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

List of which calculations are completed at PBEPBEultrafine /6-31G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	K	Potassium atom	²S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH⁺	lithium hydride cation	²Σ	C_∞v
23	NaH	sodium hydride	¹Σ	C_∞v
24	NaH⁺	sodium hydride cation	²Σ	C_∞v
25	KH	Potassium hydride	¹Σ	C_∞v
26	Be	Beryllium atom	¹S	K_h
27	Be⁺	Beryllium atom cation	²S	K_h
28	Mg	Magnesium atom	¹S	K_h
29	Mg⁺	Magnesium atom cation	²S	K_h
30	Ca	Calcium atom	¹S	K_h
31	Zn	Zinc atom	¹S	K_h
32	BeH	beryllium monohydride	²Σ	C_∞v
33	MgH	magnesium monohydride	²Σ	C_∞v
34	CaH	Calcium monohydride	²Σ	C_∞v
35	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
36	TiH	Titanium monohydride	⁴Φ	C_∞v
37	ZnH⁺	Zinc, protonated
38	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
39	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
40	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
41	BeH₂⁺	Beryllium dihydride cation
42	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
43	B	Boron atom	²P	K_h
44	B	Boron atom	⁴P	K_h
45	B⁺	Boron atom cation	¹S	K_h
46	Al	Aluminum atom	²P	K_h
47	Al^-	Aluminum atom anion	³P	K_h
48	Al⁺	Aluminum atom cation	¹S	K_h
49	Sc	Scandium atom	²D	K_h
50	Sc⁺	Scandium cation	³D	K_h
51	Ga	Gallium atom	²P
52	Ga^-	Gallium atom anion	³P	O_h
53	Ga⁺	Gallium atom cation	¹S
54	BH	Boron monohydride	¹Σ	C_∞v
55	BH	Boron monohydride	³Π	C_∞v
56	BH^-	boron monohydride anion	⁴Σ	C_∞v
57	AlH	aluminum monohydride	¹Σ	C_∞v
58	ScH	Scandium monohydride	¹Σ	C_∞v
59	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
60	GaH	Gallium monohydride	¹Σ	C_∞v
61	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
62	BH₂	boron dihydride	²A₁	C_2v
63	BH₂^-	boron dihydride anion	³B₁	C_2v
64	BH₂^-	boron dihydride anion	¹A₁	C_2v
65	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
66	AlH₂	aluminum dihydride	²A₁	C_2v
67	BH₃	boron trihydride	¹A₁^'	D_3h
68	BH₃⁺	boron trihydride cation	²B₂	C_2v
69	BH₃⁺	boron trihydride cation		C_2v
70	AlH₃	aluminum trihydride	¹A₁^'	D_3h
71	AlH₃^-	aluminum trihydride anion		C_3v
72	ScH₃	Scandium trihydride	¹A₁^'	D_3h
73	ScH₃	Scandium trihydride	¹A₁	C_3v
74	GaH₃	Gallium trihydride	¹A₁^'	D_3h
75	BH₄	borohydride	²B₂	C_2v
76	BH₄^-	borohydride anion	¹A₁	T_d
77	C	Carbon atom	³P₀	K_h
78	C	Carbon atom	³P₁	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ti	Titanium atom	³F	K_h
86	Ge	Germanium atom	³P	K_h
87	Ge^-	Germanium anion	⁴S	K_h
88	Ge⁺	Germanium cation	²P	K_h
89	CH	Methylidyne	²Π_1/2	C_∞v
90	SiH	Silylidyne	²Π	C_∞v
91	SiH^-	silicon monohydride anion	³Σ	C_∞v
92	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
93	GeH	germylidene	²Π	C_∞v
94	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
95	CH₂	Methylene	³B₁	C_2v
96	CH₂	Methylene	³Σ_G	D_∞h
97	CH₂	Methylene	¹A₁	C_2v
98	CH₂^-	methylene anion	²B₁	C_2v
99	CH₂⁺	methylene cation	²A₁	C_2v
100	CH₂⁺	methylene cation	²Π	D_∞h
101	SiH₂	silicon dihydride	¹A₁	C_2v
102	SiH₂	silicon dihydride	³B₁	C_2v
103	GeH₂	germylene	¹A₁	C_2v
104	GeH₂^-	germylene anion	²B₁	C_2v
105	CH₃	Methyl radical	²A₁	D_3h
106	CH₃^-	methyl anion	¹A₁	C_3v
107	CH₃⁺	methyl cation	¹A₁^'	D_3h
108	SiH₃	Silyl radical	²A₁	C_3v
109	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
110	GeH₃	Germyl radical	²A₁	C_3v
111	GeH₃⁺	germyl cation	¹A₁^'	D_3h
112	CD₄	methane-d4	¹A₁	T_d
113	CH₂D₂	methane-d2	¹A₁	C_2v
114	CH₃D	methane-d	¹A₁	C_3v
115	CH₄	Methane	¹A₁	T_d
116	CH₄^-	Methane anion	²A₁	T_d
117	CHD₃	methane-d3	¹A₁	C_3v
118	SiH₂D₂	silane-d2
119	SiH₄	Silane	¹A₁	T_d
120	GeH₄	Germane	¹A₁	T_d
121	SiH₅⁺	Silane, protonated
122	N	Nitrogen atom	⁴S	K_h
123	N⁺	Nitrogen atom cation	³P	K_h
124	P	Phosphorus atom	⁴S	K_h
125	V	Vanadium atom	⁴F	K_h
126	V⁺	Vanadium atom cation	⁵D	K_h
127	As	Arsenic atomic	⁴S	K_h
128	As^-	Arsenic anion	³P	K_h
129	As⁺	Arsenic cation	³P	K_h
130	NH	Imidogen	³Σ^-	C_∞v
131	PH	phosphorus monohydride	³Σ^-	C_∞v
132	AsH	Arsenic monohydride	³Σ	C_∞v
133	AsH	Arsenic monohydride	¹Σ	C_∞v
134	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
135	ND₂	Amidogen-d2	²B₁	C_2v
136	NH₂	Amino radical	²B₁	C_2v
137	NH₂⁺	Amino cation	³B₁	C_2v
138	NH₂⁺	Amino cation	¹A₁	C_2v
139	PH₂	Phosphino radical	²B₁	C_2v
140	AsH₂	Arsenic dihydride	²A₁	C_2v
141	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
142	ND₃	Ammonia-d3	¹A₁	C_3v
143	NH₃	Ammonia	¹A₁	C_3v
144	NH₃^-	Ammonia anion	²A₁	C_3v
145	NH₃⁺	ammonia cation	²A₂^"	D_3h
146	PH₃	Phosphine	¹A₁	C_3v
147	PH₃⁺	Phosphine cation	²A₁	C_3v
148	AsH₃	Arsine	¹A₁	C_3v
149	AsH₃⁺	Arsine cation	²A₁	C_3v
150	AsH₄⁺	Arsonium
151	NH₄	Ammonium radical
152	NH₄⁺	ammonium cation	¹A₁	T_d
153	PH₄	Phosphoranyl radical
154	PH₄⁺	phosphonium cation
155	O	Oxygen atom	³S	K_h
156	O⁺	Oxygen atom cation	⁴S	K_h
157	S	Sulfur atom	³P	K_h
158	S	Sulfur atom
159	S^-	Sulfur atom anion	²P	K_h
160	S⁺	Sulfur atom cation	⁴S	K_h
161	Se	Selenium atom	³P	K_h
162	Se^-	Selenium atom anion	²P	K_h
163	Se⁺	Selenium atom cation	⁴S	K_h
164	DO	Hydroxyl-d	²Π	C_∞v
165	OH	Hydroxyl radical	²Π	C_∞v
166	OH^-	hydroxide anion	¹Σ	C_∞v
167	OH⁺	hydoxyl cation	³Σ	C_∞v
168	DS	Mercapto-d	²Π	C_∞v
169	HS	Mercapto radical	²Π	C_∞v
170	HS^-	mercapto anion	¹Σ	C_∞v
171	HS⁺	sulfur monohydride cation	³Σ	C_∞v
172	CrH	Chromium hydride	⁶Σ	C_∞v
173	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
174	HSe	Selenium monohydride	²Π	C_∞v
175	HSe^-	selenium monohydride anion	¹Σ	C_∞v
176	HSe⁺	selenium monohydride cation	³Σ	C_∞v
177	D₂O	Deuterium oxide	¹A₁	C_2v
178	H₂O	Water	¹A₁	C_2v
179	H₂O^-	water anion	²A₁	C_2v
180	H₂O^-	water anion	²A^'	C_s
181	H₂O⁺	water cation	²B₁	C_2v
182	HDO	Water-d1	¹A₁	C_2v
183	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
184	H₂S	Hydrogen sulfide	¹A₁	C_2v
185	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
186	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
187	H₂Se	Hydrogen selenide	¹A₁	C_2v
188	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
189	H₃O⁺	hydronium cation	¹A₁	C_3v
190	H₃S⁺	Sulfonium cation	¹A₁	C_3v
191	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
192	F	Fluorine atom	²P	K_h
193	F^-	Fluorine atom anion	¹S	K_h
194	F⁺	Fluorine atom cation	³S	K_h
195	F⁺	Fluorine atom cation	¹D	K_h
196	Cl	Chlorine atom	²P	K_h
197	Cl^-	Chlorine atom anion	¹S	K_h
198	Cl⁺	Chlorine atom cation	³P	K_h
199	Cl⁺	Chlorine atom cation	¹D	K_h
200	Br	Bromine atom	²P	K_h
201	Br^-	Bromine atom anion	¹S	K_h
202	Br⁺	Bromine atom cation	³P	K_h
203	DF	Hydrofluoric acid-d	¹Σ	C_∞v
204	HF	Hydrogen fluoride	¹Σ	C_∞v
205	HF^-	hydrogen fluoride anion	²Σ	C_∞v
206	HF⁺	hydrogen fluoride cation	²Π	C_∞v
207	DCl	Hydrochloric acid-d	¹Σ	C_∞v
208	HCl	Hydrogen chloride	¹Σ	C_∞v
209	HCl^-	hydrogen chloride anion	²Σ	C_∞v
210	HCl⁺	hydrogen chloride cation	²Π	C_∞v
211	HBr	hydrogen bromide	¹Σ	C_∞v
212	HBr^-	hydrogen bromide anion	²Σ	C_∞v
213	HBr⁺	hydrogen bromide cation	²Π	C_∞v
214	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
215	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
216	Ne	Neon atom	¹S	K_h
217	Ne	Neon atom
218	Ne⁺	Neon atom cation	²P	K_h
219	Ar	Argon atom	¹S	K_h
220	Kr	Krypton atom	¹S	K_h
221	Kr⁺	Krypton cation	²P	K_h
222	HeLi⁺	Helium Lithium cation
223	NeH	neon hydrogen	²Σ	C_∞v
224	ArH⁺	Argon hydride cation	¹Σ	C_∞v
225	KrH⁺	Protonated Krypton	¹Σ	C_∞v
226	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
227	Li₂	Lithium diatomic	¹Σ_g	D_∞v
228	NaLi	lithium sodium	¹Σ	C_∞v
229	Na₂	Sodium diatomic	¹Σ_g	D_∞h
230	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
231	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
232	NaK⁺	Sodium Potassium diatomic cation		1
233	K₂	Potassium diatomic	¹Σ_g	D_∞h
234	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
235	Be₂	Beryllium diatomic	³Π_g	D_∞h
236	BeMg	Beryllium Magnesium	¹Σ	C_∞v
237	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
238	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
239	LiB	Lithium boride	³Π	C_∞v
240	LiAl	Lithium Aluminum
241	NaAl	Sodium aluminum	¹Σ	C_∞v
242	BeB	Beryllium monoboride	²Π	C_∞v
243	B₂	Boron diatomic	³Σ_g	D_∞h
244	B₂	Boron diatomic	¹Σ_g	D_∞h
245	B₂	Boron diatomic	⁵Σ_u	D_∞h
246	B₂⁺	Boron diatomic cation	²Π	D_∞h
247	BAl	Boron Aluminum	³Σ	C_∞v
248	Al₂	Aluminum diatomic	³Σ_g	D_∞h
249	BGa	Boron Gallium	³Σ	C_∞v
250	AlGa	Aluminum Gallium	³Σ	C_∞v
251	AlGa	Aluminum Gallium	¹Σ	C_∞v
252	Ga₂	Gallium diatomic	³P_iu
253	HBBH	Diborane(2)	³Σ_G	D_∞h
254	LiBH₄	Lithium borohydride	¹A₁	C_3v
255	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
256	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
257	B₂H₆	Diborane	¹A_g	D_2h
258	B₂H₆⁺	Diborane cation
259	Al₂H₆	dialane	¹A_G	D_2h
260	Ga₂H₆	digallane	¹A_G	D_2h
261	LiC	Lithium Carbide	⁴Σ	C_∞v
262	BeC	Beryllium Carbide	³Σ^-	C_∞v
263	BeC	Beryllium Carbide
264	CaC	Calcium monocarbide
265	BC	boron monocarbide	⁴Σ^-	C_∞v
266	AlC	Aluminum carbide	⁴Σ	C_∞v
267	BSi	Boron silicide	⁴Σ	C_∞v
268	BSi	Boron silicide	²Σ	C_∞v
269	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
270	C₂	Carbon diatomic	³Σ_g^-
271	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
272	SiC	silicon monocarbide	³Σ	C_∞v
273	SiC	silicon monocarbide	¹Σ	C_∞v
274	Si₂	Silicon diatomic	³Σ_g	D_∞h
275	GeC	Germanium monocarbide	¹Σ	C_∞v
276	SiGe	Silicon Germanium
277	C₂H	Ethynyl radical	²Σ	C_∞v
278	C₂H	Ethynyl radical
279	C₂H^-	Ethynyl anion	¹Σ	C_∞v
280	C₂H₂	Acetylene	¹Σ_g	D_∞h
281	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
282	C₂H₂⁺	acetylene cation
283	CCH₂	vinylidene	¹A₁	C_2v
284	CCH₂	vinylidene	³B₂	C_2v
285	H₂CC^-	vinylidene anion
286	HCCH^-	acetylene anion
287	HCCH^-	acetylene anion
288	Si₂H₂	disilyne
289	Si₂H₂	disilyne
290	Si₂H₂	disilyne
291	Si₂H₂	disilyne
292	CH₃Li	methyl lithium	¹A₁	C_3v
293	CH₂BH	methyleneborane	¹A₁	C_2v
294	C₂H₃	vinyl	²A^'	C_s
295	C₂H₃^-	vinyl anion	¹A^'	C_s
296	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
297	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
298	C₂H₄	Ethylene	¹A_g	D_2h
299	C₂H₄^-	Ethylene anion	²A_g	C_2h
300	C₂H₄⁺	Ethylene cation	²B₃	D₂
301	Si₂H₄	Disilene
302	Si₂H₄	Disilene
303	Si₂H₄	Disilene
304	CH₃BH₂	methylborane	¹A^'	C_s
305	C₂H₅	Ethyl radical	²A^'	C_s
306	C₂H₅^-	Ethyl anion	¹A^'	C_s
307	C₂H₆	Ethane	¹A_1g	D_3d
308	C₂H₆	Ethane	¹A₁^'	D_3h
309	CH₃SiH₃	methyl silane	¹A₁	C₃
310	Si₂H₆	disilane	¹E_u	D_3d
311	LiN	Lithium Nitride	³Σ	C_∞v
312	LiP	Lithium monophosphide
313	LiP	Lithium monophosphide
314	BeN	Beryllium mononitride	⁴Σ	C_∞v
315	BeN	Beryllium mononitride	²Π	C_∞v
316	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
317	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
318	MgN	Magnesium Nitride
319	MgN	Magnesium Nitride
320	BP	Boron monophosphide	³Π	C_∞v
321	BP	Boron monophosphide	¹Σ	C_∞v
322	AlP	Aluminum monophosphide	³Σ	C_∞v
323	AlP	Aluminum monophosphide	³Π	C_∞v
324	AlP	Aluminum monophosphide	¹Σ	C_∞v
325	GaN	Gallium mononitride	³Π	C_∞v
326	GaN	Gallium mononitride	¹Σ	C_∞v
327	GaP	Gallium monophosphide	³Σ	C_∞v
328	GaP	Gallium monophosphide	¹Σ	C_∞v
329	GaAs	Gallium arsenide	³Π
330	GaAs	Gallium arsenide	¹Σ
331	BN	boron nitride	³Π	C_∞v
332	BN	boron nitride	¹Σ	C_∞v
333	AlN	Aluminum nitride	³Π_i	C_∞v
334	CN	Cyano radical	²Σ	C_∞v
335	CN^-	cyanide anion	¹Σ	C_∞v
336	CP	Carbon monophosphide	²Σ	C_∞v
337	SiN	Silicon nitride	²Σ	C_∞v
338	SiP	Silicon monophosphide	²Π	C_∞v
339	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
340	N₂	Nitrogen diatomic
341	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
342	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
343	PN	Phosphorus mononitride	¹Σ	C_∞v
344	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
345	AsN	Arsenic mononitride	¹Σ	C_∞v
346	AsP	Arsenic monophosphide	¹Σ	C_∞v
347	HNC	hydrogen isocyanide	¹Σ	C_∞v
348	HCN	Hydrogen cyanide	¹Σ	C_∞v
349	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
350	HNC⁺	hydrogen isocyanide cation
351	HCP	Phosphaethyne	¹Σ	C_∞v
352	HCP⁺	Phosphaethyne cation
353	NNH	Dinitrogen monohydride	²A^'	C_s
354	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
355	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
356	LiNH₂	lithium amide
357	HBNH	Boranimine	¹Σ	C_∞v
358	CNH₂	Aminomethylidyne radical	²B₂	C_2v
359	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
360	HCNH	methyleneazane	²A^'	CS cis
361	HCNH	methyleneazane	²A^'	CS trans
362	H₂NN	Isodiazene
363	N₂H₂	(E)-diazene	¹A_g	C_2h
364	N₂H₂	(Z)-Diazene	¹A₁	C_2v
365	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
366	CH₂NH	Methanimine	¹A^'	C_s
367	CH₂NH⁺	Methanimine cation
368	CHNH₂	aminomethylene
369	CHNH₂⁺	Aminocarbene cation
370	CH₂PH	Phosphaethene	¹A^'	C_s
371	BH₂NH₂	Boranamine
372	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
373	N₂H₄	Hydrazine	¹A	C₂
374	N₂H₄⁺	hydrazine cation	²A_G	C_2h
375	P₂H₄	Diphosphine	¹A	C₂
376	CH₃NH₂	methyl amine	¹A^'	C_s
377	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
378	CH₃PH₂	Methyl phosphine	¹A^'	C_s
379	SiH₃NH₂	Silane, amino
380	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
381	BH₃PH₃	borane phosphine
382	BH₃NH₃	borane ammonia	¹A₁	C_3v
383	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
384	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
385	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
386	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
387	N₂H₇⁺	ammonia ammonium dimer
388	LiO	lithium oxide	²Σ	C_∞v
389	LiS	Lithium monosulfide	²Π	C_∞v
390	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
391	NaO	sodium monoxide	²Σ	C_∞v
392	KO	Potassium monoxide	²Σ	C_∞v
393	KO⁺	Potassium monoxide cation	³Σ	C_∞v
394	NaS	Sodium sulfide	²Π	C_∞v
395	CuO	Copper Monoxide	²Π	C_∞v
396	LiSe	Lithium monoselenide
397	BeO	beryllium oxide	¹Σ	C_∞v
398	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
399	BeS	beryllium sulfide	¹Σ	C_∞v
400	MgO	magnesium oxide	¹Σ⁺	C_∞v
401	CaO	Calcium monoxide	¹Σ	C_∞v
402	MgS	magnesium sulfide	¹Σ	C_∞v
403	CaS	Calcium sulfide	¹Σ	C_∞v
404	BO	boron monoxide	²Σ	C_∞v
405	AlO	Aluminum monoxide	²Σ	C_∞v
406	BS	boron sulfide	²Σ	C_∞v
407	AlS	Aluminum sulfide	²Σ	C_∞v
408	ScO	Scandium monoxide	²Σ	C_∞v
409	GaO	Gallium monoxide	²Σ	C_∞v
410	GaS	Gallium monosulfide
411	CO	Carbon monoxide	¹Σ	C_∞v
412	CO^-	carbon monoxide anion	²Π	C_∞v
413	CO⁺	carbon monoxide cation	²Σ	C_∞v
414	CS	carbon monosulfide	¹Σ	C_∞v
415	SiO	Silicon monoxide	¹Σ	C_∞v
416	SiS	silicon monosulfide	¹Σ	C_∞v
417	TiO	Titanium monoxide	³Δ	C_∞v
418	CSe	Carbon monoselenide	¹Σ	C_∞v
419	GeO	Germanium monoxide	¹Σ	C_∞v
420	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
421	GeS	Germanium monosulfide	¹Σ	C_∞v
422	SiSe	Silicon Monoselenide
423	SiSe⁺	Silicon Monoselenide cation
424	GeSe	Germanium monoselenide
425	NO	Nitric oxide	²Π	C_∞v
426	NO^-	nitric oxide anion	³Σ	C_∞v
427	NO⁺	nitric oxide cation	¹Σ	C_∞v
428	NS	Mononitrogen monosulfide	²Π	C_∞v
429	NS^-	nitrogen sulfide anion	³Σ	C_∞v
430	PO	Phosphorus monoxide	²Π	C_∞v
431	PS	phosphorus sulfide	²Σ	C_∞v
432	VO	Vanadium monoxide	⁴Σ^-
433	NSe	Nitrogen monoselenide	²Π	C_∞v
434	AsS	Arsenic monosulfide	²Π	C_∞v
435	PSe	Phosphorus monoselenide	²Π	C_∞v
436	AsSe	Arsenic monoselenide	²Π	C_∞v
437	O₂	Oxygen diatomic	³Σ_g	D_∞h
438	O₂	Oxygen diatomic	¹Δ_g	D_∞h
439	O₂^-	oxygen diatomic anion	²Π	D_∞h
440	O₂^--	dioxygen dianion
441	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
442	SO	Sulfur monoxide	³Σ	C_∞v
443	SO	Sulfur monoxide	¹Σ	C_∞v
444	SO⁺	sulfur monoxide cation	²Π	C_∞v
445	S₂	Sulfur diatomic	³Σ_g	D_∞h
446	SeO	Selenium monoxide	³Σ	C_∞v
447	Se₂	Selenium diatomic	³Σ_g	D_∞h
448	LiOH	lithium hydroxide	¹Σ	C_∞v
449	NaOH	sodium hydroxide	¹Σ	C_∞v
450	KOH	Potassium hydroxide	¹Σ	C_∞v
451	BeOH	beryllium monohydroxide	²A^'	C_s
452	BeOH	beryllium monohydroxide	²Σ	C_∞v
453	MgOH	magnesium hydroxide	²A^'	C_s
454	HBO	Boron hydride oxide	¹Σ	C_∞v
455	HBS	hydrogen boron sulfide	¹Σ	C_∞v
456	COH	Hydroxymethylidyne
457	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
458	HCO	Formyl radical	²A^'	C_s
459	HCO^-	formyl anion	¹A^'	C_s
460	HCO⁺	Formyl cation	¹Σ	C_∞v
461	HCS	Thioformyl radical	²A^'	C_s
462	HNO	Nitrosyl hydride	¹A^'	C_s
463	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
464	NOH	Hydroxyimidogen	³A^"	C_s
465	NOH⁺	O-protonated nitric oxide	²A^'	C_s
466	HO₂	Hydroperoxy radical	²A^"	C_s
467	HO₂⁺	Hydroperoxy cation	³A^"	C_s
468	HSO⁺	Sulfur Monoxide, S-protonated
469	SOH	Sulfur Hydroxide
470	SOH⁺	Sulfur Monoxide, protonated
471	HS₂	Thiosulfeno radical	²A^"	C_s
472	H₂CO	Formaldehyde	¹A₁	C_2v
473	H₂CO^-	formaldehyde anion	²A^'	C_s
474	H₂CO^-	formaldehyde anion
475	H₂CO⁺	formaldehyde cation	²B₂	C_2v
476	HOCH	hydroxycarbene	¹A^'	CS trans
477	HOCH	hydroxycarbene	¹A^'	CS cis
478	H₂CS	Thioformaldehyde	¹A₁	C_2v
479	H₂CS^-	thioformaldehyde anion
480	H₂CS^-	thioformaldehyde anion
481	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
482	H₂CSe	Selenoformaldehyde
483	H₂NO	nitroxide	²B₁	C_2v
484	H₂NO	nitroxide	²A^'	C_s
485	H₂O₂	Hydrogen peroxide	¹A	C₂
486	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
487	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
488	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
489	H₂OO	water oxide
490	HOSH	hydrogen thioperoxide
491	H₂S₂	Disulfane	¹A	C₂
492	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
493	H₂Se₂	hydrogen diselenide
494	CH₂OH	Hydroxymethyl radical	²A	C₁
495	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
496	CH₃O	Methoxy radical	²A^'	C₁
497	CH₃O^-	methoxy anion	¹A₁	C_3v
498	CH₃O⁺	Methoxy cation	³A₁	C_3v
499	CH₃S	thiomethoxy	²A^'	C_3v
500	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
501	NH₂OH	hydroxylamine	¹A^'	C_s
502	NH₂OH⁺	Hydroxylamine cation
503	NH₃O	Ammonia Oxide	¹A₁	C_3v
504	H₂POH	Phosphinous acid	¹A₁^'	CS trans
505	H₂POH	Phosphinous acid	¹A₁^'	CS cis
506	H₃PO	Phosphine oxide	¹A₁	C_3v
507	NH₂SH	Thiohydroxylamine
508	NH₂SH	Thiohydroxylamine
509	NH₃S	sulfidoazane
510	CH₃OH	Methyl alcohol	¹A^'	C_s
511	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
512	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
513	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
514	CH₃OH⁺	Methyl alcohol cation	²A	C₁
515	CH₃SH	Methanethiol	¹A^'	C_s
516	CH₃SH⁺	Methanethiol cation	²A^"	C_s
517	SiH₃OH	silanol
518	CH₃SeH	Methane selenol	¹A^'	C_s
519	NH₂OH₂⁺	protonated hydroxylamine
520	NH₃OH⁺	N-protonated hydroxylamine
521	H₂OH₂O	water dimer	¹A^'	C_s
522	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
523	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
524	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
525	LiF	lithium fluoride	¹Σ	C_∞v
526	LiCl	lithium chloride	¹Σ	C_∞v
527	NaF	sodium fluoride	¹Σ	C_∞v
528	NaF⁺	sodium fluoride cation	²Σ	C_∞v
529	KF	Potassium Fluoride	¹Σ	C_∞v
530	NaCl	Sodium Chloride	¹Σ	C_∞v
531	KCl	Potassium Chloride	¹Σ	C_∞v
532	CuF	Copper monofluoride	¹Σ	C_∞v
533	LiBr	Lithium Bromide	¹Σ	C_∞v
534	CuCl	Copper monochloride	¹Σ	C_∞v
535	NaBr	Sodium Bromide	¹Σ	C_∞v
536	KBr	Potassium Bromide	¹Σ	C_∞v
537	LiF⁺	lithium fluoride cation	²Π	C_∞v
538	BeF	Beryllium monofluoride	²Σ	C_∞v
539	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
540	BeCl	beryllium monochloride	²Σ	C_∞v
541	MgF	Magnesium monofluoride	²Σ	C_∞v
542	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
543	MgCl	magnesium monochloride	²Σ	C_∞v
544	TiCl	Titanium Monochloride	⁴Σ	C_∞v
545	ZnF	Zinc monofluoride	²Σ	C_∞v
546	CaBr	Calcium monobromide
547	BF	Boron monofluoride	¹Σ	C_∞v
548	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
549	BCl	boron monochloride	¹Σ	C_∞v
550	AlCl	Aluminum monochloride	¹Σ	C_∞v
551	ScF	Scandium monofluoride	¹Σ	C_∞v
552	BBr	Boron monobromide	¹Σ	C_∞v
553	GaF	Gallium monofluoride	¹Σ	C_∞v
554	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
555	AlBr	Aluminum monobromide
556	GaCl	Gallium monochloride	¹Σ_G	C_∞v
557	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
558	GaBr	Gallium monobromide
559	CF	Fluoromethylidyne	²Π	C_∞v
560	CCl	carbon monochloride	²Π	C_∞v
561	SiF	silicon monofluoride	²Π	C_∞v
562	SiF^-	silicon monofluoride anion	³Σ	C_∞v
563	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
564	SiCl	Clorosilylidyne	²Π	C_∞v
565	CBr	Carbon monobromide	²Π	C_∞v
566	GeF	Germanium monofluoride	²Π	C_∞v
567	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
568	GeCl	Germanium monochloride	²Π	C_∞v
569	GeCl⁺	Germanium monochloride cation
570	SiBr	Silicon monobromide	²Π	C_∞v
571	SiBr⁺	Silicon monobromide cation
572	NF	nitrogen fluoride	³Σ	C_∞v
573	NCl	nitrogen monochloride	³Σ	C_∞v
574	PF	phosphorus monofluoride	³Σ	C_∞v
575	PCl	phosphorus chloride	³Σ	C_∞v
576	AsF	Arsenic monofluoride	³Σ	C_∞v
577	AsF	Arsenic monofluoride	¹Δ	C_∞v
578	NBr	nitrogen monobromide	³Σ^-	C_∞v
579	AsCl	Arsenic monochloride	³Σ	C_∞v
580	PBr	Phosphorus monobromide
581	FO	Oxygen monofluoride	²Π	C_∞v
582	ClO	Monochlorine monoxide	²Π	C_∞v
583	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
584	SF	Monosulfur monofluoride	²Π	C_∞v
585	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
586	SCl	sulfur monochloride	²Π	C_∞v
587	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
588	BrO	Bromine monoxide	²Π	C_∞v
589	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
590	BrO⁺	Bromine monoxide cation
591	SeF	Selenium monofluoride	²Π	C_∞v
592	SBr	Sulfur monobromide radical
593	SBr⁺	Sulfur monobromide cation
594	SeCl	Selenium monochloride	²Π	C_∞v
595	SeBr	Selenium monobromide
596	BrCl	Bromine monochloride	¹Σ	C_∞v
597	F₂	Fluorine diatomic	¹Σ_g	D_∞h
598	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
599	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
600	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
601	ClF⁺	clorine monofluoride cation	²Π	C_∞v
602	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
603	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
604	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
605	BrF	Bromine monofluoride	¹Σ	C_∞v
606	Br₂	Bromine diatomic	¹Σ_g	D_∞h
607	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
608	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
609	HCF	Fluoromethylene	¹A^'	C_s
610	HCF	Fluoromethylene	³A^"	C_s
611	HCCl	Chloromethylene	¹A^'	C_s
612	HCCl	Chloromethylene	³A^"	C_s
613	HSiF	fluorosilylene
614	HSiCl	Chlorosilylene
615	HSiBr	monobromosilylene
616	HOF	Hypofluorous acid	¹A^'	C_s
617	DOCl	Hypochlorous acid-d	¹A^'	C_s
618	HOCl	hypochlorous acid	¹A^'	C_s
619	HOCl⁺	hypochlorous acid cation
620	HOBr	Hypobromous acid	¹A^'	C_s
621	HOBr⁺	Hypobromous acid cation	²A^"	C_s
622	F₂H⁺	Fluorine, protonated	¹A^'	C_s
623	ClFH⁺	Chlorine fluoride, F-protonated
624	FClH⁺	Chlorine fluoride, Cl-protonated
625	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
626	CH₂Br	bromomethyl radical
627	CH₂F	fluoromethyl radical	²A	C_s
628	CH₂F⁺	fluoromethyl cation
629	CH₂Cl⁺	chloromethyl cation
630	CH₂Cl	chloromethyl radical	²A^'	C_s
631	CH₂Cl	chloromethyl radical	²B₁	C_2v
632	NH₂Cl	chloramine	¹A^'	C_s
633	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
634	CH₃F⁺	methyl fluoride cation
635	CD₃F	methylfluoride-d3	¹A₁	C_3v
636	CH₃F	Methyl fluoride	¹A₁	C_3v
637	CD₃Cl	methyl chloride d3	¹A₁	C_3v
638	CH₃Cl	Methyl chloride	¹A₁	C_3v
639	CH₃Cl⁺	Methyl chloride cation
640	SiH₃F	monofluorosilane	¹A₁	C_3v
641	SiH₃Cl	chlorosilane	¹A₁	C₁
642	CH₃Br	methyl bromide	¹A₁	C_3v
643	GeH₃F	monofluorogermane
644	GeH₃Cl	monochlorogermane
645	SiH₃Br	bromosilane	¹A₁	C_3v
646	NH₃Cl⁺	protonated monochloroammonia
647	CH₃ClH⁺	methyl chloride, protonated
648	NH₄Cl	Ammonium chloride
649	LiNe⁺	Lithium Neon cation
650	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
651	Ar₂	Argon diatomic	¹S_g	D_∞h
652	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
653	Li₃	Lithium trimer	²B₂	C_2v
654	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
655	C₃	carbon trimer	¹Σ_g	D_∞h
656	C₃	carbon trimer	¹A₁	C_2v
657	SiC₂	Silicon dicarbide
658	C₃H₃	cyclopropenyl radical	²A^'	C_s
659	C₃H₃	Propargyl radical	²B₁	C_s
660	C₃H₄	cyclopropene	¹A₁	C_2v
661	CH₂CCH₂	allene	¹A₁	D_2d
662	CH₃CCH	propyne	¹A^'	C_3v
663	C₃H₅	Allyl radical	²A₂	C_2v
664	CH₃CHCH	1-propenyl radical	²A^'	C_s
665	C₃H₆	Cyclopropane	¹A₁^'	D_3h
666	CH₂CHCH₃	Propene	¹A^'	C_s
667	C₃H₇	n-Propyl radical	²A^"	C₁
668	C₃H₇⁺	cyclopropane, protonated
669	CH₃CHCH₃	Isopropyl radical	²A	C₂
670	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
671	C₃H₈	Propane	¹A₁	C_2v
672	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
673	Si₃H₈	trisilane
674	LiCN	lithium cyanide	¹Σ	C*V LiCN
675	LiCN	lithium cyanide	¹A^'	C_s
676	LiCN	lithium cyanide	¹Σ	C*V LiNC
677	NaCN	Sodium Cyanide	¹Σ	C_∞v
678	NaCN	Sodium Cyanide	¹A	C_s
679	NaCN	Sodium Cyanide	¹Σ	C_∞v
680	KCN	Potassium cyanide	¹Σ	C_∞v
681	KCN	Potassium cyanide	¹Σ	C_∞v
682	KCN	Potassium cyanide	¹A^'	C_s
683	ZnCN	Zinc monocyanide	²Σ	C_∞v
684	ZnNC	Zinc isocyanide	²Σ	C_∞v
685	AlCN	Aluminum monocyanide
686	AlNC	Aluminum isocyanide
687	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
688	CNN	Diazocarbene
689	NCN	Cyanoimidogen	³Σ_g	D_∞h
690	NCN	Cyanoimidogen	¹Σ_g	D_∞h
691	N₃	azide radical	²Π_g	D_∞h
692	N₃⁺	azide cation	³Σ_g	D_∞h
693	N₃⁺	azide cation	³Σ	C_∞v
694	HCCN	cyanomethylene	³A^"	C_s
695	HCCN	cyanomethylene	³Σ	C_∞v
696	HCCN	cyanomethylene
697	HN₃	hydrogen azide	¹A^'	C_s
698	HN₃⁺	Hydrazoic acid cation
699	HNCNH	diiminomethane	¹A	C₂
700	CH₂N₂	diazirine	¹A₁	C_2v
701	CH₂NN	diazomethane	¹A₁	C_2v
702	NH₂CN	cyanamide	¹A^'	C_s
703	NH₂CN	cyanamide	¹A₁	C_2v
704	HNNNH⁺	1,2-Triazadienium
705	NH₂NN⁺	hydrazoic acid, protonated
706	CH₃CN	Acetonitrile	¹A₁	C_3v
707	CH₃CN^-	acetonitrile anion	²E	C_3v
708	CH₃CN^-	acetonitrile anion	²A^'	C_s
709	CHNCH₂	2H-Azirine
710	CHNHCH	1H-Azirine
711	H₂CCNH	Ethenimine
712	H₂CNCH	methyleneaminomethylene
713	HCCNH₂	Ethynamine
714	HCNCH₂⁺	2H-Azirine cation
715	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
716	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
717	NH₂CNH⁺	cyanamide, cn protonated
718	NH₃CN⁺	cyanamide, amine protonated
719	CH₂CHNH	vinylazine	²A^"	CS cis
720	CH₂CHNH	vinylazine	²A^"	CS trans
721	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
722	NHCHNH₂	aminomethanimine	¹A	C₁
723	C₂H₅N	Aziridine	¹A^'	C₁
724	CH₃CHNH	ethanimine	¹A^'	CS NH down
725	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
726	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
727	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
728	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
729	CH₃CH₂NH₂	Ethylamine
730	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
731	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
732	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
733	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
734	Li₂O	dilithium oxide	¹Σ_g	D_∞h
735	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
736	Li₂S	dilithium sulfide	¹A₁	C_2v
737	Na₂O	disodium monoxide	¹Σ_g	Linear
738	Na₂O	disodium monoxide	¹A₁	C_2v
739	Na₂S	Sodium sulfide
740	Na₂S	Sodium sulfide
741	LiO₂	Lithium dioxide
742	NaO₂	Sodium superoxide
743	CCO	Dicarbon monoxide	³Σ	C_∞v
744	CCO	Dicarbon monoxide	¹Π	C_∞v
745	NCO	isocyanato radical	²Π	C_∞v
746	BO₂	Boron dioxide	²A^'	D_∞h
747	N₂O	Nitrous oxide	¹Σ	C_∞v
748	N₂O^-	Nitrous oxide anion	²A^'	C_s
749	NNS	Nitrogen sulfide	¹Σ	C_∞v
750	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
751	CO₂	Carbon dioxide	¹Σ_g	D_∞h
752	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
753	OCS	Carbonyl sulfide	¹Σ	C_∞v
754	SiO₂	silicon dioxide	¹Σ_g	D_∞h
755	CS₂	Carbon disulfide	¹Σ_g	D_∞h
756	CS₂^-	Carbon disulfide anion	²A₁	C_2v
757	TiO₂	Titanium dioxide	¹A₁	C_2v
758	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
759	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
760	OCSe	Carbonyl selenide	¹Σ	C_∞v
761	SCSe	Carbon sulfide selenide
762	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
763	CSe₂	Carbon diselenide	¹A₁	D_∞h
764	NO₂	Nitrogen dioxide	²A₁	C_2v
765	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
766	NSO	sulfinyl amidogen
767	PO₂	Phosphorus dioxide	²A₁	C_2v
768	SNO	Nitrogen oxide sulfide
769	AsO₂	Aresenic dioxide	²A₁	C_2v
770	O₃	Ozone	¹A₁	C_s
771	SO₂	Sulfur dioxide	¹A₁	C_2v
772	SSO	Disulfur monoxide	¹A^'	C_s
773	S₃	Sulfur trimer	¹A₁	C_2v
774	S₃	Sulfur trimer
775	S₃⁺	Sulfur trimer cation	²B₂	C_2v
776	SeO₂	Selenium dioxide	¹A₁	C_2v
777	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
778	HCCO	ketenyl radical	²Π	C_∞v
779	HCCO	ketenyl radical	²A^"	C_s
780	HCNO	fulminic acid	¹Σ	C_∞v
781	HCNO	fulminic acid	¹A^'	C_s
782	HNCO	Isocyanic acid	¹A^'	C_s
783	HOCN	cyanic acid	¹A^'	C_s
784	HNCS	Isothiocyanic acid
785	HNCS	Isothiocyanic acid
786	HSCN	thiocyanic acid	¹A^'	C_s
787	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
788	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
789	HCOO	formate neutral radical	²A^'	C_s
790	HOCO	Hydrocarboxyl radical	¹A^'	cis
791	HOCO	Hydrocarboxyl radical	¹A^'	trans
792	HNO₂	Nitrous acid	¹A^'	C_s
793	O₃H⁺	protonated ozone	¹A^'	C_s
794	O₃H⁺	protonated ozone
795	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
796	C₂H₂O	Oxirene	¹A₁	C_2v
797	CH₂CO	Ketene	¹A₁	C_2v
798	HCCOH	ethynol	¹A^'	C_s
799	CH₂CS	Thioketene
800	Be(OH)₂	Beryllium hydroxide
801	Be(OH)₂	Beryllium hydroxide
802	Be(OH)₂	Beryllium hydroxide
803	NH₂NO	Nitrosamide	¹A	C₁
804	CH₂O₂	Dioxirane	¹A₁	C_2v
805	H₂COO	Dioxymethyl radical	²A^'	C_s
806	H₂COO⁺	dioxymethyl cation	²A^'	C_s
807	HCOOH	Formic acid	¹A^'	C_s
808	HCOOH	Formic acid
809	H₂O₃	Hydrogen trioxide	¹A	C₂
810	HSSSH	trisulfane	¹A^'	C_s
811	NaOCH₃	Sodium methoxide	¹A₁	C_3v
812	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
813	BH₃CO	Borane carbonyl	¹A₁	C_3v
814	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
815	CH₂COH⁺	ketene, protonated
816	CH₃CO	Acetyl radical	²A^'	C_s
817	CH₂NOH	formaldoxime	¹A^'	C_s
818	CH₃NO	nitrosomethane	¹A^'	C_s
819	CHONH₂	formamide	¹A^'	Planar
820	CHONH₂	formamide	¹A	Non-Planar
821	CNOH₃	1,2-oxaziridine	¹A	C₁
822	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
823	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
824	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
825	CHSNH₂	thioformamide
826	NHCHSH	Methanimidothioic acid
827	CH₃OO	methylperoxy radical	²A^"	C_s
828	C₂H₄O	Ethylene oxide	¹A₁	C_2v
829	C₂H₄O⁺	ethylene oxide cation
830	CH₂CHOH	ethenol	¹A^'	C_s
831	CH₃CHO	Acetaldehyde	¹A^'	C_s
832	CH₃CHO⁺	acetaldehyde cation
833	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
834	C₂H₄S	Thiirane	¹A₁	C_2v
835	CH₂CHSH	Ethenethiol
836	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
837	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
838	NH₂CHOH⁺	Formamide, O-protonated
839	CH₂(OH)₂	methanediol	¹A	C₂
840	CH₃OOH	Methyl peroxide	¹A	C₁
841	CH₃SSH	Hydrogen methyl disulfide
842	HSCH₂SH	Methanedithiol
843	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
844	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
845	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
846	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
847	NH₂CH₂OH	aminomethanol
848	CH₃CH₂OH	Ethanol	¹A^'	C_s
849	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
850	CH₃CH₂SH	ethanethiol	¹A^'	C_s
851	CH₃CH₂SH	ethanethiol	¹A	C₁
852	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
853	CH₃SCH₃⁺	dimethyl sulfide cation
854	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
855	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
856	H₂OCH₃OH	water methanol dimer	¹A	C₁
857	CuF₂	Copper difluoride	²Π_g	D_∞h
858	CNF	iso cyanogen fluoride	¹Σ	C_∞v
859	FCN	Cyanogen fluoride	¹Σ	C_∞v
860	ClCN	chlorocyanogen	¹Σ	C_∞v
861	BrCN	Cyanogen bromide	¹Σ	C_∞v
862	FBO	Boron monofluoride monoxide
863	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
864	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
865	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
866	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
867	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
868	BeBr₂	Beryllium bromide
869	CaBr₂	Calcium dibromide
870	FCO	Carbonyl fluoride	²A^'	C_s
871	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
872	ClCO	carbonyl monochloride	²A^'	C_s
873	BF₂	Boron difluoride radical	²A₁	C_2v
874	FNO	Nitrosyl fluoride	¹A^'	C_s
875	ClNO	Nitrosyl chloride	¹A^'	C_s
876	FNS	Thionitrosyl fluoride	¹A^'	C_s
877	FSN	Thiazyl fluoride	¹A^'	C_s
878	OPCl	Phosphorus oxychloride
879	CF₂	Difluoromethylene	¹A₁	D_∞h
880	CFCl	chlorofluoromethylene	¹A^'	C_s
881	SiF₂	Silicon difluoride	¹A₁	C_2v
882	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
883	CCl₂	dichloromethylene	¹A₁	C_2v
884	SiCl₂	Dichlorosilylene	¹A₁	C_2v
885	GeF₂	Germanium difluoride	¹A₁	C_2v
886	GeCl₂	Germanium dichloride	¹A₁	C_2v
887	CBr₂	dibromomethylene	¹A₁	C_2v
888	CBr₂	dibromomethylene	³B₁	C_2v
889	FOO	Dioxygen monofluoride radical	²A^"	C_s
890	FOO⁺	Fluorine dioxide cation
891	ClOO	chloroperoxy radical	²A^"	C_s
892	OClO	Chlorine dioxide	²B₁	D_∞h
893	OClO^-	Chlorine dioxide anion	¹A^'	C_s
894	ClSO	Sulfur chloride oxide	²A^"	C_s
895	ClS₂	Sulfur chloride	²A^"	C_s
896	BrOO	Bromine dioxide
897	OBrO	Bromine dioxide radical	²B₁	C_2v
898	NF₂	Difluoroamino radical	²B₁	C_2v
899	PF₂	Phosphorus difluoride
900	PF₂⁺	Phosphorus difluoride cation
901	FClO	chlorosyl fluoride	¹A^'	C_s
902	F₂O	Difluorine monoxide	¹A₁	C_2v
903	ClOF	Chlorine hypofluorite	¹A^'	C_s
904	SF₂	sulfur difluoride	¹A₁	C_2v
905	SF₂^-	sulfur difluoride anion	²A^'	C_s
906	SF₂^-	sulfur difluoride anion	²Π	D_∞h
907	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
908	SCl₂	Sulfur dichloride	¹A₁	C_2v
909	SeF₂	Selenium difluoride
910	SeCl₂	Selenium Dichloride
911	SBr₂	Sulfur dibromide
912	SeBr₂	Selenium dibromide
913	F₃^-	trifluoride anion	¹Σ_g	D_∞h
914	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
915	Br₃^-	tribromide anion
916	SFCl	Sulfur chloride fluoride
917	HCCF	Fluoroacetylene	¹Σ	C_∞v
918	HCCCl	Chloroacetylene	¹Σ	C_∞v
919	HCCBr	bromoacetylene	¹Σ	C_∞v
920	HFCO	formyl fluoride	¹A^'	C_s
921	HFCO⁺	formyl fluoride cation	²A^'	C_s
922	BHF₂	Difluoroborane	¹A₁	C_2v
923	BHCl₂	Borane, dichloro-	¹A₁	C_2v
924	CHCl₂	dichloromethyl radical	²B₁	C_2v
925	CHCl₂	dichloromethyl radical	²A^'	C_s
926	CHF₂	difluoromethyl radical	²A	C_s
927	CHF₂⁺	difluoromethyl cation
928	CHFCl	Chlorofluoromethyl radical
929	CHFCl⁺	Chlorofluoromethyl cation
930	CHCl₂⁺	dichloromethyl cation
931	CHBr₂	dibromomethyl radical
932	NHF₂	difluoramine
933	NHCl₂	dichloroamine
934	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
935	CH₂FCl	fluorochloromethane	¹A^'	C_s
936	SiH₂F₂	difluorosilane
937	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
938	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
939	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
940	CH₂Br₂	dibromomethane	¹A₁	C_2v
941	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
942	CH₃MgBr	Methyl Magnesium Bromide
943	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
944	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
945	C₂H₃Br	vinyl bromide	¹A^'	C_s
946	CH₂FOH	fluoromethanol
947	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
948	CHClCH₃	1-chloroethyl radical	²A	C₁
949	C₂H₅F	fluoroethane	¹A^'	C_s
950	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
951	C₂H₅Br	Ethyl bromide	¹A^'	C_s
952	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
953	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
954	C₄	Carbon tetramer	³Σ_g	D_∞h
955	C₄	Carbon tetramer
956	C₄H₂	Diacetylene	¹Σ_g	D_∞h
957	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
958	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
959	C₄H₄	cyclobutadiene	¹A_g	D_2h
960	C₄H₄	Tetrahedrane
961	H₂CCCCH₂	Butatriene	¹A_g	D_2h
962	C₄H₆	1-Methylcyclopropene	¹A	C₁
963	C₄H₆	Cyclobutene	¹A₁	C_2v
964	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
965	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
966	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
967	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
968	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
969	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
970	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
971	C₄H₈	methylcyclopropane	¹A^'	C_s
972	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
973	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
974	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
975	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
976	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
977	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
978	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
979	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
980	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
981	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
982	Li₃N	trilithium nitride	¹A^'	D_3h
983	Li₃N	trilithium nitride	¹A₁	C_3v
984	C₂N₂	Cyanogen	¹Σ_g	D_∞h
985	P₄	Phosphorus tetramer	¹A₁	T_d
986	As₄	Arsenic tetramer	¹A₁	T_d
987	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
988	H₂CNCN	cyanamide, methylene
989	HNCCNH	Ethenediimine
990	C₃H₃N	acrylonitrile	¹A^'	C_s
991	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
992	CH₃N₃	methyl azide	¹A^'	C_s
993	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
994	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
995	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
996	C₂H₅CN	ethyl cyanide	¹A^'	C_s
997	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
998	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
999	H₂NCHCHNH₂	diaminoethylene
1000	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1001	CH₇N₃	triaminomethane
1002	C₄H₈	cyclobutane	¹A₁	D_2d
1003	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1004	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1005	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1006	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1007	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1008	N(SiH₃)₃	trisilylamine
1009	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1010	(CH₃)₃NH⁺	protonated trimethyl amine
1011	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1012	K₂O₂	dipotassium dioxide
1013	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1014	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1015	ONNO	NO dimer	¹A_g	trans C2H
1016	ONNO	NO dimer	¹A₁	cis C2V
1017	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1018	CS₃^--	Carbonotrithioate
1019	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1020	NO₃^-	nitrate anion	¹A₁^'	D_3h
1021	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1022	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1023	SO₃^--	Sulfate dianion
1024	SeO₃	selenium trioxide	¹A₁^'	D_3h
1025	S₄	Sulfur tetramer
1026	S₄	Sulfur tetramer
1027	S₄	Sulfur tetramer
1028	HNO₃	Nitric acid	¹A^'	C_s
1029	NH₂NO₂	nitramide	¹A^'	C_s
1030	C₃H₂O	Propadienal
1031	C₃H₂O	Propadienal
1032	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1033	H₂SO₃	Sulfurous acid	¹A^'	C_s
1034	C₂H₃NO	Nitrosoethylene
1035	CH₃NCO	methylisocyante
1036	HOCH₂CN	cyanomethanol
1037	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1038	CH₃ONO	Methyl nitrite	¹A^'	C₁
1039	NH₂COOH	Carbamic acid	¹A^'	C_s
1040	NH₂COOH	Carbamic acid	¹A	C₁
1041	H₃AlO₃	Aluminum hydroxide
1042	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1043	C₃H₄O	Methylketene	¹A^'	C_s
1044	CH₂CHCHO	Acrolein	¹A^'	C_s
1045	CH₂CHCHO	Acrolein
1046	NH₂CONH₂	Urea	¹A	C₂
1047	NH₂CONH₂	Urea	¹A^'	C_s
1048	NH₂CONH₂	Urea	¹A₁	C_2v
1049	NH₂CSNH₂	Thiourea	¹A	C₂
1050	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1051	CH₃COOH	Acetic acid	¹A^'	C_s
1052	CH₃OCHO	methyl formate	¹A^'	C_s
1053	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1054	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1055	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1056	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1057	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1058	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1059	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1060	CH₂C(OH)NH₂	1-amino vinyl alchohol
1061	CH₃C(OH)=NH	Ethaninidic acid
1062	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1063	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1064	CH₃CONH₂	Acetamide	¹A^'	C₁
1065	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1066	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1067	CH₃CSNH₂	Ethanethioamide
1068	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1069	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1070	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1071	C₃H₅OH	Cyclopropanol	¹A	C₁
1072	C₃H₆O	2-Propen-1-ol	¹A	C₁
1073	C₃H₆O	Acetone enol	¹A^'	C_s
1074	C₃H₆O	Oxetane	¹A₁	C_2v
1075	C₃H₆O	Oxetane	¹A^'	C_s
1076	C₃H₆O	Propylene oxide	¹A	C₁
1077	CH₃CH₂CHO	Propanal	¹A^'	C_s
1078	CH₃COCH₃	Acetone	¹A₁	C_2v
1079	CH₃COCH₃^-	acetone anion	²A^'	C_s
1080	C₃H₆S	Thietane	¹A^'	C_s
1081	C₃H₆S	Thiirane, methyl-	¹A	C₁
1082	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1083	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1084	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1085	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1086	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1087	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1088	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1089	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1090	C₃H₇OH	1-Propanol	¹A^'	C_s
1091	C₃H₇OH	1-Propanol
1092	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1093	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1094	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1095	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1096	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1097	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1098	Li₂F₂	Lithium fluoride dimer
1099	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1100	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1101	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1102	FNO₂	Nitryl fluoride	¹A₁	C_2v
1103	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1104	ClNO₂	Nitryl chloride	¹A₁	C_2v
1105	ClONO	chlorine nitrite	¹A^'	CS cis
1106	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1107	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1108	CF₂O	Carbonic difluoride	¹A₁	C_2v
1109	CF₂O⁺	Carbonic difluoride cation
1110	CCl₂O	Phosgene	¹A₁	C_2v
1111	Cl₂CS	Thiophosgene	¹A₁	C_2v
1112	BF₃	Borane, trifluoro-	¹A^'	D_3h
1113	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1114	BF₃⁺	boron trifluoride cation
1115	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1116	BClF₂	Chlorodifluoroborane
1117	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1118	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1119	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1120	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1121	BCl₃⁺	Boron Trichloride cation
1122	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1123	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1124	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1125	BBr₃	Boron tribromide	¹A₁^'	D_3h
1126	CF₃	Trifluoromethyl radical	²A₁	C_3v
1127	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1128	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1129	CF₂Cl	difluorochloromethyl radical
1130	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1131	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1132	CFCl₂	dichlorofluoromethyl radical
1133	CCl₃	Trichloromethyl radical	²A₁	C₃
1134	CBr₃	tribromomethyl radical
1135	ClO₂F	Chloryl fluoride	¹A^'	C_s
1136	F₂SO	Thionyl Fluoride	¹A^'	C_s
1137	ClOOCl	Dichlorine dioxide	¹A	C₂
1138	SOCl₂	thionyl chloride	¹A^'	C_s
1139	SSCl₂	Thiothionyl chloride
1140	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1141	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1142	NCl₃	nitrogen trichloride	¹A₁	C_3v
1143	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1144	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1145	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1146	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1147	ClSSCl	Disulfur dichloride	¹A	C₂
1148	SF₃	Sulfur trifluoride	²A^'	C_s
1149	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1150	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1151	BrF₃	Bromine trifluoride	¹A₁	C_2v
1152	HClO₃	Chloric Acid	¹A^'	C_s
1153	HClO₃	Chloric Acid	¹A	C₁
1154	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1155	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1156	SiHF₃	trifluorosilane
1157	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1158	CDCl₃	trichloromethane-d	¹A₁	C_3v
1159	CHCl₃	Chloroform	¹A₁	C_3v
1160	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1161	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1162	CHFClBr	fluorochlorobromomethane	¹A	C₁
1163	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1164	CHBr₂F	dibromofluoromethane
1165	CHBr₃	bromoform	¹A₁	C_3v
1166	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1167	AsF₃H⁺	Arsenic trifluoride, protonated
1168	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1169	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1170	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1171	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1172	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1173	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1174	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1175	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1176	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1177	CH₃COF	Acetyl fluoride	¹A^'	NULL
1178	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1179	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1180	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1181	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1182	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1183	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1184	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1185	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1186	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1187	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1188	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1189	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1190	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1191	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1192	CH₂CHCH₂F	Allyl Fluoride
1193	CH₂CHCH₂F	Allyl Fluoride
1194	CH₃CHCHF	trans-1-Fluoro-1-propene
1195	CH₂FCH₂OH	2-fluoroethanol
1196	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1197	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1198	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1199	CH₂FCH₂CH₃	1-Fluoropropane
1200	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1201	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1202	B₅H₉	pentaborane9
1203	C₅H₄	pentatetraene
1204	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1205	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1206	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1207	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1208	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1209	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1210	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1211	C₅H₆	Propellane	¹A₁	D_3h
1212	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1213	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1214	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1215	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1216	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1217	C₅H₈	1,4-Pentadiene	¹A	C₂
1218	C₅H₈	2,3-Pentadiene	¹A	C₁
1219	C₅H₈	Bicyclo[1.1.1]pentane
1220	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1221	C₅H₈	Cyclopentene	¹A^'	C_s
1222	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1223	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1224	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1225	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1226	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1227	C₅H₁₀	Cyclopentane	¹A	C₁
1228	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1229	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1230	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1231	C₅H₁₂	Pentane	¹A₁	C_2v
1232	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1233	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1234	C₃H₂N₂	Malononitrile	¹A₁	C_s
1235	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1236	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1237	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1238	C₄H₄N	pyrrolide radical	²A₂	C_2v
1239	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1240	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1241	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1242	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1243	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1244	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1245	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1246	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1247	C₄H₅N	Pyrrole	¹A₁	C_2v
1248	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1249	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1250	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1251	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1252	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1253	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1254	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1255	C₅H₈	Spiropentane	¹A₁	D_2d
1256	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1257	C₄H₉N	Pyrrolidine	¹A^'	C_s
1258	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1259	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1260	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1261	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1262	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1263	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1264	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1265	B₂O₃	diboron trioxide
1266	B₂O₃	diboron trioxide
1267	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1268	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1269	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1270	HOONO₂	peroxy nitric acid	¹A	C₁
1271	HSO₄^-	bisulfate anion	¹A^'	C_s
1272	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1273	CHOOCHO	diformyl ether
1274	H₂SO₄	Sulfuric acid	¹A	C₁
1275	H₂SeO₄	Selenic acid	¹A	C₂
1276	C₃H₃NO	Isoxazole	¹A^'	C_s
1277	C₃H₃NO	Oxazole	¹A^'	C_s
1278	C₃H₃NS	Thiazole
1279	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1280	C₄H₄O	Furan	¹A₁	C₂
1281	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1282	C₄H₄S	Thiophene	¹A₁	C_2v
1283	C₄H₄Se	selenophene
1284	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1285	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1286	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1287	HOCHCCHOH	allenediol	¹A	C₂
1288	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1289	CH₂CHCONH₂	Acrylamide	¹A	C_s
1290	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1291	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1292	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1293	H₂NCH₂COOH	Glycine	¹A^'	C_s
1294	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1295	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1296	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1297	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1298	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1299	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1300	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1301	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1302	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1303	CH₂CHSCHCH₂	Divinyl sulfide
1304	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1305	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1306	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1307	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1308	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1309	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1310	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1311	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1312	C₃H₇NO	Propanamide	¹A^'	C₁
1313	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1314	C₄H₈O	Cyclobutanol	¹A^'	C₁
1315	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1316	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1317	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1318	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1319	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1320	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1321	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1322	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1323	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1324	C₃H₈O₂	Propylene glycol	¹A	C₁
1325	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1326	C₄H₁₀O	1-Butanol	¹A^'	C_s
1327	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1328	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1329	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1330	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1331	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1332	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1333	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1334	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1335	C₄H₉SH	1-Butanethiol
1336	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1337	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1338	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1339	FNO₃	Fluorine nitrate	¹A^'	C_s
1340	BrONO₂	Bromine nitrate	¹A^'	C_s
1341	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1342	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1343	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1344	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1345	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1346	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1347	CF₄	Carbon tetrafluoride	¹A₁	T_d
1348	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1349	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1350	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1351	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1352	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1353	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1354	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1355	CCl₄	Carbon tetrachloride	¹A₁	T_d
1356	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1357	CBrCl₂F	bromodichlorofluoromethane
1358	CBr₂ClF	dibromochlorofluoromethane
1359	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1360	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1361	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1362	CBr₄	Carbon tetrabromide	¹A₁	T_d
1363	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1364	GeBr₄	Germanium tetrabromide
1365	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1366	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1367	SeF₄	Selenium tetrafluoride
1368	SCl₄	Sulfur tetrachloride
1369	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1370	HSO₃F	Fluorosulfonic acid	¹A	C₁
1371	CF₃OH	trifluoromethanol	¹A^'	C_s
1372	CH₂ClCCCl	1,3-dichloropropyne
1373	CHCl₂CCH	3,3-dichloropropyne
1374	CHCl₂CHO	dichloroacetaldehyde
1375	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1376	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1377	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1378	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1379	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1380	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1381	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1382	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1383	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1384	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1385	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1386	CH₂FCH₂CH₂F	1,3-difluoropropane
1387	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1388	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1389	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1390	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1391	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1392	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1393	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1394	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1395	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1396	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1397	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1398	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1399	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1400	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1401	C₂H₂N₂O	Furazan
1402	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1403	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1404	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1405	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1406	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1407	C₆H₅	phenyl	²A₁	C_2v
1408	C₆H₅^-	phenyl anion	¹A₁	C_2v
1409	C₆H₆	Prismane
1410	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1411	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1412	C₆H₆	Benzene	¹A_1g	D_6h
1413	C₆H₆	Benzvalene	¹A₁	C_2v
1414	C₆H₆	Dewar Benzene
1415	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1416	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1417	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1418	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1419	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1420	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1421	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1422	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1423	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1424	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1425	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1426	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1427	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1428	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1429	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1430	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1431	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1432	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1433	C₆H₁₀	1-Hexyne	¹A^'	C_s
1434	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1435	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1436	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1437	C₆H₁₀	2-Hexyne	¹A^'	C₁
1438	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1439	C₆H₁₀	cyclohexene	¹A	C₂
1440	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1441	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1442	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1443	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1444	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1445	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1446	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1447	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1448	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1449	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1450	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1451	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1452	C₆H₁₂	hex-1-ene	¹A^'	C_s
1453	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1454	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1455	C₆H₁₄	Hexane	¹A_g	C_2h
1456	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1457	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1458	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1459	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1460	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1461	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1462	CH₃N₅	5-Aminotetrazole	¹A	C₁
1463	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1464	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1465	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1466	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1467	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1468	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1469	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1470	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1471	C₅H₅N	Pyridine	¹A₁	C_2v
1472	C₆H₆	Fulvene	¹A₁	C_2v
1473	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1474	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1475	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1476	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1477	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1478	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1479	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1480	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1481	C₅H₉N	Pentanenitrile	¹A^'	C_s
1482	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1483	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1484	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1485	C₅H₁₁N	Piperidine	¹A^'	NH axial
1486	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1487	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1488	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1489	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1490	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1491	C₃H₂O₃	vinylene carbonate
1492	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1493	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1494	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1495	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1496	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1497	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1498	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1499	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1500	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1501	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1502	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1503	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1504	C₄H₅NS	4-Methylthiazole	¹A	C₁
1505	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1506	C₅H₆O	2H-Pyran
1507	C₅H₆O	Pentadienal
1508	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1509	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1510	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1511	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1512	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1513	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1514	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1515	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1516	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1517	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1518	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1519	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1520	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1521	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1522	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1523	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1524	C₄H₇NO	Methacrylamide	¹A	C₁
1525	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1526	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1527	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1528	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1529	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1530	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1531	NH₂COOC₂H₅	Urethane	¹A	C₁
1532	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1533	C₅H₈O	Cyclopentanone	¹A	C₂
1534	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1535	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1536	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1537	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1538	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1539	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1540	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1541	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1542	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1543	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1544	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1545	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1546	C₄H₉NO	Butanamide	¹A	C₁
1547	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1548	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1549	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1550	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1551	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1552	C₅H₁₀O	Cyclopentanol	¹A	C₁
1553	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1554	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1555	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1556	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1557	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1558	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1559	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1560	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1561	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1562	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1563	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1564	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1565	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1566	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1567	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1568	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1569	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1570	C₅H₁₂O	2-Pentanol	¹A	C₁
1571	C₅H₁₂O	3-Pentanol	¹A	C₁
1572	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1573	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1574	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1575	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1576	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1577	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1578	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1579	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1580	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1581	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1582	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1583	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1584	C₄F₂	difluorobutadiyne
1585	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1586	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1587	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1588	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1589	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1590	C₂ClF₃	Ethene, chlorotrifluoro-
1591	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1592	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1593	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1594	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1595	C₂Br₄	tetrabromoethene
1596	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1597	SiF₅^-	silicon pentafluoride anion
1598	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1599	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1600	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1601	SF₅	Sulfur pentafluoride	²A₁	C_4v
1602	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1603	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1604	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1605	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1606	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1607	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1608	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1609	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1610	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1611	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1612	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1613	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1614	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1615	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
1616	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1617	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1618	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1619	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1620	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1621	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1622	C₄H₈O₂	Butanoic acid	¹A	C₁
1623	C₆H₅CH₂	benzyl radical	²B₁	C_s
1624	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1625	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1626	C₆H₅CH₃	toluene	¹A^'	C_s
1627	C₇H₈	Norbornadiene	¹A₁	C_2v
1628	C₇H₁₂	Norbornane	¹A₁	C_2v
1629	C₇H₁₄	cycloheptane	¹A	C₂
1630	C₇H₁₆	heptane	¹A₁	C_2v
1631	CH(CN)₃	tricyanomethane
1632	HN=C=C(CN)₂	Dicyanoketenimine
1633	C₆H₅NH₂	aniline	¹A^'	C_s
1634	C₆H₁₅N	triethylamine	¹A	C₃
1635	C₅H₄O₂	furfural	¹A^'	OCCO cis
1636	C₅H₄O₂	furfural	¹A^'	OCCO trans
1637	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1638	C₆H₅OH	phenol	¹A^'	C_s
1639	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1640	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1641	C₅H₈O₂	Acetylacetone	¹A	C₂
1642	C₇H₁₀	Norbornene
1643	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1644	C₆H₁₂O	Oxepane
1645	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1646	F₂CCCF₂	tetrafluoroallene
1647	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1648	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1649	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1650	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1651	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1652	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1653	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1654	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1655	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1656	C₈H₆	Calicene	¹A₁	C_2v
1657	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1658	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1659	C₈H₆	Pentalene	¹A_g	C_2h
1660	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1661	C₈H₈	cubane	¹A_1G	O_h
1662	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1663	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1664	C₈H₁₆	cyclooctane	¹A₁	D_4d
1665	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1666	S₄N₄	Tetrasulfur tetranitride
1667	S₈	Octasulfur	¹A₁	D_4d
1668	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1669	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1670	C₆H₅OCH₃	Anisole	¹A^'	C_s
1671	C₅H₉NO₂	Proline	¹A	C₁
1672	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1673	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1674	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1675	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1676	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1677	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1678	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1679	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1680	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1681	C₆H₄Cl₂	1,4-dichlorobenzene
1682	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1683	C₉H₈	Indene	¹A^'	C_s
1684	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1685	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1686	C₉H₂₀	Nonane	¹A₁	C_2v
1687	C(CN)₄	tetracyanomethane	¹A₁	T_d
1688	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1689	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
1690	C₆H₅COOH	benzoic acid	¹A^'	C_s
1691	CH₃COC₆H₅	acetophenone	¹A	C₁
1692	C₃F₆	hexafluoropropene
1693	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1694	C₈H₁₈O	1-Octanol
1695	C₁₀H₈	Azulene	¹A₁	C_2v
1696	C₁₀H₈	naphthalene	¹A_g	D_2h
1697	C₁₀H₁₀	bullvalene
1698	C₁₀H₁₆	adamantane	¹A₁	T_d
1699	C₁₀H₂₂	Decane	¹A_G	C_2h
1700	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1701	C₁₂H₈	biphenylene	¹A_g	D_2h
1702	C₁₂H₁₀	Heptalene	¹A	C₂
1703	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1704	S₂F₁₀	disulphur decafluoride
1705	C₁₃H₁₀	Fluorene
1706	C₁₄H₁₄	Bibenzyl	¹A	C₂
1707	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1708	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1709	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1710	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1711	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	He^-	Helium atom anion	he-
5	HeH	Helium hydride	heh
6	Na^-	Sodium atom anion	na-
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	LiH^-	lithium hydride anion	lih-
13	NaH^-	sodium hydride anion	nah-
14	KH⁺	Potassium hydrogen cation	kh+
15	CuH	Copper monohydride	cuh
16	Be^-	Beryllium atom anion	be-
17	Mg^-	Magnesium atom anion	mg-
18	Ca^-	Calcium atom anion	ca-
19	Ca⁺	Calcium atom cation	ca+
20	Zn^-	Zinc atom anion	zn-
21	Zn⁺	Zinc atom cation	zn+
22	BeH^-	berylium monohydride anion	beh-
23	BeH⁺	beryllium monohydride cation	beh+
24	MgH^-	magnesium monohydride anion	mgh-
25	MgH⁺	magnesium monohydride cation	mgh+
26	ZnH	Zinc monohydride	znh
27	CaH₂	Calcium Hydride	cah2
28	ZnH₂	Zinc hydride	znh2
29	B^-	Boron atom anion	b-
30	BH^-	boron monohydride anion	bh-
31	BH⁺	boron monohydride cation	bh+
32	AlH^-	aluminum monohydride anion	alh-
33	AlH⁺	aluminum monohydride cation	alh+
34	AlH₂^-	aluminum dihydride anion	alh2-
35	AlH₂⁺	aluminum dihydride cation	alh2+
36	BH₃^-	boron trihydride anion	bh3-
37	AlH₃⁺	aluminum trihydride cation	alh3+
38	AlH₄^-	Aluminum tetrahydride anion	alh4-
39	C^-	Carbon atom anion	c-
40	Ti^-	Titanium atom anion	ti-
41	Ti⁺	Titanium atom cation	ti+
42	Sn	Tin atom	sn
43	Sn⁺	Tin cation	sn+
44	CH^-	methylidyne anion	ch-
45	CH⁺	Methylidyne cation	ch+
46	SiH₂^-	silicon dihydride anion	sih2-
47	SiH₂⁺	silicon dihydride cation	sih2+
48	SiH₃^-	Silyl anion	sih3-
49	CH₄⁺	Methane cation	ch4+
50	SiH₄⁺	Silane cation	sih4+
51	SnH₄	Stannane	snh4
52	N^-	Nitrogen atom anion	n-
53	P^-	Phosphorus atom anion	p-
54	P⁺	Phosphorus atom cation	p+
55	Sb	Antimony atom	sb
56	NH^-	Imidogen anion	nh-
57	NH⁺	imidogen cation	nh+
58	PH^-	phosphorus monohydride anion	ph-
59	PH⁺	phosphorus monohydride cation	ph+
60	SbH	Antimony monohydride	sbh
61	NH₂^-	amino anion	nh2-
62	PH₂^-	Phosphino anion	ph2-
63	PH₂⁺	Phosphino cation	ph2+
64	SbH₃	Stibine	sbh3
65	O^-	Oxygen atom anion	o-
66	Cr	Chromium atom	cr
67	Te	Tellurium atom	te
68	Te⁺	Tellurium atom cation	te+
69	TeH	Telluryl radical	teh
70	H₂Te	Hydrogen Telluride	h2te
71	Mn	Manganese atom	mn
72	I	Iodine atom	iodine
73	I^-	Iodine atom anion	iodine-
74	I⁺	Iodine atom cation	iodine+
75	HI	Hydrogen iodide	hi
76	HI⁺	Hydrogen iodide cation	hi+
77	H₂F⁺	dihydrogen fluoride cation	h2f+
78	H₂I⁺	Iodonium	h2i+
79	Ne^-	Neon atom anion	ne-
80	Ar^-	Argon atom anion	ar-
81	Ar⁺	Argon atom cation	ar+
82	Fe	Iron atom	fe
83	Xe	Xenon atom	xe
84	NeH⁺	neon hydrogen cation	neh+
85	XeH⁺	Xenon, protonated	xeh+
86	Co	Cobalt atom	cobalt
87	Ni	Nickel atom	ni
88	Li₂^-	lithium diatomic anion	li2-
89	Li₂⁺	lithium diatomic cation	li2+
90	NaLi^-	lithium sodium anion	lina-
91	NaLi⁺	lithium sodium cation	lina+
92	LiK	Lithium Potassium	lik
93	NaK	Sodium Potassium	nak
94	Cu₂	Copper diatomic	cu2
95	LiBe	Lithium Beryllium	libe
96	LiMg	Lithium magnesium	limg
97	NaBe	Sodium Beryllium	nabe
98	NaMg	Sodium Magnesium	namg
99	Be₂^-	Beryllium diatomic anion	be2-
100	Be₂⁺	Beryllium diatomic cation	be2+
101	Mg₂^-	magnesium diatomic anion	mg2-
102	Mg₂⁺	magnesium diatomic cation	mg2+
103	B₂^-	Boron diatomic anion	b2-
104	Al₂^-	aluminum diatomic anion	al2-
105	Al₂⁺	aluminum diatomic cation	al2+
106	BC^-	boron monocarbide anion	bc-
107	BC⁺	boron monocarbide cation	bc+
108	C₂^-	carbon diatomic anion	c2-
109	SiC^-	silicon monocarbide anion	sic-
110	SiC⁺	silicon monocarbide cation	sic+
111	Si₂^-	silcon diatomic anion	si2-
112	Si₂⁺	silcon diatomic cation	si2+
113	Ge₂	Germanium diatomic	ge2
114	C₂H⁺	Ethynyl cation	c2h+
115	ZnCH₂	Zinc methylene	znch2
116	CuCH₃	monomethyl copper	cuch3
117	ZnCH₃	Zinc monomethyl	znch3
118	CH₃CH	methylmethylene	ch3ch
119	CH₂SiH₂	silaethylene	ch2sih2
120	C₂H₅⁺	Ethyl cation	c2h5+
121	C₂H₆⁺	ethane cation	c2h6+
122	GeH₃CH₃	methyl germane	geh3ch3
123	C₂H₇⁺	Ethane, protonated	c2h7+
124	LiN⁺	Lithium Nitride cation	lin+
125	BeN^-	Beryllium mononitride anion	ben-
126	BN^-	boron nitride anion	bn-
127	AlN^-	aluminum mononitride anion	aln-
128	AlN⁺	aluminum mononitride cation	aln+
129	BN⁺	boron nitride cation	bn+
130	CN⁺	Cyano cation	cn+
131	CP^-	carbon monophosphide anion	cp-
132	CP⁺	carbon monophosphide cation	cp+
133	SiN^-	silicon mononitride anion	sin-
134	SiN⁺	silicon mononitride cation	sin+
135	SiP^-	Silicon monophosphide anion	sip-
136	SiP⁺	Silicon monophosphide cation	sip+
137	TiN	Titanium mononitride	tin
138	PN^-	phosphorus nitride anion	pn-
139	PN⁺	phosphorus nitride cation	pn+
140	P₂^-	phosphorus diatomic anion	p2-
141	P₂⁺	phosphorus diatomic cation	p2+
142	SbN	Antimony nitride	sbn
143	As₂	Arsenic diatomic	as2
144	HNB	hydrogen nitrogen boron	hnb
145	HCN^-	Hydrogen cyanide anion	hcn-
146	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
147	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
148	H₂CN⁺	hydrocyanonium cation	h2cn+
149	HCNH⁺	N-protonated HCN	hcnh+
150	CH₃NH₃⁺	protonated methylamine	ch3nh3+
151	LiO^-	lithium oxide anion	lio-
152	LiO⁺	lithium oxide cation	lio+
153	NaO^-	sodium oxide anion	nao-
154	NaO⁺	sodium oxide cation	nao+
155	BeO^-	Beryllium monoxide anion	beo-
156	MgO^-	magnesium oxide anion	mgo-
157	MgO⁺	magnesium oxide cation	mgo+
158	MgS^-	magnesium sulfide anion	mgs-
159	MgS⁺	magnesium sulfide cation	mgs+
160	ZnO	zinc monoxide	zno
161	ZnS	Zinc sulfide	zns
162	BeS^-	Beryllium monosulfide anion	bes-
163	BeS⁺	Beryllium monosulfide cation	bes+
164	BO^-	boron monoxide anion	bo-
165	AlO^-	Aluminum monoxide anion	alo-
166	AlO⁺	aluminum monoxide cation	alo+
167	BS^-	boron monosulfide anion	bs-
168	BS⁺	boron monosulfide cation	bs+
169	AlS^-	aluminum monosulfide anion	als-
170	AlS⁺	aluminum monosulfide cation	als+
171	BO⁺	boron monoxide cation	bo+
172	CS^-	carbon monosulfide anion	cs-
173	CS⁺	carbon monosulfide cation	cs+
174	SiO^-	silicon monoxide anion	sio-
175	SiO⁺	silicon monoxide cation	sio+
176	SiS^-	silicon monosulfide anion	sis-
177	SiS⁺	silicon monosulfide cation	sis+
178	CSe^-	Carbon monoselenide anion	cse-
179	CSe⁺	Carbon monoselenide cation	cse+
180	NS⁺	nitrogen sulfide cation	ns+
181	PO^-	phosphorus monoxide anion	po-
182	PO⁺	phosphorus monoxide cation	po+
183	PS^-	phosphorus monosulfide anion	ps-
184	PS⁺	phosphorus monosulfide cation	ps+
185	AsO	Arsenic monoxide	aso
186	SO^-	sulfur monoxide anion	so-
187	S₂^-	sulfur diatomic anion	s2-
188	S₂⁺	sulfur diatomic cation	s2+
189	SeO^-	selenium monoxide anion	seo-
190	SeO⁺	selenium monoxide cation	seo+
191	SeS	Selenium monosulfide	ses
192	SeS^-	selenium monosulfide anion	ses-
193	SeS⁺	selenium monosulfide cation	ses+
194	TeO	Tellurium monoxide	teo
195	Se₂^-	selenium diatomic anion	se2-
196	Se₂⁺	selenium diatomic cation	se2+
197	Te₂	Tellurium diatomic	te2
198	CaOH	Calcium monohydroxide	caoh
199	HCS^-	Thioformyl anion	hcs-
200	HCS⁺	Thioformyl cation	hcs+
201	HNO^-	Nitrosyl hydride anion	hno-
202	HNS	Sulfur imide	hns
203	HNS^-	Sulfur imide anion	hns-
204	HO₂^-	Hydroperoxy anion	ho2-
205	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
206	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
207	LiCl^-	lithium chloride anion	licl-
208	LiCl⁺	lithium chloride cation	licl+
209	NaF^-	sodium fluoride anion	naf-
210	NaCl^-	sodium chloride anion	nacl-
211	NaCl⁺	sodium chloride cation	nacl+
212	LiBr^-	lithium bromide anion	libr-
213	LiBr⁺	lithium bromide cation	libr+
214	NaBr^-	sodium bromide anion	nabr-
215	NaBr⁺	sodium bromide cation	nabr+
216	LiI	Lithium Iodide	lii
217	NaI	Sodium Iodide	nai
218	KI	Potassium Iodide	ki
219	LiF^-	lithium fluoride anion	lif-
220	BeF⁺	Beryllium monofluoride cation	bef+
221	MgF^-	magnesium fluoride anion	mgf-
222	CaF	Calcium monofluoride	caf
223	MgCl^-	magnesium monochloride anion	mgcl-
224	MgCl⁺	magnesium monochloride cation	mgcl+
225	CaCl	calcium monochloride	cacl
226	ZnF^-	Zinc monofluoride anion	znf-
227	ZnF⁺	Zinc monofluoride cation	znf+
228	ZnCl	Zinc monochloride	zncl
229	BeCl^-	beryllium monochloride anion	becl-
230	BeCl⁺	beryllium monochloride cation	becl+
231	BF^-	Boron monofluoride anion	bf-
232	BF⁺	Boron monofluoride cation	bf+
233	AlF^-	Aluminum monofluoride anion	alf-
234	AlF⁺	Aluminum monofluoride cation	alf+
235	BCl^-	boron monochloride anion	bcl-
236	BCl⁺	boron monochloride cation	bcl+
237	AlCl^-	aluminum monochloride anion	alcl-
238	AlCl⁺	aluminum monochloride cation	alcl+
239	AlI	Aluminum monoiodide	ali
240	CF^-	carbon monofluoride anion	cf-
241	CF⁺	carbon monofluoride cation	cf+
242	CCl^-	carbon monochloride anion	ccl-
243	CCl⁺	carbon monochloride cation	ccl+
244	SiCl^-	silicon monochloride anion	sicl-
245	SiCl⁺	silicon monochloride cation	sicl+
246	NF^-	nitrogen monofluorine anion	nf-
247	NF⁺	nitrogen monofluoirde cation	nf+
248	NCl^-	nitrogen monochloride anion	ncl-
249	NCl⁺	nitrogen monochloride cation	ncl+
250	PF^-	phosphorus monofluoride anion	pf-
251	PF⁺	phosphorus monofluoride cation	pf+
252	PCl^-	phosphorus monochloride anion	pcl-
253	PCl⁺	phosphorus monochloride cation	pcl+
254	SbF	Antimony monofluoride	sbf
255	SbCl	Antimony monochloride	sbcl
256	FO^-	flourine oxide anion	fo-
257	FO⁺	fluorine monoxide cation	fo+
258	ClO^-	chlorine monoxide anion	clo-
259	SF^-	sulfur monofluoride anion	sf-
260	SCl^-	sulfur monochloride anion	scl-
261	IO	Iodine monoxide	io
262	ClF^-	clorine monofluoride anion	clf-
263	BrF^-	bromine fluoride anion	brf-
264	BrF⁺	bromine fluoride cation	brf+
265	BrCl^-	bromine chloride anion	brcl-
266	BrCl⁺	bromine chloride cation	brcl+
267	IF	Iodine monofluoride	if
268	ICl	Iodine monochloride	icl
269	IBr	Iodine monobromide	ibr
270	I₂	Iodine diatomic	i2
271	I₂⁺	Iodine diatomic cation	i2+
272	CHBr	bromomethylene	chbr
273	HOI	Hypoiodous acid	hoi
274	FHF	Hydrogen difluoride	fhf
275	FHF^-	Hydrogen difluoride anion	fhf-
276	NH₂F	monofluoroamine	nh2f
277	CH₃I	methyl iodide	ch3i
278	SiH₃I	Silyl Iodide	sih3i
279	Ne₂	Neon diatomic	ne2
280	C₃⁺	carbon trimer cation	c3+
281	C₃H₃^-	Propargyl anion	c3h3-
282	C₃H₃⁺	cyclopropenyl cation	cpr+
283	C₃H₃⁺	Propargyl cation	c3h3+
284	C₃H₅⁺	Allyl cation	allyl+
285	Zn(CH₃)₂	dimethyl zinc	dmz
286	CuCN	Copper cyanide	cucn
287	N₃^-	azide anion	n3-
288	HCNN	diazomethyl radical	hcnn
289	CH₃CN⁺	Acetonitrile cation	ch3cn+
290	CH₃NC	methyl isocyanide	ch3nc
291	CH₂CHNH₂	aminoethene	aminoethene
292	CH₂NCH₃	N-methylmethanimine	nmm
293	NH₂BHNH₂	diaminoborane	nh2bhnh2
294	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
295	Li₂O⁺	dilithium oxide cation	li2o+
296	CNO^-	fulminate	cno-
297	NCO^-	cyanate	nco-
298	SCN	thiocyanato radical	scn
299	SCN^-	thiocyanide anion	scn-
300	BO₂^-	Boron dioxide anion	bo2-
301	BO₂⁺	Boron dioxide cation	bo2+
302	N₂O⁺	Nitrous oxide cation	n2o+
303	CO₂^-	Carbon dioxide anion	co2-
304	OCS⁺	Carbonyl sulfide cation	cos+
305	CS₂⁺	Carbon disulfide cation	cs2+
306	SCTe	Carbon sulfide Telluride	scte
307	NO₂^-	Nitrogen dioxide anion	no2-
308	PO₂^-	Phosphorus dioxide anion	po2-
309	PO₂⁺	Phosphorus dioxide cation	po2+
310	O₃^-	Ozone anion	o3-
311	O₃⁺	Ozone cation	o3+
312	SO₂^-	Sulfur dioxide anion	so2-
313	SO₂⁺	Sulfur dioxide cation	so2+
314	S₃^-	Sulfur trimer anion	s3-
315	TeO₂	Tellurium Dioxide	teo2
316	CS₂H⁺	Carbon disulfide, protonated	cs2h+
317	HCO₂^-	formate anion	hco2-
318	HNNO	nitrosoazane	hnno
319	HOCO⁺	Hydrocarboxyl cation	hoco+
320	HNO₂⁺	nitrous acid cation	hno2+
321	CH₂CO⁺	Ketene cation	ch2co+
322	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
323	CH₂CHO	Vinyloxy radical	ch2cho
324	CH₃CO^-	Acetyl anion	ch3co-
325	CH₃CO⁺	acetyl cation	ch3co+
326	CH₂OOH	CH2OOH radical	ch2ooh
327	CH₃OO^-	methylperoxy anion	ch3oo-
328	CH₃OO⁺	methylperoxy cation	ch3oo+
329	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
330	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
331	CH₃CH₂O	Ethoxy radical	ethoxy
332	CH₃OCH₂	methoxymethyl radical	ch3och2
333	ZnF₂	Zinc difluoride	znf2
334	ICN	Cyanogen iodide	icn
335	ZnCl₂	Zinc dichloride	zncl2
336	CaF₂	Calcium difluoride	caf2
337	BrNO	Nitrosyl bromide	brno
338	INO	Nitrosyl iodide	ino
339	CF₂^-	Difluoromethylene anion	cf2-
340	CF₂⁺	Difluoromethylene cation	cf2+
341	CCl₂^-	dichloromethylene anion	ccl2-
342	CCl₂⁺	dichloromethylene cation	ccl2+
343	ClOO⁺	chloroperoxy cation	cloo+
344	OClO⁺	Chlorine dioxide cation	oclo+
345	NF₂⁺	Difluoroamino cation	nf2+
346	SF₂⁺	sulfur difluoride cation	sf2+
347	BrOCl	Bromine hypochlorite	brocl
348	BrOBr	Bromine oxide	brobr
349	I₃^-	triiodide	i3-
350	HCCF⁺	fluoroacetylene cation	hccf+
351	COHCl	Formyl chloride	cohcl
352	COHBr	Formyl bromide	cohbr
353	HOClO	Chlorous acid	hoclo
354	CH₂FI	fluoroiodomethane	ch2fi
355	CH₂ClI	chloroiodomethane	ch2cli
356	CH₂BrI	bromoiodomethane	ch2bri
357	CH₂I₂	Diiodomethane	ch2i2
358	CH₂CHF⁺	fluoroethene cation	ch2chf+
359	C₂H₃I	Vinyl iodide	c2h3i
360	CH₃OCl	methyl hypochlorite	ch3ocl
361	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
362	C₂H₅I	Ethyl iodide	c2h5i
363	XeF₂	Xenon difluoride	xef2
364	C₄⁺	Carbon tetramer cation	c4+
365	B(CH₃)₃	trimethylborane	bme3
366	Al(CH₃)₃	trimethyl aluminum	tma
367	SiH(CH₃)₃	trimethylsilane	trimsi
368	C₂N₂⁺	Cyanogen cation	c2n2+
369	HCCCN	Cyanoacetylene	hcccn
370	CH₅N₃	Guanidine	guanidine
371	CH₆N₃⁺	guanidinium	ch6n3+
372	C₃H₇N	Azetidine	azet
373	CH₃NHNHCH₃	dimethyl hydrazine	dmh
374	Li₂O₂	dilithium dioxide	li2o2
375	Na₂O₂	disodium dioxide	na2o2
376	CO₃	Carbon trioxide	co3
377	CO₃^--	carbonate	co3--
378	SO₃^-	Sulfur trioxide anion	so3-
379	SO₃⁺	Sulfur trioxide cation	so3+
380	TeO₃	Tellurium trioxide	teo3
381	HCO₃^-	bicarbonate anion	hco3-
382	HSO₃	Hydroxysulfonyl radical	hso3
383	C₂H₂CO	cyclopropenone	c2h2co
384	HCCCHO	2-propynal	hcccho
385	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
386	H₂CO₃	Carbonic acid	h2co3
387	H₂CS₃	thiocarbonic acid	h2cs3
388	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
389	CH₃COO^-	acetate anion	ch3coo-
390	H₃BO₃	Boric acid	h3bo3
391	H₃CO₃⁺	carbonic acid, protonated	h3co3+
392	C₃H₄O	2-Propyn-1-ol	c107197
393	C₃H₄O	allenol	c9000071
394	NH₂CONH₂⁺	Urea cation	urea+
395	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
396	C₂H₅OO	ethylperoxy radical	c2h5oo
397	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
398	Na₂F₂	Sodium Fluoride Dimer	na2f2
399	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
400	BrONO	Bromine nitrite	brono
401	COFCl	Carbonic chloride fluoride	cofcl
402	COBr₂	Carbonic dibromide	cobr2
403	BF₃^-	Borane, trifluoro- anion	bf3-
404	AlBr₃	Aluminum Bromide	albr3
405	ClO₃	Chlorine trioxide	clo3
406	ClO₃^-	chlorate anion	clo3-
407	BrO₃^-	Bromate anion	bro3-
408	CCl₃^-	Trichloromethyl anion	ccl3-
409	CCl₃⁺	Trichloromethyl cation	ccl3+
410	SiCl₃	trichlorosilyl radical	sicl3
411	SiCl₃⁺	trichlorosilyl cation	sicl3+
412	FOOF	Perfluoroperoxide	foof
413	FSSF	Difluorodisulfane	fssf
414	S₂F₂	Thio-thionyl fluoride	s2f2
415	SeOCl₂	selenium oxychloride	seocl2
416	NF₃^-	Nitrogen trifluoride anion	nf3-
417	NF₃⁺	Nitrogen trifluoride cation	nf3+
418	AsF₃	Arsenic trifluoride	asf3
419	SbF₃	Antimony Trifluoride	sbf3
420	SbCl₃	Antimony Trichloride	sbcl3
421	AsBr₃	Arsenic tribromide	asbr3
422	NI₃	Nitrogen triiodide	ni3
423	PI₃	Phosphorus triiodide	pi3
424	IF₃	iodone trifluoride	if3
425	CHF₂I	difluoroiodomethane	chf2i
426	CHFClI	fluorochloroiodomethane	chfcli
427	CHCl₂I	dichloroiodomethane	chcl2i
428	CHClBr₂	Methane, dibromochloro-	chclbr2
429	CHI₃	Iodoform	chi3
430	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
431	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
432	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
433	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
434	CH₂ClCHO	chloroacetaldehyde	ch2clcho
435	CH₂CFCH₃	2-fluoropropene	2fpro
436	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
437	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
438	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
439	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
440	CH₃CH₂CH₂Br	n-propyl bromide	prbr
441	CH₃CHBrCH₃	i-propyl bromide	iprbr
442	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
443	C₅H₅^-	cylopentadienyl anion	c5h5-
444	C₅H₇	1,3-pentadienyl radical	pdyl
445	C₅H₇	cyclopentenyl radical	cpyl
446	C₅H₈	1-pentyne	a1pentyne
447	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
448	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
449	Si(CH₃)₄	tetramethylsilane	tms
450	C₂H₃N₃	1H-1,2,4-Triazole	c288880
451	C₄H₅N	2H-pyrrole	pyrrole2
452	C₄H₅N	3H-pyrrole	pyrrole3
453	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
454	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
455	C₃O₂⁺	Carbon suboxide cation	c3o2+
456	CaCO₃	Calcium Carbonate	caco3
457	PO₄^---	phosphate	po4---
458	SO₄^--	sulfate	so4--
459	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
460	CHOCOOH	oxo acetic acid	oaa
461	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
462	H₃PO₄	Phosphoric Acid	h3po4
463	C₄H₄O⁺	Furan cation	furan+
464	C₃H₄O₂	propanedial	propanedial
465	C₃H₄O₂	propenalol	propenalol
466	C₂H₄O₃	trioxolane124	triox
467	HOCH₂COOH	Hydroxyacetic acid	hac
468	C₄H₆O	cis-2-butenal	butenal2c
469	C₄H₆O	Furan, 2,5-dihydro-	furan25h
470	C₃H₇NO	dimethylformamide	dmf
471	C₄H₈O	Furan, tetrahydro-	thf
472	C₄H₁₀O⁺	1-Butanol cation	butanol1+
473	ClONO₂	Chlorine nitrate	clono2
474	ClO₄^-	perchlorate anion	clo4-
475	BF₄^-	tetrafluoroboron anion	bf4-
476	SO₂F₂	Sulfuryl fluoride	so2f2
477	CCl₄⁺	Carbon tetrachloride cation	ccl4+
478	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
479	CF₃I	trifluoroiodomethane	cf3i
480	CBrCl₃	Methane, bromotrichloro-	cbrcl3
481	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
482	GeCl₄	Germanium Tetrachloride	gecl4
483	CCl₃I	trichloroiodomethane	ccl3i
484	CFClBrI	fluorochlorobromoiodomethane	cfclbri
485	CF₂I₂	difluorodiiodomethane	cf2i2
486	CCl₂I₂	dichlorodiiodomethane	ccl2i2
487	CBr₃I	tribromoiododmethane	cbr3i
488	CI₄	tetraiodomethane	ci4
489	SiI₄	silicon tetraiodide	sii4
490	C₂HF₃	Trifluoroethylene	c2hf3
491	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
492	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
493	HClO₄	perchloric acid	hclo4
494	CHClCCHCl	1,3-dichloroallene	chclcchcl
495	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
496	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
497	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
498	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
499	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
500	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
501	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
502	C₄H₉F	1-fluorobutane	butaf1
503	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
504	XeF₄	Xenon tetrafluoride	xef4
505	C₆H₄	Benzyne	benzyne
506	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
507	C₆H₆⁺	Benzene cation	c6h6+
508	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
509	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
510	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
511	C₆H₁₂	(E)-2-Hexene	e2hexene
512	C₆H₁₂	(Z)-hex-2-ene	z2hexene
513	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
514	C₆H₁₂	3-methylenepentane	c760214
515	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
516	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
517	C₂H₂N₄	sym-tetrazine	ttz
518	C₅H₅N	E-2,4-pentadienenitrile	bdcn
519	B₃N₃H₆	borazine	borazine
520	C₅H₇N	Cyclobutanecarbonitrile	c4426113
521	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
522	Li₂CO₃	Lithium Carbonate	li2co3
523	C₂O₄^--	oxalate anion	c2o4
524	C₄H₄O₂	2(5H)-Furanone	furanone
525	C₅H₆O	2-methylfuran	furan2m
526	C₅H₆O	3-Methylfuran	furan3m
527	C₄H₆O₂	2,3-Butanedione	c431038
528	C₄H₆O₂	Crotonic Acid	crot
529	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
530	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
531	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
532	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
533	C₃H₇ONO	Propyl nitrite	prono
534	C₄H₈O₂	1,3-Dioxane	dioxan13
535	C₅H₁₀O	2-Pentanone	mpk
536	C₅H₁₀O	Pentanal	pal
537	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
538	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
539	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
540	C₂FCl₃	fluorotrichloroethene	c2fcl3
541	AsF₅	Arsenic pentafluoride	asf5
542	SbCl₅	Antimony pentachloride	sbcl5
543	BrF₅	bromine pentafluoride	brf5
544	ClF₅	chlorinepentafluoride	clf5
545	IF₅	pentafluoroiodine	if5
546	CF₃CHO	trifluoroacetaldehyde	cf3cho
547	CCl₃CHO	trichloroacetaldehyde	ccl3cho
548	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
549	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
550	C₇H₈	cycloheptatriene	cht
551	C₇H₈	Quadricyclane	qucy
552	C₇H₁₆	2-methylhexane	2mhex
553	C₇H₁₆	3-methylhexane	hex3m
554	C₆H₇N	2-Methylpyridine	mp
555	C₆H₁₃N	2-Methylpiperidine	pip2m
556	C₆H₁₃N	cyclohexanamine	cham
557	N₂O₅	Dinitrogen pentoxide	n2o5
558	C₄H₂O₃	Maleic Anhydride	malan
559	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
560	C₆H₅O	phenoxy radical	phenoxy
561	C₅H₅NO	2(3H)-Pyridinone	c9000048
562	C₅H₅NO	2(5H)-Pyridinone	c9000037
563	C₅H₅NO	2-Pyridinol	c109104
564	C₅H₅NO	3(2H)-Pyridinone	c9000004
565	C₅H₅NO	3(4H)-Pyridinone	c9000026
566	C₅H₅NO	3(6H)-Pyridinone	c9000015
567	C₅H₅NO	3-Pyridinol	c109002
568	C₅H₅NO	4(1H)-Pryidinone	c9000060
569	C₅H₅NO	4(3H)-Pryidinone	c9000059
570	C₅H₅NO	4-Pyridinol	c626642
571	C₆H₆O	2,4-Cyclohexadienone	c24599573
572	C₆H₅SH	Benzenethiol	phsh
573	C₄H₈O₂S	Sulfolane	sulfolane
574	CH(C₂H₃)₃	trivinyl methane	tvm
575	C₆H₁₂O	hexanal	c6h12o
576	CF₃COCl	trifluoroacetyl chloride	cf3cocl
577	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
578	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
579	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
580	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
581	C₆H₅F	Fluorobenzene	bzf
582	C₆H₅Br	bromobenzene	bzbr
583	C₈H₈	cyclooctatetraene	cot
584	CH₃C₆H₄CH₃	meta-xylene	mxylene
585	CH₃C₆H₄CH₃	paraxylene	pxylene
586	C₈H₁₈	Octane	c8h18
587	C₆H₅CN	phenyl cyanide	phcn
588	C₆H₁₂N₂	Triethylenediamine	ted
589	C₄O₄^--	squarate dianion	c4o4--
590	C₄H₄N₂O₂	Uracil	uracil
591	C₆H₁₂O₂	Methyl pivalate	c598981
592	C₆H₁₂O₂	Hexanoic acid	hexa
593	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
594	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
595	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
596	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
597	IF₇	Iodine heptafluoride	if7
598	C₆H₄F₂	metadifluorobenzene	mdfb
599	C₆H₄F₂	orthodifluorobenzene	odfb
600	C₅H₄N₄	purine	purine
601	C₈H₇N	Indole	indole
602	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
603	C₆N₄	Tetracyanoethylene	tcne
604	C₆N₄^-	tetracyanoethylene anion	tcne-
605	C₄F₆	perfluorobutadiene	c4f6
606	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
607	C₃F₈	perfluoropropane	c3f8
608	Fe(CO)₅	Iron pentacarbonyl	ipc
609	Fe(C₅H₅)₂	ferrocene	fecp2
610	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
611	C₁₂H₈	Acenaphthylene	acenaph
612	C₁₂H₁₀	biphenyl	biphenyl
613	C₆F₆	hexafluorobenzene	c6f6
614	C₁₄H₁₀	Anthracene	anth
615	C₁₄H₁₀	Phenanthrene	phenanthrene
616	C₁₆H₁₀	Pyrene	pyrene
617	C₁₈H₁₂	Tetracene	tetracene

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

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