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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
29	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
30	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
31	BeH₂⁺	Beryllium dihydride cation
32	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
33	B	Boron atom	²P	K_h
34	B	Boron atom	⁴P	K_h
35	B⁺	Boron atom cation	¹S	K_h
36	Al	Aluminum atom	²P	K_h
37	Al^-	Aluminum atom anion	³P	K_h
38	Al⁺	Aluminum atom cation	¹S	K_h
39	Sc	Scandium atom	²D	K_h
40	Sc⁺	Scandium cation	³D	K_h
41	Ga	Gallium atom	²P
42	Ga^-	Gallium atom anion	³P	O_h
43	Ga⁺	Gallium atom cation	¹S
44	BH	Boron monohydride	¹Σ	C_∞v
45	BH	Boron monohydride	³Π	C_∞v
46	BH^-	boron monohydride anion	⁴Σ	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₂^-	boron dihydride anion	³B₁	C_2v
52	BH₂^-	boron dihydride anion	¹A₁	C_2v
53	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
54	BH₃	boron trihydride	¹A₁^'	D_3h
55	BH₃⁺	boron trihydride cation	²B₂	C_2v
56	BH₃⁺	boron trihydride cation		C_2v
57	AlH₃	aluminum trihydride	¹A₁^'	D_3h
58	AlH₃^-	aluminum trihydride anion		C_3v
59	ScH₃	Scandium trihydride	¹A₁^'	D_3h
60	ScH₃	Scandium trihydride	¹A₁	C_3v
61	GaH₃	Gallium trihydride	¹A₁^'	D_3h
62	BH₄	borohydride	²B₂	C_2v
63	BH₄^-	borohydride anion	¹A₁	T_d
64	C	Carbon atom	³P₀	K_h
65	C	Carbon atom	³P₁	K_h
66	C^-	Carbon atom anion	²D	K_h
67	C⁺	Carbon atom cation	²P	K_h
68	Si	Silicon atom	³P	K_h
69	Si	Silicon atom	¹S	K_h
70	Si^-	Silicon atom anion	⁴S	K_h
71	Si⁺	Silicon atom cation	²P	K_h
72	Ge	Germanium atom	³P	K_h
73	Ge^-	Germanium anion	⁴S	K_h
74	Ge⁺	Germanium cation	²P	K_h
75	CH	Methylidyne	²Π_1/2	C_∞v
76	SiH	Silylidyne	²Π	C_∞v
77	SiH^-	silicon monohydride anion	³Σ	C_∞v
78	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
79	GeH	germylidene	²Π	C_∞v
80	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
81	CH₂	Methylene	³B₁	C_2v
82	CH₂	Methylene	³Σ_G	D_∞h
83	CH₂	Methylene	¹A₁	C_2v
84	CH₂^-	methylene anion	²B₁	C_2v
85	CH₂⁺	methylene cation	²A₁	C_2v
86	CH₂⁺	methylene cation	²Π	D_∞h
87	SiH₂	silicon dihydride	¹A₁	C_2v
88	SiH₂	silicon dihydride	³B₁	C_2v
89	GeH₂	germylene	¹A₁	C_2v
90	GeH₂^-	germylene anion	²B₁	C_2v
91	CH₃	Methyl radical	²A₁	D_3h
92	CH₃^-	methyl anion	¹A₁	C_3v
93	CH₃⁺	methyl cation	¹A₁^'	D_3h
94	SiH₃	Silyl radical	²A₁	C_3v
95	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
96	GeH₃	Germyl radical	²A₁	C_3v
97	GeH₃⁺	germyl cation	¹A₁^'	D_3h
98	CD₄	methane-d4	¹A₁	T_d
99	CH₂D₂	methane-d2	¹A₁	C_2v
100	CH₃D	methane-d	¹A₁	C_3v
101	CH₄	Methane	¹A₁	T_d
102	CH₄^-	Methane anion	²A₁	T_d
103	CH₄^-	Methane anion	²A₁	C_3v
104	CHD₃	methane-d3	¹A₁	C_3v
105	SiH₂D₂	silane-d2
106	SiH₄	Silane	¹A₁	T_d
107	GeH₄	Germane	¹A₁	T_d
108	SiH₅⁺	Silane, protonated
109	N	Nitrogen atom	⁴S	K_h
110	N	Nitrogen atom	²D	K_h
111	N⁺	Nitrogen atom cation	³P	K_h
112	P	Phosphorus atom	⁴S	K_h
113	V	Vanadium atom	⁴F	K_h
114	V⁺	Vanadium atom cation	⁵D	K_h
115	As	Arsenic atomic	⁴S	K_h
116	As^-	Arsenic anion	³P	K_h
117	As⁺	Arsenic cation	³P	K_h
118	PH	phosphorus monohydride	³Σ^-	C_∞v
119	AsH	Arsenic monohydride	³Σ	C_∞v
120	AsH	Arsenic monohydride	¹Σ	C_∞v
121	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
122	NH₂	Amino radical	²B₁	C_2v
123	NH₂⁺	Amino cation	³B₁	C_2v
124	NH₂⁺	Amino cation	¹A₁	C_2v
125	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
126	NH₃	Ammonia	¹A₁	C_3v
127	NH₃^-	Ammonia anion	²A₁	C_3v
128	NH₃⁺	ammonia cation	²A₂^"	D_3h
129	PH₃	Phosphine	¹A₁	C_3v
130	PH₃⁺	Phosphine cation	²A₁	C_3v
131	AsH₃	Arsine	¹A₁	C_3v
132	AsH₃⁺	Arsine cation	²A₁	C_3v
133	AsH₄⁺	Arsonium
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O⁺	Oxygen atom cation	⁴S	K_h
140	S	Sulfur atom	³P	K_h
141	S	Sulfur atom
142	S^-	Sulfur atom anion	²P	K_h
143	S⁺	Sulfur atom cation	⁴S	K_h
144	Se	Selenium atom	³P	K_h
145	Se^-	Selenium atom anion	²P	K_h
146	Se⁺	Selenium atom cation	⁴S	K_h
147	OH	Hydroxyl radical	²Π	C_∞v
148	OH^-	hydroxide anion	¹Σ	C_∞v
149	OH⁺	hydoxyl cation	³Σ	C_∞v
150	HS	Mercapto radical	²Π	C_∞v
151	HS^-	mercapto anion	¹Σ	C_∞v
152	HS⁺	sulfur monohydride cation	³Σ	C_∞v
153	CrH	Chromium hydride	⁶Σ	C_∞v
154	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
155	HSe	Selenium monohydride	²Π	C_∞v
156	HSe^-	selenium monohydride anion	¹Σ	C_∞v
157	HSe⁺	selenium monohydride cation	³Σ	C_∞v
158	H₂O	Water	¹A₁	C_2v
159	H₂O^-	water anion	²A₁	C_2v
160	H₂O^-	water anion	²A^'	C_s
161	H₂O⁺	water cation	²B₁	C_2v
162	HDO	Water-d1	¹A₁	C_2v
163	H₂S	Hydrogen sulfide	¹A₁	C_2v
164	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
165	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
166	H₂Se	Hydrogen selenide	¹A₁	C_2v
167	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
168	H₃O⁺	hydronium cation	¹A₁	C_3v
169	H₃S⁺	Sulfonium cation	¹A₁	C_3v
170	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
171	F	Fluorine atom	²P	K_h
172	F^-	Fluorine atom anion	¹S	K_h
173	F⁺	Fluorine atom cation	³S	K_h
174	F⁺	Fluorine atom cation	¹D	K_h
175	Cl	Chlorine atom	²P	K_h
176	Cl^-	Chlorine atom anion	¹S	K_h
177	Cl⁺	Chlorine atom cation	³P	K_h
178	Cl⁺	Chlorine atom cation	¹D	K_h
179	Br	Bromine atom	²P	K_h
180	Br^-	Bromine atom anion	¹S	K_h
181	Br⁺	Bromine atom cation	³P	K_h
182	HF	Hydrogen fluoride	¹Σ	C_∞v
183	HF^-	hydrogen fluoride anion	²Σ	C_∞v
184	HF⁺	hydrogen fluoride cation	²Π	C_∞v
185	HCl	Hydrogen chloride	¹Σ	C_∞v
186	HCl^-	hydrogen chloride anion	²Σ	C_∞v
187	HCl⁺	hydrogen chloride cation	²Π	C_∞v
188	HBr	hydrogen bromide	¹Σ	C_∞v
189	HBr^-	hydrogen bromide anion	²Σ	C_∞v
190	HBr⁺	hydrogen bromide cation	²Π	C_∞v
191	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
192	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
193	Ne	Neon atom	¹S	K_h
194	Ne	Neon atom
195	Ne⁺	Neon atom cation	²P	K_h
196	Ar	Argon atom	¹S	K_h
197	Kr	Krypton atom	¹S	K_h
198	Kr⁺	Krypton cation	²P	K_h
199	HeLi⁺	Helium Lithium cation
200	NeH	neon hydrogen	²Σ	C_∞v
201	ArH⁺	Argon hydride cation	¹Σ	C_∞v
202	KrH⁺	Protonated Krypton	¹Σ	C_∞v
203	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
204	Li₂	Lithium diatomic	¹Σ_g	D_∞v
205	NaLi	lithium sodium	¹Σ	C_∞v
206	Na₂	Sodium diatomic	¹Σ_g	D_∞h
207	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
208	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
209	LiBe	Lithium Beryllium	²Σ	C_∞v
210	LiMg	Lithium magnesium	²Σ	C_∞v
211	NaBe	Sodium Beryllium	²Σ	C_∞v
212	NaMg	Sodium Magnesium	²Σ	C_∞v
213	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
214	Be₂	Beryllium diatomic	³Π_g	D_∞h
215	BeMg	Beryllium Magnesium	¹Σ	C_∞v
216	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
217	LiB	Lithium boride	³Π	C_∞v
218	LiAl	Lithium Aluminum
219	NaAl	Sodium aluminum	¹Σ	C_∞v
220	BeB	Beryllium monoboride	²Π	C_∞v
221	B₂	Boron diatomic	³Σ_g	D_∞h
222	B₂	Boron diatomic	¹Σ_g	D_∞h
223	B₂	Boron diatomic	⁵Σ_u	D_∞h
224	B₂⁺	Boron diatomic cation	²Π	D_∞h
225	BAl	Boron Aluminum	³Σ	C_∞v
226	BGa	Boron Gallium	³Σ	C_∞v
227	AlGa	Aluminum Gallium	³Σ	C_∞v
228	AlGa	Aluminum Gallium	¹Σ	C_∞v
229	Ga₂	Gallium diatomic	³P_iu
230	HBBH	Diborane(2)	³Σ_G	D_∞h
231	LiBH₄	Lithium borohydride	¹A₁	C_3v
232	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
233	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
234	B₂H₆	Diborane	¹A_g	D_2h
235	B₂H₆⁺	Diborane cation
236	Al₂H₆	dialane	¹A_G	D_2h
237	Ga₂H₆	digallane	¹A_G	D_2h
238	LiC	Lithium Carbide	⁴Σ	C_∞v
239	BeC	Beryllium Carbide	³Σ^-	C_∞v
240	BeC	Beryllium Carbide
241	BC	boron monocarbide	⁴Σ^-	C_∞v
242	AlC	Aluminum carbide	⁴Σ	C_∞v
243	BSi	Boron silicide	⁴Σ	C_∞v
244	BSi	Boron silicide	²Σ	C_∞v
245	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
246	C₂	Carbon diatomic	³Σ_g^-
247	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
248	SiC	silicon monocarbide	³Σ	C_∞v
249	SiC	silicon monocarbide	¹Σ	C_∞v
250	GeC	Germanium monocarbide	¹Σ	C_∞v
251	GeC	Germanium monocarbide
252	SiGe	Silicon Germanium
253	Ge₂	Germanium diatomic	³Σ_g	D_∞h
254	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
255	C₂H	Ethynyl radical	²Σ	C_∞v
256	C₂H^-	Ethynyl anion	¹Σ	C_∞v
257	C₂H₂	Acetylene	¹Σ_g	D_∞h
258	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
259	C₂H₂⁺	acetylene cation
260	CCH₂	vinylidene	³B₂	C_2v
261	H₂CC^-	vinylidene anion
262	HCCH^-	acetylene anion
263	HCCH^-	acetylene anion
264	Si₂H₂	disilyne
265	Si₂H₂	disilyne
266	Si₂H₂	disilyne
267	Si₂H₂	disilyne
268	CH₃Li	methyl lithium	¹A₁	C_3v
269	CH₂BH	methyleneborane	¹A₁	C_2v
270	C₂H₃	vinyl	²A^'	C_s
271	C₂H₃^-	vinyl anion	¹A^'	C_s
272	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
273	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
274	C₂H₄	Ethylene	¹A_g	D_2h
275	C₂H₄^-	Ethylene anion	²A_g	C_2h
276	C₂H₄⁺	Ethylene cation	²B₃	D₂
277	Si₂H₄	Disilene
278	Si₂H₄	Disilene
279	Si₂H₄	Disilene
280	CH₃BH₂	methylborane	¹A^'	C_s
281	C₂H₅	Ethyl radical	²A^'	C_s
282	C₂H₅^-	Ethyl anion	¹A^'	C_s
283	C₂H₆	Ethane	¹A_1g	D_3d
284	C₂H₆	Ethane	¹A₁^'	D_3h
285	C₂H₆⁺	ethane cation	²B_g	C_2h
286	C₂H₆⁺	ethane cation	²A_g	C_i
287	Si₂H₆	disilane	¹E_u	D_3d
288	GeH₃CH₃	methyl germane	¹A₁	C_3v
289	C₂H₇⁺	Ethane, protonated	¹A	C₂
290	LiN	Lithium Nitride	³Σ	C_∞v
291	LiP	Lithium monophosphide
292	LiP	Lithium monophosphide
293	BeN	Beryllium mononitride	⁴Σ	C_∞v
294	BeN	Beryllium mononitride	²Π	C_∞v
295	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
296	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
297	MgN	Magnesium Nitride
298	MgN	Magnesium Nitride
299	BP	Boron monophosphide	³Π	C_∞v
300	BP	Boron monophosphide	¹Σ	C_∞v
301	AlP	Aluminum monophosphide	³Σ	C_∞v
302	AlP	Aluminum monophosphide	³Π	C_∞v
303	AlP	Aluminum monophosphide	¹Σ	C_∞v
304	GaN	Gallium mononitride	³Π	C_∞v
305	GaN	Gallium mononitride	¹Σ	C_∞v
306	GaP	Gallium monophosphide	³Σ	C_∞v
307	GaP	Gallium monophosphide	¹Σ	C_∞v
308	GaAs	Gallium arsenide	³Π
309	GaAs	Gallium arsenide	¹Σ
310	BN	boron nitride	³Π	C_∞v
311	BN	boron nitride	¹Σ	C_∞v
312	CN	Cyano radical	²Σ	C_∞v
313	CN^-	cyanide anion	¹Σ	C_∞v
314	SiP	Silicon monophosphide	²Π	C_∞v
315	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
316	N₂	Nitrogen diatomic
317	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
318	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
319	PN	Phosphorus mononitride	¹Σ	C_∞v
320	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
321	AsN	Arsenic mononitride	¹Σ	C_∞v
322	AsP	Arsenic monophosphide	¹Σ	C_∞v
323	HCN	Hydrogen cyanide	¹Σ	C_∞v
324	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
325	HNC⁺	hydrogen isocyanide cation
326	HCP⁺	Phosphaethyne cation
327	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
328	LiNH₂	lithium amide
329	HBNH	Boranimine	¹Σ	C_∞v
330	CNH₂	Aminomethylidyne radical	²B₂	C_2v
331	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
332	HCNH	methyleneazane	²A^'	CS cis
333	HCNH	methyleneazane	²A^'	CS trans
334	H₂NN	Isodiazene
335	N₂H₂	(E)-diazene	¹A_g	C_2h
336	N₂H₂	(Z)-Diazene	¹A₁	C_2v
337	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
338	CH₂NH	Methanimine	¹A^'	C_s
339	CH₂NH⁺	Methanimine cation
340	CHNH₂	aminomethylene
341	CHNH₂⁺	Aminocarbene cation
342	CH₂PH	Phosphaethene	¹A^'	C_s
343	BH₂NH₂	Boranamine
344	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
345	N₂H₄	Hydrazine	¹A	C₂
346	N₂H₄⁺	hydrazine cation	²A_G	C_2h
347	CH₃NH₂	methyl amine	¹A^'	C_s
348	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
349	SiH₃NH₂	Silane, amino
350	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
351	BH₃PH₃	borane phosphine
352	BH₃NH₃	borane ammonia	¹A₁	C_3v
353	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
354	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
355	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
356	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
357	N₂H₇⁺	ammonia ammonium dimer
358	LiO	lithium oxide	²Σ	C_∞v
359	LiS	Lithium monosulfide	²Π	C_∞v
360	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
361	NaO	sodium monoxide	²Σ	C_∞v
362	NaS	Sodium sulfide	²Π	C_∞v
363	LiSe	Lithium monoselenide
364	BeO	beryllium oxide	¹Σ	C_∞v
365	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
366	BO	boron monoxide	²Σ	C_∞v
367	ScO	Scandium monoxide	²Σ	C_∞v
368	GaO	Gallium monoxide	²Σ	C_∞v
369	GaS	Gallium monosulfide
370	CO	Carbon monoxide	¹Σ	C_∞v
371	CO	Carbon monoxide	³Π	C_∞v
372	CO^-	carbon monoxide anion	²Π	C_∞v
373	CO⁺	carbon monoxide cation	²Σ	C_∞v
374	SiO	Silicon monoxide	¹Σ	C_∞v
375	SiS	silicon monosulfide	¹Σ	C_∞v
376	TiO	Titanium monoxide	³Δ	C_∞v
377	CSe	Carbon monoselenide	¹Σ	C_∞v
378	GeO	Germanium monoxide	¹Σ	C_∞v
379	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
380	GeS	Germanium monosulfide	¹Σ	C_∞v
381	SiSe	Silicon Monoselenide
382	SiSe⁺	Silicon Monoselenide cation
383	GeSe	Germanium monoselenide
384	NO	Nitric oxide	²Π	C_∞v
385	NO^-	nitric oxide anion	³Σ	C_∞v
386	NO⁺	nitric oxide cation	¹Σ	C_∞v
387	NS	Mononitrogen monosulfide	²Π	C_∞v
388	NS^-	nitrogen sulfide anion	³Σ	C_∞v
389	PO	Phosphorus monoxide	²Π	C_∞v
390	PS	phosphorus sulfide	²Σ	C_∞v
391	VO	Vanadium monoxide	⁴Σ^-
392	NSe	Nitrogen monoselenide	²Π	C_∞v
393	AsS	Arsenic monosulfide	²Π	C_∞v
394	PSe	Phosphorus monoselenide	²Π	C_∞v
395	AsSe	Arsenic monoselenide	²Π	C_∞v
396	O₂	Oxygen diatomic	³Σ_g	D_∞h
397	O₂	Oxygen diatomic	¹Δ_g	D_∞h
398	O₂^-	oxygen diatomic anion	²Π	D_∞h
399	O₂^--	dioxygen dianion
400	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
401	SO	Sulfur monoxide	³Σ	C_∞v
402	SO	Sulfur monoxide	¹Σ	C_∞v
403	SO⁺	sulfur monoxide cation	²Π	C_∞v
404	S₂	Sulfur diatomic	³Σ_g	D_∞h
405	SeO	Selenium monoxide	³Σ	C_∞v
406	Se₂	Selenium diatomic	³Σ_g	D_∞h
407	LiOH	lithium hydroxide	¹Σ	C_∞v
408	BeOH	beryllium monohydroxide	²A^'	C_s
409	BeOH	beryllium monohydroxide	²Σ	C_∞v
410	HBO	Boron hydride oxide	¹Σ	C_∞v
411	HBS	hydrogen boron sulfide	¹Σ	C_∞v
412	COH	Hydroxymethylidyne
413	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
414	HCO	Formyl radical	²A^'	C_s
415	HCO^-	formyl anion	¹A^'	C_s
416	HCO⁺	Formyl cation	¹Σ	C_∞v
417	HNO	Nitrosyl hydride	¹A^'	C_s
418	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
419	NOH	Hydroxyimidogen	³A^"	C_s
420	NOH⁺	O-protonated nitric oxide	²A^'	C_s
421	HNS^-	Sulfur imide anion	²A	C_s
422	HO₂	Hydroperoxy radical	²A^"	C_s
423	HO₂⁺	Hydroperoxy cation	³A^"	C_s
424	HSO⁺	Sulfur Monoxide, S-protonated
425	SOH	Sulfur Hydroxide
426	SOH⁺	Sulfur Monoxide, protonated
427	HS₂	Thiosulfeno radical	²A^"	C_s
428	H₂CO	Formaldehyde	¹A₁	C_2v
429	H₂CO^-	formaldehyde anion	²A^'	C_s
430	H₂CO^-	formaldehyde anion
431	H₂CO⁺	formaldehyde cation	²B₂	C_2v
432	HOCH	hydroxycarbene	¹A^'	CS trans
433	HOCH	hydroxycarbene	¹A^'	CS cis
434	H₂CS	Thioformaldehyde	¹A₁	C_2v
435	H₂CS^-	thioformaldehyde anion
436	H₂CS^-	thioformaldehyde anion
437	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
438	H₂CSe	Selenoformaldehyde
439	H₂NO	nitroxide	²B₁	C_2v
440	H₂NO	nitroxide	²A^'	C_s
441	H₂O₂	Hydrogen peroxide	¹A	C₂
442	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
443	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
444	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
445	H₂OO	water oxide
446	HOSH	hydrogen thioperoxide
447	H₂S₂	Disulfane	¹A	C₂
448	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
449	H₂Se₂	hydrogen diselenide
450	CH₂OH	Hydroxymethyl radical	²A	C₁
451	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
452	CH₃O^-	methoxy anion	¹A₁	C_3v
453	CH₃O⁺	Methoxy cation	³A₁	C_3v
454	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
455	NH₂OH	hydroxylamine	¹A^'	C_s
456	NH₂OH⁺	Hydroxylamine cation
457	NH₃O	Ammonia Oxide	¹A₁	C_3v
458	H₂POH	Phosphinous acid	¹A₁^'	CS trans
459	H₂POH	Phosphinous acid	¹A₁^'	CS cis
460	H₃PO	Phosphine oxide	¹A₁	C_3v
461	NH₂SH	Thiohydroxylamine
462	NH₂SH	Thiohydroxylamine
463	NH₃S	sulfidoazane
464	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
465	CH₃OH	Methyl alcohol	¹A^'	C_s
466	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
467	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
468	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
469	CH₃OH⁺	Methyl alcohol cation	²A	C₁
470	CH₃SH	Methanethiol	¹A^'	C_s
471	CH₃SH⁺	Methanethiol cation	²A^"	C_s
472	SiH₃OH	silanol
473	NH₂OH₂⁺	protonated hydroxylamine
474	NH₃OH⁺	N-protonated hydroxylamine
475	H₂OH₂O	water dimer	¹A^'	C_s
476	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
477	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
478	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
479	LiF	lithium fluoride	¹Σ	C_∞v
480	LiCl	lithium chloride	¹Σ	C_∞v
481	NaF	sodium fluoride	¹Σ	C_∞v
482	NaF⁺	sodium fluoride cation	²Σ	C_∞v
483	NaCl	Sodium Chloride	¹Σ	C_∞v
484	LiBr	Lithium Bromide	¹Σ	C_∞v
485	LiF⁺	lithium fluoride cation	²Π	C_∞v
486	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
487	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
488	TiCl	Titanium Monochloride	⁴Σ	C_∞v
489	ZnF	Zinc monofluoride	²Σ	C_∞v
490	BF	Boron monofluoride	¹Σ	C_∞v
491	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
492	AlCl	Aluminum monochloride	¹Σ	C_∞v
493	ScF	Scandium monofluoride	¹Σ	C_∞v
494	BBr	Boron monobromide	¹Σ	C_∞v
495	GaF	Gallium monofluoride	¹Σ	C_∞v
496	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
497	AlBr	Aluminum monobromide
498	GaCl	Gallium monochloride	¹Σ_G	C_∞v
499	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
500	GaBr	Gallium monobromide
501	CF	Fluoromethylidyne	²Π	C_∞v
502	SiF	silicon monofluoride	²Π	C_∞v
503	SiF^-	silicon monofluoride anion	³Σ	C_∞v
504	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
505	SiCl	Clorosilylidyne	²Π	C_∞v
506	CBr	Carbon monobromide	²Π	C_∞v
507	GeF	Germanium monofluoride	²Π	C_∞v
508	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
509	GeCl	Germanium monochloride	²Π	C_∞v
510	GeCl⁺	Germanium monochloride cation
511	SiBr	Silicon monobromide	²Π	C_∞v
512	SiBr⁺	Silicon monobromide cation
513	NCl	nitrogen monochloride	³Σ	C_∞v
514	AsF	Arsenic monofluoride	³Σ	C_∞v
515	AsF	Arsenic monofluoride	¹Δ	C_∞v
516	NBr	nitrogen monobromide	³Σ^-	C_∞v
517	AsCl	Arsenic monochloride	³Σ	C_∞v
518	PBr	Phosphorus monobromide
519	FO	Oxygen monofluoride	²Π	C_∞v
520	ClO	Monochlorine monoxide	²Π	C_∞v
521	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
522	SF	Monosulfur monofluoride	²Π	C_∞v
523	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
524	SCl	sulfur monochloride	²Π	C_∞v
525	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
526	BrO	Bromine monoxide	²Π	C_∞v
527	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
528	BrO⁺	Bromine monoxide cation
529	SeF	Selenium monofluoride	²Π	C_∞v
530	SBr	Sulfur monobromide radical
531	SBr⁺	Sulfur monobromide cation
532	SeCl	Selenium monochloride	²Π	C_∞v
533	SeBr	Selenium monobromide
534	BrCl	Bromine monochloride	¹Σ	C_∞v
535	F₂	Fluorine diatomic	¹Σ_g	D_∞h
536	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
537	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
538	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
539	ClF⁺	clorine monofluoride cation	²Π	C_∞v
540	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
541	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
542	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
543	BrF	Bromine monofluoride	¹Σ	C_∞v
544	Br₂	Bromine diatomic	¹Σ_g	D_∞h
545	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
546	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
547	HCF	Fluoromethylene	¹A^'	C_s
548	HCF	Fluoromethylene	³A^"	C_s
549	HCCl	Chloromethylene	¹A^'	C_s
550	HCCl	Chloromethylene	³A^"	C_s
551	HSiF	fluorosilylene
552	HSiCl	Chlorosilylene
553	HSiBr	monobromosilylene
554	CHBr	bromomethylene	¹A^'	C_s
555	CHBr	bromomethylene	³A^"	C_s
556	HOF	Hypofluorous acid	¹A^'	C_s
557	HOCl	hypochlorous acid	¹A^'	C_s
558	HOCl⁺	hypochlorous acid cation
559	HOBr	Hypobromous acid	¹A^'	C_s
560	HOBr⁺	Hypobromous acid cation	²A^"	C_s
561	F₂H⁺	Fluorine, protonated	¹A^'	C_s
562	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
563	ClFH⁺	Chlorine fluoride, F-protonated
564	FClH⁺	Chlorine fluoride, Cl-protonated
565	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
566	CH₂Br	bromomethyl radical	²A^'	C_s
567	CH₂Br	bromomethyl radical
568	CH₂F	fluoromethyl radical	²A	C_s
569	CH₂F⁺	fluoromethyl cation
570	CH₂Cl⁺	chloromethyl cation
571	CH₂Cl	chloromethyl radical	²A^'	C_s
572	CH₂Cl	chloromethyl radical	²B₁	C_2v
573	NH₂Cl	chloramine	¹A^'	C_s
574	CH₃F⁺	methyl fluoride cation
575	CD₃F	methylfluoride-d3	¹A₁	C_3v
576	CH₃F	Methyl fluoride	¹A₁	C_3v
577	CD₃Cl	methyl chloride d3	¹A₁	C_3v
578	CH₃Cl	Methyl chloride	¹A₁	C_3v
579	CH₃Cl⁺	Methyl chloride cation
580	SiH₃F	monofluorosilane	¹A₁	C_3v
581	SiH₃Cl	chlorosilane	¹A₁	C₁
582	CH₃Br	methyl bromide	¹A₁	C_3v
583	GeH₃F	monofluorogermane
584	GeH₃Cl	monochlorogermane
585	SiH₃Br	bromosilane	¹A₁	C_3v
586	NH₃Cl⁺	protonated monochloroammonia
587	CH₃ClH⁺	methyl chloride, protonated
588	NH₄Cl	Ammonium chloride
589	LiNe⁺	Lithium Neon cation
590	Ne₂	Neon diatomic	¹Σ_g	D_∞h
591	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
592	Ar₂	Argon diatomic	¹S_g	D_∞h
593	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
594	Li₃	Lithium trimer	²B₂	C_2v
595	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
596	C₃	carbon trimer	¹Σ_g	D_∞h
597	C₃	carbon trimer	¹A₁	C_2v
598	SiC₂	Silicon dicarbide
599	C₃H₃	cyclopropenyl radical	²A^'	C_s
600	C₃H₄	cyclopropene	¹A₁	C_2v
601	CH₂CCH₂	allene	¹A₁	D_2d
602	CH₃CCH	propyne	¹A^'	C_3v
603	C₃H₅	Allyl radical	²A₂	C_2v
604	C₃H₅	Allyl radical	²A^"	C_s
605	C₃H₅⁺	Allyl cation	¹A₁	C_2v
606	CH₃CHCH	1-propenyl radical	²A^'	C_s
607	C₃H₆	Cyclopropane	¹A₁^'	D_3h
608	CH₂CHCH₃	Propene	¹A^'	C_s
609	C₃H₇	n-Propyl radical	²A^"	C₁
610	C₃H₇⁺	cyclopropane, protonated
611	CH₃CHCH₃	Isopropyl radical	²A	C₂
612	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
613	C₃H₈	Propane	¹A₁	C_2v
614	Si₃H₈	trisilane
615	LiCN	lithium cyanide	¹Σ	C*V LiCN
616	LiCN	lithium cyanide	¹A^'	C_s
617	LiCN	lithium cyanide	¹Σ	C*V LiNC
618	NaCN	Sodium Cyanide	¹Σ	C_∞v
619	NaCN	Sodium Cyanide	¹A	C_s
620	NaCN	Sodium Cyanide	¹Σ	C_∞v
621	ZnCN	Zinc monocyanide	²Σ	C_∞v
622	ZnNC	Zinc isocyanide	²Σ	C_∞v
623	AlCN	Aluminum monocyanide
624	AlNC	Aluminum isocyanide
625	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
626	CNN	Diazocarbene
627	NCN	Cyanoimidogen	³Σ_g	D_∞h
628	NCN	Cyanoimidogen	¹Σ_g	D_∞h
629	N₃	azide radical	²Π_g	D_∞h
630	N₃⁺	azide cation	³Σ_g	D_∞h
631	N₃⁺	azide cation	³Σ	C_∞v
632	HCCN	cyanomethylene	³A^"	C_s
633	HCCN	cyanomethylene	³Σ	C_∞v
634	HCCN	cyanomethylene
635	HN₃	hydrogen azide	¹A^'	C_s
636	HN₃⁺	Hydrazoic acid cation
637	HNCNH	diiminomethane	¹A	C₂
638	NH₂CN	cyanamide	¹A₁	C_2v
639	HNNNH⁺	1,2-Triazadienium
640	NH₂NN⁺	hydrazoic acid, protonated
641	CH₃CN	Acetonitrile	¹A₁	C_3v
642	CH₃CN^-	acetonitrile anion	²E	C_3v
643	CH₃CN^-	acetonitrile anion	²A^'	C_s
644	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
645	CHNCH₂	2H-Azirine
646	CHNHCH	1H-Azirine
647	H₂CCNH	Ethenimine
648	H₂CNCH	methyleneaminomethylene
649	HCCNH₂	Ethynamine
650	HCNCH₂⁺	2H-Azirine cation
651	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
652	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
653	NH₂CNH⁺	cyanamide, cn protonated
654	NH₃CN⁺	cyanamide, amine protonated
655	CH₂CHNH	vinylazine	²A^"	CS cis
656	CH₂CHNH	vinylazine	²A^"	CS trans
657	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
658	CH₃CHNH	ethanimine	¹A^'	CS NH down
659	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
660	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
661	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
662	CH₃CH₂NH₂	Ethylamine
663	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
664	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
665	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
666	Li₂O	dilithium oxide	¹Σ_g	D_∞h
667	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
668	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
669	Li₂S	dilithium sulfide	¹A₁	C_2v
670	Na₂O	disodium monoxide	¹Σ_g	Linear
671	Na₂O	disodium monoxide	¹A₁	C_2v
672	Na₂S	Sodium sulfide
673	Na₂S	Sodium sulfide
674	LiO₂	Lithium dioxide
675	NaO₂	Sodium superoxide
676	CCO	Dicarbon monoxide	³Σ	C_∞v
677	CCO	Dicarbon monoxide	¹Π	C_∞v
678	NCO	isocyanato radical	²Π	C_∞v
679	N₂O	Nitrous oxide	¹Σ	C_∞v
680	N₂O^-	Nitrous oxide anion	²A^'	C_s
681	NNS	Nitrogen sulfide	¹Σ	C_∞v
682	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
683	CO₂	Carbon dioxide	¹Σ_g	D_∞h
684	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
685	OCS	Carbonyl sulfide	¹Σ	C_∞v
686	CS₂	Carbon disulfide	¹Σ_g	D_∞h
687	CS₂^-	Carbon disulfide anion	²A₁	C_2v
688	TiO₂	Titanium dioxide	¹A₁	C_2v
689	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
690	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
691	OCSe	Carbonyl selenide	¹Σ	C_∞v
692	SCSe	Carbon sulfide selenide
693	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
694	CSe₂	Carbon diselenide	¹A₁	D_∞h
695	NO₂	Nitrogen dioxide	²A₁	C_2v
696	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
697	NSO	sulfinyl amidogen
698	SNO	Nitrogen oxide sulfide
699	AsO₂	Aresenic dioxide	²A₁	C_2v
700	O₃	Ozone	¹A₁	C_s
701	SO₂	Sulfur dioxide	¹A₁	C_2v
702	SSO	Disulfur monoxide	¹A^'	C_s
703	S₃	Sulfur trimer	¹A₁	C_2v
704	S₃	Sulfur trimer
705	S₃^-	Sulfur trimer anion	²B₁	C_2v
706	S₃⁺	Sulfur trimer cation	²B₂	C_2v
707	SeO₂	Selenium dioxide	¹A₁	C_2v
708	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
709	HCCO	ketenyl radical	²Π	C_∞v
710	HCCO	ketenyl radical	²A^"	C_s
711	HCNO	fulminic acid	¹Σ	C_∞v
712	HCNO	fulminic acid	¹A^'	C_s
713	HNCS	Isothiocyanic acid
714	HSCN	thiocyanic acid	¹A^'	C_s
715	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
716	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
717	HCOO	formate neutral radical	²A^'	C_s
718	HOCO	Hydrocarboxyl radical	¹A^'	cis
719	HOCO	Hydrocarboxyl radical	¹A^'	trans
720	O₃H⁺	protonated ozone	¹A^'	C_s
721	O₃H⁺	protonated ozone
722	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
723	C₂H₂O	Oxirene	¹A₁	C_2v
724	CH₂CO	Ketene	¹A₁	C_2v
725	CH₂CS	Thioketene
726	Be(OH)₂	Beryllium hydroxide
727	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
728	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
729	NH₂NO	Nitrosamide	¹A	C₁
730	H₂COO	Dioxymethyl radical	²A^'	C_s
731	H₂COO⁺	dioxymethyl cation	²A^'	C_s
732	HCOOH	Formic acid	¹A^'	C_s
733	HCOOH	Formic acid
734	H₂O₃	Hydrogen trioxide	¹A	C₂
735	HSSSH	trisulfane	¹A	C₂
736	HSSSH	trisulfane	¹A^'	C_s
737	NaOCH₃	Sodium methoxide	¹A₁	C_3v
738	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
739	BH₃CO	Borane carbonyl	¹A₁	C_3v
740	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
741	CH₂COH⁺	ketene, protonated
742	CH₂NOH	formaldoxime	¹A^'	C_s
743	CH₃NO	nitrosomethane	¹A^'	C_s
744	CHONH₂	formamide	¹A^'	Planar
745	CHONH₂	formamide	¹A	Non-Planar
746	CNOH₃	1,2-oxaziridine	¹A	C₁
747	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
748	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
749	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
750	CHSNH₂	thioformamide
751	NHCHSH	Methanimidothioic acid
752	C₂H₄O	Ethylene oxide	¹A₁	C_2v
753	C₂H₄O⁺	ethylene oxide cation
754	CH₃CHO	Acetaldehyde	¹A^'	C_s
755	CH₃CHO⁺	acetaldehyde cation
756	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
757	C₂H₄S	Thiirane	¹A₁	C_2v
758	CH₂CHSH	Ethenethiol
759	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
760	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
761	NH₂CHOH⁺	Formamide, O-protonated
762	CH₂(OH)₂	methanediol	¹A	C₂
763	CH₃SSH	Hydrogen methyl disulfide
764	HSCH₂SH	Methanedithiol
765	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
766	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
767	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
768	CH₃CH₂O	Ethoxy radical	²A^'	C_s
769	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
770	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
771	CH₃OCH₂	methoxymethyl radical	²A	C₁
772	NH₂CH₂OH	aminomethanol
773	CH₃CH₂OH	Ethanol	¹A^'	C_s
774	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
775	CH₃CH₂SH	ethanethiol	¹A^'	C_s
776	CH₃CH₂SH	ethanethiol	¹A	C₁
777	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
778	CH₃SCH₃⁺	dimethyl sulfide cation
779	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
780	CuF₂	Copper difluoride	²Π_g	D_∞h
781	CNF	iso cyanogen fluoride	¹Σ	C_∞v
782	BrCN	Cyanogen bromide	¹Σ	C_∞v
783	FBO	Boron monofluoride monoxide
784	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
785	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
786	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
787	BeBr₂	Beryllium bromide
788	FCO	Carbonyl fluoride	²A^'	C_s
789	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
790	ClCO	carbonyl monochloride	²A^'	C_s
791	BF₂	Boron difluoride radical	²A₁	C_2v
792	FNO	Nitrosyl fluoride	¹A^'	C_s
793	ClNO	Nitrosyl chloride	¹A^'	C_s
794	FNS	Thionitrosyl fluoride	¹A^'	C_s
795	FSN	Thiazyl fluoride	¹A^'	C_s
796	OPCl	Phosphorus oxychloride
797	CF₂	Difluoromethylene	¹A₁	D_∞h
798	CFCl	chlorofluoromethylene	¹A^'	C_s
799	SiF₂	Silicon difluoride	¹A₁	C_2v
800	SiF₂	Silicon difluoride	³B₁	C_2v
801	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
802	GeF₂	Germanium difluoride	¹A₁	C_2v
803	GeCl₂	Germanium dichloride	¹A₁	C_2v
804	CBr₂	dibromomethylene	¹A₁	C_2v
805	CBr₂	dibromomethylene	³B₁	C_2v
806	FOO⁺	Fluorine dioxide cation
807	OClO	Chlorine dioxide	²B₁	D_∞h
808	OClO^-	Chlorine dioxide anion	¹A^'	C_s
809	ClSO	Sulfur chloride oxide	²A^"	C_s
810	BrOO	Bromine dioxide
811	OBrO	Bromine dioxide radical	²B₁	C_2v
812	PF₂	Phosphorus difluoride
813	PF₂⁺	Phosphorus difluoride cation
814	FClO	chlorosyl fluoride	¹A^'	C_s
815	ClOF	Chlorine hypofluorite	¹A^'	C_s
816	SF₂	sulfur difluoride	¹A₁	C_2v
817	SF₂^-	sulfur difluoride anion	²A^'	C_s
818	SF₂^-	sulfur difluoride anion	²Π	D_∞h
819	SCl₂	Sulfur dichloride	¹A₁	C_2v
820	SeF₂	Selenium difluoride
821	SeCl₂	Selenium Dichloride
822	SBr₂	Sulfur dibromide
823	SeBr₂	Selenium dibromide
824	F₃^-	trifluoride anion	¹Σ_g	D_∞h
825	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
826	Br₃^-	tribromide anion
827	SFCl	Sulfur chloride fluoride
828	HCCF	Fluoroacetylene	¹Σ	C_∞v
829	HCCCl	Chloroacetylene	¹Σ	C_∞v
830	HCCBr	bromoacetylene	¹Σ	C_∞v
831	HFCO⁺	formyl fluoride cation	²A^'	C_s
832	CHCl₂	dichloromethyl radical	²B₁	C_2v
833	CHCl₂	dichloromethyl radical	²A^'	C_s
834	CHF₂	difluoromethyl radical	²A	C_s
835	CHF₂⁺	difluoromethyl cation
836	CHFCl	Chlorofluoromethyl radical
837	CHFCl⁺	Chlorofluoromethyl cation
838	CHCl₂⁺	dichloromethyl cation
839	CHBr₂	dibromomethyl radical
840	NHF₂	difluoramine
841	NHCl₂	dichloroamine
842	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
843	SiH₂F₂	difluorosilane
844	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
845	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
846	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
847	CH₂Br₂	dibromomethane	¹A₁	C_2v
848	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
849	CH₃MgBr	Methyl Magnesium Bromide
850	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
851	CH₂FOH	fluoromethanol
852	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
853	CHClCH₃	1-chloroethyl radical	²A	C₁
854	C₂H₅Br	Ethyl bromide	¹A^'	C_s
855	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
856	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
857	C₄	Carbon tetramer	³Σ_g	D_∞h
858	C₄	Carbon tetramer
859	C₄H₂	Diacetylene	¹Σ_g	D_∞h
860	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
861	C₄H₄	cyclobutadiene	¹A_g	D_2h
862	C₄H₄	Tetrahedrane
863	C₄H₆	1-Methylcyclopropene	¹A	C₁
864	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
865	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
866	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
867	C₄H₈	methylcyclopropane	¹A^'	C_s
868	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
869	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
870	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
871	Li₃N	trilithium nitride	¹A^'	D_3h
872	Li₃N	trilithium nitride	¹A₁	C_3v
873	C₂N₂	Cyanogen	¹Σ_g	D_∞h
874	As₄	Arsenic tetramer	¹A₁	T_d
875	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
876	H₂CNCN	cyanamide, methylene
877	HNCCNH	Ethenediimine
878	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
879	CH₃N₃	methyl azide	¹A^'	C_s
880	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
881	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
882	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
883	C₂H₅CN	ethyl cyanide	¹A^'	C_s
884	CH₅N₃	Guanidine	¹A	C₁
885	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
886	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
887	H₂NCHCHNH₂	diaminoethylene
888	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
889	CH₆N₃⁺	guanidinium	¹A₁	D₃
890	CH₇N₃	triaminomethane
891	C₄H₈	cyclobutane	¹A₁	D_2d
892	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
893	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
894	N(SiH₃)₃	trisilylamine
895	(CH₃)₃NH⁺	protonated trimethyl amine
896	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
897	C₃O	Tricarbon monoxide	¹Σ	C_∞v
898	ONNO	NO dimer	¹A_g	trans C2H
899	ONNO	NO dimer	¹A₁	cis C2V
900	S₂N₂	Disulfur dinitride	¹A_G	D_2h
901	CS₃^--	Carbonotrithioate
902	NO₃^-	nitrate anion	¹A₁^'	D_3h
903	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
904	SO₃	Sulfur trioxide	¹A₁^'	D_3h
905	SO₃^--	Sulfate dianion
906	SeO₃	selenium trioxide	¹A₁^'	D_3h
907	S₄	Sulfur tetramer
908	S₄	Sulfur tetramer
909	S₄	Sulfur tetramer
910	HNO₃	Nitric acid	¹A^'	C_s
911	HSO₃	Hydroxysulfonyl radical	²A	C₁
912	NH₂NO₂	nitramide	¹A^'	C_s
913	C₃H₂O	Propadienal
914	C₃H₂O	Propadienal
915	C₂H₂O₂	Ethanedial	¹A_g	C_2h
916	H₂CO₃	Carbonic acid	¹A₁	C_2v
917	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
918	H₂SO₃	Sulfurous acid	¹A^'	C_s
919	C₂H₃NO	Nitrosoethylene
920	CH₃NCO	methylisocyante
921	HOCH₂CN	cyanomethanol
922	CH₃NO₂	Methane, nitro-	¹A^'	C_s
923	NH₂COOH	Carbamic acid	¹A^'	C_s
924	NH₂COOH	Carbamic acid	¹A	C₁
925	H₃AlO₃	Aluminum hydroxide
926	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
927	CH₂CHCHO	Acrolein	¹A^'	C_s
928	CH₂CHCHO	Acrolein
929	NH₂CONH₂	Urea	¹A	C₂
930	NH₂CONH₂	Urea	¹A^'	C_s
931	NH₂CONH₂	Urea	¹A₁	C_2v
932	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
933	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
934	CH₃COCH₂	Acetonyl radical	²A^"	C_s
935	CH₂C(OH)NH₂	1-amino vinyl alchohol
936	CH₃C(OH)=NH	Ethaninidic acid
937	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
938	HCONHCH₃	N-methylformamide	¹A^'	CS cis
939	HCONHCH₃	N-methylformamide	¹A^'	CS trans
940	CH₃CSNH₂	Ethanethioamide
941	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
942	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
943	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
944	C₃H₅OH	Cyclopropanol	¹A	C₁
945	C₃H₆O	2-Propen-1-ol	¹A	C₁
946	C₃H₆O	Acetone enol	¹A^'	C_s
947	C₃H₆O	Oxetane	¹A₁	C_2v
948	C₃H₆O	Oxetane	¹A^'	C_s
949	CH₃CH₂CHO	Propanal	¹A^'	C_s
950	CH₃COCH₃	Acetone	¹A₁	C_2v
951	CH₃COCH₃^-	acetone anion	²A^'	C_s
952	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
953	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
954	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
955	C₃H₇OH	1-Propanol
956	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
957	Li₂F₂	Lithium fluoride dimer
958	FNO₂	Nitryl fluoride	¹A₁	C_2v
959	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
960	ClONO	chlorine nitrite	¹A^'	CS cis
961	CF₂O	Carbonic difluoride	¹A₁	C_2v
962	CF₂O⁺	Carbonic difluoride cation
963	Cl₂CS	Thiophosgene	¹A₁	C_2v
964	BF₃	Borane, trifluoro-	¹A^'	D_3h
965	BF₃⁺	boron trifluoride cation	²B₂	C_2v
966	BF₃⁺	boron trifluoride cation
967	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
968	BClF₂	Chlorodifluoroborane
969	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
970	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
971	BCl₃⁺	Boron Trichloride cation
972	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
973	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
974	BBr₃	Boron tribromide	¹A₁^'	D_3h
975	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
976	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
977	CF₂Cl	difluorochloromethyl radical
978	SiF₃	Silicon trifluoride radical	²A₁	C_3v
979	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
980	CFCl₂	dichlorofluoromethyl radical
981	CBr₃	tribromomethyl radical
982	FOOF	Perfluoroperoxide	¹A	C₂
983	ClO₂F	Chloryl fluoride	¹A^'	C_s
984	F₂SO	Thionyl Fluoride	¹A^'	C_s
985	ClOOCl	Dichlorine dioxide	¹A	C₂
986	SSCl₂	Thiothionyl chloride
987	NF₃	Nitrogen trifluoride	¹A₁	C_3v
988	NCl₃	nitrogen trichloride	¹A₁	C_3v
989	AsCl₃	Arsenous trichloride	¹A₁	C_3v
990	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
991	PBr₃	Phosphorus tribromide	¹A₁	C_3v
992	SF₃	Sulfur trifluoride	²A^'	C_s
993	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
994	ClF₃	Chlorine trifluoride	¹A₁	C_2v
995	HClO₃	Chloric Acid	¹A^'	C_s
996	HClO₃	Chloric Acid	¹A	C₁
997	CHF₃	Methane, trifluoro-	¹A₁	C_3v
998	SiHF₃	trifluorosilane
999	CDCl₃	trichloromethane-d	¹A₁	C_3v
1000	CHCl₃	Chloroform	¹A₁	C_3v
1001	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1002	CHFClBr	fluorochlorobromomethane	¹A	C₁
1003	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1004	CHBr₂F	dibromofluoromethane
1005	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1006	AsF₃H⁺	Arsenic trifluoride, protonated
1007	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1008	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1009	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1010	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1011	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1012	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1013	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1014	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1015	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1016	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1017	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1018	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1019	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1020	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1021	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1022	CH₂CHCH₂F	Allyl Fluoride
1023	CH₂CHCH₂F	Allyl Fluoride
1024	CH₃CHCHF	trans-1-Fluoro-1-propene
1025	CH₂FCH₂OH	2-fluoroethanol
1026	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1027	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1028	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1029	CH₂FCH₂CH₃	1-Fluoropropane
1030	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1031	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1032	B₅H₉	pentaborane9
1033	C₅H₄	pentatetraene
1034	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1035	C₅H₆	Propellane	¹A₁	D_3h
1036	C₅H₈	1-pentyne	¹A^'	C_s
1037	C₅H₈	Bicyclo[1.1.1]pentane
1038	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1039	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1040	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1041	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1042	C₄H₄N	pyrrolide radical	²A₂	C_2v
1043	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1044	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1045	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1046	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1047	C₄H₅N	Pyrrole	¹A₁	C_2v
1048	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1049	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1050	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1051	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1052	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1053	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1054	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1055	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1056	B₂O₃	diboron trioxide
1057	B₂O₃	diboron trioxide
1058	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1059	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1060	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1061	HOONO₂	peroxy nitric acid	¹A	C₁
1062	HSO₄^-	bisulfate anion	¹A^'	C_s
1063	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1064	CHOCOOH	oxo acetic acid	¹A^'	C_s
1065	CHOOCHO	diformyl ether
1066	H₂SeO₄	Selenic acid	¹A	C₂
1067	C₃H₃NO	Isoxazole	¹A^'	C_s
1068	C₃H₃NO	Oxazole	¹A^'	C_s
1069	C₃H₃NS	Thiazole
1070	H₃PO₄	Phosphoric Acid	¹A	C₃
1071	C₄H₄O	Furan	¹A₁	C₂
1072	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1073	C₄H₄Se	selenophene
1074	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1075	HOCHCCHOH	allenediol	¹A	C₂
1076	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1077	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1078	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1079	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1080	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1081	CH₂CHSCHCH₂	Divinyl sulfide
1082	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1083	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1084	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1085	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1086	C₄H₁₀O	1-Butanol	¹A^'	C_s
1087	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1088	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1089	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1090	C₄H₉SH	1-Butanethiol
1091	BrONO₂	Bromine nitrate	¹A^'	C_s
1092	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1093	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1094	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1095	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1096	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1097	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1098	CCl₄	Carbon tetrachloride	¹A₁	T_d
1099	CBrCl₂F	bromodichlorofluoromethane
1100	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1101	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1102	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1103	CBr₂ClF	dibromochlorofluoromethane
1104	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1105	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1106	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1107	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1108	GeBr₄	Germanium tetrabromide
1109	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1110	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1111	SeF₄	Selenium tetrafluoride
1112	SCl₄	Sulfur tetrachloride
1113	HClO₄	perchloric acid	¹A	C_s
1114	CF₃OH	trifluoromethanol	¹A^'	C_s
1115	CH₂ClCCCl	1,3-dichloropropyne
1116	CHCl₂CCH	3,3-dichloropropyne
1117	CHCl₂CHO	dichloroacetaldehyde
1118	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1119	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1120	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1121	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1122	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1123	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1124	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1125	CH₂FCH₂CH₂F	1,3-difluoropropane
1126	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1127	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1128	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1129	C₂H₂N₂O	Furazan
1130	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1131	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1132	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1133	C₆H₅^-	phenyl anion	¹A₁	C_2v
1134	C₆H₆	Prismane
1135	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1136	C₆H₆	Benzene	¹A_1g	D_6h
1137	C₆H₆	Benzvalene	¹A₁	C_2v
1138	C₆H₆	Dewar Benzene
1139	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1140	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1141	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1142	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1143	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1144	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1145	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1146	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1147	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1148	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1149	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1150	C₆H₁₂	hex-1-ene	¹A^'	C_s
1151	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1152	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1153	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1154	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1155	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1156	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1157	C₃H₂O₃	vinylene carbonate
1158	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1159	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1160	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1161	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1162	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1163	C₅H₆O	2H-Pyran
1164	C₅H₆O	2-methylfuran	¹A^'	C_s
1165	C₅H₆O	3-Methylfuran	¹A^'	C_s
1166	C₅H₆O	Pentadienal
1167	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1168	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1169	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1170	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1171	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1172	C₃H₇ONO	Propyl nitrite	¹A	C₁
1173	C₅H₈O	Cyclopentanone	¹A	C₂
1174	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1175	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1176	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1177	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1178	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1179	C₄F₂	difluorobutadiyne
1180	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1181	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1182	C₂ClF₃	Ethene, chlorotrifluoro-
1183	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1184	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1185	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1186	C₂Br₄	tetrabromoethene
1187	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1188	SiF₅^-	silicon pentafluoride anion
1189	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1190	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1191	SF₅	Sulfur pentafluoride	²A₁	C_4v
1192	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1193	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1194	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1195	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1196	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1197	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1198	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1199	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1200	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1201	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1202	C₄H₈O₂	Butanoic acid	¹A	C₁
1203	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1204	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1205	C₇H₁₄	cycloheptane	¹A	C₂
1206	CH(CN)₃	tricyanomethane
1207	HN=C=C(CN)₂	Dicyanoketenimine
1208	C₅H₄O₂	furfural	¹A^'	OCCO cis
1209	C₅H₄O₂	furfural	¹A^'	OCCO trans
1210	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1211	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1212	C₅H₈O₂	Acetylacetone	¹A	C₂
1213	C₇H₁₀	Norbornene
1214	C₆H₁₂O	Oxepane
1215	F₂CCCF₂	tetrafluoroallene
1216	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1217	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1218	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1219	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1220	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1221	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1222	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1223	C₈H₆	Calicene	¹A₁	C_2v
1224	C₈H₈	cubane	¹A_1G	O_h
1225	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1226	S₄N₄	Tetrasulfur tetranitride
1227	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1228	C₅H₉NO₂	Proline	¹A	C₁
1229	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1230	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1231	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1232	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1233	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1234	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1235	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1236	C₆H₄Cl₂	1,4-dichlorobenzene
1237	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1238	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1239	C(CN)₄	tetracyanomethane	¹A₁	T_d
1240	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1241	C₃F₆	hexafluoropropene
1242	C₈H₁₈O	1-Octanol
1243	C₁₀H₈	Azulene	¹A₁	C_2v
1244	C₁₀H₈	naphthalene	¹A_g	D_2h
1245	C₁₀H₁₀	bullvalene
1246	C₁₀H₂₂	Decane	¹A_G	C_2h
1247	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1248	C₄F₆	perfluorobutadiene	¹A	C₂
1249	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1250	C₁₂H₈	biphenylene	¹A_g	D_2h
1251	S₂F₁₀	disulphur decafluoride
1252	C₁₃H₁₀	Fluorene
1253	C₁₄H₁₄	Bibenzyl	¹A	C₂
1254	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1255	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1256	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1257	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	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	CaH₂	Calcium Hydride	cah2
38	ZnH₂	Zinc hydride	znh2
39	B^-	Boron atom anion	b-
40	BH^-	boron monohydride anion	bh-
41	BH⁺	boron monohydride cation	bh+
42	AlH	aluminum monohydride	alh
43	AlH^-	aluminum monohydride anion	alh-
44	AlH⁺	aluminum monohydride cation	alh+
45	BH₂	boron dihydride	bh2
46	AlH₂	aluminum dihydride	alh2
47	AlH₂^-	aluminum dihydride anion	alh2-
48	AlH₂⁺	aluminum dihydride cation	alh2+
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	SiH₃^-	Silyl anion	sih3-
63	CH₄⁺	Methane cation	ch4+
64	SiH₄⁺	Silane cation	sih4+
65	SnH₄	Stannane	snh4
66	N^-	Nitrogen atom anion	n-
67	P^-	Phosphorus atom anion	p-
68	P⁺	Phosphorus atom cation	p+
69	Sb	Antimony atom	sb
70	NH	Imidogen	nh
71	NH^-	Imidogen anion	nh-
72	NH⁺	imidogen cation	nh+
73	PH^-	phosphorus monohydride anion	ph-
74	PH⁺	phosphorus monohydride cation	ph+
75	SbH	Antimony monohydride	sbh
76	ND₂	Amidogen-d2	nd2
77	NH₂^-	amino anion	nh2-
78	PH₂	Phosphino radical	ph2
79	PH₂^-	Phosphino anion	ph2-
80	PH₂⁺	Phosphino cation	ph2+
81	AsH₂	Arsenic dihydride	ash2
82	ND₃	Ammonia-d3	nd3
83	SbH₃	Stibine	sbh3
84	O^-	Oxygen atom anion	o-
85	Cr	Chromium atom	cr
86	Te	Tellurium atom	te
87	Te⁺	Tellurium atom cation	te+
88	DO	Hydroxyl-d	od
89	DS	Mercapto-d	ds
90	TeH	Telluryl radical	teh
91	D₂O	Deuterium oxide	d2o
92	D₂S	Hydrogen sulfide-d2	d2s
93	H₂Te	Hydrogen Telluride	h2te
94	Mn	Manganese atom	mn
95	I	Iodine atom	iodine
96	I^-	Iodine atom anion	iodine-
97	I⁺	Iodine atom cation	iodine+
98	DF	Hydrofluoric acid-d	df
99	DCl	Hydrochloric acid-d	dcl
100	HI	Hydrogen iodide	hi
101	HI⁺	Hydrogen iodide cation	hi+
102	H₂F⁺	dihydrogen fluoride cation	h2f+
103	H₂I⁺	Iodonium	h2i+
104	Ne^-	Neon atom anion	ne-
105	Ar^-	Argon atom anion	ar-
106	Ar⁺	Argon atom cation	ar+
107	Fe	Iron atom	fe
108	Xe	Xenon atom	xe
109	NeH⁺	neon hydrogen cation	neh+
110	XeH⁺	Xenon, protonated	xeh+
111	Co	Cobalt atom	cobalt
112	Ni	Nickel atom	ni
113	Li₂^-	lithium diatomic anion	li2-
114	Li₂⁺	lithium diatomic cation	li2+
115	NaLi^-	lithium sodium anion	lina-
116	NaLi⁺	lithium sodium cation	lina+
117	LiK	Lithium Potassium	lik
118	NaK	Sodium Potassium	nak
119	NaK⁺	Sodium Potassium diatomic cation	nak+
120	K₂	Potassium diatomic	k2
121	Cu₂	Copper diatomic	cu2
122	Be₂^-	Beryllium diatomic anion	be2-
123	Be₂⁺	Beryllium diatomic cation	be2+
124	Mg₂^-	magnesium diatomic anion	mg2-
125	Mg₂⁺	magnesium diatomic cation	mg2+
126	Ca₂	Calcium diatomic	ca2
127	B₂^-	Boron diatomic anion	b2-
128	Al₂	Aluminum diatomic	al2
129	Al₂^-	aluminum diatomic anion	al2-
130	Al₂⁺	aluminum diatomic cation	al2+
131	CaC	Calcium monocarbide	cac
132	BC^-	boron monocarbide anion	bc-
133	BC⁺	boron monocarbide cation	bc+
134	C₂^-	carbon diatomic anion	c2-
135	SiC^-	silicon monocarbide anion	sic-
136	SiC⁺	silicon monocarbide cation	sic+
137	Si₂	Silicon diatomic	si2
138	Si₂^-	silcon diatomic anion	si2-
139	Si₂⁺	silcon diatomic cation	si2+
140	C₂H⁺	Ethynyl cation	c2h+
141	ZnCH₂	Zinc methylene	znch2
142	CCH₂	vinylidene	vinylidene
143	CuCH₃	monomethyl copper	cuch3
144	ZnCH₃	Zinc monomethyl	znch3
145	CH₃CH	methylmethylene	ch3ch
146	CH₂SiH₂	silaethylene	ch2sih2
147	C₂H₅⁺	Ethyl cation	c2h5+
148	CH₃SiH₃	methyl silane	ch3sih3
149	LiN⁺	Lithium Nitride cation	lin+
150	BeN^-	Beryllium mononitride anion	ben-
151	BN^-	boron nitride anion	bn-
152	AlN^-	aluminum mononitride anion	aln-
153	AlN⁺	aluminum mononitride cation	aln+
154	BN⁺	boron nitride cation	bn+
155	AlN	Aluminum nitride	aln
156	CN⁺	Cyano cation	cn+
157	CP	Carbon monophosphide	cp
158	CP^-	carbon monophosphide anion	cp-
159	CP⁺	carbon monophosphide cation	cp+
160	SiN	Silicon nitride	sin
161	SiN^-	silicon mononitride anion	sin-
162	SiN⁺	silicon mononitride cation	sin+
163	SiP^-	Silicon monophosphide anion	sip-
164	SiP⁺	Silicon monophosphide cation	sip+
165	TiN	Titanium mononitride	tin
166	PN^-	phosphorus nitride anion	pn-
167	PN⁺	phosphorus nitride cation	pn+
168	P₂^-	phosphorus diatomic anion	p2-
169	P₂⁺	phosphorus diatomic cation	p2+
170	SbN	Antimony nitride	sbn
171	As₂	Arsenic diatomic	as2
172	HNB	hydrogen nitrogen boron	hnb
173	HNC	hydrogen isocyanide	hnc
174	HCN^-	Hydrogen cyanide anion	hcn-
175	HCP	Phosphaethyne	hcp
176	NNH	Dinitrogen monohydride	nnh
177	HPO	Hydrogen phosphorus oxide	hpo
178	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
179	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
180	H₂CN⁺	hydrocyanonium cation	h2cn+
181	HCNH⁺	N-protonated HCN	hcnh+
182	P₂H₄	Diphosphine	p2h4
183	CH₃PH₂	Methyl phosphine	ch3ph2
184	CH₃NH₃⁺	protonated methylamine	ch3nh3+
185	LiO^-	lithium oxide anion	lio-
186	LiO⁺	lithium oxide cation	lio+
187	NaO^-	sodium oxide anion	nao-
188	NaO⁺	sodium oxide cation	nao+
189	KO	Potassium monoxide	ko
190	KO⁺	Potassium monoxide cation	ko+
191	CuO	Copper Monoxide	cuo
192	BeO^-	Beryllium monoxide anion	beo-
193	BeS	beryllium sulfide	bes
194	MgO	magnesium oxide	mgo
195	MgO^-	magnesium oxide anion	mgo-
196	MgO⁺	magnesium oxide cation	mgo+
197	CaO	Calcium monoxide	cao
198	MgS	magnesium sulfide	mgs
199	MgS^-	magnesium sulfide anion	mgs-
200	MgS⁺	magnesium sulfide cation	mgs+
201	CaS	Calcium sulfide	cas
202	ZnO	zinc monoxide	zno
203	ZnS	Zinc sulfide	zns
204	BeS^-	Beryllium monosulfide anion	bes-
205	BeS⁺	Beryllium monosulfide cation	bes+
206	BO^-	boron monoxide anion	bo-
207	AlO	Aluminum monoxide	alo
208	AlO^-	Aluminum monoxide anion	alo-
209	AlO⁺	aluminum monoxide cation	alo+
210	BS	boron sulfide	bs
211	BS^-	boron monosulfide anion	bs-
212	BS⁺	boron monosulfide cation	bs+
213	AlS	Aluminum sulfide	als
214	AlS^-	aluminum monosulfide anion	als-
215	AlS⁺	aluminum monosulfide cation	als+
216	BO⁺	boron monoxide cation	bo+
217	CS	carbon monosulfide	cs
218	CS^-	carbon monosulfide anion	cs-
219	CS⁺	carbon monosulfide cation	cs+
220	SiO^-	silicon monoxide anion	sio-
221	SiO⁺	silicon monoxide cation	sio+
222	SiS^-	silicon monosulfide anion	sis-
223	SiS⁺	silicon monosulfide cation	sis+
224	CSe^-	Carbon monoselenide anion	cse-
225	CSe⁺	Carbon monoselenide cation	cse+
226	NS⁺	nitrogen sulfide cation	ns+
227	PO^-	phosphorus monoxide anion	po-
228	PO⁺	phosphorus monoxide cation	po+
229	PS^-	phosphorus monosulfide anion	ps-
230	PS⁺	phosphorus monosulfide cation	ps+
231	AsO	Arsenic monoxide	aso
232	SO^-	sulfur monoxide anion	so-
233	S₂^-	sulfur diatomic anion	s2-
234	S₂⁺	sulfur diatomic cation	s2+
235	SeO^-	selenium monoxide anion	seo-
236	SeO⁺	selenium monoxide cation	seo+
237	SeS	Selenium monosulfide	ses
238	SeS^-	selenium monosulfide anion	ses-
239	SeS⁺	selenium monosulfide cation	ses+
240	TeO	Tellurium monoxide	teo
241	Se₂^-	selenium diatomic anion	se2-
242	Se₂⁺	selenium diatomic cation	se2+
243	Te₂	Tellurium diatomic	te2
244	NaOH	sodium hydroxide	naoh
245	KOH	Potassium hydroxide	koh
246	MgOH	magnesium hydroxide	mgoh
247	CaOH	Calcium monohydroxide	caoh
248	HCS	Thioformyl radical	hcs
249	HCS^-	Thioformyl anion	hcs-
250	HCS⁺	Thioformyl cation	hcs+
251	HNO^-	Nitrosyl hydride anion	hno-
252	HNS	Sulfur imide	hns
253	HO₂^-	Hydroperoxy anion	ho2-
254	CH₃O	Methoxy radical	ch3o
255	CH₃S	thiomethoxy	ch3s
256	CH₃SeH	Methane selenol	ch3seh
257	H₂ONH₃	Water Ammonia Dimer	h2onh3
258	LiCl^-	lithium chloride anion	licl-
259	LiCl⁺	lithium chloride cation	licl+
260	NaF^-	sodium fluoride anion	naf-
261	KF	Potassium Fluoride	kf
262	NaCl^-	sodium chloride anion	nacl-
263	NaCl⁺	sodium chloride cation	nacl+
264	KCl	Potassium Chloride	kcl
265	CuF	Copper monofluoride	cuf
266	LiBr^-	lithium bromide anion	libr-
267	LiBr⁺	lithium bromide cation	libr+
268	CuCl	Copper monochloride	cucl
269	NaBr	Sodium Bromide	nabr
270	NaBr^-	sodium bromide anion	nabr-
271	NaBr⁺	sodium bromide cation	nabr+
272	KBr	Potassium Bromide	kbr
273	LiI	Lithium Iodide	lii
274	NaI	Sodium Iodide	nai
275	KI	Potassium Iodide	ki
276	LiF^-	lithium fluoride anion	lif-
277	BeF	Beryllium monofluoride	bef
278	BeF⁺	Beryllium monofluoride cation	bef+
279	BeCl	beryllium monochloride	becl
280	MgF	Magnesium monofluoride	mgf
281	MgF^-	magnesium fluoride anion	mgf-
282	CaF	Calcium monofluoride	caf
283	MgCl	magnesium monochloride	mgcl
284	MgCl^-	magnesium monochloride anion	mgcl-
285	MgCl⁺	magnesium monochloride cation	mgcl+
286	CaCl	calcium monochloride	cacl
287	ZnF^-	Zinc monofluoride anion	znf-
288	ZnF⁺	Zinc monofluoride cation	znf+
289	ZnCl	Zinc monochloride	zncl
290	CaBr	Calcium monobromide	cabr
291	BeCl^-	beryllium monochloride anion	becl-
292	BeCl⁺	beryllium monochloride cation	becl+
293	BF^-	Boron monofluoride anion	bf-
294	BF⁺	Boron monofluoride cation	bf+
295	AlF^-	Aluminum monofluoride anion	alf-
296	AlF⁺	Aluminum monofluoride cation	alf+
297	BCl	boron monochloride	bcl
298	BCl^-	boron monochloride anion	bcl-
299	BCl⁺	boron monochloride cation	bcl+
300	AlCl^-	aluminum monochloride anion	alcl-
301	AlCl⁺	aluminum monochloride cation	alcl+
302	AlI	Aluminum monoiodide	ali
303	CF^-	carbon monofluoride anion	cf-
304	CF⁺	carbon monofluoride cation	cf+
305	CCl	carbon monochloride	ccl
306	CCl^-	carbon monochloride anion	ccl-
307	CCl⁺	carbon monochloride cation	ccl+
308	SiCl^-	silicon monochloride anion	sicl-
309	SiCl⁺	silicon monochloride cation	sicl+
310	NF	nitrogen fluoride	nf
311	NF^-	nitrogen monofluorine anion	nf-
312	NF⁺	nitrogen monofluoirde cation	nf+
313	NCl^-	nitrogen monochloride anion	ncl-
314	NCl⁺	nitrogen monochloride cation	ncl+
315	PF	phosphorus monofluoride	pf
316	PF^-	phosphorus monofluoride anion	pf-
317	PF⁺	phosphorus monofluoride cation	pf+
318	PCl	phosphorus chloride	pcl
319	PCl^-	phosphorus monochloride anion	pcl-
320	PCl⁺	phosphorus monochloride cation	pcl+
321	SbF	Antimony monofluoride	sbf
322	SbCl	Antimony monochloride	sbcl
323	FO^-	flourine oxide anion	fo-
324	FO⁺	fluorine monoxide cation	fo+
325	ClO^-	chlorine monoxide anion	clo-
326	SF^-	sulfur monofluoride anion	sf-
327	SCl^-	sulfur monochloride anion	scl-
328	IO	Iodine monoxide	io
329	ClF^-	clorine monofluoride anion	clf-
330	BrF^-	bromine fluoride anion	brf-
331	BrF⁺	bromine fluoride cation	brf+
332	BrCl^-	bromine chloride anion	brcl-
333	BrCl⁺	bromine chloride cation	brcl+
334	IF	Iodine monofluoride	if
335	ICl	Iodine monochloride	icl
336	IBr	Iodine monobromide	ibr
337	I₂	Iodine diatomic	i2
338	I₂⁺	Iodine diatomic cation	i2+
339	DOCl	Hypochlorous acid-d	docl
340	HOI	Hypoiodous acid	hoi
341	FHF	Hydrogen difluoride	fhf
342	NH₂F	monofluoroamine	nh2f
343	H₂F₂	Hydrogen fluoride dimer	h2f2
344	CH₃I	methyl iodide	ch3i
345	SiH₃I	Silyl Iodide	sih3i
346	C₃⁺	carbon trimer cation	c3+
347	C₃H₃	Propargyl radical	propargyl
348	C₃H₃^-	Propargyl anion	c3h3-
349	C₃H₃⁺	cyclopropenyl cation	cpr+
350	C₃H₃⁺	Propargyl cation	c3h3+
351	Zn(CH₃)₂	dimethyl zinc	dmz
352	SiH₂(CH₃)₂	dimethylsilane	dms
353	KCN	Potassium cyanide	kcn
354	CuCN	Copper cyanide	cucn
355	N₃^-	azide anion	n3-
356	HCNN	diazomethyl radical	hcnn
357	CH₂N₂	diazirine	ch2n2
358	CH₂NN	diazomethane	ch2nn
359	CH₃NC	methyl isocyanide	ch3nc
360	NHCHNH₂	aminomethanimine	cn2h4
361	C₂H₅N	Aziridine	c2h5n
362	CH₂CHNH₂	aminoethene	aminoethene
363	CH₂NCH₃	N-methylmethanimine	nmm
364	NH₂BHNH₂	diaminoborane	nh2bhnh2
365	CH₃NHCH₃	Dimethylamine	ch3nhch3
366	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
367	CNO^-	fulminate	cno-
368	NCO^-	cyanate	nco-
369	SCN	thiocyanato radical	scn
370	SCN^-	thiocyanide anion	scn-
371	BO₂	Boron dioxide	bo2
372	BO₂^-	Boron dioxide anion	bo2-
373	BO₂⁺	Boron dioxide cation	bo2+
374	N₂O⁺	Nitrous oxide cation	n2o+
375	CO₂^-	Carbon dioxide anion	co2-
376	OCS⁺	Carbonyl sulfide cation	cos+
377	SiO₂	silicon dioxide	sio2
378	CS₂⁺	Carbon disulfide cation	cs2+
379	SCTe	Carbon sulfide Telluride	scte
380	NO₂^-	Nitrogen dioxide anion	no2-
381	PO₂	Phosphorus dioxide	po2
382	PO₂^-	Phosphorus dioxide anion	po2-
383	PO₂⁺	Phosphorus dioxide cation	po2+
384	O₃^-	Ozone anion	o3-
385	O₃⁺	Ozone cation	o3+
386	SO₂^-	Sulfur dioxide anion	so2-
387	SO₂⁺	Sulfur dioxide cation	so2+
388	TeO₂	Tellurium Dioxide	teo2
389	CS₂H⁺	Carbon disulfide, protonated	cs2h+
390	HNCO	Isocyanic acid	hnco
391	HOCN	cyanic acid	hocn
392	HCO₂^-	formate anion	hco2-
393	HNNO	nitrosoazane	hnno
394	HOCO⁺	Hydrocarboxyl cation	hoco+
395	HNO₂	Nitrous acid	hno2
396	HNO₂⁺	nitrous acid cation	hno2+
397	CH₂CO⁺	Ketene cation	ch2co+
398	HCCOH	ethynol	hccoh
399	CH₂O₂	Dioxirane	diox
400	CH₂CHO	Vinyloxy radical	ch2cho
401	CH₃CO	Acetyl radical	ch3co
402	CH₃CO^-	Acetyl anion	ch3co-
403	CH₃CO⁺	acetyl cation	ch3co+
404	CH₂OOH	CH2OOH radical	ch2ooh
405	CH₃OO	methylperoxy radical	ch3oo
406	CH₃OO^-	methylperoxy anion	ch3oo-
407	CH₃OO⁺	methylperoxy cation	ch3oo+
408	CH₂CHOH	ethenol	ch2choh
409	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
410	CH₃OOH	Methyl peroxide	ch3ooh
411	H₂OH₂CO	water formaldehyde dimer	h2oh2co
412	CH₃OHH₂O	methanol water dimer	ch3ohh2o
413	H₂OCH₃OH	water methanol dimer	h2och3oh
414	ZnF₂	Zinc difluoride	znf2
415	FCN	Cyanogen fluoride	fcn
416	ClCN	chlorocyanogen	clcn
417	ICN	Cyanogen iodide	icn
418	MgCl₂	Magnesium dichloride	mgcl2
419	CaCl₂	Calcium Chloride	cacl2
420	ZnCl₂	Zinc dichloride	zncl2
421	CaBr₂	Calcium dibromide	cabr2
422	CaF₂	Calcium difluoride	caf2
423	BrNO	Nitrosyl bromide	brno
424	INO	Nitrosyl iodide	ino
425	CF₂^-	Difluoromethylene anion	cf2-
426	CF₂⁺	Difluoromethylene cation	cf2+
427	CCl₂	dichloromethylene	ccl2
428	CCl₂^-	dichloromethylene anion	ccl2-
429	CCl₂⁺	dichloromethylene cation	ccl2+
430	SiCl₂	Dichlorosilylene	sicl2
431	FOO	Dioxygen monofluoride radical	foo
432	ClOO	chloroperoxy radical	cloo
433	ClOO⁺	chloroperoxy cation	cloo+
434	OClO⁺	Chlorine dioxide cation	oclo+
435	ClS₂	Sulfur chloride	cls2
436	NF₂	Difluoroamino radical	nf2
437	NF₂⁺	Difluoroamino cation	nf2+
438	F₂O	Difluorine monoxide	f2o
439	SF₂⁺	sulfur difluoride cation	sf2+
440	Cl₂O	Dichlorine monoxide	cl2o
441	BrOCl	Bromine hypochlorite	brocl
442	BrOBr	Bromine oxide	brobr
443	I₃^-	triiodide	i3-
444	HCCF⁺	fluoroacetylene cation	hccf+
445	HFCO	formyl fluoride	hfco
446	COHCl	Formyl chloride	cohcl
447	COHBr	Formyl bromide	cohbr
448	BHF₂	Difluoroborane	bhf2
449	BHCl₂	Borane, dichloro-	bhcl2
450	HOClO	Chlorous acid	hoclo
451	CH₂FCl	fluorochloromethane	ch2fcl
452	CH₂FI	fluoroiodomethane	ch2fi
453	CH₂ClI	chloroiodomethane	ch2cli
454	CH₂BrI	bromoiodomethane	ch2bri
455	CH₂I₂	Diiodomethane	ch2i2
456	CH₂CHF⁺	fluoroethene cation	ch2chf+
457	C₂H₃Cl	Ethene, chloro-	ch2chcl
458	C₂H₃Br	vinyl bromide	c2h3br
459	C₂H₃I	Vinyl iodide	c2h3i
460	CH₃OCl	methyl hypochlorite	ch3ocl
461	C₂H₅F	fluoroethane	c2h5f
462	CH₃CH₂Cl	Ethyl chloride	c2h5cl
463	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
464	C₂H₅I	Ethyl iodide	c2h5i
465	XeF₂	Xenon difluoride	xef2
466	C₄⁺	Carbon tetramer cation	c4+
467	C₂H₃CCH	1-Buten-3-yne	c2h3cch
468	H₂CCCCH₂	Butatriene	h2cccch2
469	C₄H₆	Cyclobutene	c822355
470	C₄H₆	Methylenecyclopropane	c6142730
471	CH₂CCHCH₃	1,2-Butadiene	butad12
472	CH₃CCCH₃	2-Butyne	c503173
473	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
474	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
475	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
476	B(CH₃)₃	trimethylborane	bme3
477	Al(CH₃)₃	trimethyl aluminum	tma
478	C(CH₃)₃	Tert-butyl radical	tbutyl
479	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
480	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
481	CH₃CH(CH₃)CH₃	Isobutane	isobutane
482	SiH(CH₃)₃	trimethylsilane	trimsi
483	C₂N₂⁺	Cyanogen cation	c2n2+
484	P₄	Phosphorus tetramer	p4
485	HCCCN	Cyanoacetylene	hcccn
486	C₃H₃N	acrylonitrile	ch2chcn
487	C₃H₇N	Cyclopropylamine	cpram
488	C₃H₇N	Azetidine	azet
489	C₂H₈N₂	Ethylenediamine	ethdiam
490	CH₃NHNHCH₃	dimethyl hydrazine	dmh
491	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
492	N(CH₃)₃	Trimethylamine	trimeam
493	As(CH₃)₃	trimethyl arsine	tmas
494	Li₂O₂	dilithium dioxide	li2o2
495	Na₂O₂	disodium dioxide	na2o2
496	K₂O₂	dipotassium dioxide	k2o2
497	B₂O₂	Diboron dioxide	b2o2
498	CO₃	Carbon trioxide	co3
499	CO₃^--	carbonate	co3--
500	NO₃	Nitrogen trioxide	no3
501	SO₃^-	Sulfur trioxide anion	so3-
502	SO₃⁺	Sulfur trioxide cation	so3+
503	TeO₃	Tellurium trioxide	teo3
504	HCO₃^-	bicarbonate anion	hco3-
505	C₂H₂CO	cyclopropenone	c2h2co
506	HCCCHO	2-propynal	hcccho
507	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
508	H₂CS₃	thiocarbonic acid	h2cs3
509	CH₃COO^-	acetate anion	ch3coo-
510	CH₃ONO	Methyl nitrite	ch3ono
511	H₃BO₃	Boric acid	h3bo3
512	C₃H₄O	2-Propyn-1-ol	c107197
513	C₃H₄O	allenol	c9000071
514	C₃H₄O	Cyclopropanone	cpone
515	C₃H₄O	Methylketene	c6004440
516	NH₂CONH₂⁺	Urea cation	urea+
517	NH₂CSNH₂	Thiourea	thiourea
518	C₂H₄O₂	1,3-dioxetane	c2h4o2
519	CH₃COOH	Acetic acid	ch3cooh
520	CH₃OCHO	methyl formate	ch3ocho
521	CHOCH₂OH	hydroxy acetaldehyde	haa
522	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
523	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
524	HCOOHH₂O	Formic acid water dimer	hcoohh2o
525	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
526	CH₃CONH₂	Acetamide	acetamide
527	C₂H₅OO	ethylperoxy radical	c2h5oo
528	C₃H₆O	Propylene oxide	prox
529	C₃H₆S	Thietane	thietane
530	C₃H₆S	Thiirane, methyl-	methiirane
531	C₂H₆O₂	1,2-Ethanediol	ethdiol
532	CH₃OOCH₃	dimethylperoxide	dmp
533	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
534	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
535	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
536	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
537	C₃H₇SH	1-Propanethiol	prsh
538	CH₃CHSHCH₃	2-Propanethiol	isoprsh
539	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
540	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
541	Na₂F₂	Sodium Fluoride Dimer	na2f2
542	Na₂Cl₂	Disodium dichloride	na2cl2
543	C₂F₂	difluoroacetylene	c2f2
544	C₂Cl₂	dichloroacetylene	c2cl2
545	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
546	ClNO₂	Nitryl chloride	clno2
547	BrONO	Bromine nitrite	brono
548	N₂F₂	(Z)-Difluorodiazene	n2f2_z
549	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
550	COFCl	Carbonic chloride fluoride	cofcl
551	CCl₂O	Phosgene	cl2co
552	COBr₂	Carbonic dibromide	cobr2
553	BF₃^-	Borane, trifluoro- anion	bf3-
554	AlF₂Cl	Aluminum chloride difluoride	alclf2
555	AlFCl₂	Aluminum dichloride fluoride	alcl2f
556	AlCl₃	Aluminum trichloride	alcl3
557	AlBr₃	Aluminum Bromide	albr3
558	ClO₃	Chlorine trioxide	clo3
559	ClO₃^-	chlorate anion	clo3-
560	BrO₃^-	Bromate anion	bro3-
561	CF₃	Trifluoromethyl radical	cf3
562	CCl₃	Trichloromethyl radical	ccl3
563	CCl₃^-	Trichloromethyl anion	ccl3-
564	CCl₃⁺	Trichloromethyl cation	ccl3+
565	SiCl₃	trichlorosilyl radical	sicl3
566	SiCl₃⁺	trichlorosilyl cation	sicl3+
567	FSSF	Difluorodisulfane	fssf
568	S₂F₂	Thio-thionyl fluoride	s2f2
569	SOCl₂	thionyl chloride	socl2
570	SeOCl₂	selenium oxychloride	seocl2
571	NF₃^-	Nitrogen trifluoride anion	nf3-
572	NF₃⁺	Nitrogen trifluoride cation	nf3+
573	PF₃	Phosphorus trifluoride	pf3
574	AsF₃	Arsenic trifluoride	asf3
575	PCl₃	Phosphorus trichloride	pcl3
576	SbF₃	Antimony Trifluoride	sbf3
577	SbCl₃	Antimony Trichloride	sbcl3
578	AsBr₃	Arsenic tribromide	asbr3
579	NI₃	Nitrogen triiodide	ni3
580	PI₃	Phosphorus triiodide	pi3
581	ClSSCl	Disulfur dichloride	s2cl2
582	BrF₃	Bromine trifluoride	brf3
583	IF₃	iodone trifluoride	if3
584	CHF₂Cl	difluorochloromethane	chf2cl
585	CHFCl₂	fluorodichloromethane	chfcl2
586	SiHCl₃	Trichlorosilane	sihcl3
587	CHF₂I	difluoroiodomethane	chf2i
588	CHFClI	fluorochloroiodomethane	chfcli
589	CHCl₂I	dichloroiodomethane	chcl2i
590	CHClBr₂	Methane, dibromochloro-	chclbr2
591	CHBr₃	bromoform	chbr3
592	CHI₃	Iodoform	chi3
593	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
594	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
595	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
596	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
597	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
598	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
599	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
600	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
601	CH₃COF	Acetyl fluoride	ch3cof
602	CH₂ClCHO	chloroacetaldehyde	ch2clcho
603	CH₃COCl	Acetyl Chloride	ch3cocl
604	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
605	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
606	CH₂CFCH₃	2-fluoropropene	2fpro
607	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
608	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
609	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
610	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
611	CH₃CH₂CH₂Br	n-propyl bromide	prbr
612	CH₃CHBrCH₃	i-propyl bromide	iprbr
613	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
614	C₅H₅^-	cylopentadienyl anion	c5h5-
615	C₅H₆	1,3-Cyclopentadiene	c542927
616	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
617	C₅H₆	3-Penten-1-yne, (E)-	c2004695
618	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
619	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
620	C₅H₆	Cyclopropylacetylene	c6746947
621	C₅H₇	1,3-pentadienyl radical	pdyl
622	C₅H₇	cyclopentenyl radical	cpyl
623	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
624	C₅H₈	1,2-Pentadiene	c591957
625	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
626	C₅H₈	1,3-Pentadiene, (E)-	c2004708
627	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
628	C₅H₈	1,4-Pentadiene	c591935
629	C₅H₈	2,3-Pentadiene	c591968
630	C₅H₈	Cyclobutane, methylene-	c1120565
631	C₅H₈	Cyclopentene	c142290
632	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
633	C₅H₁₀	1-Butene, 2-methyl-	c563462
634	C₅H₁₀	2-Butene, 2-methyl-	c513359
635	C₅H₁₀	2-Pentene, (E)-	c646048
636	C₅H₁₀	2-Pentene, (Z)-	c627203
637	C₅H₁₀	Cyclopentane	c287923
638	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
639	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
640	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
641	C₅H₁₂	Butane, 2-methyl-	buta2
642	C₅H₁₂	Pentane	pentane
643	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
644	Si(CH₃)₄	tetramethylsilane	tms
645	N₂O₃	Dinitrogen trioxide	n2o3
646	C₃H₂N₂	Malononitrile	c3h2n2
647	C₂H₃N₃	1H-1,2,4-Triazole	c288880
648	C₃H₄N₂	1H-Pyrazole	1hpyraz
649	C₄H₅N	(E)-2-Butenenitrile	c627269
650	C₄H₅N	(Z)-2-Butenenitrile	c1190767
651	C₄H₅N	2H-pyrrole	pyrrole2
652	C₄H₅N	3H-pyrrole	pyrrole3
653	C₄H₅N	Cyclopropanecarbonitrile	c5500210
654	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
655	C₃H₆N₂	3-Aminopropionitrile	c151188
656	C₅H₈	Bicyclo[2.1.0]pentane	c185944
657	C₅H₈	Spiropentane	c157404
658	C₄H₉N	Cyclobutylamine	cbam
659	C₄H₉N	Pyrrolidine	pyrrolidine
660	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
661	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
662	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
663	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
664	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
665	C₃O₂⁺	Carbon suboxide cation	c3o2+
666	CaCO₃	Calcium Carbonate	caco3
667	PO₄^---	phosphate	po4---
668	SO₄^--	sulfate	so4--
669	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
670	H₂SO₄	Sulfuric acid	h2so4
671	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
672	CH₃NO₃	Methyl nitrate	ch3no3
673	C₄H₄O⁺	Furan cation	furan+
674	C₄H₄S	Thiophene	furans
675	C₃H₄O₂	β–Propiolactone	beta
676	C₃H₄O₂	2-Propenoic acid	propenoic2
677	C₃H₄O₂	propanedial	propanedial
678	C₃H₄O₂	propenalol	propenalol
679	C₂H₄O₃	trioxolane124	triox
680	HOCH₂COOH	Hydroxyacetic acid	hac
681	CH₂CHCONH₂	Acrylamide	c79061
682	CH₅N₃S	Hydrazinecarbothioamide	c79196
683	H₂NCH₂COOH	Glycine	glycine
684	C₄H₆O	cis-2-butenal	butenal2c
685	C₄H₆O	Cyclobutanone	cbutone
686	C₄H₆O	Furan, 2,3-dihydro-	furan23h
687	C₄H₆O	Furan, 2,5-dihydro-	furan25h
688	CHOCHCHCH₃	2-Butenal	butenal2
689	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
690	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
691	C₂H₆N₂O	Urea, methyl-	c598505
692	C₃H₆O₂	1,3-Dioxolane	dioxolane
693	CH₃COOCH₃	methyl acetate	aame
694	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
695	C₃H₇NO	dimethylformamide	dmf
696	C₃H₇NO	Propanamide	propanam
697	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
698	C₄H₈O	Cyclobutanol	c2919235
699	C₄H₈O	Furan, tetrahydro-	thf
700	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
701	CH₃COCH₂CH₃	2-Butanone	buta2one
702	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
703	CHOCH₂CH₂CH₃	Butanal	butanal
704	C₃H₈O₂	1,3-Propanediol	c504632
705	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
706	C₃H₈O₂	Methane, dimethoxy-	c109875
707	C₃H₈O₂	Propylene glycol	c57556
708	C₃H₈S₂	1,3-Propanedithiol	c109808
709	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
710	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
711	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
712	C₄H₁₀O	Propane, 2-methoxy-	c598538
713	C₄H₁₀O⁺	1-Butanol cation	butanol1+
714	C₂H₅SC₂H₅	Diethyl sulfide	etset
715	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
716	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
717	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
718	FNO₃	Fluorine nitrate	fno3
719	ClONO₂	Chlorine nitrate	clono2
720	TiCl₄	Titanium tetrachloride	ticl4
721	ClO₄^-	perchlorate anion	clo4-
722	BF₄^-	tetrafluoroboron anion	bf4-
723	ClFO₃	Perchloryl fluoride	clfo3
724	SO₂Cl₂	Sulfuryl chloride	so2cl2
725	F₃NO	Nitrogen trifluoride oxide	f3no
726	F₃PO	Phosphoryl fluoride	pf3o
727	Cl₃PO	Phosphoryl chloride	pcl3o
728	CF₄	Carbon tetrafluoride	cf4
729	SiF₄	Silicon tetrafluoride	sif4
730	CFCl₃	Trichloromonofluoromethane	cfcl3
731	CCl₄⁺	Carbon tetrachloride cation	ccl4+
732	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
733	SiCl₄	Silane, tetrachloro-	sicl4
734	CF₃I	trifluoroiodomethane	cf3i
735	CCl₃I	trichloroiodomethane	ccl3i
736	CFClBrI	fluorochlorobromoiodomethane	cfclbri
737	CF₂I₂	difluorodiiodomethane	cf2i2
738	CBr₄	Carbon tetrabromide	cbr4
739	CCl₂I₂	dichlorodiiodomethane	ccl2i2
740	CBr₃I	tribromoiododmethane	cbr3i
741	CI₄	tetraiodomethane	ci4
742	SiI₄	silicon tetraiodide	sii4
743	C₂HF₃	Trifluoroethylene	c2hf3
744	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
745	CHClCCl₂	Trichloroethylene	chclccl2
746	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
747	HSO₃F	Fluorosulfonic acid	hso3f
748	CHClCCHCl	1,3-dichloroallene	chclcchcl
749	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
750	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
751	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
752	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
753	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
754	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
755	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
756	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
757	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
758	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
759	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
760	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
761	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
762	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
763	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
764	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
765	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
766	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
767	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
768	C₄H₉F	1-fluorobutane	butaf1
769	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
770	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
771	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
772	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
773	XeF₄	Xenon tetrafluoride	xef4
774	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
775	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
776	C₆H₄	Benzyne	benzyne
777	C₆H₅	phenyl	phenyl
778	C₆H₆	2,4-Hexadiyne	hexadiyne
779	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
780	C₆H₆⁺	Benzene cation	c6h6+
781	C₆H₈	(E)-hexa-1,3,5-triene	c821078
782	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
783	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
784	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
785	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
786	C₆H₈	3-Methylenecyclopentene	c930267
787	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
788	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
789	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
790	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
791	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
792	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
793	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
794	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
795	C₆H₁₀	1-Hexyne	hexyne1
796	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
797	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
798	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
799	C₆H₁₀	2-Hexyne	c764352
800	C₆H₁₀	cyclohexene	cyclohexene
801	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
802	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
803	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
804	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
805	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
806	C₆H₁₂	(E)-2-Hexene	e2hexene
807	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
808	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
809	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
810	C₆H₁₂	3-methylenepentane	c760214
811	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
812	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
813	C₆H₁₂	Cyclohexane	cyclohexane
814	C₆H₁₂	Cyclopentane, methyl-	c96377
815	C₆H₁₂	Ethylcyclobutane	c4806615
816	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
817	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
818	C₆H₁₄	Hexane	hexane
819	C₆H₁₄	Pentane, 2-methyl-	penta2
820	C₆H₁₄	Pentane, 3-methyl-	penta3
821	C₄N₂	2-Butynedinitrile	c4n2
822	C₂H₂N₄	sym-tetrazine	ttz
823	C₃H₃N₃	1,3,5-Triazine	triazine135
824	CH₃N₅	5-Aminotetrazole	c4418615
825	C₄H₄N₂	1,3-Diazine	diazine13
826	C₄H₄N₂	Pyrazine	pyrazine
827	C₄H₄N₂	Pyridazine	pyridazine
828	C₄H₄N₂	Succinonitrile	c110612
829	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
830	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
831	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
832	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
833	C₅H₅N	E-2,4-pentadienenitrile	bdcn
834	C₅H₅N	Pyridine	pyridine
835	B₃N₃H₆	borazine	borazine
836	C₆H₆	Fulvene	fulvene
837	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
838	C₅H₇N	(E)-2-Pentenenitrile	c26294984
839	C₅H₇N	(E)-3-Pentenenitrile	c16529661
840	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
841	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
842	C₅H₇N	Cyclobutanecarbonitrile	c4426113
843	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
844	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
845	C₅H₉N	Pentanenitrile	c110598
846	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
847	C₅H₁₁N	Cyclopentanamine	cypentam
848	C₅H₁₁N	Piperidine	piper
849	C₄H₁₂N₂	1,2-Butanediamine	c4426486
850	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
851	Li₂CO₃	Lithium Carbonate	li2co3
852	C₂O₄^--	oxalate anion	c2o4
853	N₂O₄	Dinitrogen tetroxide	n2o4
854	C₂H₃NO₃	Oxamic acid	oxamic
855	C₄H₄O₂	2(5H)-Furanone	furanone
856	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
857	C₂H₄N₂O₂	Oxalamide	oxalamide
858	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
859	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
860	C₄H₅NO	3-Methylisoxazole	isox3m
861	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
862	C₄H₅NS	4-Methylthiazole	c693958
863	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
864	C₅H₆S	Thiophene, 2-methyl-	c554143
865	C₅H₆S	Thiophene, 3-methyl-	c616444
866	C₄H₆O₂	2,3-Butanedione	c431038
867	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
868	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
869	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
870	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
871	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
872	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
873	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
874	C₄H₆OS	Vinyl sulfoxide	c1115157
875	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
876	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
877	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
878	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
879	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
880	C₄H₇NO	2-Pyrrolidinone	c616455
881	C₄H₇NO	Methacrylamide	c79390
882	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
883	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
884	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
885	CH₃CH(NH₂)COOH	Alanine	alanine
886	CH₃NHCH₂COOH	Sarcosine	sarcosine
887	NH₂CH₂CH₂COOH	β–alanine	betaalanine
888	NH₂COOC₂H₅	Urethane	urethane
889	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
890	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
891	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
892	NH₂CONHC₂H₅	Urea, ethyl-	c625525
893	C₄H₈O₂	1,3-Dioxane	dioxan13
894	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
895	C₄H₈O₂	1,4-Dioxane	dioxan14
896	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
897	C₄H₈OS	s-Ethyl thioacetate	c625605
898	C₃H₈O₃	1,2,3-Propanetriol	glycerin
899	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
900	C₄H₉NO	Butanamide	c541355
901	C₄H₉NO	Propanamide, 2-methyl-	c563837
902	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
903	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
904	C₅H₁₀O	2-Pentanone	mpk
905	C₅H₁₀O	Cyclopentanol	c96413
906	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
907	C₅H₁₀O	Pentanal	pal
908	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
909	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
910	C₅H₁₀S	Cyclopentanethiol	c1679078
911	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
912	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
913	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
914	C₄H₁₀O₂	1,3-Butanediol	budiol13
915	C₄H₁₀O₂	1,4-Butanediol	budiol14
916	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
917	C₄H₁₀OS	Diethyl sulfoxide	c70291
918	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
919	C₄H₁₁NO	Diethylhydroxylamine	c3710847
920	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
921	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
922	C₅H₁₂O	1-Pentanol	pentanol1
923	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
924	C₅H₁₂O	2-Pentanol	peol2
925	C₅H₁₂O	3-Pentanol	pentan3ol
926	C₅H₁₂O	Butane, 1-methoxy-	meobu
927	C₅H₁₂O	Propane, 1-ethoxy-	proet
928	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
929	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
930	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
931	C₅H₁₂S	1-Pentanethiol	c110667
932	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
933	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
934	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
935	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
936	C₅H₁₂S	Ethyl propyl sulfide	c4110503
937	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
938	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
939	CF₃CN	Acetonitrile, trifluoro-	cf3cn
940	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
941	B₂F₄	Diboron tetrafluoride	b2f4
942	C₂F₄	Tetrafluoroethylene	c2f4
943	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
944	C₂FCl₃	fluorotrichloroethene	c2fcl3
945	C₂Cl₄	Tetrachloroethylene	c2cl4
946	AsF₅	Arsenic pentafluoride	asf5
947	PCl₅	Phosphorus pentachloride	pcl5
948	SbCl₅	Antimony pentachloride	sbcl5
949	BrF₅	bromine pentafluoride	brf5
950	ClF₅	chlorinepentafluoride	clf5
951	IF₅	pentafluoroiodine	if5
952	CF₃CHO	trifluoroacetaldehyde	cf3cho
953	CCl₃CHO	trichloroacetaldehyde	ccl3cho
954	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
955	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
956	CF₃COOH	trifluoroacetic acid	cf3cooh
957	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
958	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
959	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
960	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
961	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
962	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
963	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
964	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
965	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
966	C₆H₅CH₂	benzyl radical	benzyl
967	C₆H₅CH₃	toluene	toluene
968	C₇H₈	cycloheptatriene	cht
969	C₇H₈	Norbornadiene	norbor
970	C₇H₈	Quadricyclane	qucy
971	C₇H₁₂	Norbornane	nor
972	C₇H₁₆	2-methylhexane	2mhex
973	C₇H₁₆	3-methylhexane	hex3m
974	C₇H₁₆	heptane	heptane
975	C₆H₇N	2-Methylpyridine	mp
976	C₆H₅NH₂	aniline	aniline
977	C₆H₁₃N	2-Methylpiperidine	pip2m
978	C₆H₁₃N	cyclohexanamine	cham
979	C₆H₁₅N	triethylamine	tea
980	N₂O₅	Dinitrogen pentoxide	n2o5
981	C₄H₂O₃	Maleic Anhydride	malan
982	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
983	C₆H₅O	phenoxy radical	phenoxy
984	C₅H₅NO	2(1H)-Pyridinone	c72762006
985	C₅H₅NO	2(3H)-Pyridinone	c9000048
986	C₅H₅NO	2(5H)-Pyridinone	c9000037
987	C₅H₅NO	2-Pyridinol	c109104
988	C₅H₅NO	3(2H)-Pyridinone	c9000004
989	C₅H₅NO	3(4H)-Pyridinone	c9000026
990	C₅H₅NO	3(6H)-Pyridinone	c9000015
991	C₅H₅NO	3-Pyridinol	c109002
992	C₅H₅NO	4(1H)-Pryidinone	c9000060
993	C₅H₅NO	4(3H)-Pryidinone	c9000059
994	C₅H₅NO	4-Pyridinol	c626642
995	C₆H₅OH	phenol	phenol
996	C₆H₆O	2,4-Cyclohexadienone	c24599573
997	C₆H₅SH	Benzenethiol	phsh
998	C₄H₈O₂S	Sulfolane	sulfolane
999	CH(C₂H₃)₃	trivinyl methane	tvm
1000	C₆H₁₀O	cyclohexanone	chexo
1001	C₆H₁₂O	hexanal	c6h12o
1002	C₃H₇OC₃H₇	di-n-propyl ether	propr
1003	CF₃COF	trifluoroacetyl fluoride	cf3cof
1004	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1005	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1006	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1007	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1008	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1009	C₆H₅F	Fluorobenzene	bzf
1010	C₆H₅Cl	chlorobenzene	bzcl
1011	C₆H₅Br	bromobenzene	bzbr
1012	C₆H₅CCH	phenylacetylene	phac
1013	C₈H₆	benzocyclobutadiene	bcbd
1014	C₈H₆	Pentalene	pentalene
1015	C₆H₅CHCH₂	Styrene	styrene
1016	C₈H₈	cyclooctatetraene	cot
1017	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1018	CH₃C₆H₄CH₃	meta-xylene	mxylene
1019	CH₃C₆H₄CH₃	paraxylene	pxylene
1020	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1021	C₈H₁₆	cyclooctane	cyclooct
1022	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1023	C₈H₁₈	Octane	c8h18
1024	C₆H₅CN	phenyl cyanide	phcn
1025	C₄O₄^--	squarate dianion	c4o4--
1026	S₈	Octasulfur	s8
1027	C₆H₄O₂	parabenzoquinone	pbq
1028	C₄H₄N₂O₂	Uracil	uracil
1029	C₆H₅OCH₃	Anisole	anisole
1030	C₆H₁₂O₂	Methyl pivalate	c598981
1031	C₆H₁₂O₂	Hexanoic acid	hexa
1032	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1033	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1034	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1035	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1036	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1037	C₂F₆	hexafluoroethane	c2f6
1038	IF₇	Iodine heptafluoride	if7
1039	C₆H₄F₂	metadifluorobenzene	mdfb
1040	C₆H₄F₂	orthodifluorobenzene	odfb
1041	C₉H₈	Indene	indene
1042	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1043	C₉H₂₀	Nonane	nonane
1044	C₅H₄N₄	purine	purine
1045	C₈H₇N	Indole	indole
1046	C₆H₅NO₂	Nitrobenzene	c6h5no2
1047	C₆H₅COOH	benzoic acid	benzo
1048	CH₃COC₆H₅	acetophenone	acph
1049	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1050	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1051	C₁₀H₁₆	adamantane	adamantane
1052	C₆N₄	Tetracyanoethylene	tcne
1053	C₆N₄^-	tetracyanoethylene anion	tcne-
1054	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1055	C₃F₈	perfluoropropane	c3f8
1056	Fe(CO)₅	Iron pentacarbonyl	ipc
1057	Fe(C₅H₅)₂	ferrocene	fecp2
1058	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1059	C₁₂H₈	Acenaphthylene	acenaph
1060	C₁₂H₁₀	biphenyl	biphenyl
1061	C₁₂H₁₀	Heptalene	heptalene
1062	C₆H₁₂O₆	Inositol	inositol
1063	C₆F₆	hexafluorobenzene	c6f6
1064	C₁₄H₁₀	Anthracene	anth
1065	C₁₄H₁₀	Phenanthrene	phenanthrene
1066	C₁₆H₁₀	Pyrene	pyrene
1067	C₁₈H₁₂	Tetracene	tetracene
1068	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