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

List of which calculations are completed at mPW1PW91 /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 anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg^-	Magnesium atom anion	²P	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	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	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
63	ScH₃	Scandium trihydride	¹A₁^'	D_3h
64	ScH₃	Scandium trihydride	¹A₁	C_3v
65	GaH₃	Gallium trihydride	¹A₁^'	D_3h
66	BH₄	borohydride	²B₂	C_2v
67	BH₄^-	borohydride anion	¹A₁	T_d
68	C	Carbon atom	³P₀	K_h
69	C	Carbon atom	³P₁	K_h
70	C^-	Carbon atom anion	²D	K_h
71	C⁺	Carbon atom cation	²P	K_h
72	Si	Silicon atom	³P	K_h
73	Si	Silicon atom	¹S	K_h
74	Si^-	Silicon atom anion	⁴S	K_h
75	Si⁺	Silicon atom cation	²P	K_h
76	Ge	Germanium atom	³P	K_h
77	Ge^-	Germanium anion	⁴S	K_h
78	Ge⁺	Germanium cation	²P	K_h
79	CH	Methylidyne	²Π_1/2	C_∞v
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	GeH	germylidene	²Π	C_∞v
84	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
85	CH₂	Methylene	³B₁	C_2v
86	CH₂	Methylene	³Σ_G	D_∞h
87	CH₂	Methylene	¹A₁	C_2v
88	CH₂^-	methylene anion	²B₁	C_2v
89	CH₂⁺	methylene cation	²A₁	C_2v
90	CH₂⁺	methylene cation	²Π	D_∞h
91	SiH₂	silicon dihydride	³B₁	C_2v
92	GeH₂	germylene	¹A₁	C_2v
93	GeH₂^-	germylene anion	²B₁	C_2v
94	CH₃	Methyl radical	²A₁	D_3h
95	CH₃^-	methyl anion	¹A₁	C_3v
96	CH₃⁺	methyl cation	¹A₁^'	D_3h
97	SiH₃	Silyl radical	²A₁	C_3v
98	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
99	GeH₃	Germyl radical	²A₁	C_3v
100	GeH₃⁺	germyl cation	¹A₁^'	D_3h
101	CD₄	methane-d4	¹A₁	T_d
102	CH₂D₂	methane-d2	¹A₁	C_2v
103	CH₃D	methane-d	¹A₁	C_3v
104	CH₄	Methane	¹A₁	T_d
105	CH₄^-	Methane anion	²A₁	T_d
106	CH₄^-	Methane anion	²A₁	C_3v
107	CHD₃	methane-d3	¹A₁	C_3v
108	SiH₂D₂	silane-d2
109	SiH₄	Silane	¹A₁	T_d
110	GeH₄	Germane	¹A₁	T_d
111	SiH₅⁺	Silane, protonated
112	N	Nitrogen atom	⁴S	K_h
113	N	Nitrogen atom	²D	K_h
114	N^-	Nitrogen atom anion	³S	K_h
115	N⁺	Nitrogen atom cation	³P	K_h
116	P	Phosphorus atom	⁴S	K_h
117	P^-	Phosphorus atom anion	³P	K_h
118	P⁺	Phosphorus atom cation	³P	K_h
119	V	Vanadium atom	⁴F	K_h
120	V⁺	Vanadium atom cation	⁵D	K_h
121	As	Arsenic atomic	⁴S	K_h
122	As^-	Arsenic anion	³P	K_h
123	As⁺	Arsenic cation	³P	K_h
124	PH	phosphorus monohydride	³Σ^-	C_∞v
125	AsH	Arsenic monohydride	³Σ	C_∞v
126	AsH	Arsenic monohydride	¹Σ	C_∞v
127	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
128	NH₂	Amino radical	²B₁	C_2v
129	NH₂⁺	Amino cation	³B₁	C_2v
130	NH₂⁺	Amino cation	¹A₁	C_2v
131	AsH₂	Arsenic dihydride	²A₁	C_2v
132	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
133	NH₃	Ammonia	¹A₁	C_3v
134	NH₃^-	Ammonia anion	²A₁	C_3v
135	NH₃⁺	ammonia cation	²A₂^"	D_3h
136	PH₃	Phosphine	¹A₁	C_3v
137	PH₃⁺	Phosphine cation	²A₁	C_3v
138	AsH₃	Arsine	¹A₁	C_3v
139	AsH₃⁺	Arsine cation	²A₁	C_3v
140	AsH₄⁺	Arsonium
141	NH₄	Ammonium radical
142	NH₄⁺	ammonium cation	¹A₁	T_d
143	PH₄	Phosphoranyl radical
144	PH₄⁺	phosphonium cation
145	O	Oxygen atom	³S	K_h
146	O^-	Oxygen atom anion	²P	K_h
147	O⁺	Oxygen atom cation	⁴S	K_h
148	S	Sulfur atom	³P	K_h
149	S	Sulfur atom
150	S^-	Sulfur atom anion	²P	K_h
151	S⁺	Sulfur atom cation	⁴S	K_h
152	Se	Selenium atom	³P	K_h
153	Se^-	Selenium atom anion	²P	K_h
154	Se⁺	Selenium atom cation	⁴S	K_h
155	OH	Hydroxyl radical	²Π	C_∞v
156	OH^-	hydroxide anion	¹Σ	C_∞v
157	OH⁺	hydoxyl cation	³Σ	C_∞v
158	HS	Mercapto radical	²Π	C_∞v
159	HS^-	mercapto anion	¹Σ	C_∞v
160	HS⁺	sulfur monohydride cation	³Σ	C_∞v
161	CrH	Chromium hydride	⁶Σ	C_∞v
162	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
163	HSe	Selenium monohydride	²Π	C_∞v
164	HSe^-	selenium monohydride anion	¹Σ	C_∞v
165	HSe⁺	selenium monohydride cation	³Σ	C_∞v
166	H₂O	Water	¹A₁	C_2v
167	H₂O^-	water anion	²A₁	C_2v
168	H₂O^-	water anion	²A^'	C_s
169	H₂O⁺	water cation	²B₁	C_2v
170	HDO	Water-d1	¹A₁	C_2v
171	H₂S	Hydrogen sulfide	¹A₁	C_2v
172	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
173	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
174	H₂Se	Hydrogen selenide	¹A₁	C_2v
175	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
176	H₃O⁺	hydronium cation	¹A₁	C_3v
177	H₃S⁺	Sulfonium cation	¹A₁	C_3v
178	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
179	F	Fluorine atom	²P	K_h
180	F^-	Fluorine atom anion	¹S	K_h
181	F⁺	Fluorine atom cation	³S	K_h
182	F⁺	Fluorine atom cation	¹D	K_h
183	Cl	Chlorine atom	²P	K_h
184	Cl^-	Chlorine atom anion	¹S	K_h
185	Cl⁺	Chlorine atom cation	³P	K_h
186	Cl⁺	Chlorine atom cation	¹D	K_h
187	Br	Bromine atom	²P	K_h
188	Br^-	Bromine atom anion	¹S	K_h
189	Br⁺	Bromine atom cation	³P	K_h
190	DF	Hydrofluoric acid-d	¹Σ	C_∞v
191	HF	Hydrogen fluoride	¹Σ	C_∞v
192	HF^-	hydrogen fluoride anion	²Σ	C_∞v
193	HF⁺	hydrogen fluoride cation	²Π	C_∞v
194	HCl	Hydrogen chloride	¹Σ	C_∞v
195	HCl^-	hydrogen chloride anion	²Σ	C_∞v
196	HCl⁺	hydrogen chloride cation	²Π	C_∞v
197	HBr	hydrogen bromide	¹Σ	C_∞v
198	HBr^-	hydrogen bromide anion	²Σ	C_∞v
199	HBr⁺	hydrogen bromide cation	²Π	C_∞v
200	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
201	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
202	Ne	Neon atom	¹S	K_h
203	Ne	Neon atom
204	Ne^-	Neon atom anion	²S	K_h
205	Ne⁺	Neon atom cation	²P	K_h
206	Ar	Argon atom	¹S	K_h
207	Ar^-	Argon atom anion	²S	K_h
208	Ar⁺	Argon atom cation	²P	K_h
209	Kr	Krypton atom	¹S	K_h
210	Kr⁺	Krypton cation	²P	K_h
211	HeLi⁺	Helium Lithium cation
212	NeH	neon hydrogen	²Σ	C_∞v
213	ArH⁺	Argon hydride cation	¹Σ	C_∞v
214	KrH⁺	Protonated Krypton	¹Σ	C_∞v
215	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
216	Li₂	Lithium diatomic	¹Σ_g	D_∞v
217	NaLi	lithium sodium	¹Σ	C_∞v
218	Na₂	Sodium diatomic	¹Σ_g	D_∞h
219	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
220	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
221	LiBe	Lithium Beryllium	²Σ	C_∞v
222	LiMg	Lithium magnesium	²Σ	C_∞v
223	NaBe	Sodium Beryllium	²Σ	C_∞v
224	NaMg	Sodium Magnesium	²Σ	C_∞v
225	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
226	Be₂	Beryllium diatomic	³Π_g	D_∞h
227	BeMg	Beryllium Magnesium	¹Σ	C_∞v
228	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
229	LiB	Lithium boride	³Π	C_∞v
230	LiAl	Lithium Aluminum
231	NaAl	Sodium aluminum	¹Σ	C_∞v
232	BeB	Beryllium monoboride	²Π	C_∞v
233	B₂	Boron diatomic	³Σ_g	D_∞h
234	B₂	Boron diatomic	¹Σ_g	D_∞h
235	B₂	Boron diatomic	⁵Σ_u	D_∞h
236	B₂⁺	Boron diatomic cation	²Π	D_∞h
237	BAl	Boron Aluminum	³Σ	C_∞v
238	BGa	Boron Gallium	³Σ	C_∞v
239	AlGa	Aluminum Gallium	³Σ	C_∞v
240	AlGa	Aluminum Gallium	¹Σ	C_∞v
241	Ga₂	Gallium diatomic	³P_iu
242	HBBH	Diborane(2)	³Σ_G	D_∞h
243	LiBH₄	Lithium borohydride	¹A₁	C_3v
244	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
245	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
246	B₂H₆	Diborane	¹A_g	D_2h
247	B₂H₆⁺	Diborane cation
248	Al₂H₆	dialane	¹A_G	D_2h
249	Ga₂H₆	digallane	¹A_G	D_2h
250	LiC	Lithium Carbide	⁴Σ	C_∞v
251	BeC	Beryllium Carbide	³Σ^-	C_∞v
252	BeC	Beryllium Carbide
253	BC	boron monocarbide	⁴Σ^-	C_∞v
254	AlC	Aluminum carbide	⁴Σ	C_∞v
255	BSi	Boron silicide	⁴Σ	C_∞v
256	BSi	Boron silicide	²Σ	C_∞v
257	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
258	C₂	Carbon diatomic	³Σ_g^-
259	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
260	SiC	silicon monocarbide	³Σ	C_∞v
261	SiC	silicon monocarbide	¹Σ	C_∞v
262	GeC	Germanium monocarbide	¹Σ	C_∞v
263	GeC	Germanium monocarbide
264	SiGe	Silicon Germanium
265	Ge₂	Germanium diatomic	³Σ_g	D_∞h
266	C₂H	Ethynyl radical	²Σ	C_∞v
267	C₂H^-	Ethynyl anion	¹Σ	C_∞v
268	C₂H₂	Acetylene	¹Σ_g	D_∞h
269	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
270	C₂H₂⁺	acetylene cation
271	CCH₂	vinylidene	³B₂	C_2v
272	H₂CC^-	vinylidene anion
273	HCCH^-	acetylene anion
274	HCCH^-	acetylene anion
275	Si₂H₂	disilyne
276	Si₂H₂	disilyne
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	CH₃Li	methyl lithium	¹A₁	C_3v
280	CH₂BH	methyleneborane	¹A₁	C_2v
281	C₂H₃	vinyl	²A^'	C_s
282	C₂H₃^-	vinyl anion	¹A^'	C_s
283	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
284	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
285	C₂H₄	Ethylene	¹A_g	D_2h
286	C₂H₄^-	Ethylene anion	²A_g	C_2h
287	C₂H₄⁺	Ethylene cation	²B₃	D₂
288	Si₂H₄	Disilene
289	Si₂H₄	Disilene
290	Si₂H₄	Disilene
291	CH₃BH₂	methylborane	¹A^'	C_s
292	C₂H₅	Ethyl radical	²A^'	C_s
293	C₂H₅^-	Ethyl anion	¹A^'	C_s
294	C₂H₆	Ethane	¹A_1g	D_3d
295	C₂H₆	Ethane	¹A₁^'	D_3h
296	C₂H₆⁺	ethane cation	²B_g	C_2h
297	C₂H₆⁺	ethane cation	²A_g	C_i
298	Si₂H₆	disilane	¹E_u	D_3d
299	GeH₃CH₃	methyl germane	¹A₁	C_3v
300	C₂H₇⁺	Ethane, protonated	¹A	C₂
301	LiN	Lithium Nitride	³Σ	C_∞v
302	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
303	LiP	Lithium monophosphide
304	LiP	Lithium monophosphide
305	BeN	Beryllium mononitride	⁴Σ	C_∞v
306	BeN	Beryllium mononitride	²Π	C_∞v
307	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
308	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
309	MgN	Magnesium Nitride
310	MgN	Magnesium Nitride
311	BP	Boron monophosphide	³Π	C_∞v
312	BP	Boron monophosphide	¹Σ	C_∞v
313	AlP	Aluminum monophosphide	³Σ	C_∞v
314	AlP	Aluminum monophosphide	³Π	C_∞v
315	AlP	Aluminum monophosphide	¹Σ	C_∞v
316	GaN	Gallium mononitride	³Π	C_∞v
317	GaN	Gallium mononitride	¹Σ	C_∞v
318	GaP	Gallium monophosphide	³Σ	C_∞v
319	GaP	Gallium monophosphide	¹Σ	C_∞v
320	GaAs	Gallium arsenide	³Π
321	GaAs	Gallium arsenide	¹Σ
322	BN	boron nitride	³Π	C_∞v
323	BN	boron nitride	¹Σ	C_∞v
324	CN	Cyano radical	²Σ	C_∞v
325	CN^-	cyanide anion	¹Σ	C_∞v
326	SiP	Silicon monophosphide	²Π	C_∞v
327	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
328	N₂	Nitrogen diatomic
329	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
330	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
331	PN	Phosphorus mononitride	¹Σ	C_∞v
332	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
333	AsN	Arsenic mononitride	¹Σ	C_∞v
334	AsP	Arsenic monophosphide	¹Σ	C_∞v
335	As₂	Arsenic diatomic	¹Σ_g	D_∞h
336	HCN	Hydrogen cyanide	¹Σ	C_∞v
337	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
338	HNC⁺	hydrogen isocyanide cation
339	HCP⁺	Phosphaethyne cation
340	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
341	LiNH₂	lithium amide
342	HBNH	Boranimine	¹Σ	C_∞v
343	CNH₂	Aminomethylidyne radical	²B₂	C_2v
344	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
345	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
346	HCNH	methyleneazane	²A^'	CS cis
347	HCNH	methyleneazane	²A^'	CS trans
348	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
349	H₂NN	Isodiazene
350	N₂H₂	(E)-diazene	¹A_g	C_2h
351	N₂H₂	(Z)-Diazene	¹A₁	C_2v
352	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
353	CH₂NH	Methanimine	¹A^'	C_s
354	CH₂NH⁺	Methanimine cation
355	CHNH₂	aminomethylene
356	CHNH₂⁺	Aminocarbene cation
357	CH₂PH	Phosphaethene	¹A^'	C_s
358	BH₂NH₂	Boranamine
359	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
360	N₂H₄	Hydrazine	¹A	C₂
361	N₂H₄⁺	hydrazine cation	²A_G	C_2h
362	CH₃NH₂	methyl amine	¹A^'	C_s
363	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
364	SiH₃NH₂	Silane, amino
365	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
366	BH₃PH₃	borane phosphine
367	BH₃NH₃	borane ammonia	¹A₁	C_3v
368	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
369	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
370	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
371	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
372	N₂H₇⁺	ammonia ammonium dimer
373	LiO	lithium oxide	²Σ	C_∞v
374	LiS	Lithium monosulfide	²Π	C_∞v
375	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
376	NaO	sodium monoxide	²Σ	C_∞v
377	NaS	Sodium sulfide	²Π	C_∞v
378	LiSe	Lithium monoselenide
379	BeO	beryllium oxide	¹Σ	C_∞v
380	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
381	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
382	BO	boron monoxide	²Σ	C_∞v
383	ScO	Scandium monoxide	²Σ	C_∞v
384	GaO	Gallium monoxide	²Σ	C_∞v
385	GaS	Gallium monosulfide
386	CO	Carbon monoxide	¹Σ	C_∞v
387	CO	Carbon monoxide	³Π	C_∞v
388	CO^-	carbon monoxide anion	²Π	C_∞v
389	CO⁺	carbon monoxide cation	²Σ	C_∞v
390	SiO	Silicon monoxide	¹Σ	C_∞v
391	SiS	silicon monosulfide	¹Σ	C_∞v
392	TiO	Titanium monoxide	³Δ	C_∞v
393	CSe	Carbon monoselenide	¹Σ	C_∞v
394	GeO	Germanium monoxide	¹Σ	C_∞v
395	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
396	GeS	Germanium monosulfide	¹Σ	C_∞v
397	SiSe	Silicon Monoselenide
398	SiSe⁺	Silicon Monoselenide cation
399	GeSe	Germanium monoselenide
400	NO	Nitric oxide	²Π	C_∞v
401	NO^-	nitric oxide anion	³Σ	C_∞v
402	NO⁺	nitric oxide cation	¹Σ	C_∞v
403	NS	Mononitrogen monosulfide	²Π	C_∞v
404	NS^-	nitrogen sulfide anion	³Σ	C_∞v
405	PO	Phosphorus monoxide	²Π	C_∞v
406	PS	phosphorus sulfide	²Σ	C_∞v
407	VO	Vanadium monoxide	⁴Σ^-
408	AsO	Arsenic monoxide	²Π	C_∞v
409	NSe	Nitrogen monoselenide	²Π	C_∞v
410	AsS	Arsenic monosulfide	²Π	C_∞v
411	PSe	Phosphorus monoselenide	²Π	C_∞v
412	AsSe	Arsenic monoselenide	²Π	C_∞v
413	O₂	Oxygen diatomic	³Σ_g	D_∞h
414	O₂	Oxygen diatomic	¹Δ_g	D_∞h
415	O₂^-	oxygen diatomic anion	²Π	D_∞h
416	O₂^--	dioxygen dianion
417	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
418	SO	Sulfur monoxide	³Σ	C_∞v
419	SO	Sulfur monoxide	¹Σ	C_∞v
420	SO⁺	sulfur monoxide cation	²Π	C_∞v
421	S₂	Sulfur diatomic	³Σ_g	D_∞h
422	SeO	Selenium monoxide	³Σ	C_∞v
423	Se₂	Selenium diatomic	³Σ_g	D_∞h
424	LiOH	lithium hydroxide	¹Σ	C_∞v
425	BeOH	beryllium monohydroxide	²A^'	C_s
426	BeOH	beryllium monohydroxide	²Σ	C_∞v
427	HBO	Boron hydride oxide	¹Σ	C_∞v
428	HBS	hydrogen boron sulfide	¹Σ	C_∞v
429	COH	Hydroxymethylidyne
430	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
431	HCO	Formyl radical	²A^'	C_s
432	HCO^-	formyl anion	¹A^'	C_s
433	HCO⁺	Formyl cation	¹Σ	C_∞v
434	HNO	Nitrosyl hydride	¹A^'	C_s
435	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
436	NOH	Hydroxyimidogen	³A^"	C_s
437	NOH⁺	O-protonated nitric oxide	²A^'	C_s
438	HNS	Sulfur imide	¹A^'	C_s
439	HNS^-	Sulfur imide anion	²A	C_s
440	HO₂	Hydroperoxy radical	²A^"	C_s
441	HO₂⁺	Hydroperoxy cation	³A^"	C_s
442	HSO⁺	Sulfur Monoxide, S-protonated
443	SOH	Sulfur Hydroxide
444	SOH⁺	Sulfur Monoxide, protonated
445	HS₂	Thiosulfeno radical	²A^"	C_s
446	H₂CO	Formaldehyde	¹A₁	C_2v
447	H₂CO^-	formaldehyde anion	²A^'	C_s
448	H₂CO^-	formaldehyde anion
449	H₂CO⁺	formaldehyde cation	²B₂	C_2v
450	HOCH	hydroxycarbene	¹A^'	CS trans
451	HOCH	hydroxycarbene	¹A^'	CS cis
452	H₂CS	Thioformaldehyde	¹A₁	C_2v
453	H₂CS^-	thioformaldehyde anion
454	H₂CS^-	thioformaldehyde anion
455	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
456	H₂CSe	Selenoformaldehyde
457	H₂NO	nitroxide	²B₁	C_2v
458	H₂NO	nitroxide	²A^'	C_s
459	H₂O₂	Hydrogen peroxide	¹A	C₂
460	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
461	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
462	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
463	H₂OO	water oxide
464	HOSH	hydrogen thioperoxide
465	H₂S₂	Disulfane	¹A	C₂
466	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
467	H₂Se₂	hydrogen diselenide
468	CH₂OH	Hydroxymethyl radical	²A	C₁
469	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
470	CH₃O^-	methoxy anion	¹A₁	C_3v
471	CH₃O⁺	Methoxy cation	³A₁	C_3v
472	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
473	NH₂OH	hydroxylamine	¹A^'	C_s
474	NH₂OH⁺	Hydroxylamine cation
475	NH₃O	Ammonia Oxide	¹A₁	C_3v
476	H₂POH	Phosphinous acid	¹A₁^'	CS trans
477	H₂POH	Phosphinous acid	¹A₁^'	CS cis
478	H₃PO	Phosphine oxide	¹A₁	C_3v
479	NH₂SH	Thiohydroxylamine
480	NH₂SH	Thiohydroxylamine
481	NH₃S	sulfidoazane
482	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
483	CH₃OH	Methyl alcohol	¹A^'	C_s
484	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
485	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
486	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
487	CH₃OH⁺	Methyl alcohol cation	²A	C₁
488	CH₃SH	Methanethiol	¹A^'	C_s
489	CH₃SH⁺	Methanethiol cation	²A^"	C_s
490	SiH₃OH	silanol
491	NH₂OH₂⁺	protonated hydroxylamine
492	NH₃OH⁺	N-protonated hydroxylamine
493	H₂OH₂O	water dimer	¹A^'	C_s
494	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
495	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
496	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
497	LiF	lithium fluoride	¹Σ	C_∞v
498	LiCl	lithium chloride	¹Σ	C_∞v
499	NaF	sodium fluoride	¹Σ	C_∞v
500	NaF⁺	sodium fluoride cation	²Σ	C_∞v
501	NaCl	Sodium Chloride	¹Σ	C_∞v
502	LiBr	Lithium Bromide	¹Σ	C_∞v
503	LiF⁺	lithium fluoride cation	²Π	C_∞v
504	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
505	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
506	TiCl	Titanium Monochloride	⁴Σ	C_∞v
507	ZnF	Zinc monofluoride	²Σ	C_∞v
508	BF	Boron monofluoride	¹Σ	C_∞v
509	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
510	AlCl	Aluminum monochloride	¹Σ	C_∞v
511	ScF	Scandium monofluoride	¹Σ	C_∞v
512	BBr	Boron monobromide	¹Σ	C_∞v
513	GaF	Gallium monofluoride	¹Σ	C_∞v
514	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
515	AlBr	Aluminum monobromide
516	GaCl	Gallium monochloride	¹Σ_G	C_∞v
517	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
518	GaBr	Gallium monobromide
519	CF	Fluoromethylidyne	²Π	C_∞v
520	SiF	silicon monofluoride	²Π	C_∞v
521	SiF^-	silicon monofluoride anion	³Σ	C_∞v
522	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
523	SiCl	Clorosilylidyne	²Π	C_∞v
524	CBr	Carbon monobromide	²Π	C_∞v
525	GeF	Germanium monofluoride	²Π	C_∞v
526	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
527	GeCl	Germanium monochloride	²Π	C_∞v
528	GeCl⁺	Germanium monochloride cation
529	SiBr	Silicon monobromide	²Π	C_∞v
530	SiBr⁺	Silicon monobromide cation
531	NCl	nitrogen monochloride	³Σ	C_∞v
532	AsF	Arsenic monofluoride	³Σ	C_∞v
533	AsF	Arsenic monofluoride	¹Δ	C_∞v
534	NBr	nitrogen monobromide	³Σ^-	C_∞v
535	AsCl	Arsenic monochloride	³Σ	C_∞v
536	PBr	Phosphorus monobromide
537	FO	Oxygen monofluoride	²Π	C_∞v
538	ClO	Monochlorine monoxide	²Π	C_∞v
539	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
540	SF	Monosulfur monofluoride	²Π	C_∞v
541	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
542	SCl	sulfur monochloride	²Π	C_∞v
543	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
544	BrO	Bromine monoxide	²Π	C_∞v
545	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
546	BrO⁺	Bromine monoxide cation
547	SeF	Selenium monofluoride	²Π	C_∞v
548	SBr	Sulfur monobromide radical
549	SBr⁺	Sulfur monobromide cation
550	SeCl	Selenium monochloride	²Π	C_∞v
551	SeBr	Selenium monobromide
552	BrCl	Bromine monochloride	¹Σ	C_∞v
553	F₂	Fluorine diatomic	¹Σ_g	D_∞h
554	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
555	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
556	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
557	ClF⁺	clorine monofluoride cation	²Π	C_∞v
558	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
559	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
560	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
561	BrF	Bromine monofluoride	¹Σ	C_∞v
562	Br₂	Bromine diatomic	¹Σ_g	D_∞h
563	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
564	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
565	HCF	Fluoromethylene	¹A^'	C_s
566	HCF	Fluoromethylene	³A^"	C_s
567	HCCl	Chloromethylene	¹A^'	C_s
568	HCCl	Chloromethylene	³A^"	C_s
569	HSiF	fluorosilylene
570	HSiCl	Chlorosilylene
571	HSiBr	monobromosilylene
572	CHBr	bromomethylene	¹A^'	C_s
573	CHBr	bromomethylene	³A^"	C_s
574	HOF	Hypofluorous acid	¹A^'	C_s
575	HOCl	hypochlorous acid	¹A^'	C_s
576	HOCl⁺	hypochlorous acid cation
577	HOBr	Hypobromous acid	¹A^'	C_s
578	HOBr⁺	Hypobromous acid cation	²A^"	C_s
579	F₂H⁺	Fluorine, protonated	¹A^'	C_s
580	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
581	ClFH⁺	Chlorine fluoride, F-protonated
582	FClH⁺	Chlorine fluoride, Cl-protonated
583	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
584	CH₂Br	bromomethyl radical	²A^'	C_s
585	CH₂Br	bromomethyl radical
586	CH₂F	fluoromethyl radical	²A	C_s
587	CH₂F⁺	fluoromethyl cation
588	CH₂Cl⁺	chloromethyl cation
589	CH₂Cl	chloromethyl radical	²A^'	C_s
590	CH₂Cl	chloromethyl radical	²B₁	C_2v
591	NH₂Cl	chloramine	¹A^'	C_s
592	CH₃F⁺	methyl fluoride cation
593	CD₃F	methylfluoride-d3	¹A₁	C_3v
594	CH₃F	Methyl fluoride	¹A₁	C_3v
595	CD₃Cl	methyl chloride d3	¹A₁	C_3v
596	CH₃Cl	Methyl chloride	¹A₁	C_3v
597	CH₃Cl⁺	Methyl chloride cation
598	SiH₃F	monofluorosilane	¹A₁	C_3v
599	SiH₃Cl	chlorosilane	¹A₁	C₁
600	CH₃Br	methyl bromide	¹A₁	C_3v
601	GeH₃F	monofluorogermane
602	GeH₃Cl	monochlorogermane
603	SiH₃Br	bromosilane	¹A₁	C_3v
604	NH₃Cl⁺	protonated monochloroammonia
605	CH₃ClH⁺	methyl chloride, protonated
606	NH₄Cl	Ammonium chloride
607	LiNe⁺	Lithium Neon cation
608	Ne₂	Neon diatomic	¹Σ_g	D_∞h
609	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
610	Ar₂	Argon diatomic	¹S_g	D_∞h
611	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
612	Li₃	Lithium trimer	²B₂	C_2v
613	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
614	C₃	carbon trimer	¹Σ_g	D_∞h
615	C₃	carbon trimer	¹A₁	C_2v
616	SiC₂	Silicon dicarbide
617	C₃H₃	cyclopropenyl radical	²A^'	C_s
618	C₃H₄	cyclopropene	¹A₁	C_2v
619	CH₂CCH₂	allene	¹A₁	D_2d
620	CH₃CCH	propyne	¹A^'	C_3v
621	C₃H₅	Allyl radical	²A₂	C_2v
622	C₃H₅	Allyl radical	²A^"	C_s
623	C₃H₅⁺	Allyl cation	¹A₁	C_2v
624	CH₃CHCH	1-propenyl radical	²A^'	C_s
625	C₃H₆	Cyclopropane	¹A₁^'	D_3h
626	CH₂CHCH₃	Propene	¹A^'	C_s
627	C₃H₇	n-Propyl radical	²A^"	C₁
628	C₃H₇⁺	cyclopropane, protonated
629	CH₃CHCH₃	Isopropyl radical	²A	C₂
630	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
631	C₃H₈	Propane	¹A₁	C_2v
632	Si₃H₈	trisilane
633	LiCN	lithium cyanide	¹Σ	C*V LiCN
634	LiCN	lithium cyanide	¹A^'	C_s
635	LiCN	lithium cyanide	¹Σ	C*V LiNC
636	NaCN	Sodium Cyanide	¹Σ	C_∞v
637	NaCN	Sodium Cyanide	¹A	C_s
638	NaCN	Sodium Cyanide	¹Σ	C_∞v
639	ZnCN	Zinc monocyanide	²Σ	C_∞v
640	ZnNC	Zinc isocyanide	²Σ	C_∞v
641	AlCN	Aluminum monocyanide
642	AlNC	Aluminum isocyanide
643	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
644	CNN	Diazocarbene
645	NCN	Cyanoimidogen	³Σ_g	D_∞h
646	NCN	Cyanoimidogen	¹Σ_g	D_∞h
647	N₃	azide radical	²Π_g	D_∞h
648	N₃⁺	azide cation	³Σ_g	D_∞h
649	N₃⁺	azide cation	³Σ	C_∞v
650	HCCN	cyanomethylene	³A^"	C_s
651	HCCN	cyanomethylene	³Σ	C_∞v
652	HCCN	cyanomethylene
653	HN₃	hydrogen azide	¹A^'	C_s
654	HN₃⁺	Hydrazoic acid cation
655	HNCNH	diiminomethane	¹A	C₂
656	NH₂CN	cyanamide	¹A₁	C_2v
657	HNNNH⁺	1,2-Triazadienium
658	NH₂NN⁺	hydrazoic acid, protonated
659	CH₃CN	Acetonitrile	¹A₁	C_3v
660	CH₃CN^-	acetonitrile anion	²E	C_3v
661	CH₃CN^-	acetonitrile anion	²A^'	C_s
662	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
663	CHNCH₂	2H-Azirine
664	CHNHCH	1H-Azirine
665	H₂CCNH	Ethenimine
666	H₂CNCH	methyleneaminomethylene
667	HCCNH₂	Ethynamine
668	HCNCH₂⁺	2H-Azirine cation
669	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
670	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
671	NH₂CNH⁺	cyanamide, cn protonated
672	NH₃CN⁺	cyanamide, amine protonated
673	CH₂CHNH	vinylazine	²A^"	CS cis
674	CH₂CHNH	vinylazine	²A^"	CS trans
675	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
676	CH₃CHNH	ethanimine	¹A^'	CS NH down
677	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
678	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
679	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
680	CH₃CH₂NH₂	Ethylamine
681	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
682	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
683	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
684	Li₂O	dilithium oxide	¹Σ_g	D_∞h
685	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
686	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
687	Li₂S	dilithium sulfide	¹A₁	C_2v
688	Na₂O	disodium monoxide	¹Σ_g	Linear
689	Na₂O	disodium monoxide	¹A₁	C_2v
690	Na₂S	Sodium sulfide
691	Na₂S	Sodium sulfide
692	LiO₂	Lithium dioxide
693	NaO₂	Sodium superoxide
694	CCO	Dicarbon monoxide	³Σ	C_∞v
695	CCO	Dicarbon monoxide	¹Π	C_∞v
696	NCO	isocyanato radical	²Π	C_∞v
697	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
698	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
699	N₂O	Nitrous oxide	¹Σ	C_∞v
700	N₂O^-	Nitrous oxide anion	²A^'	C_s
701	NNS	Nitrogen sulfide	¹Σ	C_∞v
702	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
703	CO₂	Carbon dioxide	¹Σ_g	D_∞h
704	CO₂^-	Carbon dioxide anion	²A₁	C_2v
705	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
706	OCS	Carbonyl sulfide	¹Σ	C_∞v
707	CS₂	Carbon disulfide	¹Σ_g	D_∞h
708	CS₂^-	Carbon disulfide anion	²A₁	C_2v
709	TiO₂	Titanium dioxide	¹A₁	C_2v
710	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
711	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
712	OCSe	Carbonyl selenide	¹Σ	C_∞v
713	SCSe	Carbon sulfide selenide
714	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
715	CSe₂	Carbon diselenide	¹A₁	D_∞h
716	NO₂	Nitrogen dioxide	²A₁	C_2v
717	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
718	NSO	sulfinyl amidogen
719	SNO	Nitrogen oxide sulfide
720	AsO₂	Aresenic dioxide	²A₁	C_2v
721	O₃	Ozone	¹A₁	C_s
722	SO₂	Sulfur dioxide	¹A₁	C_2v
723	SSO	Disulfur monoxide	¹A^'	C_s
724	S₃	Sulfur trimer	¹A₁	C_2v
725	S₃	Sulfur trimer
726	S₃^-	Sulfur trimer anion	²B₁	C_2v
727	S₃⁺	Sulfur trimer cation	²B₂	C_2v
728	SeO₂	Selenium dioxide	¹A₁	C_2v
729	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
730	HCCO	ketenyl radical	²Π	C_∞v
731	HCCO	ketenyl radical	²A^"	C_s
732	HCNO	fulminic acid	¹Σ	C_∞v
733	HCNO	fulminic acid	¹A^'	C_s
734	HNCS	Isothiocyanic acid
735	HSCN	thiocyanic acid	¹A^'	C_s
736	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
737	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
738	HCOO	formate neutral radical	²A^'	C_s
739	HOCO	Hydrocarboxyl radical	¹A^'	cis
740	HOCO	Hydrocarboxyl radical	¹A^'	trans
741	O₃H⁺	protonated ozone	¹A^'	C_s
742	O₃H⁺	protonated ozone
743	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
744	C₂H₂O	Oxirene	¹A₁	C_2v
745	CH₂CO	Ketene	¹A₁	C_2v
746	CH₂CS	Thioketene
747	Be(OH)₂	Beryllium hydroxide
748	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
749	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
750	NH₂NO	Nitrosamide	¹A	C₁
751	H₂COO	Dioxymethyl radical	²A^'	C_s
752	H₂COO⁺	dioxymethyl cation	²A^'	C_s
753	HCOOH	Formic acid	¹A^'	C_s
754	HCOOH	Formic acid
755	H₂O₃	Hydrogen trioxide	¹A	C₂
756	HSSSH	trisulfane	¹A	C₂
757	HSSSH	trisulfane	¹A^'	C_s
758	NaOCH₃	Sodium methoxide	¹A₁	C_3v
759	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
760	BH₃CO	Borane carbonyl	¹A₁	C_3v
761	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
762	CH₂CHO	Vinyloxy radical	²A^"	C_s
763	CH₂COH⁺	ketene, protonated
764	CH₂NOH	formaldoxime	¹A^'	C_s
765	CH₃NO	nitrosomethane	¹A^'	C_s
766	CHONH₂	formamide	¹A^'	Planar
767	CHONH₂	formamide	¹A	Non-Planar
768	CNOH₃	1,2-oxaziridine	¹A	C₁
769	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
770	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
771	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
772	CHSNH₂	thioformamide
773	NHCHSH	Methanimidothioic acid
774	CH₂OOH	CH2OOH radical	²A	C₁
775	C₂H₄O	Ethylene oxide	¹A₁	C_2v
776	C₂H₄O⁺	ethylene oxide cation
777	CH₃CHO	Acetaldehyde	¹A^'	C_s
778	CH₃CHO⁺	acetaldehyde cation
779	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
780	C₂H₄S	Thiirane	¹A₁	C_2v
781	CH₂CHSH	Ethenethiol
782	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
783	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
784	NH₂CHOH⁺	Formamide, O-protonated
785	CH₂(OH)₂	methanediol	¹A	C₂
786	CH₃SSH	Hydrogen methyl disulfide
787	HSCH₂SH	Methanedithiol
788	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
789	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
790	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
791	CH₃CH₂O	Ethoxy radical	²A^'	C_s
792	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
793	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
794	CH₃OCH₂	methoxymethyl radical	²A	C₁
795	NH₂CH₂OH	aminomethanol
796	CH₃CH₂OH	Ethanol	¹A^'	C_s
797	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
798	CH₃CH₂SH	ethanethiol	¹A^'	C_s
799	CH₃CH₂SH	ethanethiol	¹A	C₁
800	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
801	CH₃SCH₃⁺	dimethyl sulfide cation
802	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
803	CuF₂	Copper difluoride	²Π_g	D_∞h
804	CNF	iso cyanogen fluoride	¹Σ	C_∞v
805	BrCN	Cyanogen bromide	¹Σ	C_∞v
806	FBO	Boron monofluoride monoxide
807	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
808	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
809	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
810	BeBr₂	Beryllium bromide
811	FCO	Carbonyl fluoride	²A^'	C_s
812	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
813	ClCO	carbonyl monochloride	²A^'	C_s
814	BF₂	Boron difluoride radical	²A₁	C_2v
815	FNO	Nitrosyl fluoride	¹A^'	C_s
816	ClNO	Nitrosyl chloride	¹A^'	C_s
817	FNS	Thionitrosyl fluoride	¹A^'	C_s
818	FSN	Thiazyl fluoride	¹A^'	C_s
819	OPCl	Phosphorus oxychloride
820	BrNO	Nitrosyl bromide	¹A^'	C_s
821	CF₂	Difluoromethylene	¹A₁	D_∞h
822	CF₂	Difluoromethylene	³B₁	C_2v
823	CFCl	chlorofluoromethylene	¹A^'	C_s
824	SiF₂	Silicon difluoride	¹A₁	C_2v
825	SiF₂	Silicon difluoride	³B₁	C_2v
826	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
827	CCl₂^-	dichloromethylene anion	²B₁	C_2v
828	GeF₂	Germanium difluoride	¹A₁	C_2v
829	GeCl₂	Germanium dichloride	¹A₁	C_2v
830	CBr₂	dibromomethylene	¹A₁	C_2v
831	CBr₂	dibromomethylene	³B₁	C_2v
832	FOO⁺	Fluorine dioxide cation
833	OClO	Chlorine dioxide	²B₁	D_∞h
834	OClO^-	Chlorine dioxide anion	¹A^'	C_s
835	ClSO	Sulfur chloride oxide	²A^"	C_s
836	BrOO	Bromine dioxide
837	OBrO	Bromine dioxide radical	²B₁	C_2v
838	PF₂	Phosphorus difluoride
839	PF₂⁺	Phosphorus difluoride cation
840	FClO	chlorosyl fluoride	¹A^'	C_s
841	ClOF	Chlorine hypofluorite	¹A^'	C_s
842	SF₂	sulfur difluoride	¹A₁	C_2v
843	SF₂^-	sulfur difluoride anion	²A^'	C_s
844	SF₂^-	sulfur difluoride anion	²Π	D_∞h
845	SCl₂	Sulfur dichloride	¹A₁	C_2v
846	SeF₂	Selenium difluoride
847	BrOCl	Bromine hypochlorite	¹A^'	C_s
848	SeCl₂	Selenium Dichloride
849	SBr₂	Sulfur dibromide
850	SeBr₂	Selenium dibromide
851	BrOBr	Bromine oxide	¹A₁	C_2v
852	F₃^-	trifluoride anion	¹Σ_g	D_∞h
853	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
854	Br₃^-	tribromide anion
855	SFCl	Sulfur chloride fluoride
856	HCCF	Fluoroacetylene	¹Σ	C_∞v
857	HCCCl	Chloroacetylene	¹Σ	C_∞v
858	HCCBr	bromoacetylene	¹Σ	C_∞v
859	HFCO⁺	formyl fluoride cation	²A^'	C_s
860	COHCl	Formyl chloride	¹A^'	C_s
861	COHBr	Formyl bromide	¹A^'	C_s
862	CHCl₂	dichloromethyl radical	²B₁	C_2v
863	CHCl₂	dichloromethyl radical	²A^'	C_s
864	CHF₂	difluoromethyl radical	²A	C_s
865	CHF₂⁺	difluoromethyl cation
866	CHFCl	Chlorofluoromethyl radical
867	CHFCl⁺	Chlorofluoromethyl cation
868	CHCl₂⁺	dichloromethyl cation
869	CHBr₂	dibromomethyl radical
870	HOClO	Chlorous acid	¹A	C₁
871	NHF₂	difluoramine
872	NHCl₂	dichloroamine
873	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
874	SiH₂F₂	difluorosilane
875	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
876	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
877	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
878	CH₂Br₂	dibromomethane	¹A₁	C_2v
879	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
880	CH₃MgBr	Methyl Magnesium Bromide
881	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
882	CH₂FOH	fluoromethanol
883	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
884	CHClCH₃	1-chloroethyl radical	²A	C₁
885	C₂H₅Br	Ethyl bromide	¹A^'	C_s
886	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
887	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
888	C₄	Carbon tetramer	³Σ_g	D_∞h
889	C₄	Carbon tetramer
890	C₄H₂	Diacetylene	¹Σ_g	D_∞h
891	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
892	C₄H₄	Tetrahedrane
893	C₄H₆	1-Methylcyclopropene	¹A	C₁
894	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
895	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
896	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
897	C₄H₈	methylcyclopropane	¹A^'	C_s
898	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
899	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
900	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
901	Li₃N	trilithium nitride	¹A^'	D_3h
902	Li₃N	trilithium nitride	¹A₁	C_3v
903	C₂N₂	Cyanogen	¹Σ_g	D_∞h
904	As₄	Arsenic tetramer	¹A₁	T_d
905	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
906	H₂CNCN	cyanamide, methylene
907	HNCCNH	Ethenediimine
908	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
909	CH₃N₃	methyl azide	¹A^'	C_s
910	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
911	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
912	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
913	C₂H₅CN	ethyl cyanide	¹A^'	C_s
914	CH₅N₃	Guanidine	¹A	C₁
915	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
916	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
917	H₂NCHCHNH₂	diaminoethylene
918	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
919	CH₆N₃⁺	guanidinium	¹A₁	D₃
920	CH₇N₃	triaminomethane
921	C₄H₈	cyclobutane	¹A₁	D_2d
922	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
923	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
924	N(SiH₃)₃	trisilylamine
925	(CH₃)₃NH⁺	protonated trimethyl amine
926	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
927	Na₂O₂	disodium dioxide
928	C₃O	Tricarbon monoxide	¹Σ	C_∞v
929	ONNO	NO dimer	¹A_g	trans C2H
930	ONNO	NO dimer	¹A₁	cis C2V
931	S₂N₂	Disulfur dinitride	¹A_G	D_2h
932	CS₃^--	Carbonotrithioate
933	NO₃^-	nitrate anion	¹A₁^'	D_3h
934	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
935	SO₃	Sulfur trioxide	¹A₁^'	D_3h
936	SO₃^--	Sulfate dianion
937	SeO₃	selenium trioxide	¹A₁^'	D_3h
938	S₄	Sulfur tetramer
939	S₄	Sulfur tetramer
940	S₄	Sulfur tetramer
941	HNO₃	Nitric acid	¹A^'	C_s
942	NH₂NO₂	nitramide	¹A^'	C_s
943	C₃H₂O	Propadienal
944	C₃H₂O	Propadienal
945	C₂H₂O₂	Ethanedial	¹A_g	C_2h
946	H₂CO₃	Carbonic acid	¹A₁	C_2v
947	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
948	H₂SO₃	Sulfurous acid	¹A^'	C_s
949	C₂H₃NO	Nitrosoethylene
950	CH₃NCO	methylisocyante
951	HOCH₂CN	cyanomethanol
952	CH₃NO₂	Methane, nitro-	¹A^'	C_s
953	NH₂COOH	Carbamic acid	¹A^'	C_s
954	NH₂COOH	Carbamic acid	¹A	C₁
955	H₃AlO₃	Aluminum hydroxide
956	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
957	CH₂CHCHO	Acrolein	¹A^'	C_s
958	CH₂CHCHO	Acrolein
959	NH₂CONH₂	Urea	¹A	C₂
960	NH₂CONH₂	Urea	¹A^'	C_s
961	NH₂CONH₂	Urea	¹A₁	C_2v
962	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
963	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
964	CH₃COCH₂	Acetonyl radical	²A^"	C_s
965	CH₂C(OH)NH₂	1-amino vinyl alchohol
966	CH₃C(OH)=NH	Ethaninidic acid
967	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
968	HCONHCH₃	N-methylformamide	¹A^'	CS cis
969	HCONHCH₃	N-methylformamide	¹A^'	CS trans
970	CH₃CSNH₂	Ethanethioamide
971	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
972	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
973	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
974	C₃H₅OH	Cyclopropanol	¹A	C₁
975	C₃H₆O	2-Propen-1-ol	¹A	C₁
976	C₃H₆O	Acetone enol	¹A^'	C_s
977	C₃H₆O	Oxetane	¹A₁	C_2v
978	C₃H₆O	Oxetane	¹A^'	C_s
979	CH₃CH₂CHO	Propanal	¹A^'	C_s
980	CH₃COCH₃	Acetone	¹A₁	C_2v
981	CH₃COCH₃^-	acetone anion	²A^'	C_s
982	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
983	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
984	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
985	C₃H₇OH	1-Propanol
986	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
987	Li₂F₂	Lithium fluoride dimer
988	FNO₂	Nitryl fluoride	¹A₁	C_2v
989	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
990	ClONO	chlorine nitrite	¹A^'	CS cis
991	BrONO	Bromine nitrite	¹A^'	CS trans
992	CF₂O	Carbonic difluoride	¹A₁	C_2v
993	CF₂O⁺	Carbonic difluoride cation
994	COFCl	Carbonic chloride fluoride	¹A^'	C_s
995	Cl₂CS	Thiophosgene	¹A₁	C_2v
996	COBr₂	Carbonic dibromide	¹A₁	C_2v
997	BF₃	Borane, trifluoro-	¹A^'	D_3h
998	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
999	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1000	BF₃⁺	boron trifluoride cation
1001	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1002	BClF₂	Chlorodifluoroborane
1003	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1004	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1005	BCl₃⁺	Boron Trichloride cation
1006	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1007	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1008	BBr₃	Boron tribromide	¹A₁^'	D_3h
1009	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1010	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1011	CF₂Cl	difluorochloromethyl radical
1012	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1013	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1014	CFCl₂	dichlorofluoromethyl radical
1015	CBr₃	tribromomethyl radical
1016	FOOF	Perfluoroperoxide	¹A	C₂
1017	ClO₂F	Chloryl fluoride	¹A^'	C_s
1018	F₂SO	Thionyl Fluoride	¹A^'	C_s
1019	ClOOCl	Dichlorine dioxide	¹A	C₂
1020	SSCl₂	Thiothionyl chloride
1021	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1022	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1023	NCl₃	nitrogen trichloride	¹A₁	C_3v
1024	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1025	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1026	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1027	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1028	SF₃	Sulfur trifluoride	²A^'	C_s
1029	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1030	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1031	HClO₃	Chloric Acid	¹A^'	C_s
1032	HClO₃	Chloric Acid	¹A	C₁
1033	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1034	SiHF₃	trifluorosilane
1035	CDCl₃	trichloromethane-d	¹A₁	C_3v
1036	CHCl₃	Chloroform	¹A₁	C_3v
1037	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1038	CHFClBr	fluorochlorobromomethane	¹A	C₁
1039	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1040	CHBr₂F	dibromofluoromethane
1041	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1042	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1043	AsF₃H⁺	Arsenic trifluoride, protonated
1044	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1045	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1046	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1047	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1048	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1049	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1050	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1051	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1052	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1053	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1054	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1055	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1056	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1057	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1058	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1059	CH₂CHCH₂F	Allyl Fluoride
1060	CH₂CHCH₂F	Allyl Fluoride
1061	CH₃CHCHF	trans-1-Fluoro-1-propene
1062	CH₂FCH₂OH	2-fluoroethanol
1063	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1064	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1065	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1066	CH₂FCH₂CH₃	1-Fluoropropane
1067	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1068	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1069	B₅H₉	pentaborane9
1070	C₅H₄	pentatetraene
1071	C₅H₆	Propellane	¹A₁	D_3h
1072	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1073	C₅H₈	Bicyclo[1.1.1]pentane
1074	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1075	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1076	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1077	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1078	C₄H₄N	pyrrolide radical	²A₂	C_2v
1079	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1080	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1081	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1082	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1083	C₄H₅N	Pyrrole	¹A₁	C_2v
1084	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1085	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1086	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1087	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1088	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1089	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1090	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1091	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1092	B₂O₃	diboron trioxide
1093	B₂O₃	diboron trioxide
1094	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1095	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1096	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1097	HOONO₂	peroxy nitric acid	¹A	C₁
1098	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1099	CHOOCHO	diformyl ether
1100	H₂SeO₄	Selenic acid	¹A	C₂
1101	C₃H₃NO	Isoxazole	¹A^'	C_s
1102	C₃H₃NO	Oxazole	¹A^'	C_s
1103	C₃H₃NS	Thiazole
1104	C₄H₄O	Furan	¹A₁	C₂
1105	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1106	C₄H₄Se	selenophene
1107	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1108	HOCHCCHOH	allenediol	¹A	C₂
1109	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1110	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1111	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1112	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1113	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1114	CH₂CHSCHCH₂	Divinyl sulfide
1115	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1116	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1117	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1118	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1119	C₄H₁₀O	1-Butanol	¹A^'	C_s
1120	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1121	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1122	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1123	C₄H₉SH	1-Butanethiol
1124	BrONO₂	Bromine nitrate	¹A^'	C_s
1125	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1126	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1127	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1128	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1129	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1130	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1131	CCl₄	Carbon tetrachloride	¹A₁	T_d
1132	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1133	CBrCl₂F	bromodichlorofluoromethane
1134	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1135	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1136	CBr₂ClF	dibromochlorofluoromethane
1137	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1138	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1139	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1140	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1141	GeBr₄	Germanium tetrabromide
1142	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1143	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1144	SeF₄	Selenium tetrafluoride
1145	SCl₄	Sulfur tetrachloride
1146	HClO₄	perchloric acid	¹A	C_s
1147	CF₃OH	trifluoromethanol	¹A^'	C_s
1148	CH₂ClCCCl	1,3-dichloropropyne
1149	CHCl₂CCH	3,3-dichloropropyne
1150	CHCl₂CHO	dichloroacetaldehyde
1151	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1152	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1153	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1154	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1155	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1156	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1157	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1158	CH₂FCH₂CH₂F	1,3-difluoropropane
1159	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1160	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1161	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1162	C₂H₂N₂O	Furazan
1163	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1164	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1165	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1166	C₆H₅^-	phenyl anion	¹A₁	C_2v
1167	C₆H₆	Prismane
1168	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1169	C₆H₆	Benzene	¹A_1g	D_6h
1170	C₆H₆	Benzvalene	¹A₁	C_2v
1171	C₆H₆	Dewar Benzene
1172	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1173	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1174	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1175	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1176	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1177	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1178	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1179	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1180	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1181	C₆H₁₂	hex-1-ene	¹A^'	C_s
1182	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1183	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1184	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1185	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1186	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1187	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1188	C₃H₂O₃	vinylene carbonate
1189	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1190	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1191	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1192	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1193	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1194	C₅H₆O	2H-Pyran
1195	C₅H₆O	Pentadienal
1196	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1197	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1198	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1199	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1200	C₅H₈O	Cyclopentanone	¹A	C₂
1201	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1202	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1203	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1204	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1205	C₄F₂	difluorobutadiyne
1206	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1207	C₂ClF₃	Ethene, chlorotrifluoro-
1208	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1209	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1210	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1211	C₂Br₄	tetrabromoethene
1212	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1213	SiF₅^-	silicon pentafluoride anion
1214	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1215	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1216	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1217	SF₅	Sulfur pentafluoride	²A₁	C_4v
1218	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1219	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1220	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1221	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1222	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1223	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1224	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1225	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1226	C₄H₈O₂	Butanoic acid	¹A	C₁
1227	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1228	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1229	C₇H₁₄	cycloheptane	¹A	C₂
1230	CH(CN)₃	tricyanomethane
1231	HN=C=C(CN)₂	Dicyanoketenimine
1232	C₅H₄O₂	furfural	¹A^'	OCCO cis
1233	C₅H₄O₂	furfural	¹A^'	OCCO trans
1234	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1235	C₅H₈O₂	Acetylacetone	¹A	C₂
1236	C₇H₁₀	Norbornene
1237	C₆H₁₂O	Oxepane
1238	F₂CCCF₂	tetrafluoroallene
1239	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1240	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1241	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1242	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1243	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1244	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1245	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1246	C₈H₆	Calicene	¹A₁	C_2v
1247	C₈H₈	cubane	¹A_1G	O_h
1248	S₄N₄	Tetrasulfur tetranitride
1249	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1250	C₅H₉NO₂	Proline	¹A	C₁
1251	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1252	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1253	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1254	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1255	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1256	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1257	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1258	C₆H₄Cl₂	1,4-dichlorobenzene
1259	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1260	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1261	C(CN)₄	tetracyanomethane	¹A₁	T_d
1262	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1263	C₃F₆	hexafluoropropene
1264	C₁₀H₈	Azulene	¹A₁	C_2v
1265	C₁₀H₈	naphthalene	¹A_g	D_2h
1266	C₁₀H₁₀	bullvalene
1267	C₁₀H₂₂	Decane	¹A_G	C_2h
1268	C₄F₆	perfluorobutadiene	¹A	C₂
1269	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1270	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1271	C₁₂H₈	biphenylene	¹A_g	D_2h
1272	S₂F₁₀	disulphur decafluoride
1273	C₁₃H₁₀	Fluorene
1274	C₁₄H₁₄	Bibenzyl	¹A	C₂
1275	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1276	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1277	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	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	KH	Potassium hydride	kh
19	KH⁺	Potassium hydrogen cation	kh+
20	Be^-	Beryllium atom anion	be-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	CaH	Calcium monohydride	cah
32	CaH⁺	Calcium monohydride cation	cah+
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	AlH₄^-	Aluminum tetrahydride anion	alh4-
48	C^-	Carbon atom anion	c-
49	Ti	Titanium atom	ti
50	Ti^-	Titanium atom anion	ti-
51	Ti⁺	Titanium atom cation	ti+
52	Sn	Tin atom	sn
53	Sn⁺	Tin cation	sn+
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH₂	silicon dihydride	sih2
57	SiH₂^-	silicon dihydride anion	sih2-
58	SiH₂⁺	silicon dihydride cation	sih2+
59	SiH₃^-	Silyl anion	sih3-
60	CH₄⁺	Methane cation	ch4+
61	SiH₄⁺	Silane cation	sih4+
62	SnH₄	Stannane	snh4
63	Sb	Antimony atom	sb
64	NH	Imidogen	nh
65	NH^-	Imidogen anion	nh-
66	NH⁺	imidogen cation	nh+
67	PH^-	phosphorus monohydride anion	ph-
68	PH⁺	phosphorus monohydride cation	ph+
69	SbH	Antimony monohydride	sbh
70	ND₂	Amidogen-d2	nd2
71	NH₂^-	amino anion	nh2-
72	PH₂	Phosphino radical	ph2
73	PH₂^-	Phosphino anion	ph2-
74	PH₂⁺	Phosphino cation	ph2+
75	ND₃	Ammonia-d3	nd3
76	SbH₃	Stibine	sbh3
77	Cr	Chromium atom	cr
78	Te	Tellurium atom	te
79	Te⁺	Tellurium atom cation	te+
80	DO	Hydroxyl-d	od
81	DS	Mercapto-d	ds
82	TeH	Telluryl radical	teh
83	D₂O	Deuterium oxide	d2o
84	D₂S	Hydrogen sulfide-d2	d2s
85	H₂Te	Hydrogen Telluride	h2te
86	Mn	Manganese atom	mn
87	I	Iodine atom	iodine
88	I^-	Iodine atom anion	iodine-
89	I⁺	Iodine atom cation	iodine+
90	DCl	Hydrochloric acid-d	dcl
91	HI	Hydrogen iodide	hi
92	HI⁺	Hydrogen iodide cation	hi+
93	H₂F⁺	dihydrogen fluoride cation	h2f+
94	H₂I⁺	Iodonium	h2i+
95	Fe	Iron atom	fe
96	Xe	Xenon atom	xe
97	NeH⁺	neon hydrogen cation	neh+
98	XeH⁺	Xenon, protonated	xeh+
99	Co	Cobalt atom	cobalt
100	Ni	Nickel atom	ni
101	Li₂^-	lithium diatomic anion	li2-
102	Li₂⁺	lithium diatomic cation	li2+
103	NaLi^-	lithium sodium anion	lina-
104	NaLi⁺	lithium sodium cation	lina+
105	LiK	Lithium Potassium	lik
106	NaK	Sodium Potassium	nak
107	NaK⁺	Sodium Potassium diatomic cation	nak+
108	K₂	Potassium diatomic	k2
109	Cu₂	Copper diatomic	cu2
110	Be₂^-	Beryllium diatomic anion	be2-
111	Be₂⁺	Beryllium diatomic cation	be2+
112	Mg₂^-	magnesium diatomic anion	mg2-
113	Mg₂⁺	magnesium diatomic cation	mg2+
114	Ca₂	Calcium diatomic	ca2
115	B₂^-	Boron diatomic anion	b2-
116	Al₂	Aluminum diatomic	al2
117	Al₂^-	aluminum diatomic anion	al2-
118	Al₂⁺	aluminum diatomic cation	al2+
119	CaC	Calcium monocarbide	cac
120	BC^-	boron monocarbide anion	bc-
121	BC⁺	boron monocarbide cation	bc+
122	C₂^-	carbon diatomic anion	c2-
123	SiC^-	silicon monocarbide anion	sic-
124	SiC⁺	silicon monocarbide cation	sic+
125	Si₂	Silicon diatomic	si2
126	Si₂^-	silcon diatomic anion	si2-
127	Si₂⁺	silcon diatomic cation	si2+
128	C₂H⁺	Ethynyl cation	c2h+
129	ZnCH₂	Zinc methylene	znch2
130	CCH₂	vinylidene	vinylidene
131	CuCH₃	monomethyl copper	cuch3
132	ZnCH₃	Zinc monomethyl	znch3
133	CH₃CH	methylmethylene	ch3ch
134	CH₂SiH₂	silaethylene	ch2sih2
135	C₂H₅⁺	Ethyl cation	c2h5+
136	CH₃SiH₃	methyl silane	ch3sih3
137	BeN^-	Beryllium mononitride anion	ben-
138	BN^-	boron nitride anion	bn-
139	AlN^-	aluminum mononitride anion	aln-
140	AlN⁺	aluminum mononitride cation	aln+
141	BN⁺	boron nitride cation	bn+
142	AlN	Aluminum nitride	aln
143	CN⁺	Cyano cation	cn+
144	CP	Carbon monophosphide	cp
145	CP^-	carbon monophosphide anion	cp-
146	CP⁺	carbon monophosphide cation	cp+
147	SiN	Silicon nitride	sin
148	SiN^-	silicon mononitride anion	sin-
149	SiN⁺	silicon mononitride cation	sin+
150	SiP^-	Silicon monophosphide anion	sip-
151	SiP⁺	Silicon monophosphide cation	sip+
152	TiN	Titanium mononitride	tin
153	PN^-	phosphorus nitride anion	pn-
154	PN⁺	phosphorus nitride cation	pn+
155	P₂^-	phosphorus diatomic anion	p2-
156	P₂⁺	phosphorus diatomic cation	p2+
157	SbN	Antimony nitride	sbn
158	HNB	hydrogen nitrogen boron	hnb
159	HNC	hydrogen isocyanide	hnc
160	HCN^-	Hydrogen cyanide anion	hcn-
161	HCP	Phosphaethyne	hcp
162	NNH	Dinitrogen monohydride	nnh
163	HPO	Hydrogen phosphorus oxide	hpo
164	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
165	H₂CN⁺	hydrocyanonium cation	h2cn+
166	P₂H₄	Diphosphine	p2h4
167	CH₃PH₂	Methyl phosphine	ch3ph2
168	CH₃NH₃⁺	protonated methylamine	ch3nh3+
169	LiO^-	lithium oxide anion	lio-
170	LiO⁺	lithium oxide cation	lio+
171	NaO^-	sodium oxide anion	nao-
172	NaO⁺	sodium oxide cation	nao+
173	KO	Potassium monoxide	ko
174	KO⁺	Potassium monoxide cation	ko+
175	CuO	Copper Monoxide	cuo
176	BeO^-	Beryllium monoxide anion	beo-
177	BeS	beryllium sulfide	bes
178	MgO	magnesium oxide	mgo
179	MgO^-	magnesium oxide anion	mgo-
180	MgO⁺	magnesium oxide cation	mgo+
181	CaO	Calcium monoxide	cao
182	MgS	magnesium sulfide	mgs
183	MgS^-	magnesium sulfide anion	mgs-
184	MgS⁺	magnesium sulfide cation	mgs+
185	CaS	Calcium sulfide	cas
186	ZnO	zinc monoxide	zno
187	BeS^-	Beryllium monosulfide anion	bes-
188	BeS⁺	Beryllium monosulfide cation	bes+
189	BO^-	boron monoxide anion	bo-
190	AlO	Aluminum monoxide	alo
191	AlO^-	Aluminum monoxide anion	alo-
192	AlO⁺	aluminum monoxide cation	alo+
193	BS	boron sulfide	bs
194	BS^-	boron monosulfide anion	bs-
195	BS⁺	boron monosulfide cation	bs+
196	AlS	Aluminum sulfide	als
197	AlS^-	aluminum monosulfide anion	als-
198	AlS⁺	aluminum monosulfide cation	als+
199	BO⁺	boron monoxide cation	bo+
200	CS	carbon monosulfide	cs
201	CS^-	carbon monosulfide anion	cs-
202	CS⁺	carbon monosulfide cation	cs+
203	SiO^-	silicon monoxide anion	sio-
204	SiO⁺	silicon monoxide cation	sio+
205	SiS^-	silicon monosulfide anion	sis-
206	SiS⁺	silicon monosulfide cation	sis+
207	CSe^-	Carbon monoselenide anion	cse-
208	CSe⁺	Carbon monoselenide cation	cse+
209	NS⁺	nitrogen sulfide cation	ns+
210	PO^-	phosphorus monoxide anion	po-
211	PO⁺	phosphorus monoxide cation	po+
212	PS^-	phosphorus monosulfide anion	ps-
213	PS⁺	phosphorus monosulfide cation	ps+
214	SO^-	sulfur monoxide anion	so-
215	S₂^-	sulfur diatomic anion	s2-
216	S₂⁺	sulfur diatomic cation	s2+
217	SeO^-	selenium monoxide anion	seo-
218	SeO⁺	selenium monoxide cation	seo+
219	SeS	Selenium monosulfide	ses
220	SeS^-	selenium monosulfide anion	ses-
221	SeS⁺	selenium monosulfide cation	ses+
222	TeO	Tellurium monoxide	teo
223	Se₂^-	selenium diatomic anion	se2-
224	Se₂⁺	selenium diatomic cation	se2+
225	Te₂	Tellurium diatomic	te2
226	NaOH	sodium hydroxide	naoh
227	KOH	Potassium hydroxide	koh
228	MgOH	magnesium hydroxide	mgoh
229	CaOH	Calcium monohydroxide	caoh
230	HCS	Thioformyl radical	hcs
231	HCS^-	Thioformyl anion	hcs-
232	HCS⁺	Thioformyl cation	hcs+
233	HNO^-	Nitrosyl hydride anion	hno-
234	HO₂^-	Hydroperoxy anion	ho2-
235	CH₃O	Methoxy radical	ch3o
236	CH₃S	thiomethoxy	ch3s
237	CH₃SeH	Methane selenol	ch3seh
238	H₂ONH₃	Water Ammonia Dimer	h2onh3
239	LiCl^-	lithium chloride anion	licl-
240	LiCl⁺	lithium chloride cation	licl+
241	NaF^-	sodium fluoride anion	naf-
242	KF	Potassium Fluoride	kf
243	NaCl^-	sodium chloride anion	nacl-
244	NaCl⁺	sodium chloride cation	nacl+
245	KCl	Potassium Chloride	kcl
246	CuF	Copper monofluoride	cuf
247	LiBr^-	lithium bromide anion	libr-
248	LiBr⁺	lithium bromide cation	libr+
249	CuCl	Copper monochloride	cucl
250	NaBr	Sodium Bromide	nabr
251	NaBr^-	sodium bromide anion	nabr-
252	NaBr⁺	sodium bromide cation	nabr+
253	KBr	Potassium Bromide	kbr
254	LiI	Lithium Iodide	lii
255	NaI	Sodium Iodide	nai
256	KI	Potassium Iodide	ki
257	LiF^-	lithium fluoride anion	lif-
258	BeF	Beryllium monofluoride	bef
259	BeF⁺	Beryllium monofluoride cation	bef+
260	BeCl	beryllium monochloride	becl
261	MgF	Magnesium monofluoride	mgf
262	MgF^-	magnesium fluoride anion	mgf-
263	CaF	Calcium monofluoride	caf
264	MgCl	magnesium monochloride	mgcl
265	MgCl^-	magnesium monochloride anion	mgcl-
266	MgCl⁺	magnesium monochloride cation	mgcl+
267	CaCl	calcium monochloride	cacl
268	ZnF^-	Zinc monofluoride anion	znf-
269	ZnF⁺	Zinc monofluoride cation	znf+
270	ZnCl	Zinc monochloride	zncl
271	CaBr	Calcium monobromide	cabr
272	BeCl^-	beryllium monochloride anion	becl-
273	BeCl⁺	beryllium monochloride cation	becl+
274	BF^-	Boron monofluoride anion	bf-
275	BF⁺	Boron monofluoride cation	bf+
276	AlF^-	Aluminum monofluoride anion	alf-
277	AlF⁺	Aluminum monofluoride cation	alf+
278	BCl	boron monochloride	bcl
279	BCl^-	boron monochloride anion	bcl-
280	BCl⁺	boron monochloride cation	bcl+
281	AlCl^-	aluminum monochloride anion	alcl-
282	AlCl⁺	aluminum monochloride cation	alcl+
283	AlI	Aluminum monoiodide	ali
284	CF^-	carbon monofluoride anion	cf-
285	CF⁺	carbon monofluoride cation	cf+
286	CCl	carbon monochloride	ccl
287	CCl^-	carbon monochloride anion	ccl-
288	CCl⁺	carbon monochloride cation	ccl+
289	SiCl^-	silicon monochloride anion	sicl-
290	SiCl⁺	silicon monochloride cation	sicl+
291	NF	nitrogen fluoride	nf
292	NF^-	nitrogen monofluorine anion	nf-
293	NF⁺	nitrogen monofluoirde cation	nf+
294	NCl^-	nitrogen monochloride anion	ncl-
295	NCl⁺	nitrogen monochloride cation	ncl+
296	PF	phosphorus monofluoride	pf
297	PF^-	phosphorus monofluoride anion	pf-
298	PF⁺	phosphorus monofluoride cation	pf+
299	PCl	phosphorus chloride	pcl
300	PCl^-	phosphorus monochloride anion	pcl-
301	PCl⁺	phosphorus monochloride cation	pcl+
302	SbF	Antimony monofluoride	sbf
303	SbCl	Antimony monochloride	sbcl
304	FO^-	flourine oxide anion	fo-
305	FO⁺	fluorine monoxide cation	fo+
306	ClO^-	chlorine monoxide anion	clo-
307	SF^-	sulfur monofluoride anion	sf-
308	SCl^-	sulfur monochloride anion	scl-
309	IO	Iodine monoxide	io
310	ClF^-	clorine monofluoride anion	clf-
311	BrF^-	bromine fluoride anion	brf-
312	BrF⁺	bromine fluoride cation	brf+
313	BrCl^-	bromine chloride anion	brcl-
314	BrCl⁺	bromine chloride cation	brcl+
315	IF	Iodine monofluoride	if
316	ICl	Iodine monochloride	icl
317	IBr	Iodine monobromide	ibr
318	I₂	Iodine diatomic	i2
319	I₂⁺	Iodine diatomic cation	i2+
320	DOCl	Hypochlorous acid-d	docl
321	HOI	Hypoiodous acid	hoi
322	FHF	Hydrogen difluoride	fhf
323	NH₂F	monofluoroamine	nh2f
324	H₂F₂	Hydrogen fluoride dimer	h2f2
325	CH₃I	methyl iodide	ch3i
326	SiH₃I	Silyl Iodide	sih3i
327	C₃⁺	carbon trimer cation	c3+
328	C₃H₃	Propargyl radical	propargyl
329	C₃H₃^-	Propargyl anion	c3h3-
330	C₃H₃⁺	cyclopropenyl cation	cpr+
331	C₃H₃⁺	Propargyl cation	c3h3+
332	Zn(CH₃)₂	dimethyl zinc	dmz
333	SiH₂(CH₃)₂	dimethylsilane	dms
334	KCN	Potassium cyanide	kcn
335	CuCN	Copper cyanide	cucn
336	N₃^-	azide anion	n3-
337	HCNN	diazomethyl radical	hcnn
338	CH₂N₂	diazirine	ch2n2
339	CH₂NN	diazomethane	ch2nn
340	CH₃NC	methyl isocyanide	ch3nc
341	NHCHNH₂	aminomethanimine	cn2h4
342	C₂H₅N	Aziridine	c2h5n
343	CH₂CHNH₂	aminoethene	aminoethene
344	CH₂NCH₃	N-methylmethanimine	nmm
345	NH₂BHNH₂	diaminoborane	nh2bhnh2
346	CH₃NHCH₃	Dimethylamine	ch3nhch3
347	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
348	CNO^-	fulminate	cno-
349	NCO^-	cyanate	nco-
350	SCN	thiocyanato radical	scn
351	SCN^-	thiocyanide anion	scn-
352	BO₂	Boron dioxide	bo2
353	N₂O⁺	Nitrous oxide cation	n2o+
354	OCS⁺	Carbonyl sulfide cation	cos+
355	SiO₂	silicon dioxide	sio2
356	CS₂⁺	Carbon disulfide cation	cs2+
357	SCTe	Carbon sulfide Telluride	scte
358	NO₂^-	Nitrogen dioxide anion	no2-
359	PO₂	Phosphorus dioxide	po2
360	PO₂^-	Phosphorus dioxide anion	po2-
361	PO₂⁺	Phosphorus dioxide cation	po2+
362	O₃^-	Ozone anion	o3-
363	O₃⁺	Ozone cation	o3+
364	SO₂^-	Sulfur dioxide anion	so2-
365	SO₂⁺	Sulfur dioxide cation	so2+
366	TeO₂	Tellurium Dioxide	teo2
367	CS₂H⁺	Carbon disulfide, protonated	cs2h+
368	HNCO	Isocyanic acid	hnco
369	HOCN	cyanic acid	hocn
370	HCO₂^-	formate anion	hco2-
371	HNNO	nitrosoazane	hnno
372	HOCO⁺	Hydrocarboxyl cation	hoco+
373	HNO₂	Nitrous acid	hno2
374	HNO₂⁺	nitrous acid cation	hno2+
375	CH₂CO⁺	Ketene cation	ch2co+
376	HCCOH	ethynol	hccoh
377	CH₂O₂	Dioxirane	diox
378	CH₃CO	Acetyl radical	ch3co
379	CH₃CO^-	Acetyl anion	ch3co-
380	CH₃CO⁺	acetyl cation	ch3co+
381	CH₃OO	methylperoxy radical	ch3oo
382	CH₃OO^-	methylperoxy anion	ch3oo-
383	CH₃OO⁺	methylperoxy cation	ch3oo+
384	CH₂CHOH	ethenol	ch2choh
385	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
386	CH₃OOH	Methyl peroxide	ch3ooh
387	H₂OH₂CO	water formaldehyde dimer	h2oh2co
388	CH₃OHH₂O	methanol water dimer	ch3ohh2o
389	H₂OCH₃OH	water methanol dimer	h2och3oh
390	ZnF₂	Zinc difluoride	znf2
391	FCN	Cyanogen fluoride	fcn
392	ClCN	chlorocyanogen	clcn
393	ICN	Cyanogen iodide	icn
394	MgCl₂	Magnesium dichloride	mgcl2
395	CaCl₂	Calcium Chloride	cacl2
396	ZnCl₂	Zinc dichloride	zncl2
397	CaBr₂	Calcium dibromide	cabr2
398	CaF₂	Calcium difluoride	caf2
399	INO	Nitrosyl iodide	ino
400	CF₂^-	Difluoromethylene anion	cf2-
401	CF₂⁺	Difluoromethylene cation	cf2+
402	CCl₂	dichloromethylene	ccl2
403	CCl₂⁺	dichloromethylene cation	ccl2+
404	SiCl₂	Dichlorosilylene	sicl2
405	FOO	Dioxygen monofluoride radical	foo
406	ClOO	chloroperoxy radical	cloo
407	ClOO⁺	chloroperoxy cation	cloo+
408	OClO⁺	Chlorine dioxide cation	oclo+
409	ClS₂	Sulfur chloride	cls2
410	NF₂	Difluoroamino radical	nf2
411	NF₂⁺	Difluoroamino cation	nf2+
412	F₂O	Difluorine monoxide	f2o
413	SF₂⁺	sulfur difluoride cation	sf2+
414	Cl₂O	Dichlorine monoxide	cl2o
415	I₃^-	triiodide	i3-
416	HCCF⁺	fluoroacetylene cation	hccf+
417	HFCO	formyl fluoride	hfco
418	BHF₂	Difluoroborane	bhf2
419	BHCl₂	Borane, dichloro-	bhcl2
420	CH₂FCl	fluorochloromethane	ch2fcl
421	CH₂FI	fluoroiodomethane	ch2fi
422	CH₂ClI	chloroiodomethane	ch2cli
423	CH₂BrI	bromoiodomethane	ch2bri
424	CH₂I₂	Diiodomethane	ch2i2
425	CH₂CHF⁺	fluoroethene cation	ch2chf+
426	C₂H₃Cl	Ethene, chloro-	ch2chcl
427	C₂H₃Br	vinyl bromide	c2h3br
428	C₂H₃I	Vinyl iodide	c2h3i
429	CH₃OCl	methyl hypochlorite	ch3ocl
430	C₂H₅F	fluoroethane	c2h5f
431	CH₃CH₂Cl	Ethyl chloride	c2h5cl
432	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
433	C₂H₅I	Ethyl iodide	c2h5i
434	XeF₂	Xenon difluoride	xef2
435	C₄⁺	Carbon tetramer cation	c4+
436	C₂H₃CCH	1-Buten-3-yne	c2h3cch
437	C₄H₄	cyclobutadiene	cbd
438	H₂CCCCH₂	Butatriene	h2cccch2
439	C₄H₆	Cyclobutene	c822355
440	C₄H₆	Methylenecyclopropane	c6142730
441	CH₂CCHCH₃	1,2-Butadiene	butad12
442	CH₃CCCH₃	2-Butyne	c503173
443	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
444	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
445	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
446	B(CH₃)₃	trimethylborane	bme3
447	Al(CH₃)₃	trimethyl aluminum	tma
448	C(CH₃)₃	Tert-butyl radical	tbutyl
449	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
450	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
451	CH₃CH(CH₃)CH₃	Isobutane	isobutane
452	SiH(CH₃)₃	trimethylsilane	trimsi
453	C₂N₂⁺	Cyanogen cation	c2n2+
454	P₄	Phosphorus tetramer	p4
455	HCCCN	Cyanoacetylene	hcccn
456	C₃H₃N	acrylonitrile	ch2chcn
457	C₃H₇N	Cyclopropylamine	cpram
458	C₃H₇N	Azetidine	azet
459	C₂H₈N₂	Ethylenediamine	ethdiam
460	CH₃NHNHCH₃	dimethyl hydrazine	dmh
461	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
462	N(CH₃)₃	Trimethylamine	trimeam
463	As(CH₃)₃	trimethyl arsine	tmas
464	Li₂O₂	dilithium dioxide	li2o2
465	K₂O₂	dipotassium dioxide	k2o2
466	B₂O₂	Diboron dioxide	b2o2
467	CO₃	Carbon trioxide	co3
468	CO₃^--	carbonate	co3--
469	NO₃	Nitrogen trioxide	no3
470	SO₃^-	Sulfur trioxide anion	so3-
471	SO₃⁺	Sulfur trioxide cation	so3+
472	TeO₃	Tellurium trioxide	teo3
473	HCO₃^-	bicarbonate anion	hco3-
474	HSO₃	Hydroxysulfonyl radical	hso3
475	C₂H₂CO	cyclopropenone	c2h2co
476	HCCCHO	2-propynal	hcccho
477	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
478	H₂CS₃	thiocarbonic acid	h2cs3
479	CH₃COO^-	acetate anion	ch3coo-
480	CH₃ONO	Methyl nitrite	ch3ono
481	H₃BO₃	Boric acid	h3bo3
482	C₃H₄O	2-Propyn-1-ol	c107197
483	C₃H₄O	allenol	c9000071
484	C₃H₄O	Cyclopropanone	cpone
485	C₃H₄O	Methylketene	c6004440
486	NH₂CONH₂⁺	Urea cation	urea+
487	NH₂CSNH₂	Thiourea	thiourea
488	C₂H₄O₂	1,3-dioxetane	c2h4o2
489	CH₃COOH	Acetic acid	ch3cooh
490	CH₃OCHO	methyl formate	ch3ocho
491	CHOCH₂OH	hydroxy acetaldehyde	haa
492	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
493	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
494	HCOOHH₂O	Formic acid water dimer	hcoohh2o
495	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
496	CH₃CONH₂	Acetamide	acetamide
497	C₂H₅OO	ethylperoxy radical	c2h5oo
498	C₃H₆O	Propylene oxide	prox
499	C₃H₆S	Thietane	thietane
500	C₃H₆S	Thiirane, methyl-	methiirane
501	C₂H₆O₂	1,2-Ethanediol	ethdiol
502	CH₃OOCH₃	dimethylperoxide	dmp
503	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
504	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
505	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
506	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
507	C₃H₇SH	1-Propanethiol	prsh
508	CH₃CHSHCH₃	2-Propanethiol	isoprsh
509	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
510	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
511	Na₂F₂	Sodium Fluoride Dimer	na2f2
512	Na₂Cl₂	Disodium dichloride	na2cl2
513	C₂F₂	difluoroacetylene	c2f2
514	C₂Cl₂	dichloroacetylene	c2cl2
515	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
516	ClNO₂	Nitryl chloride	clno2
517	N₂F₂	(Z)-Difluorodiazene	n2f2_z
518	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
519	CCl₂O	Phosgene	cl2co
520	AlF₂Cl	Aluminum chloride difluoride	alclf2
521	AlFCl₂	Aluminum dichloride fluoride	alcl2f
522	AlCl₃	Aluminum trichloride	alcl3
523	AlBr₃	Aluminum Bromide	albr3
524	ClO₃	Chlorine trioxide	clo3
525	ClO₃^-	chlorate anion	clo3-
526	BrO₃^-	Bromate anion	bro3-
527	CF₃	Trifluoromethyl radical	cf3
528	CCl₃	Trichloromethyl radical	ccl3
529	CCl₃^-	Trichloromethyl anion	ccl3-
530	CCl₃⁺	Trichloromethyl cation	ccl3+
531	SiCl₃	trichlorosilyl radical	sicl3
532	SiCl₃⁺	trichlorosilyl cation	sicl3+
533	FSSF	Difluorodisulfane	fssf
534	S₂F₂	Thio-thionyl fluoride	s2f2
535	SOCl₂	thionyl chloride	socl2
536	SeOCl₂	selenium oxychloride	seocl2
537	NF₃⁺	Nitrogen trifluoride cation	nf3+
538	PF₃	Phosphorus trifluoride	pf3
539	PCl₃	Phosphorus trichloride	pcl3
540	SbF₃	Antimony Trifluoride	sbf3
541	SbCl₃	Antimony Trichloride	sbcl3
542	AsBr₃	Arsenic tribromide	asbr3
543	NI₃	Nitrogen triiodide	ni3
544	PI₃	Phosphorus triiodide	pi3
545	ClSSCl	Disulfur dichloride	s2cl2
546	BrF₃	Bromine trifluoride	brf3
547	IF₃	iodone trifluoride	if3
548	CHF₂Cl	difluorochloromethane	chf2cl
549	CHFCl₂	fluorodichloromethane	chfcl2
550	SiHCl₃	Trichlorosilane	sihcl3
551	CHF₂I	difluoroiodomethane	chf2i
552	CHFClI	fluorochloroiodomethane	chfcli
553	CHCl₂I	dichloroiodomethane	chcl2i
554	CHBr₃	bromoform	chbr3
555	CHI₃	Iodoform	chi3
556	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
557	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
558	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
559	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
560	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
561	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
562	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
563	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
564	CH₃COF	Acetyl fluoride	ch3cof
565	CH₂ClCHO	chloroacetaldehyde	ch2clcho
566	CH₃COCl	Acetyl Chloride	ch3cocl
567	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
568	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
569	CH₂CFCH₃	2-fluoropropene	2fpro
570	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
571	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
572	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
573	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
574	CH₃CH₂CH₂Br	n-propyl bromide	prbr
575	CH₃CHBrCH₃	i-propyl bromide	iprbr
576	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
577	C₅H₅	cyclopentadienyl radical	c5h5
578	C₅H₅^-	cylopentadienyl anion	c5h5-
579	C₅H₆	1,3-Cyclopentadiene	c542927
580	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
581	C₅H₆	3-Penten-1-yne, (E)-	c2004695
582	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
583	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
584	C₅H₆	Cyclopropylacetylene	c6746947
585	C₅H₇	1,3-pentadienyl radical	pdyl
586	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
587	C₅H₈	1,2-Pentadiene	c591957
588	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
589	C₅H₈	1,3-Pentadiene, (E)-	c2004708
590	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
591	C₅H₈	1,4-Pentadiene	c591935
592	C₅H₈	1-pentyne	a1pentyne
593	C₅H₈	2,3-Pentadiene	c591968
594	C₅H₈	Cyclobutane, methylene-	c1120565
595	C₅H₈	Cyclopentene	c142290
596	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
597	C₅H₁₀	1-Butene, 2-methyl-	c563462
598	C₅H₁₀	2-Butene, 2-methyl-	c513359
599	C₅H₁₀	2-Pentene, (E)-	c646048
600	C₅H₁₀	2-Pentene, (Z)-	c627203
601	C₅H₁₀	Cyclopentane	c287923
602	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
603	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
604	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
605	C₅H₁₂	Butane, 2-methyl-	buta2
606	C₅H₁₂	Pentane	pentane
607	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
608	Si(CH₃)₄	tetramethylsilane	tms
609	N₂O₃	Dinitrogen trioxide	n2o3
610	C₃H₂N₂	Malononitrile	c3h2n2
611	C₂H₃N₃	1H-1,2,4-Triazole	c288880
612	C₃H₄N₂	1H-Pyrazole	1hpyraz
613	C₄H₅N	(E)-2-Butenenitrile	c627269
614	C₄H₅N	(Z)-2-Butenenitrile	c1190767
615	C₄H₅N	2H-pyrrole	pyrrole2
616	C₄H₅N	3H-pyrrole	pyrrole3
617	C₄H₅N	Cyclopropanecarbonitrile	c5500210
618	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
619	C₃H₆N₂	3-Aminopropionitrile	c151188
620	C₅H₈	Bicyclo[2.1.0]pentane	c185944
621	C₅H₈	Spiropentane	c157404
622	C₄H₉N	Cyclobutylamine	cbam
623	C₄H₉N	Pyrrolidine	pyrrolidine
624	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
625	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
626	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
627	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
628	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
629	C₃O₂⁺	Carbon suboxide cation	c3o2+
630	CaCO₃	Calcium Carbonate	caco3
631	PO₄^---	phosphate	po4---
632	SO₄^--	sulfate	so4--
633	HSO₄^-	bisulfate anion	hso4-
634	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
635	CHOCOOH	oxo acetic acid	oaa
636	H₂SO₄	Sulfuric acid	h2so4
637	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
638	CH₃NO₃	Methyl nitrate	ch3no3
639	H₃PO₄	Phosphoric Acid	h3po4
640	C₄H₄O⁺	Furan cation	furan+
641	C₄H₄S	Thiophene	furans
642	C₃H₄O₂	β–Propiolactone	beta
643	C₃H₄O₂	2-Propenoic acid	propenoic2
644	C₃H₄O₂	propanedial	propanedial
645	C₃H₄O₂	propenalol	propenalol
646	C₂H₄O₃	trioxolane124	triox
647	CH₂CHCONH₂	Acrylamide	c79061
648	CH₅N₃S	Hydrazinecarbothioamide	c79196
649	H₂NCH₂COOH	Glycine	glycine
650	C₄H₆O	cis-2-butenal	butenal2c
651	C₄H₆O	Cyclobutanone	cbutone
652	C₄H₆O	Furan, 2,3-dihydro-	furan23h
653	C₄H₆O	Furan, 2,5-dihydro-	furan25h
654	CH₂CHOCHCH₂	Vinyl ether	vinylether
655	CHOCHCHCH₃	2-Butenal	butenal2
656	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
657	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
658	C₂H₆N₂O	Urea, methyl-	c598505
659	C₃H₆O₂	1,3-Dioxolane	dioxolane
660	CH₃COOCH₃	methyl acetate	aame
661	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
662	C₃H₇NO	dimethylformamide	dmf
663	C₃H₇NO	Propanamide	propanam
664	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
665	C₄H₈O	Cyclobutanol	c2919235
666	C₄H₈O	Furan, tetrahydro-	thf
667	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
668	CH₃COCH₂CH₃	2-Butanone	buta2one
669	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
670	CHOCH₂CH₂CH₃	Butanal	butanal
671	C₃H₈O₂	1,3-Propanediol	c504632
672	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
673	C₃H₈O₂	Methane, dimethoxy-	c109875
674	C₃H₈O₂	Propylene glycol	c57556
675	C₃H₈S₂	1,3-Propanedithiol	c109808
676	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
677	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
678	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
679	C₄H₁₀O	Propane, 2-methoxy-	c598538
680	C₄H₁₀O⁺	1-Butanol cation	butanol1+
681	C₂H₅SC₂H₅	Diethyl sulfide	etset
682	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
683	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
684	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
685	FNO₃	Fluorine nitrate	fno3
686	ClONO₂	Chlorine nitrate	clono2
687	TiCl₄	Titanium tetrachloride	ticl4
688	ClO₄^-	perchlorate anion	clo4-
689	BF₄^-	tetrafluoroboron anion	bf4-
690	ClFO₃	Perchloryl fluoride	clfo3
691	SO₂Cl₂	Sulfuryl chloride	so2cl2
692	F₃NO	Nitrogen trifluoride oxide	f3no
693	F₃PO	Phosphoryl fluoride	pf3o
694	Cl₃PO	Phosphoryl chloride	pcl3o
695	CF₄	Carbon tetrafluoride	cf4
696	SiF₄	Silicon tetrafluoride	sif4
697	CFCl₃	Trichloromonofluoromethane	cfcl3
698	CCl₄⁺	Carbon tetrachloride cation	ccl4+
699	SiCl₄	Silane, tetrachloro-	sicl4
700	CF₃I	trifluoroiodomethane	cf3i
701	CBrCl₃	Methane, bromotrichloro-	cbrcl3
702	CCl₃I	trichloroiodomethane	ccl3i
703	CFClBrI	fluorochlorobromoiodomethane	cfclbri
704	CF₂I₂	difluorodiiodomethane	cf2i2
705	CBr₄	Carbon tetrabromide	cbr4
706	CCl₂I₂	dichlorodiiodomethane	ccl2i2
707	CBr₃I	tribromoiododmethane	cbr3i
708	CI₄	tetraiodomethane	ci4
709	SiI₄	silicon tetraiodide	sii4
710	C₂HF₃	Trifluoroethylene	c2hf3
711	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
712	CHClCCl₂	Trichloroethylene	chclccl2
713	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
714	HSO₃F	Fluorosulfonic acid	hso3f
715	CHClCCHCl	1,3-dichloroallene	chclcchcl
716	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
717	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
718	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
719	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
720	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
721	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
722	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
723	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
724	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
725	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
726	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
727	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
728	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
729	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
730	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
731	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
732	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
733	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
734	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
735	C₄H₉F	1-fluorobutane	butaf1
736	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
737	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
738	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
739	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
740	XeF₄	Xenon tetrafluoride	xef4
741	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
742	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
743	C₆H₄	Benzyne	benzyne
744	C₆H₅	phenyl	phenyl
745	C₆H₆	2,4-Hexadiyne	hexadiyne
746	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
747	C₆H₆⁺	Benzene cation	c6h6+
748	C₆H₈	(E)-hexa-1,3,5-triene	c821078
749	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
750	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
751	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
752	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
753	C₆H₈	3-Methylenecyclopentene	c930267
754	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
755	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
756	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
757	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
758	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
759	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
760	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
761	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
762	C₆H₁₀	1-Hexyne	hexyne1
763	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
764	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
765	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
766	C₆H₁₀	2-Hexyne	c764352
767	C₆H₁₀	cyclohexene	cyclohexene
768	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
769	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
770	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
771	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
772	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
773	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
774	C₆H₁₂	(E)-2-Hexene	e2hexene
775	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
776	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
777	C₆H₁₂	(Z)-hex-2-ene	z2hexene
778	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
779	C₆H₁₂	3-methylenepentane	c760214
780	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
781	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
782	C₆H₁₂	Cyclohexane	cyclohexane
783	C₆H₁₂	Cyclopentane, methyl-	c96377
784	C₆H₁₂	Ethylcyclobutane	c4806615
785	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
786	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
787	C₆H₁₄	Hexane	hexane
788	C₆H₁₄	Pentane, 2-methyl-	penta2
789	C₆H₁₄	Pentane, 3-methyl-	penta3
790	C₄N₂	2-Butynedinitrile	c4n2
791	C₂H₂N₄	sym-tetrazine	ttz
792	C₃H₃N₃	1,3,5-Triazine	triazine135
793	CH₃N₅	5-Aminotetrazole	c4418615
794	C₄H₄N₂	1,3-Diazine	diazine13
795	C₄H₄N₂	Pyrazine	pyrazine
796	C₄H₄N₂	Pyridazine	pyridazine
797	C₄H₄N₂	Succinonitrile	c110612
798	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
799	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
800	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
801	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
802	C₅H₅N	E-2,4-pentadienenitrile	bdcn
803	C₅H₅N	Pyridine	pyridine
804	B₃N₃H₆	borazine	borazine
805	C₆H₆	Fulvene	fulvene
806	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
807	C₅H₇N	(E)-2-Pentenenitrile	c26294984
808	C₅H₇N	(E)-3-Pentenenitrile	c16529661
809	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
810	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
811	C₅H₇N	Cyclobutanecarbonitrile	c4426113
812	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
813	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
814	C₅H₉N	Pentanenitrile	c110598
815	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
816	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
817	C₅H₁₁N	Cyclopentanamine	cypentam
818	C₅H₁₁N	Piperidine	piper
819	C₄H₁₂N₂	1,2-Butanediamine	c4426486
820	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
821	Li₂CO₃	Lithium Carbonate	li2co3
822	C₂O₄^--	oxalate anion	c2o4
823	C₂H₃NO₃	Oxamic acid	oxamic
824	C₄H₄O₂	2(5H)-Furanone	furanone
825	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
826	C₂H₄N₂O₂	Oxalamide	oxalamide
827	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
828	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
829	C₄H₅NO	3-Methylisoxazole	isox3m
830	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
831	C₄H₅NS	4-Methylthiazole	c693958
832	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
833	C₅H₆O	2-methylfuran	furan2m
834	C₅H₆O	3-Methylfuran	furan3m
835	C₅H₆S	Thiophene, 2-methyl-	c554143
836	C₅H₆S	Thiophene, 3-methyl-	c616444
837	C₄H₆O₂	2,3-Butanedione	c431038
838	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
839	C₄H₆O₂	Crotonic Acid	crot
840	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
841	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
842	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
843	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
844	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
845	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
846	C₄H₆OS	Vinyl sulfoxide	c1115157
847	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
848	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
849	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
850	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
851	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
852	C₄H₇NO	2-Pyrrolidinone	c616455
853	C₄H₇NO	Methacrylamide	c79390
854	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
855	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
856	C₃H₇ONO	Propyl nitrite	prono
857	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
858	CH₃CH(NH₂)COOH	Alanine	alanine
859	CH₃NHCH₂COOH	Sarcosine	sarcosine
860	NH₂CH₂CH₂COOH	β–alanine	betaalanine
861	NH₂COOC₂H₅	Urethane	urethane
862	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
863	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
864	C₅H₈O	Methyl cyclopropyl ketone	c765435
865	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
866	NH₂CONHC₂H₅	Urea, ethyl-	c625525
867	C₄H₈O₂	1,3-Dioxane	dioxan13
868	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
869	C₄H₈O₂	1,4-Dioxane	dioxan14
870	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
871	C₄H₈OS	s-Ethyl thioacetate	c625605
872	C₃H₈O₃	1,2,3-Propanetriol	glycerin
873	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
874	C₄H₉NO	Butanamide	c541355
875	C₄H₉NO	Propanamide, 2-methyl-	c563837
876	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
877	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
878	C₅H₁₀O	2-Pentanone	mpk
879	C₅H₁₀O	Cyclopentanol	c96413
880	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
881	C₅H₁₀O	Pentanal	pal
882	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
883	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
884	C₅H₁₀S	Cyclopentanethiol	c1679078
885	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
886	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
887	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
888	C₄H₁₀O₂	1,3-Butanediol	budiol13
889	C₄H₁₀O₂	1,4-Butanediol	budiol14
890	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
891	C₄H₁₀OS	Diethyl sulfoxide	c70291
892	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
893	C₄H₁₁NO	Diethylhydroxylamine	c3710847
894	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
895	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
896	C₅H₁₂O	1-Pentanol	pentanol1
897	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
898	C₅H₁₂O	2-Pentanol	peol2
899	C₅H₁₂O	3-Pentanol	pentan3ol
900	C₅H₁₂O	Butane, 1-methoxy-	meobu
901	C₅H₁₂O	Propane, 1-ethoxy-	proet
902	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
903	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
904	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
905	C₅H₁₂S	1-Pentanethiol	c110667
906	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
907	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
908	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
909	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
910	C₅H₁₂S	Ethyl propyl sulfide	c4110503
911	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
912	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
913	CF₃CN	Acetonitrile, trifluoro-	cf3cn
914	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
915	B₂F₄	Diboron tetrafluoride	b2f4
916	B₂Cl₄	Diboron tetrachloride	b2cl4
917	C₂F₄	Tetrafluoroethylene	c2f4
918	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
919	C₂FCl₃	fluorotrichloroethene	c2fcl3
920	C₂Cl₄	Tetrachloroethylene	c2cl4
921	PCl₅	Phosphorus pentachloride	pcl5
922	SbCl₅	Antimony pentachloride	sbcl5
923	BrF₅	bromine pentafluoride	brf5
924	ClF₅	chlorinepentafluoride	clf5
925	IF₅	pentafluoroiodine	if5
926	CF₃CHO	trifluoroacetaldehyde	cf3cho
927	CCl₃CHO	trichloroacetaldehyde	ccl3cho
928	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
929	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
930	CF₃COOH	trifluoroacetic acid	cf3cooh
931	C₄H₃ClO	Furan, 2-chloro	fur2cl
932	C₄H₃ClO	Furan,3-chloro	fur3cl
933	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
934	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
935	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
936	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
937	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
938	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
939	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
940	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
941	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
942	C₆H₅CH₂	benzyl radical	benzyl
943	C₆H₅CH₃	toluene	toluene
944	C₇H₈	cycloheptatriene	cht
945	C₇H₈	Norbornadiene	norbor
946	C₇H₈	Quadricyclane	qucy
947	C₇H₁₂	Norbornane	nor
948	C₇H₁₆	2-methylhexane	2mhex
949	C₇H₁₆	3-methylhexane	hex3m
950	C₇H₁₆	heptane	heptane
951	C₆H₇N	2-Methylpyridine	mp
952	C₆H₅NH₂	aniline	aniline
953	C₆H₁₃N	2-Methylpiperidine	pip2m
954	C₆H₁₃N	cyclohexanamine	cham
955	C₆H₁₅N	triethylamine	tea
956	N₂O₅	Dinitrogen pentoxide	n2o5
957	C₄H₂O₃	Maleic Anhydride	malan
958	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
959	C₆H₅O	phenoxy radical	phenoxy
960	C₅H₅NO	2(1H)-Pyridinone	c72762006
961	C₅H₅NO	2(3H)-Pyridinone	c9000048
962	C₅H₅NO	2(5H)-Pyridinone	c9000037
963	C₅H₅NO	2-Pyridinol	c109104
964	C₅H₅NO	3(2H)-Pyridinone	c9000004
965	C₅H₅NO	3(4H)-Pyridinone	c9000026
966	C₅H₅NO	3(6H)-Pyridinone	c9000015
967	C₅H₅NO	3-Pyridinol	c109002
968	C₅H₅NO	4(1H)-Pryidinone	c9000060
969	C₅H₅NO	4(3H)-Pryidinone	c9000059
970	C₅H₅NO	4-Pyridinol	c626642
971	C₆H₅OH	phenol	phenol
972	C₆H₆O	2,4-Cyclohexadienone	c24599573
973	C₆H₅SH	Benzenethiol	phsh
974	HO₂CCHNH₂CH₂OH	Serine	serine
975	C₄H₈O₂S	Sulfolane	sulfolane
976	CH(C₂H₃)₃	trivinyl methane	tvm
977	C₆H₁₀O	cyclohexanone	chexo
978	C₆H₁₂O	hexanal	c6h12o
979	C₃H₇OC₃H₇	di-n-propyl ether	propr
980	CF₃COF	trifluoroacetyl fluoride	cf3cof
981	CF₃COCl	trifluoroacetyl chloride	cf3cocl
982	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
983	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
984	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
985	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
986	C₆H₅F	Fluorobenzene	bzf
987	C₆H₅Cl	chlorobenzene	bzcl
988	C₆H₅Br	bromobenzene	bzbr
989	C₆H₅CCH	phenylacetylene	phac
990	C₈H₆	benzocyclobutadiene	bcbd
991	C₈H₆	Pentalene	pentalene
992	C₆H₅CHCH₂	Styrene	styrene
993	C₈H₈	cyclooctatetraene	cot
994	C₆H₅CH₂CH₃	Ethylbenzene	etbz
995	CH₃C₆H₄CH₃	meta-xylene	mxylene
996	CH₃C₆H₄CH₃	paraxylene	pxylene
997	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
998	C₈H₁₆	cyclooctane	cyclooct
999	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1000	C₈H₁₈	Octane	c8h18
1001	C₆H₅CN	phenyl cyanide	phcn
1002	C₆H₁₂N₂	Triethylenediamine	ted
1003	C₄O₄^--	squarate dianion	c4o4--
1004	S₈	Octasulfur	s8
1005	C₆H₄O₂	parabenzoquinone	pbq
1006	C₄H₄N₂O₂	Uracil	uracil
1007	C₆H₅OCH₃	Anisole	anisole
1008	C₆H₁₂O₂	Methyl pivalate	c598981
1009	C₆H₁₂O₂	Hexanoic acid	hexa
1010	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1011	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1012	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1013	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1014	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1015	C₂F₆	hexafluoroethane	c2f6
1016	IF₇	Iodine heptafluoride	if7
1017	C₆H₄F₂	metadifluorobenzene	mdfb
1018	C₆H₄F₂	orthodifluorobenzene	odfb
1019	C₉H₈	Indene	indene
1020	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1021	C₉H₂₀	Nonane	nonane
1022	C₅H₄N₄	purine	purine
1023	C₈H₇N	Indole	indole
1024	C₆H₅NO₂	Nitrobenzene	c6h5no2
1025	C₆H₅COOH	benzoic acid	benzo
1026	CH₃COC₆H₅	acetophenone	acph
1027	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1028	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1029	C₈H₁₈O	1-Octanol	octanol
1030	C₁₀H₁₆	adamantane	adamantane
1031	C₆N₄	Tetracyanoethylene	tcne
1032	C₆N₄^-	tetracyanoethylene anion	tcne-
1033	C₃F₈	perfluoropropane	c3f8
1034	Fe(CO)₅	Iron pentacarbonyl	ipc
1035	Fe(C₅H₅)₂	ferrocene	fecp2
1036	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1037	C₁₂H₈	Acenaphthylene	acenaph
1038	C₁₂H₁₀	biphenyl	biphenyl
1039	C₁₂H₁₀	Heptalene	heptalene
1040	C₆H₁₂O₆	Inositol	inositol
1041	C₆F₆	hexafluorobenzene	c6f6
1042	C₁₄H₁₀	Anthracene	anth
1043	C₁₄H₁₀	Phenanthrene	phenanthrene
1044	C₁₂H₁₀N₂	azobenzene	azobenzene
1045	C₁₆H₁₀	Pyrene	pyrene
1046	C₁₈H₁₂	Tetracene	tetracene
1047	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