, O-protonated
775	CH₂(OH)₂	methanediol	¹A	C₂
776	CH₃SSH	Hydrogen methyl disulfide
777	HSCH₂SH	Methanedithiol
778	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
779	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
780	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
781	CH₃CH₂O	Ethoxy radical	²A^'	C_s
782	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
783	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
784	CH₃OCH₂	methoxymethyl radical	²A	C₁
785	NH₂CH₂OH	aminomethanol
786	CH₃CH₂OH	Ethanol	¹A^'	C_s
787	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
788	CH₃CH₂SH	ethanethiol	¹A^'	C_s
789	CH₃CH₂SH	ethanethiol	¹A	C₁
790	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
791	CH₃SCH₃⁺	dimethyl sulfide cation
792	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
793	CuF₂	Copper difluoride	²Π_g	D_∞h
794	CNF	iso cyanogen fluoride	¹Σ	C_∞v
795	FCN	Cyanogen fluoride	¹Σ	C_∞v
796	ClCN	chlorocyanogen	¹Σ	C_∞v
797	BrCN	Cyanogen bromide	¹Σ	C_∞v
798	FBO	Boron monofluoride monoxide
799	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
800	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
801	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
802	BeBr₂	Beryllium bromide
803	FCO	Carbonyl fluoride	²A^'	C_s
804	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
805	ClCO	carbonyl monochloride	²A^'	C_s
806	BF₂	Boron difluoride radical	²A₁	C_2v
807	FNO	Nitrosyl fluoride	¹A^'	C_s
808	ClNO	Nitrosyl chloride	¹A^'	C_s
809	FNS	Thionitrosyl fluoride	¹A^'	C_s
810	FSN	Thiazyl fluoride	¹A^'	C_s
811	OPCl	Phosphorus oxychloride
812	CF₂	Difluoromethylene	¹A₁	D_∞h
813	CFCl	chlorofluoromethylene	¹A^'	C_s
814	SiF₂	Silicon difluoride	¹A₁	C_2v
815	SiF₂	Silicon difluoride	³B₁	C_2v
816	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
817	GeF₂	Germanium difluoride	¹A₁	C_2v
818	GeCl₂	Germanium dichloride	¹A₁	C_2v
819	CBr₂	dibromomethylene	¹A₁	C_2v
820	CBr₂	dibromomethylene	³B₁	C_2v
821	FOO⁺	Fluorine dioxide cation
822	OClO	Chlorine dioxide	²B₁	D_∞h
823	OClO^-	Chlorine dioxide anion	¹A^'	C_s
824	ClSO	Sulfur chloride oxide	²A^"	C_s
825	BrOO	Bromine dioxide
826	OBrO	Bromine dioxide radical	²B₁	C_2v
827	PF₂	Phosphorus difluoride
828	PF₂⁺	Phosphorus difluoride cation
829	FClO	chlorosyl fluoride	¹A^'	C_s
830	F₂O	Difluorine monoxide	¹A₁	C_2v
831	ClOF	Chlorine hypofluorite	¹A^'	C_s
832	SF₂	sulfur difluoride	¹A₁	C_2v
833	SF₂^-	sulfur difluoride anion	²A^'	C_s
834	SF₂^-	sulfur difluoride anion	²Π	D_∞h
835	SCl₂	Sulfur dichloride	¹A₁	C_2v
836	SeF₂	Selenium difluoride
837	SeCl₂	Selenium Dichloride
838	SBr₂	Sulfur dibromide
839	SeBr₂	Selenium dibromide
840	F₃^-	trifluoride anion	¹Σ_g	D_∞h
841	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
842	Br₃^-	tribromide anion
843	SFCl	Sulfur chloride fluoride
844	HCCF	Fluoroacetylene	¹Σ	C_∞v
845	HCCCl	Chloroacetylene	¹Σ	C_∞v
846	HCCBr	bromoacetylene	¹Σ	C_∞v
847	HFCO	formyl fluoride	¹A^'	C_s
848	HFCO⁺	formyl fluoride cation	²A^'	C_s
849	CHCl₂	dichloromethyl radical	²B₁	C_2v
850	CHCl₂	dichloromethyl radical	²A^'	C_s
851	CHF₂	difluoromethyl radical	²A	C_s
852	CHF₂⁺	difluoromethyl cation
853	CHFCl	Chlorofluoromethyl radical
854	CHFCl⁺	Chlorofluoromethyl cation
855	CHCl₂⁺	dichloromethyl cation
856	CHBr₂	dibromomethyl radical
857	NHF₂	difluoramine
858	NHCl₂	dichloroamine
859	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
860	CH₂FCl	fluorochloromethane	¹A^'	C_s
861	SiH₂F₂	difluorosilane
862	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
863	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
864	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
865	CH₂Br₂	dibromomethane	¹A₁	C_2v
866	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
867	CH₃MgBr	Methyl Magnesium Bromide
868	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
869	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
870	C₂H₃Br	vinyl bromide	¹A^'	C_s
871	CH₂FOH	fluoromethanol
872	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
873	CHClCH₃	1-chloroethyl radical	²A	C₁
874	C₂H₅F	fluoroethane	¹A^'	C_s
875	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
876	C₂H₅Br	Ethyl bromide	¹A^'	C_s
877	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
878	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
879	C₄	Carbon tetramer	³Σ_g	D_∞h
880	C₄	Carbon tetramer
881	C₄H₂	Diacetylene	¹Σ_g	D_∞h
882	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
883	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
884	C₄H₄	cyclobutadiene	¹A_g	D_2h
885	C₄H₄	Tetrahedrane
886	C₄H₆	1-Methylcyclopropene	¹A	C₁
887	C₄H₆	Cyclobutene	¹A₁	C_2v
888	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
889	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
890	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
891	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
892	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
893	C₄H₈	methylcyclopropane	¹A^'	C_s
894	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
895	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
896	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
897	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
898	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
899	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
900	Li₃N	trilithium nitride	¹A^'	D_3h
901	Li₃N	trilithium nitride	¹A₁	C_3v
902	C₂N₂	Cyanogen	¹Σ_g	D_∞h
903	As₄	Arsenic tetramer	¹A₁	T_d
904	HCCCN	Cyanoacetylene	¹Σ	C_∞v
905	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
906	H₂CNCN	cyanamide, methylene
907	HNCCNH	Ethenediimine
908	C₃H₃N	acrylonitrile	¹A^'	C_s
909	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
910	CH₃N₃	methyl azide	¹A^'	C_s
911	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
912	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
913	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
914	C₂H₅CN	ethyl cyanide	¹A^'	C_s
915	CH₅N₃	Guanidine	¹A	C₁
916	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
917	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
918	H₂NCHCHNH₂	diaminoethylene
919	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
920	CH₆N₃⁺	guanidinium	¹A₁	D₃
921	C₃H₇N	Cyclopropylamine	¹A^'	C₁
922	CH₇N₃	triaminomethane
923	C₄H₈	cyclobutane	¹A₁	D_2d
924	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
925	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
926	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
927	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
928	N(SiH₃)₃	trisilylamine
929	(CH₃)₃NH⁺	protonated trimethyl amine
930	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
931	C₃O	Tricarbon monoxide	¹Σ	C_∞v
932	ONNO	NO dimer	¹A_g	trans C2H
933	ONNO	NO dimer	¹A₁	cis C2V
934	S₂N₂	Disulfur dinitride	¹A_G	D_2h
935	CS₃^--	Carbonotrithioate
936	NO₃^-	nitrate anion	¹A₁^'	D_3h
937	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
938	SO₃	Sulfur trioxide	¹A₁^'	D_3h
939	SO₃^--	Sulfate dianion
940	SeO₃	selenium trioxide	¹A₁^'	D_3h
941	S₄	Sulfur tetramer
942	S₄	Sulfur tetramer
943	S₄	Sulfur tetramer
944	HNO₃	Nitric acid	¹A^'	C_s
945	NH₂NO₂	nitramide	¹A^'	C_s
946	C₃H₂O	Propadienal
947	C₃H₂O	Propadienal
948	C₂H₂O₂	Ethanedial	¹A_g	C_2h
949	H₂CO₃	Carbonic acid	¹A₁	C_2v
950	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
951	H₂SO₃	Sulfurous acid	¹A^'	C_s
952	C₂H₃NO	Nitrosoethylene
953	CH₃NCO	methylisocyante
954	HOCH₂CN	cyanomethanol
955	CH₃NO₂	Methane, nitro-	¹A^'	C_s
956	CH₃ONO	Methyl nitrite	¹A^'	C₁
957	NH₂COOH	Carbamic acid	¹A^'	C_s
958	NH₂COOH	Carbamic acid	¹A	C₁
959	H₃AlO₃	Aluminum hydroxide
960	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
961	C₃H₄O	Cyclopropanone	¹A₁	C_2v
962	CH₂CHCHO	Acrolein	¹A^'	C_s
963	CH₂CHCHO	Acrolein
964	NH₂CONH₂	Urea	¹A	C₂
965	NH₂CONH₂	Urea	¹A^'	C_s
966	NH₂CONH₂	Urea	¹A₁	C_2v
967	CH₃COOH	Acetic acid	¹A^'	C_s
968	CH₃OCHO	methyl formate	¹A^'	C_s
969	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
970	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
971	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
972	CH₃COCH₂	Acetonyl radical	²A^"	C_s
973	CH₂C(OH)NH₂	1-amino vinyl alchohol
974	CH₃C(OH)=NH	Ethaninidic acid
975	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
976	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
977	CH₃CONH₂	Acetamide	¹A^'	C₁
978	HCONHCH₃	N-methylformamide	¹A^'	CS cis
979	HCONHCH₃	N-methylformamide	¹A^'	CS trans
980	CH₃CSNH₂	Ethanethioamide
981	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
982	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
983	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
984	C₃H₅OH	Cyclopropanol	¹A	C₁
985	C₃H₆O	2-Propen-1-ol	¹A	C₁
986	C₃H₆O	Acetone enol	¹A^'	C_s
987	C₃H₆O	Oxetane	¹A₁	C_2v
988	C₃H₆O	Oxetane	¹A^'	C_s
989	C₃H₆O	Propylene oxide	¹A	C₁
990	CH₃CH₂CHO	Propanal	¹A^'	C_s
991	CH₃COCH₃	Acetone	¹A₁	C_2v
992	CH₃COCH₃^-	acetone anion	²A^'	C_s
993	C₃H₆S	Thietane	¹A^'	C_s
994	C₃H₆S	Thiirane, methyl-	¹A	C₁
995	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
996	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
997	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
998	C₃H₇OH	1-Propanol	¹A^'	C_s
999	C₃H₇OH	1-Propanol
1000	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1001	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1002	Li₂F₂	Lithium fluoride dimer
1003	FNO₂	Nitryl fluoride	¹A₁	C_2v
1004	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1005	ClNO₂	Nitryl chloride	¹A₁	C_2v
1006	ClONO	chlorine nitrite	¹A^'	CS cis
1007	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1008	CF₂O	Carbonic difluoride	¹A₁	C_2v
1009	CF₂O⁺	Carbonic difluoride cation
1010	CCl₂O	Phosgene	¹A₁	C_2v
1011	Cl₂CS	Thiophosgene	¹A₁	C_2v
1012	BF₃	Borane, trifluoro-	¹A^'	D_3h
1013	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1014	BF₃⁺	boron trifluoride cation
1015	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1016	BClF₂	Chlorodifluoroborane
1017	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1018	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1019	BCl₃⁺	Boron Trichloride cation
1020	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1021	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1022	BBr₃	Boron tribromide	¹A₁^'	D_3h
1023	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1024	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1025	CF₂Cl	difluorochloromethyl radical
1026	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1027	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1028	CFCl₂	dichlorofluoromethyl radical
1029	CBr₃	tribromomethyl radical
1030	FOOF	Perfluoroperoxide	¹A	C₂
1031	ClO₂F	Chloryl fluoride	¹A^'	C_s
1032	F₂SO	Thionyl Fluoride	¹A^'	C_s
1033	ClOOCl	Dichlorine dioxide	¹A	C₂
1034	SOCl₂	thionyl chloride	¹A^'	C_s
1035	SSCl₂	Thiothionyl chloride
1036	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1037	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1038	NCl₃	nitrogen trichloride	¹A₁	C_3v
1039	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1040	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1041	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1042	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1043	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1044	SF₃	Sulfur trifluoride	²A^'	C_s
1045	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1046	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1047	HClO₃	Chloric Acid	¹A^'	C_s
1048	HClO₃	Chloric Acid	¹A	C₁
1049	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1050	SiHF₃	trifluorosilane
1051	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1052	CDCl₃	trichloromethane-d	¹A₁	C_3v
1053	CHCl₃	Chloroform	¹A₁	C_3v
1054	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1055	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1056	CHFClBr	fluorochlorobromomethane	¹A	C₁
1057	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1058	CHBr₂F	dibromofluoromethane
1059	CHBr₃	bromoform	¹A₁	C_3v
1060	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1061	AsF₃H⁺	Arsenic trifluoride, protonated
1062	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1063	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1064	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1065	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1066	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1067	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1068	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1069	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1070	CH₃COF	Acetyl fluoride	¹A^'	NULL
1071	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1072	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1073	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1074	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1075	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1076	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1077	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1078	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1079	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1080	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1081	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1082	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1083	CH₂CHCH₂F	Allyl Fluoride
1084	CH₂CHCH₂F	Allyl Fluoride
1085	CH₃CHCHF	trans-1-Fluoro-1-propene
1086	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1087	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1088	CH₂FCH₂OH	2-fluoroethanol
1089	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1090	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1091	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1092	CH₂FCH₂CH₃	1-Fluoropropane
1093	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1094	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1095	B₅H₉	pentaborane9
1096	C₅H₄	pentatetraene
1097	C₅H₆	Propellane	¹A₁	D_3h
1098	C₅H₈	Bicyclo[1.1.1]pentane
1099	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1100	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1101	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1102	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1103	C₄H₄N	pyrrolide radical	²A₂	C_2v
1104	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1105	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1106	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1107	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1108	C₄H₅N	Pyrrole	¹A₁	C_2v
1109	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1110	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1111	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1112	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1113	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1114	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1115	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1116	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1117	B₂O₃	diboron trioxide
1118	B₂O₃	diboron trioxide
1119	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1120	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1121	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1122	HOONO₂	peroxy nitric acid	¹A	C₁
1123	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1124	CHOCOOH	oxo acetic acid	¹A^'	C_s
1125	CHOOCHO	diformyl ether
1126	H₂SeO₄	Selenic acid	¹A	C₂
1127	C₃H₃NO	Isoxazole	¹A^'	C_s
1128	C₃H₃NO	Oxazole	¹A^'	C_s
1129	C₃H₃NS	Thiazole
1130	C₄H₄O	Furan	¹A₁	C₂
1131	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1132	C₄H₄Se	selenophene
1133	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1134	HOCHCCHOH	allenediol	¹A	C₂
1135	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1136	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1137	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1138	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1139	CH₂CHSCHCH₂	Divinyl sulfide
1140	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1141	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1142	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1143	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1144	C₄H₁₀O	1-Butanol	¹A^'	C_s
1145	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1146	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1147	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1148	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1149	C₄H₉SH	1-Butanethiol
1150	BrONO₂	Bromine nitrate	¹A^'	C_s
1151	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1152	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1153	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1154	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1155	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1156	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1157	CCl₄	Carbon tetrachloride	¹A₁	T_d
1158	CBrCl₂F	bromodichlorofluoromethane
1159	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1160	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1161	CBr₂ClF	dibromochlorofluoromethane
1162	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1163	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1164	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1165	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1166	GeBr₄	Germanium tetrabromide
1167	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1168	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1169	SeF₄	Selenium tetrafluoride
1170	SCl₄	Sulfur tetrachloride
1171	HClO₄	perchloric acid	¹A	C_s
1172	CF₃OH	trifluoromethanol	¹A^'	C_s
1173	CH₂ClCCCl	1,3-dichloropropyne
1174	CHCl₂CCH	3,3-dichloropropyne
1175	CHCl₂CHO	dichloroacetaldehyde
1176	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1177	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1178	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1179	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1180	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1181	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1182	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1183	CH₂FCH₂CH₂F	1,3-difluoropropane
1184	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1185	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1186	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1187	C₂H₂N₂O	Furazan
1188	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1189	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1190	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1191	C₆H₅^-	phenyl anion	¹A₁	C_2v
1192	C₆H₆	Prismane
1193	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1194	C₆H₆	Benzene	¹A_1g	D_6h
1195	C₆H₆	Benzvalene	¹A₁	C_2v
1196	C₆H₆	Dewar Benzene
1197	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1198	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1199	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1200	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1201	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1202	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1203	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1204	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1205	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1206	C₆H₁₂	hex-1-ene	¹A^'	C_s
1207	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1208	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1209	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1210	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1211	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1212	C₃H₂O₃	vinylene carbonate
1213	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1214	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1215	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1216	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1217	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1218	C₅H₆O	2H-Pyran
1219	C₅H₆O	Pentadienal
1220	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1221	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1222	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1223	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1224	C₅H₈O	Cyclopentanone	¹A	C₂
1225	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1226	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1227	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1228	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1229	C₄F₂	difluorobutadiyne
1230	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1231	C₂ClF₃	Ethene, chlorotrifluoro-
1232	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1233	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1234	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1235	C₂Br₄	tetrabromoethene
1236	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1237	SiF₅^-	silicon pentafluoride anion
1238	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1239	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1240	SF₅	Sulfur pentafluoride	²A₁	C_4v
1241	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1242	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1243	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1244	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1245	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1246	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1247	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1248	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1249	C₄H₈O₂	Butanoic acid	¹A	C₁
1250	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1251	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1252	C₇H₁₂	Norbornane	¹A₁	C_2v
1253	C₇H₁₄	cycloheptane	¹A	C₂
1254	CH(CN)₃	tricyanomethane
1255	HN=C=C(CN)₂	Dicyanoketenimine
1256	C₅H₄O₂	furfural	¹A^'	OCCO cis
1257	C₅H₄O₂	furfural	¹A^'	OCCO trans
1258	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1259	C₅H₈O₂	Acetylacetone	¹A	C₂
1260	C₇H₁₀	Norbornene
1261	C₆H₁₂O	Oxepane
1262	F₂CCCF₂	tetrafluoroallene
1263	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1264	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1265	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1266	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1267	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1268	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1269	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1270	C₈H₆	Calicene	¹A₁	C_2v
1271	C₈H₈	cubane	¹A_1G	O_h
1272	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1273	S₄N₄	Tetrasulfur tetranitride
1274	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1275	C₅H₉NO₂	Proline	¹A	C₁
1276	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1277	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1278	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1279	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1280	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1281	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1282	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1283	C₆H₄Cl₂	1,4-dichlorobenzene
1284	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1285	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1286	C(CN)₄	tetracyanomethane	¹A₁	T_d
1287	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1288	C₃F₆	hexafluoropropene
1289	C₁₀H₈	Azulene	¹A₁	C_2v
1290	C₁₀H₈	naphthalene	¹A_g	D_2h
1291	C₁₀H₁₀	bullvalene
1292	C₁₀H₂₂	Decane	¹A_G	C_2h
1293	C₄F₆	perfluorobutadiene	¹A	C₂
1294	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1295	C₁₂H₈	biphenylene	¹A_g	D_2h
1296	S₂F₁₀	disulphur decafluoride
1297	C₁₃H₁₀	Fluorene
1298	C₁₄H₁₄	Bibenzyl	¹A	C₂
1299	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1300	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1301	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	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	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	CaH	Calcium monohydride	cah
34	CaH⁺	Calcium monohydride cation	cah+
35	ZnH	Zinc monohydride	znh
36	CaH₂	Calcium Hydride	cah2
37	ZnH₂	Zinc hydride	znh2
38	B^-	Boron atom anion	b-
39	BH^-	boron monohydride anion	bh-
40	BH⁺	boron monohydride cation	bh+
41	AlH	aluminum monohydride	alh
42	AlH^-	aluminum monohydride anion	alh-
43	AlH⁺	aluminum monohydride cation	alh+
44	BH₂	boron dihydride	bh2
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	AlH₄^-	Aluminum tetrahydride anion	alh4-
51	C^-	Carbon atom anion	c-
52	Ti	Titanium atom	ti
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂^-	silicon dihydride anion	sih2-
60	SiH₂⁺	silicon dihydride cation	sih2+
61	SiH₃^-	Silyl anion	sih3-
62	CH₄⁺	Methane cation	ch4+
63	SiH₄⁺	Silane cation	sih4+
64	SnH₄	Stannane	snh4
65	N^-	Nitrogen atom anion	n-
66	P^-	Phosphorus atom anion	p-
67	P⁺	Phosphorus atom cation	p+
68	Sb	Antimony atom	sb
69	NH	Imidogen	nh
70	NH^-	Imidogen anion	nh-
71	NH⁺	imidogen cation	nh+
72	PH^-	phosphorus monohydride anion	ph-
73	PH⁺	phosphorus monohydride cation	ph+
74	SbH	Antimony monohydride	sbh
75	ND₂	Amidogen-d2	nd2
76	NH₂^-	amino anion	nh2-
77	PH₂	Phosphino radical	ph2
78	PH₂^-	Phosphino anion	ph2-
79	PH₂⁺	Phosphino cation	ph2+
80	AsH₂	Arsenic dihydride	ash2
81	ND₃	Ammonia-d3	nd3
82	SbH₃	Stibine	sbh3
83	O^-	Oxygen atom anion	o-
84	Cr	Chromium atom	cr
85	Te	Tellurium atom	te
86	Te⁺	Tellurium atom cation	te+
87	DO	Hydroxyl-d	od
88	TeH	Telluryl radical	teh
89	D₂S	Hydrogen sulfide-d2	d2s
90	H₂Te	Hydrogen Telluride	h2te
91	Mn	Manganese atom	mn
92	I	Iodine atom	iodine
93	I^-	Iodine atom anion	iodine-
94	I⁺	Iodine atom cation	iodine+
95	DF	Hydrofluoric acid-d	df
96	DCl	Hydrochloric acid-d	dcl
97	HI	Hydrogen iodide	hi
98	HI⁺	Hydrogen iodide cation	hi+
99	H₂F⁺	dihydrogen fluoride cation	h2f+
100	H₂I⁺	Iodonium	h2i+
101	Ne^-	Neon atom anion	ne-
102	Ar^-	Argon atom anion	ar-
103	Ar⁺	Argon atom cation	ar+
104	Fe	Iron atom	fe
105	Xe	Xenon atom	xe
106	NeH⁺	neon hydrogen cation	neh+
107	XeH⁺	Xenon, protonated	xeh+
108	Co	Cobalt atom	cobalt
109	Ni	Nickel atom	ni
110	Li₂^-	lithium diatomic anion	li2-
111	Li₂⁺	lithium diatomic cation	li2+
112	NaLi^-	lithium sodium anion	lina-
113	NaLi⁺	lithium sodium cation	lina+
114	LiK	Lithium Potassium	lik
115	NaK	Sodium Potassium	nak
116	NaK⁺	Sodium Potassium diatomic cation	nak+
117	K₂	Potassium diatomic	k2
118	Cu₂	Copper diatomic	cu2
119	Be₂^-	Beryllium diatomic anion	be2-
120	Be₂⁺	Beryllium diatomic cation	be2+
121	Mg₂^-	magnesium diatomic anion	mg2-
122	Mg₂⁺	magnesium diatomic cation	mg2+
123	Ca₂	Calcium diatomic	ca2
124	B₂^-	Boron diatomic anion	b2-
125	Al₂	Aluminum diatomic	al2
126	Al₂^-	aluminum diatomic anion	al2-
127	Al₂⁺	aluminum diatomic cation	al2+
128	CaC	Calcium monocarbide	cac
129	BC^-	boron monocarbide anion	bc-
130	BC⁺	boron monocarbide cation	bc+
131	C₂^-	carbon diatomic anion	c2-
132	SiC^-	silicon monocarbide anion	sic-
133	SiC⁺	silicon monocarbide cation	sic+
134	Si₂	Silicon diatomic	si2
135	Si₂^-	silcon diatomic anion	si2-
136	Si₂⁺	silcon diatomic cation	si2+
137	C₂H⁺	Ethynyl cation	c2h+
138	ZnCH₂	Zinc methylene	znch2
139	CCH₂	vinylidene	vinylidene
140	CuCH₃	monomethyl copper	cuch3
141	ZnCH₃	Zinc monomethyl	znch3
142	CH₃CH	methylmethylene	ch3ch
143	CH₂SiH₂	silaethylene	ch2sih2
144	C₂H₅⁺	Ethyl cation	c2h5+
145	CH₃SiH₃	methyl silane	ch3sih3
146	LiN⁺	Lithium Nitride cation	lin+
147	BeN^-	Beryllium mononitride anion	ben-
148	BN^-	boron nitride anion	bn-
149	AlN^-	aluminum mononitride anion	aln-
150	AlN⁺	aluminum mononitride cation	aln+
151	BN⁺	boron nitride cation	bn+
152	AlN	Aluminum nitride	aln
153	CN⁺	Cyano cation	cn+
154	CP	Carbon monophosphide	cp
155	CP^-	carbon monophosphide anion	cp-
156	CP⁺	carbon monophosphide cation	cp+
157	SiN	Silicon nitride	sin
158	SiN^-	silicon mononitride anion	sin-
159	SiN⁺	silicon mononitride cation	sin+
160	SiP^-	Silicon monophosphide anion	sip-
161	SiP⁺	Silicon monophosphide cation	sip+
162	TiN	Titanium mononitride	tin
163	PN^-	phosphorus nitride anion	pn-
164	PN⁺	phosphorus nitride cation	pn+
165	P₂^-	phosphorus diatomic anion	p2-
166	P₂⁺	phosphorus diatomic cation	p2+
167	SbN	Antimony nitride	sbn
168	As₂	Arsenic diatomic	as2
169	HNB	hydrogen nitrogen boron	hnb
170	HCN^-	Hydrogen cyanide anion	hcn-
171	NNH	Dinitrogen monohydride	nnh
172	HPO	Hydrogen phosphorus oxide	hpo
173	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
174	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
175	H₂CN⁺	hydrocyanonium cation	h2cn+
176	HCNH⁺	N-protonated HCN	hcnh+
177	P₂H₄	Diphosphine	p2h4
178	CH₃NH₃⁺	protonated methylamine	ch3nh3+
179	LiO^-	lithium oxide anion	lio-
180	LiO⁺	lithium oxide cation	lio+
181	NaO^-	sodium oxide anion	nao-
182	NaO⁺	sodium oxide cation	nao+
183	KO	Potassium monoxide	ko
184	KO⁺	Potassium monoxide cation	ko+
185	CuO	Copper Monoxide	cuo
186	BeO^-	Beryllium monoxide anion	beo-
187	BeS	beryllium sulfide	bes
188	MgO	magnesium oxide	mgo
189	MgO^-	magnesium oxide anion	mgo-
190	MgO⁺	magnesium oxide cation	mgo+
191	CaO	Calcium monoxide	cao
192	MgS	magnesium sulfide	mgs
193	MgS^-	magnesium sulfide anion	mgs-
194	MgS⁺	magnesium sulfide cation	mgs+
195	CaS	Calcium sulfide	cas
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 anion	cs-
212	CS⁺	carbon monosulfide cation	cs+
213	SiO^-	silicon monoxide anion	sio-
214	SiO⁺	silicon monoxide cation	sio+
215	SiS^-	silicon monosulfide anion	sis-
216	SiS⁺	silicon monosulfide cation	sis+
217	CSe^-	Carbon monoselenide anion	cse-
218	CSe⁺	Carbon monoselenide cation	cse+
219	NS⁺	nitrogen sulfide cation	ns+
220	PO^-	phosphorus monoxide anion	po-
221	PO⁺	phosphorus monoxide cation	po+
222	PS^-	phosphorus monosulfide anion	ps-
223	PS⁺	phosphorus monosulfide cation	ps+
224	AsO	Arsenic monoxide	aso
225	SO^-	sulfur monoxide anion	so-
226	S₂^-	sulfur diatomic anion	s2-
227	S₂⁺	sulfur diatomic cation	s2+
228	SeO^-	selenium monoxide anion	seo-
229	SeO⁺	selenium monoxide cation	seo+
230	SeS	Selenium monosulfide	ses
231	SeS^-	selenium monosulfide anion	ses-
232	SeS⁺	selenium monosulfide cation	ses+
233	TeO	Tellurium monoxide	teo
234	Se₂^-	selenium diatomic anion	se2-
235	Se₂⁺	selenium diatomic cation	se2+
236	Te₂	Tellurium diatomic	te2
237	NaOH	sodium hydroxide	naoh
238	KOH	Potassium hydroxide	koh
239	MgOH	magnesium hydroxide	mgoh
240	CaOH	Calcium monohydroxide	caoh
241	HCS	Thioformyl radical	hcs
242	HCS^-	Thioformyl anion	hcs-
243	HCS⁺	Thioformyl cation	hcs+
244	HNO^-	Nitrosyl hydride anion	hno-
245	HNS	Sulfur imide	hns
246	HO₂^-	Hydroperoxy anion	ho2-
247	CH₃O	Methoxy radical	ch3o
248	CH₃S	thiomethoxy	ch3s
249	H₂ONH₃	Water Ammonia Dimer	h2onh3
250	LiCl^-	lithium chloride anion	licl-
251	LiCl⁺	lithium chloride cation	licl+
252	NaF^-	sodium fluoride anion	naf-
253	KF	Potassium Fluoride	kf
254	NaCl^-	sodium chloride anion	nacl-
255	NaCl⁺	sodium chloride cation	nacl+
256	KCl	Potassium Chloride	kcl
257	CuF	Copper monofluoride	cuf
258	LiBr^-	lithium bromide anion	libr-
259	LiBr⁺	lithium bromide cation	libr+
260	CuCl	Copper monochloride	cucl
261	NaBr	Sodium Bromide	nabr
262	NaBr^-	sodium bromide anion	nabr-
263	NaBr⁺	sodium bromide cation	nabr+
264	KBr	Potassium Bromide	kbr
265	LiI	Lithium Iodide	lii
266	NaI	Sodium Iodide	nai
267	KI	Potassium Iodide	ki
268	LiF^-	lithium fluoride anion	lif-
269	BeF	Beryllium monofluoride	bef
270	BeF⁺	Beryllium monofluoride cation	bef+
271	BeCl	beryllium monochloride	becl
272	MgF	Magnesium monofluoride	mgf
273	MgF^-	magnesium fluoride anion	mgf-
274	CaF	Calcium monofluoride	caf
275	MgCl	magnesium monochloride	mgcl
276	MgCl^-	magnesium monochloride anion	mgcl-
277	MgCl⁺	magnesium monochloride cation	mgcl+
278	CaCl	calcium monochloride	cacl
279	ZnF^-	Zinc monofluoride anion	znf-
280	ZnF⁺	Zinc monofluoride cation	znf+
281	ZnCl	Zinc monochloride	zncl
282	CaBr	Calcium monobromide	cabr
283	BeCl^-	beryllium monochloride anion	becl-
284	BeCl⁺	beryllium monochloride cation	becl+
285	BF^-	Boron monofluoride anion	bf-
286	BF⁺	Boron monofluoride cation	bf+
287	AlF^-	Aluminum monofluoride anion	alf-
288	AlF⁺	Aluminum monofluoride cation	alf+
289	BCl	boron monochloride	bcl
290	BCl^-	boron monochloride anion	bcl-
291	BCl⁺	boron monochloride cation	bcl+
292	AlCl^-	aluminum monochloride anion	alcl-
293	AlCl⁺	aluminum monochloride cation	alcl+
294	AlI	Aluminum monoiodide	ali
295	CF^-	carbon monofluoride anion	cf-
296	CF⁺	carbon monofluoride cation	cf+
297	CCl	carbon monochloride	ccl
298	CCl^-	carbon monochloride anion	ccl-
299	CCl⁺	carbon monochloride cation	ccl+
300	SiCl^-	silicon monochloride anion	sicl-
301	SiCl⁺	silicon monochloride cation	sicl+
302	NF	nitrogen fluoride	nf
303	NF^-	nitrogen monofluorine anion	nf-
304	NF⁺	nitrogen monofluoirde cation	nf+
305	NCl^-	nitrogen monochloride anion	ncl-
306	NCl⁺	nitrogen monochloride cation	ncl+
307	PF	phosphorus monofluoride	pf
308	PF^-	phosphorus monofluoride anion	pf-
309	PF⁺	phosphorus monofluoride cation	pf+
310	PCl	phosphorus chloride	pcl
311	PCl^-	phosphorus monochloride anion	pcl-
312	PCl⁺	phosphorus monochloride cation	pcl+
313	SbF	Antimony monofluoride	sbf
314	SbCl	Antimony monochloride	sbcl
315	FO^-	flourine oxide anion	fo-
316	FO⁺	fluorine monoxide cation	fo+
317	ClO^-	chlorine monoxide anion	clo-
318	SF^-	sulfur monofluoride anion	sf-
319	SCl^-	sulfur monochloride anion	scl-
320	IO	Iodine monoxide	io
321	ClF^-	clorine monofluoride anion	clf-
322	BrF^-	bromine fluoride anion	brf-
323	BrF⁺	bromine fluoride cation	brf+
324	BrCl^-	bromine chloride anion	brcl-
325	BrCl⁺	bromine chloride cation	brcl+
326	IF	Iodine monofluoride	if
327	ICl	Iodine monochloride	icl
328	IBr	Iodine monobromide	ibr
329	I₂	Iodine diatomic	i2
330	I₂⁺	Iodine diatomic cation	i2+
331	DOCl	Hypochlorous acid-d	docl
332	HOI	Hypoiodous acid	hoi
333	FHF	Hydrogen difluoride	fhf
334	NH₂F	monofluoroamine	nh2f
335	H₂F₂	Hydrogen fluoride dimer	h2f2
336	CH₃I	methyl iodide	ch3i
337	SiH₃I	Silyl Iodide	sih3i
338	C₃⁺	carbon trimer cation	c3+
339	C₃H₃	Propargyl radical	propargyl
340	C₃H₃^-	Propargyl anion	c3h3-
341	C₃H₃⁺	cyclopropenyl cation	cpr+
342	C₃H₃⁺	Propargyl cation	c3h3+
343	Zn(CH₃)₂	dimethyl zinc	dmz
344	KCN	Potassium cyanide	kcn
345	CuCN	Copper cyanide	cucn
346	N₃^-	azide anion	n3-
347	HCNN	diazomethyl radical	hcnn
348	CH₂N₂	diazirine	ch2n2
349	CH₂NN	diazomethane	ch2nn
350	NHCHNH₂	aminomethanimine	cn2h4
351	C₂H₅N	Aziridine	c2h5n
352	CH₂CHNH₂	aminoethene	aminoethene
353	CH₂NCH₃	N-methylmethanimine	nmm
354	NH₂BHNH₂	diaminoborane	nh2bhnh2
355	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
356	CNO^-	fulminate	cno-
357	NCO^-	cyanate	nco-
358	SCN	thiocyanato radical	scn
359	SCN^-	thiocyanide anion	scn-
360	BO₂	Boron dioxide	bo2
361	BO₂^-	Boron dioxide anion	bo2-
362	BO₂⁺	Boron dioxide cation	bo2+
363	N₂O⁺	Nitrous oxide cation	n2o+
364	CO₂^-	Carbon dioxide anion	co2-
365	OCS⁺	Carbonyl sulfide cation	cos+
366	SiO₂	silicon dioxide	sio2
367	CS₂⁺	Carbon disulfide cation	cs2+
368	SCTe	Carbon sulfide Telluride	scte
369	NO₂^-	Nitrogen dioxide anion	no2-
370	PO₂	Phosphorus dioxide	po2
371	PO₂^-	Phosphorus dioxide anion	po2-
372	PO₂⁺	Phosphorus dioxide cation	po2+
373	O₃^-	Ozone anion	o3-
374	O₃⁺	Ozone cation	o3+
375	SO₂^-	Sulfur dioxide anion	so2-
376	SO₂⁺	Sulfur dioxide cation	so2+
377	TeO₂	Tellurium Dioxide	teo2
378	CS₂H⁺	Carbon disulfide, protonated	cs2h+
379	HNCO	Isocyanic acid	hnco
380	HOCN	cyanic acid	hocn
381	HCO₂^-	formate anion	hco2-
382	HNNO	nitrosoazane	hnno
383	HOCO⁺	Hydrocarboxyl cation	hoco+
384	HNO₂	Nitrous acid	hno2
385	HNO₂⁺	nitrous acid cation	hno2+
386	CH₂CO⁺	Ketene cation	ch2co+
387	HCCOH	ethynol	hccoh
388	CH₂CHO	Vinyloxy radical	ch2cho
389	CH₃CO	Acetyl radical	ch3co
390	CH₃CO^-	Acetyl anion	ch3co-
391	CH₃CO⁺	acetyl cation	ch3co+
392	CH₂OOH	CH2OOH radical	ch2ooh
393	CH₃OO	methylperoxy radical	ch3oo
394	CH₃OO^-	methylperoxy anion	ch3oo-
395	CH₃OO⁺	methylperoxy cation	ch3oo+
396	CH₂CHOH	ethenol	ch2choh
397	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
398	CH₃OOH	Methyl peroxide	ch3ooh
399	H₂OH₂CO	water formaldehyde dimer	h2oh2co
400	CH₃OHH₂O	methanol water dimer	ch3ohh2o
401	H₂OCH₃OH	water methanol dimer	h2och3oh
402	ZnF₂	Zinc difluoride	znf2
403	ICN	Cyanogen iodide	icn
404	MgCl₂	Magnesium dichloride	mgcl2
405	CaCl₂	Calcium Chloride	cacl2
406	ZnCl₂	Zinc dichloride	zncl2
407	CaBr₂	Calcium dibromide	cabr2
408	CaF₂	Calcium difluoride	caf2
409	BrNO	Nitrosyl bromide	brno
410	INO	Nitrosyl iodide	ino
411	CF₂^-	Difluoromethylene anion	cf2-
412	CF₂⁺	Difluoromethylene cation	cf2+
413	CCl₂	dichloromethylene	ccl2
414	CCl₂^-	dichloromethylene anion	ccl2-
415	CCl₂⁺	dichloromethylene cation	ccl2+
416	SiCl₂	Dichlorosilylene	sicl2
417	FOO	Dioxygen monofluoride radical	foo
418	ClOO	chloroperoxy radical	cloo
419	ClOO⁺	chloroperoxy cation	cloo+
420	OClO⁺	Chlorine dioxide cation	oclo+
421	ClS₂	Sulfur chloride	cls2
422	NF₂	Difluoroamino radical	nf2
423	NF₂⁺	Difluoroamino cation	nf2+
424	SF₂⁺	sulfur difluoride cation	sf2+
425	Cl₂O	Dichlorine monoxide	cl2o
426	BrOCl	Bromine hypochlorite	brocl
427	BrOBr	Bromine oxide	brobr
428	I₃^-	triiodide	i3-
429	HCCF⁺	fluoroacetylene cation	hccf+
430	COHCl	Formyl chloride	cohcl
431	COHBr	Formyl bromide	cohbr
432	BHF₂	Difluoroborane	bhf2
433	BHCl₂	Borane, dichloro-	bhcl2
434	HOClO	Chlorous acid	hoclo
435	CH₂FI	fluoroiodomethane	ch2fi
436	CH₂ClI	chloroiodomethane	ch2cli
437	CH₂BrI	bromoiodomethane	ch2bri
438	CH₂I₂	Diiodomethane	ch2i2
439	CH₂CHF⁺	fluoroethene cation	ch2chf+
440	C₂H₃I	Vinyl iodide	c2h3i
441	CH₃OCl	methyl hypochlorite	ch3ocl
442	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
443	C₂H₅I	Ethyl iodide	c2h5i
444	XeF₂	Xenon difluoride	xef2
445	C₄⁺	Carbon tetramer cation	c4+
446	H₂CCCCH₂	Butatriene	h2cccch2
447	CH₃CCCH₃	2-Butyne	c503173
448	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
449	B(CH₃)₃	trimethylborane	bme3
450	Al(CH₃)₃	trimethyl aluminum	tma
451	C(CH₃)₃	Tert-butyl radical	tbutyl
452	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
453	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
454	SiH(CH₃)₃	trimethylsilane	trimsi
455	C₂N₂⁺	Cyanogen cation	c2n2+
456	P₄	Phosphorus tetramer	p4
457	C₃H₇N	Azetidine	azet
458	C₂H₈N₂	Ethylenediamine	ethdiam
459	CH₃NHNHCH₃	dimethyl hydrazine	dmh
460	As(CH₃)₃	trimethyl arsine	tmas
461	Li₂O₂	dilithium dioxide	li2o2
462	Na₂O₂	disodium dioxide	na2o2
463	K₂O₂	dipotassium dioxide	k2o2
464	B₂O₂	Diboron dioxide	b2o2
465	CO₃	Carbon trioxide	co3
466	CO₃^--	carbonate	co3--
467	NO₃	Nitrogen trioxide	no3
468	SO₃^-	Sulfur trioxide anion	so3-
469	SO₃⁺	Sulfur trioxide cation	so3+
470	TeO₃	Tellurium trioxide	teo3
471	HCO₃^-	bicarbonate anion	hco3-
472	HSO₃	Hydroxysulfonyl radical	hso3
473	C₂H₂CO	cyclopropenone	c2h2co
474	HCCCHO	2-propynal	hcccho
475	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
476	H₂CS₃	thiocarbonic acid	h2cs3
477	CH₃COO^-	acetate anion	ch3coo-
478	H₃BO₃	Boric acid	h3bo3
479	C₃H₄O	2-Propyn-1-ol	c107197
480	C₃H₄O	allenol	c9000071
481	C₃H₄O	Methylketene	c6004440
482	NH₂CONH₂⁺	Urea cation	urea+
483	NH₂CSNH₂	Thiourea	thiourea
484	C₂H₄O₂	1,3-dioxetane	c2h4o2
485	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
486	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
487	HCOOHH₂O	Formic acid water dimer	hcoohh2o
488	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
489	C₂H₅OO	ethylperoxy radical	c2h5oo
490	C₂H₆O₂	1,2-Ethanediol	ethdiol
491	CH₃OOCH₃	dimethylperoxide	dmp
492	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
493	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
494	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
495	C₃H₇SH	1-Propanethiol	prsh
496	CH₃CHSHCH₃	2-Propanethiol	isoprsh
497	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
498	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
499	Na₂F₂	Sodium Fluoride Dimer	na2f2
500	Na₂Cl₂	Disodium dichloride	na2cl2
501	C₂F₂	difluoroacetylene	c2f2
502	C₂Cl₂	dichloroacetylene	c2cl2
503	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
504	BrONO	Bromine nitrite	brono
505	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
506	COFCl	Carbonic chloride fluoride	cofcl
507	COBr₂	Carbonic dibromide	cobr2
508	BF₃^-	Borane, trifluoro- anion	bf3-
509	AlF₂Cl	Aluminum chloride difluoride	alclf2
510	AlFCl₂	Aluminum dichloride fluoride	alcl2f
511	AlCl₃	Aluminum trichloride	alcl3
512	AlBr₃	Aluminum Bromide	albr3
513	ClO₃	Chlorine trioxide	clo3
514	ClO₃^-	chlorate anion	clo3-
515	BrO₃^-	Bromate anion	bro3-
516	CF₃	Trifluoromethyl radical	cf3
517	CCl₃	Trichloromethyl radical	ccl3
518	CCl₃^-	Trichloromethyl anion	ccl3-
519	CCl₃⁺	Trichloromethyl cation	ccl3+
520	SiCl₃	trichlorosilyl radical	sicl3
521	SiCl₃⁺	trichlorosilyl cation	sicl3+
522	FSSF	Difluorodisulfane	fssf
523	S₂F₂	Thio-thionyl fluoride	s2f2
524	SeOCl₂	selenium oxychloride	seocl2
525	NF₃^-	Nitrogen trifluoride anion	nf3-
526	NF₃⁺	Nitrogen trifluoride cation	nf3+
527	SbF₃	Antimony Trifluoride	sbf3
528	SbCl₃	Antimony Trichloride	sbcl3
529	AsBr₃	Arsenic tribromide	asbr3
530	NI₃	Nitrogen triiodide	ni3
531	PI₃	Phosphorus triiodide	pi3
532	ClSSCl	Disulfur dichloride	s2cl2
533	BrF₃	Bromine trifluoride	brf3
534	IF₃	iodone trifluoride	if3
535	CHF₂Cl	difluorochloromethane	chf2cl
536	CHF₂I	difluoroiodomethane	chf2i
537	CHFClI	fluorochloroiodomethane	chfcli
538	CHCl₂I	dichloroiodomethane	chcl2i
539	CHClBr₂	Methane, dibromochloro-	chclbr2
540	CHI₃	Iodoform	chi3
541	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
542	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
543	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
544	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
545	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
546	CH₂ClCHO	chloroacetaldehyde	ch2clcho
547	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
548	CH₂CFCH₃	2-fluoropropene	2fpro
549	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
550	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
551	CH₃CH₂CH₂Br	n-propyl bromide	prbr
552	CH₃CHBrCH₃	i-propyl bromide	iprbr
553	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
554	C₅H₅	cyclopentadienyl radical	c5h5
555	C₅H₅^-	cylopentadienyl anion	c5h5-
556	C₅H₆	1,3-Cyclopentadiene	c542927
557	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
558	C₅H₆	3-Penten-1-yne, (E)-	c2004695
559	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
560	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
561	C₅H₆	Cyclopropylacetylene	c6746947
562	C₅H₇	1,3-pentadienyl radical	pdyl
563	C₅H₇	cyclopentenyl radical	cpyl
564	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
565	C₅H₈	1,2-Pentadiene	c591957
566	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
567	C₅H₈	1,3-Pentadiene, (E)-	c2004708
568	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
569	C₅H₈	1,4-Pentadiene	c591935
570	C₅H₈	1-pentyne	a1pentyne
571	C₅H₈	2,3-Pentadiene	c591968
572	C₅H₈	Cyclobutane, methylene-	c1120565
573	C₅H₈	Cyclopentene	c142290
574	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
575	C₅H₁₀	1-Butene, 2-methyl-	c563462
576	C₅H₁₀	2-Butene, 2-methyl-	c513359
577	C₅H₁₀	2-Pentene, (E)-	c646048
578	C₅H₁₀	2-Pentene, (Z)-	c627203
579	C₅H₁₀	Cyclopentane	c287923
580	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
581	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
582	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
583	C₅H₁₂	Butane, 2-methyl-	buta2
584	C₅H₁₂	Pentane	pentane
585	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
586	Si(CH₃)₄	tetramethylsilane	tms
587	N₂O₃	Dinitrogen trioxide	n2o3
588	C₃H₂N₂	Malononitrile	c3h2n2
589	C₂H₃N₃	1H-1,2,4-Triazole	c288880
590	C₃H₄N₂	1H-Pyrazole	1hpyraz
591	C₄H₅N	(E)-2-Butenenitrile	c627269
592	C₄H₅N	(Z)-2-Butenenitrile	c1190767
593	C₄H₅N	2H-pyrrole	pyrrole2
594	C₄H₅N	3H-pyrrole	pyrrole3
595	C₄H₅N	Cyclopropanecarbonitrile	c5500210
596	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
597	C₃H₆N₂	3-Aminopropionitrile	c151188
598	C₅H₈	Bicyclo[2.1.0]pentane	c185944
599	C₅H₈	Spiropentane	c157404
600	C₄H₉N	Cyclobutylamine	cbam
601	C₄H₉N	Pyrrolidine	pyrrolidine
602	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
603	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
604	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
605	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
606	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
607	C₃O₂⁺	Carbon suboxide cation	c3o2+
608	CaCO₃	Calcium Carbonate	caco3
609	PO₄^---	phosphate	po4---
610	SO₄^--	sulfate	so4--
611	HSO₄^-	bisulfate anion	hso4-
612	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
613	H₂SO₄	Sulfuric acid	h2so4
614	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
615	CH₃NO₃	Methyl nitrate	ch3no3
616	H₃PO₄	Phosphoric Acid	h3po4
617	C₄H₄O⁺	Furan cation	furan+
618	C₄H₄S	Thiophene	furans
619	C₃H₄O₂	β–Propiolactone	beta
620	C₃H₄O₂	2-Propenoic acid	propenoic2
621	C₃H₄O₂	propanedial	propanedial
622	C₃H₄O₂	propenalol	propenalol
623	C₂H₄O₃	trioxolane124	triox
624	HOCH₂COOH	Hydroxyacetic acid	hac
625	CH₂CHCONH₂	Acrylamide	c79061
626	CH₅N₃S	Hydrazinecarbothioamide	c79196
627	H₂NCH₂COOH	Glycine	glycine
628	C₄H₆O	cis-2-butenal	butenal2c
629	C₄H₆O	Cyclobutanone	cbutone
630	C₄H₆O	Furan, 2,3-dihydro-	furan23h
631	C₄H₆O	Furan, 2,5-dihydro-	furan25h
632	CH₂CHOCHCH₂	Vinyl ether	vinylether
633	CHOCHCHCH₃	2-Butenal	butenal2
634	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
635	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
636	C₂H₆N₂O	Urea, methyl-	c598505
637	C₃H₆O₂	1,3-Dioxolane	dioxolane
638	CH₃COOCH₃	methyl acetate	aame
639	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
640	C₃H₇NO	dimethylformamide	dmf
641	C₃H₇NO	Propanamide	propanam
642	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
643	C₄H₈O	Cyclobutanol	c2919235
644	C₄H₈O	Furan, tetrahydro-	thf
645	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
646	CH₃COCH₂CH₃	2-Butanone	buta2one
647	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
648	CHOCH₂CH₂CH₃	Butanal	butanal
649	C₃H₈O₂	1,3-Propanediol	c504632
650	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
651	C₃H₈O₂	Methane, dimethoxy-	c109875
652	C₃H₈O₂	Propylene glycol	c57556
653	C₃H₈S₂	1,3-Propanedithiol	c109808
654	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
655	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
656	C₄H₁₀O	Propane, 2-methoxy-	c598538
657	C₄H₁₀O⁺	1-Butanol cation	butanol1+
658	C₂H₅SC₂H₅	Diethyl sulfide	etset
659	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
660	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
661	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
662	FNO₃	Fluorine nitrate	fno3
663	ClONO₂	Chlorine nitrate	clono2
664	TiCl₄	Titanium tetrachloride	ticl4
665	ClO₄^-	perchlorate anion	clo4-
666	BF₄^-	tetrafluoroboron anion	bf4-
667	ClFO₃	Perchloryl fluoride	clfo3
668	SO₂Cl₂	Sulfuryl chloride	so2cl2
669	F₃NO	Nitrogen trifluoride oxide	f3no
670	F₃PO	Phosphoryl fluoride	pf3o
671	Cl₃PO	Phosphoryl chloride	pcl3o
672	CF₄	Carbon tetrafluoride	cf4
673	SiF₄	Silicon tetrafluoride	sif4
674	CFCl₃	Trichloromonofluoromethane	cfcl3
675	CCl₄⁺	Carbon tetrachloride cation	ccl4+
676	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
677	SiCl₄	Silane, tetrachloro-	sicl4
678	CF₃I	trifluoroiodomethane	cf3i
679	CBrCl₃	Methane, bromotrichloro-	cbrcl3
680	CCl₃I	trichloroiodomethane	ccl3i
681	CFClBrI	fluorochlorobromoiodomethane	cfclbri
682	CF₂I₂	difluorodiiodomethane	cf2i2
683	CBr₄	Carbon tetrabromide	cbr4
684	CCl₂I₂	dichlorodiiodomethane	ccl2i2
685	CBr₃I	tribromoiododmethane	cbr3i
686	CI₄	tetraiodomethane	ci4
687	SiI₄	silicon tetraiodide	sii4
688	C₂HF₃	Trifluoroethylene	c2hf3
689	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
690	CHClCCl₂	Trichloroethylene	chclccl2
691	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
692	HSO₃F	Fluorosulfonic acid	hso3f
693	CHClCCHCl	1,3-dichloroallene	chclcchcl
694	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
695	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
696	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
697	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
698	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
699	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
700	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
701	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
702	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
703	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
704	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
705	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
706	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
707	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
708	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
709	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
710	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
711	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
712	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
713	C₄H₉F	1-fluorobutane	butaf1
714	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
715	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
716	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
717	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
718	XeF₄	Xenon tetrafluoride	xef4
719	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
720	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
721	C₆H₄	Benzyne	benzyne
722	C₆H₅	phenyl	phenyl
723	C₆H₆	2,4-Hexadiyne	hexadiyne
724	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
725	C₆H₆⁺	Benzene cation	c6h6+
726	C₆H₈	(E)-hexa-1,3,5-triene	c821078
727	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
728	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
729	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
730	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
731	C₆H₈	3-Methylenecyclopentene	c930267
732	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
733	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
734	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
735	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
736	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
737	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
738	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
739	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
740	C₆H₁₀	1-Hexyne	hexyne1
741	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
742	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
743	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
744	C₆H₁₀	2-Hexyne	c764352
745	C₆H₁₀	cyclohexene	cyclohexene
746	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
747	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
748	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
749	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
750	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
751	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
752	C₆H₁₂	(E)-2-Hexene	e2hexene
753	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
754	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
755	C₆H₁₂	(Z)-hex-2-ene	z2hexene
756	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
757	C₆H₁₂	3-methylenepentane	c760214
758	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
759	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
760	C₆H₁₂	Cyclohexane	cyclohexane
761	C₆H₁₂	Cyclopentane, methyl-	c96377
762	C₆H₁₂	Ethylcyclobutane	c4806615
763	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
764	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
765	C₆H₁₄	Hexane	hexane
766	C₆H₁₄	Pentane, 2-methyl-	penta2
767	C₆H₁₄	Pentane, 3-methyl-	penta3
768	C₄N₂	2-Butynedinitrile	c4n2
769	C₂H₂N₄	sym-tetrazine	ttz
770	C₃H₃N₃	1,3,5-Triazine	triazine135
771	CH₃N₅	5-Aminotetrazole	c4418615
772	C₄H₄N₂	1,3-Diazine	diazine13
773	C₄H₄N₂	Pyrazine	pyrazine
774	C₄H₄N₂	Pyridazine	pyridazine
775	C₄H₄N₂	Succinonitrile	c110612
776	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
777	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
778	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
779	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
780	C₅H₅N	E-2,4-pentadienenitrile	bdcn
781	C₅H₅N	Pyridine	pyridine
782	B₃N₃H₆	borazine	borazine
783	C₆H₆	Fulvene	fulvene
784	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
785	C₅H₇N	(E)-2-Pentenenitrile	c26294984
786	C₅H₇N	(E)-3-Pentenenitrile	c16529661
787	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
788	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
789	C₅H₇N	Cyclobutanecarbonitrile	c4426113
790	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
791	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
792	C₅H₉N	Pentanenitrile	c110598
793	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
794	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
795	C₅H₁₁N	Cyclopentanamine	cypentam
796	C₅H₁₁N	Piperidine	piper
797	C₄H₁₂N₂	1,2-Butanediamine	c4426486
798	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
799	Li₂CO₃	Lithium Carbonate	li2co3
800	C₂O₄^--	oxalate anion	c2o4
801	N₂O₄	Dinitrogen tetroxide	n2o4
802	C₂H₃NO₃	Oxamic acid	oxamic
803	C₄H₄O₂	2(5H)-Furanone	furanone
804	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
805	C₂H₄N₂O₂	Oxalamide	oxalamide
806	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
807	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
808	C₄H₅NO	3-Methylisoxazole	isox3m
809	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
810	C₄H₅NS	4-Methylthiazole	c693958
811	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
812	C₅H₆O	2-methylfuran	furan2m
813	C₅H₆O	3-Methylfuran	furan3m
814	C₅H₆S	Thiophene, 2-methyl-	c554143
815	C₅H₆S	Thiophene, 3-methyl-	c616444
816	C₄H₆O₂	2,3-Butanedione	c431038
817	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
818	C₄H₆O₂	Crotonic Acid	crot
819	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
820	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
821	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
822	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
823	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
824	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
825	C₄H₆OS	Vinyl sulfoxide	c1115157
826	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
827	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
828	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
829	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
830	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
831	C₄H₇NO	2-Pyrrolidinone	c616455
832	C₄H₇NO	Methacrylamide	c79390
833	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
834	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
835	C₃H₇ONO	Propyl nitrite	prono
836	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
837	CH₃CH(NH₂)COOH	Alanine	alanine
838	CH₃NHCH₂COOH	Sarcosine	sarcosine
839	NH₂CH₂CH₂COOH	β–alanine	betaalanine
840	NH₂COOC₂H₅	Urethane	urethane
841	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
842	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
843	C₅H₈O	Methyl cyclopropyl ketone	c765435
844	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
845	NH₂CONHC₂H₅	Urea, ethyl-	c625525
846	C₄H₈O₂	1,3-Dioxane	dioxan13
847	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
848	C₄H₈O₂	1,4-Dioxane	dioxan14
849	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
850	C₄H₈OS	s-Ethyl thioacetate	c625605
851	C₃H₈O₃	1,2,3-Propanetriol	glycerin
852	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
853	C₄H₉NO	Butanamide	c541355
854	C₄H₉NO	Propanamide, 2-methyl-	c563837
855	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
856	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
857	C₅H₁₀O	2-Pentanone	mpk
858	C₅H₁₀O	Cyclopentanol	c96413
859	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
860	C₅H₁₀O	Pentanal	pal
861	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
862	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
863	C₅H₁₀S	Cyclopentanethiol	c1679078
864	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
865	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
866	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
867	C₄H₁₀O₂	1,3-Butanediol	budiol13
868	C₄H₁₀O₂	1,4-Butanediol	budiol14
869	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
870	C₄H₁₀OS	Diethyl sulfoxide	c70291
871	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
872	C₄H₁₁NO	Diethylhydroxylamine	c3710847
873	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
874	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
875	C₅H₁₂O	1-Pentanol	pentanol1
876	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
877	C₅H₁₂O	2-Pentanol	peol2
878	C₅H₁₂O	3-Pentanol	pentan3ol
879	C₅H₁₂O	Butane, 1-methoxy-	meobu
880	C₅H₁₂O	Propane, 1-ethoxy-	proet
881	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
882	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
883	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
884	C₅H₁₂S	1-Pentanethiol	c110667
885	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
886	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
887	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
888	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
889	C₅H₁₂S	Ethyl propyl sulfide	c4110503
890	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
891	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
892	CF₃CN	Acetonitrile, trifluoro-	cf3cn
893	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
894	B₂F₄	Diboron tetrafluoride	b2f4
895	B₂Cl₄	Diboron tetrachloride	b2cl4
896	C₂F₄	Tetrafluoroethylene	c2f4
897	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
898	C₂FCl₃	fluorotrichloroethene	c2fcl3
899	C₂Cl₄	Tetrachloroethylene	c2cl4
900	AsF₅	Arsenic pentafluoride	asf5
901	PCl₅	Phosphorus pentachloride	pcl5
902	SbCl₅	Antimony pentachloride	sbcl5
903	BrF₅	bromine pentafluoride	brf5
904	ClF₅	chlorinepentafluoride	clf5
905	IF₅	pentafluoroiodine	if5
906	CF₃CHO	trifluoroacetaldehyde	cf3cho
907	CCl₃CHO	trichloroacetaldehyde	ccl3cho
908	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
909	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
910	CF₃COOH	trifluoroacetic acid	cf3cooh
911	C₄H₃ClO	Furan, 2-chloro	fur2cl
912	C₄H₃ClO	Furan,3-chloro	fur3cl
913	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
914	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
915	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
916	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
917	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
918	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
919	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
920	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
921	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
922	C₆H₅CH₂	benzyl radical	benzyl
923	C₆H₅CH₃	toluene	toluene
924	C₇H₈	cycloheptatriene	cht
925	C₇H₈	Norbornadiene	norbor
926	C₇H₈	Quadricyclane	qucy
927	C₇H₁₆	2-methylhexane	2mhex
928	C₇H₁₆	3-methylhexane	hex3m
929	C₇H₁₆	heptane	heptane
930	C₆H₇N	2-Methylpyridine	mp
931	C₆H₅NH₂	aniline	aniline
932	C₆H₁₃N	2-Methylpiperidine	pip2m
933	C₆H₁₃N	cyclohexanamine	cham
934	C₆H₁₅N	triethylamine	tea
935	N₂O₅	Dinitrogen pentoxide	n2o5
936	C₄H₂O₃	Maleic Anhydride	malan
937	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
938	C₆H₅O	phenoxy radical	phenoxy
939	C₅H₅NO	2(1H)-Pyridinone	c72762006
940	C₅H₅NO	2(3H)-Pyridinone	c9000048
941	C₅H₅NO	2(5H)-Pyridinone	c9000037
942	C₅H₅NO	2-Pyridinol	c109104
943	C₅H₅NO	3(2H)-Pyridinone	c9000004
944	C₅H₅NO	3(4H)-Pyridinone	c9000026
945	C₅H₅NO	3(6H)-Pyridinone	c9000015
946	C₅H₅NO	3-Pyridinol	c109002
947	C₅H₅NO	4(1H)-Pryidinone	c9000060
948	C₅H₅NO	4(3H)-Pryidinone	c9000059
949	C₅H₅NO	4-Pyridinol	c626642
950	C₆H₅OH	phenol	phenol
951	C₆H₆O	2,4-Cyclohexadienone	c24599573
952	C₆H₅SH	Benzenethiol	phsh
953	HO₂CCHNH₂CH₂OH	Serine	serine
954	C₄H₈O₂S	Sulfolane	sulfolane
955	CH(C₂H₃)₃	trivinyl methane	tvm
956	C₆H₁₀O	cyclohexanone	chexo
957	C₆H₁₂O	hexanal	c6h12o
958	C₃H₇OC₃H₇	di-n-propyl ether	propr
959	CF₃COF	trifluoroacetyl fluoride	cf3cof
960	CF₃COCl	trifluoroacetyl chloride	cf3cocl
961	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
962	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
963	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
964	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
965	C₆H₅F	Fluorobenzene	bzf
966	C₆H₅Cl	chlorobenzene	bzcl
967	C₆H₅Br	bromobenzene	bzbr
968	C₆H₅CCH	phenylacetylene	phac
969	C₈H₆	benzocyclobutadiene	bcbd
970	C₈H₆	Pentalene	pentalene
971	C₆H₅CHCH₂	Styrene	styrene
972	C₈H₈	cyclooctatetraene	cot
973	C₆H₅CH₂CH₃	Ethylbenzene	etbz
974	CH₃C₆H₄CH₃	meta-xylene	mxylene
975	CH₃C₆H₄CH₃	paraxylene	pxylene
976	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
977	C₈H₁₆	cyclooctane	cyclooct
978	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
979	C₈H₁₈	Octane	c8h18
980	C₆H₅CN	phenyl cyanide	phcn
981	C₄O₄^--	squarate dianion	c4o4--
982	S₈	Octasulfur	s8
983	C₆H₄O₂	parabenzoquinone	pbq
984	C₄H₄N₂O₂	Uracil	uracil
985	C₆H₅OCH₃	Anisole	anisole
986	C₆H₁₂O₂	Methyl pivalate	c598981
987	C₆H₁₂O₂	Hexanoic acid	hexa
988	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
989	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
990	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
991	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
992	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
993	C₂F₆	hexafluoroethane	c2f6
994	IF₇	Iodine heptafluoride	if7
995	C₆H₄F₂	metadifluorobenzene	mdfb
996	C₆H₄F₂	orthodifluorobenzene	odfb
997	C₉H₈	Indene	indene
998	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
999	C₉H₂₀	Nonane	nonane
1000	C₅H₄N₄	purine	purine
1001	C₈H₇N	Indole	indole
1002	C₆H₅NO₂	Nitrobenzene	c6h5no2
1003	C₆H₅COOH	benzoic acid	benzo
1004	CH₃COC₆H₅	acetophenone	acph
1005	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1006	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1007	C₈H₁₈O	1-Octanol	octanol
1008	C₁₀H₁₆	adamantane	adamantane
1009	C₆N₄	Tetracyanoethylene	tcne
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	C₁₂H₁₀	Heptalene	heptalene
1019	C₆H₁₂O₆	Inositol	inositol
1020	C₆F₆	hexafluorobenzene	c6f6
1021	C₁₄H₁₀	Anthracene	anth
1022	C₁₄H₁₀	Phenanthrene	phenanthrene
1023	C₁₂H₁₀N₂	azobenzene	azobenzene
1024	C₁₆H₁₀	Pyrene	pyrene
1025	C₁₈H₁₂	Tetracene	tetracene
1026	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