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

List of which calculations are completed at B2PLYP /cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH	Helium hydride	²Σ	C_∞v
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Cu	Copper atom	²S	K_h
21	Cu^-	Copper atom anion	¹S	K_h
22	Cu⁺	Copper atom cation	¹S	K_h
23	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	CuH	Copper monohydride	¹Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Ca	Calcium atom	¹S	K_h
33	Ca^-	Calcium atom anion	²D	K_h
34	Ca⁺	Calcium atom cation	²S	K_h
35	Zn	Zinc atom	¹S	K_h
36	Zn^-	Zinc atom anion	²P	K_h
37	Zn⁺	Zinc atom cation	²S	K_h
38	BeH	beryllium monohydride	²Σ	C_∞v
39	BeH^-	berylium monohydride anion	¹Σ	C_∞v
40	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
41	MgH	magnesium monohydride	²Σ	C_∞v
42	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
43	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH	Zinc monohydride	²Σ	C_∞v
46	ZnH⁺	Zinc, protonated
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
50	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
51	B	Boron atom	²P	K_h
52	B^-	Boron atom anion	³P	K_h
53	Al	Aluminum atom	²P	K_h
54	Al^-	Aluminum atom anion	³P	K_h
55	Al^-	Aluminum atom anion	¹D	K_h
56	Al⁺	Aluminum atom cation	¹S	K_h
57	Sc	Scandium atom	²D	K_h
58	Sc⁺	Scandium cation	³D	K_h
59	Ga	Gallium atom	²P
60	Ga^-	Gallium atom anion	³P	O_h
61	Ga⁺	Gallium atom cation	¹S
62	BH	Boron monohydride	¹Σ	C_∞v
63	BH	Boron monohydride	³Π	C_∞v
64	BH⁺	boron monohydride cation	²Σ	C_∞v
65	AlH	aluminum monohydride	¹Σ	C_∞v
66	AlH^-	aluminum monohydride anion	²Π	C_∞v
67	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
68	ScH	Scandium monohydride	¹Σ	C_∞v
69	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
70	GaH	Gallium monohydride	¹Σ	C_∞v
71	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
72	BH₂	boron dihydride	²A₁	C_2v
73	AlH₂	aluminum dihydride	²A₁	C_2v
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃^-	boron trihydride anion	²A₂^"	D_3h
77	BH₃⁺	boron trihydride cation	²B₂	C_2v
78	BH₃⁺	boron trihydride cation		C_2v
79	AlH₃	aluminum trihydride	¹A₁^'	D_3h
80	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
81	AlH₃^-	aluminum trihydride anion		C_3v
82	AlH₃⁺	aluminum trihydride cation	²E	D_3h
83	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
84	ScH₃	Scandium trihydride	¹A₁^'	D_3h
85	ScH₃	Scandium trihydride	¹A₁	C_3v
86	BH₄	borohydride	²B₂	C_2v
87	BH₄^-	borohydride anion	¹A₁	T_d
88	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
89	C	Carbon atom	³P₀	K_h
90	C^-	Carbon atom anion	²D	K_h
91	Si	Silicon atom	³P	K_h
92	Si	Silicon atom	¹S	K_h
93	Si^-	Silicon atom anion	⁴S	K_h
94	Ti	Titanium atom	³F	K_h
95	Ge	Germanium atom	³P	K_h
96	Ge^-	Germanium anion	⁴S	K_h
97	Ge⁺	Germanium cation	²P	K_h
98	CH	Methylidyne	²Π_1/2	C_∞v
99	CH	Methylidyne	⁴Σ^-	C_∞v
100	CH^-	methylidyne anion	³Σ	C_∞v
101	CH⁺	Methylidyne cation	¹Σ	C_∞v
102	SiH	Silylidyne	²Π	C_∞v
103	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
104	GeH	germylidene	²Π	C_∞v
105	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
106	CH₂	Methylene	³B₁	C_2v
107	CH₂	Methylene	³Σ_G	D_∞h
108	CH₂	Methylene	¹A₁	C_2v
109	CH₂^-	methylene anion	²B₁	C_2v
110	CH₂⁺	methylene cation	²A₁	C_2v
111	CH₂⁺	methylene cation	²Π	D_∞h
112	SiH₂^-	silicon dihydride anion	²B₁	C_2v
113	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
114	GeH₂	germylene	¹A₁	C_2v
115	CH₃	Methyl radical	²A₁	D_3h
116	CH₃^-	methyl anion	¹A₁	C_3v
117	CH₃⁺	methyl cation	¹A₁^'	D_3h
118	SiH₃	Silyl radical	²A₁	C_3v
119	SiH₃^-	Silyl anion	¹A₁	C_3v
120	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
121	GeH₃	Germyl radical	²A₁	C_3v
122	GeH₃⁺	germyl cation	¹A₁^'	D_3h
123	CH₄	Methane	¹A₁	T_d
124	CH₄^-	Methane anion	²A₁	T_d
125	CH₄^-	Methane anion	²A₁	C_3v
126	CH₄⁺	Methane cation	²B₁	C_2v
127	CH₄⁺	Methane cation	²T₂	T_d
128	SiH₂D₂	silane-d2
129	SiH₄	Silane	¹A₁	T_d
130	SiH₄⁺	Silane cation	²B₁	C_2v
131	GeH₄	Germane	¹A₁	T_d
132	SiH₅⁺	Silane, protonated
133	N	Nitrogen atom	⁴S	K_h
134	N^-	Nitrogen atom anion	³S	K_h
135	P	Phosphorus atom	⁴S	K_h
136	P^-	Phosphorus atom anion	³P	K_h
137	P⁺	Phosphorus atom cation	³P	K_h
138	V	Vanadium atom	⁴F	K_h
139	V⁺	Vanadium atom cation	⁵D	K_h
140	As	Arsenic atomic	⁴S	K_h
141	As^-	Arsenic anion	³P	K_h
142	As⁺	Arsenic cation	³P	K_h
143	NH	Imidogen	³Σ^-	C_∞v
144	NH	Imidogen	¹Σ⁺	C_∞v
145	NH^-	Imidogen anion	²Π	C_∞v
146	NH⁺	imidogen cation	²Π	C_∞v
147	PH	phosphorus monohydride	³Σ^-	C_∞v
148	PH	phosphorus monohydride	¹Δ	C_∞v
149	PH^-	phosphorus monohydride anion	²Π	C_∞v
150	PH⁺	phosphorus monohydride cation	²Π	C_∞v
151	AsH	Arsenic monohydride	³Σ	C_∞v
152	ND₂	Amidogen-d2	²B₁	C_2v
153	NH₂	Amino radical	²B₁	C_2v
154	NH₂^-	amino anion	¹A₁	C_2v
155	NH₂⁺	Amino cation	³B₁	C_2v
156	NH₂⁺	Amino cation	¹A₁	C_2v
157	PH₂	Phosphino radical	²B₁	C_2v
158	PH₂^-	Phosphino anion	¹A₁	C_2v
159	PH₂⁺	Phosphino cation	¹A₁	C_2v
160	AsH₂	Arsenic dihydride	²A₁	C_2v
161	ND₃	Ammonia-d3	¹A₁	C_3v
162	NH₃	Ammonia	¹A₁	C_3v
163	NH₃^-	Ammonia anion	²A₁	C_3v
164	NH₃⁺	ammonia cation	²A₂^"	D_3h
165	PH₃	Phosphine	¹A₁	C_3v
166	PH₃⁺	Phosphine cation	²A₁	C_3v
167	AsH₃	Arsine	¹A₁	C_3v
168	AsH₃⁺	Arsine cation	²A₁	C_3v
169	AsH₄⁺	Arsonium
170	NH₄	Ammonium radical
171	NH₄⁺	ammonium cation	¹A₁	T_d
172	PH₄	Phosphoranyl radical
173	PH₄⁺	phosphonium cation
174	O	Oxygen atom	³S	K_h
175	O^-	Oxygen atom anion	²P	K_h
176	S	Sulfur atom	³P	K_h
177	S	Sulfur atom
178	S^-	Sulfur atom anion	²P	K_h
179	Se	Selenium atom	³P	K_h
180	Se^-	Selenium atom anion	²P	K_h
181	Se⁺	Selenium atom cation	⁴S	K_h
182	DO	Hydroxyl-d	²Π	C_∞v
183	OH	Hydroxyl radical	²Π	C_∞v
184	OH^-	hydroxide anion	¹Σ	C_∞v
185	OH⁺	hydoxyl cation	³Σ	C_∞v
186	OH⁺	hydoxyl cation	³Π	C_∞v
187	OH⁺	hydoxyl cation	¹Σ	C_∞v
188	DS	Mercapto-d	²Π	C_∞v
189	HS	Mercapto radical	²Π	C_∞v
190	HS^-	mercapto anion	¹Σ	C_∞v
191	HS⁺	sulfur monohydride cation	³Σ	C_∞v
192	CrH	Chromium hydride	⁶Σ	C_∞v
193	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
194	HSe	Selenium monohydride	²Π	C_∞v
195	HSe^-	selenium monohydride anion	¹Σ	C_∞v
196	HSe⁺	selenium monohydride cation	³Σ	C_∞v
197	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
198	D₂O	Deuterium oxide	¹A₁	C_2v
199	H₂O	Water	¹A₁	C_2v
200	H₂O^-	water anion	²A₁	C_2v
201	H₂O^-	water anion	²A^'	C_s
202	H₂O⁺	water cation	²B₁	C_2v
203	HDO	Water-d1	¹A₁	C_2v
204	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
205	H₂S	Hydrogen sulfide	¹A₁	C_2v
206	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
207	H₂Se	Hydrogen selenide	¹A₁	C_2v
208	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
209	H₃O⁺	hydronium cation	¹A₁	C_3v
210	H₃S⁺	Sulfonium cation	¹A₁	C_3v
211	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
212	F	Fluorine atom	²P	K_h
213	F^-	Fluorine atom anion	¹S	K_h
214	F⁺	Fluorine atom cation	³S	K_h
215	F⁺	Fluorine atom cation	¹D	K_h
216	Cl	Chlorine atom	²P	K_h
217	Cl^-	Chlorine atom anion	¹S	K_h
218	Cl⁺	Chlorine atom cation	³P	K_h
219	Cl⁺	Chlorine atom cation	¹D	K_h
220	Br	Bromine atom	²P	K_h
221	Br^-	Bromine atom anion	¹S	K_h
222	Br⁺	Bromine atom cation	³P	K_h
223	DF	Hydrofluoric acid-d	¹Σ	C_∞v
224	HF	Hydrogen fluoride	¹Σ	C_∞v
225	HF^-	hydrogen fluoride anion	²Σ	C_∞v
226	HF⁺	hydrogen fluoride cation	²Π	C_∞v
227	DCl	Hydrochloric acid-d	¹Σ	C_∞v
228	HCl	Hydrogen chloride	¹Σ	C_∞v
229	HCl^-	hydrogen chloride anion	²Σ	C_∞v
230	HCl⁺	hydrogen chloride cation	²Π	C_∞v
231	HBr	hydrogen bromide	¹Σ	C_∞v
232	HBr^-	hydrogen bromide anion	²Σ	C_∞v
233	HBr⁺	hydrogen bromide cation	²Π	C_∞v
234	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
235	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
236	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
237	Ne	Neon atom	¹S	K_h
238	Ne	Neon atom
239	Ne^-	Neon atom anion	²S	K_h
240	Ar^-	Argon atom anion	²S	K_h
241	Ar⁺	Argon atom cation	²P	K_h
242	Kr	Krypton atom	¹S	K_h
243	Kr⁺	Krypton cation	²P	K_h
244	HeLi⁺	Helium Lithium cation
245	NeH	neon hydrogen	²Σ	C_∞v
246	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
247	ArH⁺	Argon hydride cation	¹Σ	C_∞v
248	KrH⁺	Protonated Krypton	¹Σ	C_∞v
249	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
250	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
251	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
252	NaLi	lithium sodium	¹Σ	C_∞v
253	NaLi^-	lithium sodium anion	²Σ	C_∞v
254	NaLi⁺	lithium sodium cation	²Σ	C_∞v
255	Na₂	Sodium diatomic	¹Σ_g	D_∞h
256	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
257	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
258	Cu₂	Copper diatomic	¹Σ_g	D_∞h
259	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
260	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
261	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
262	BeMg	Beryllium Magnesium	¹Σ	C_∞v
263	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
264	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
265	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
266	LiB	Lithium boride	³Π	C_∞v
267	LiAl	Lithium Aluminum
268	NaAl	Sodium aluminum	¹Σ	C_∞v
269	BeB	Beryllium monoboride	²Π	C_∞v
270	B₂	Boron diatomic	³Σ_g	D_∞h
271	B₂	Boron diatomic	¹Σ_g	D_∞h
272	B₂	Boron diatomic	⁵Σ_u	D_∞h
273	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
274	B₂⁺	Boron diatomic cation	²Π	D_∞h
275	BAl	Boron Aluminum	³Σ	C_∞v
276	Al₂	Aluminum diatomic	³Σ_g	D_∞h
277	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
278	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
279	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
280	BGa	Boron Gallium	³Σ	C_∞v
281	AlGa	Aluminum Gallium	³Σ	C_∞v
282	AlGa	Aluminum Gallium	¹Σ	C_∞v
283	Ga₂	Gallium diatomic	³P_iu
284	HBBH	Diborane(2)	³Σ_G	D_∞h
285	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
286	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
287	B₂H₆	Diborane	¹A_g	D_2h
288	B₂H₆⁺	Diborane cation
289	Al₂H₆	dialane	¹A_G	D_2h
290	Ga₂H₆	digallane	¹A_G	D_2h
291	BeC	Beryllium Carbide	³Σ^-	C_∞v
292	BeC	Beryllium Carbide
293	CaC	Calcium monocarbide
294	BC^-	boron monocarbide anion	³Π_u	C_∞v
295	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
296	BC⁺	boron monocarbide cation	³Σ	C_∞v
297	BC⁺	boron monocarbide cation	¹Σ	C_∞v
298	AlC	Aluminum carbide	⁴Σ	C_∞v
299	BSi	Boron silicide	⁴Σ	C_∞v
300	BSi	Boron silicide	²Σ	C_∞v
301	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
302	C₂	Carbon diatomic	³Π_u	D_∞h
303	C₂	Carbon diatomic	³Σ_g^-
304	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
305	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
306	SiC	silicon monocarbide	³Σ	C_∞v
307	SiC	silicon monocarbide	¹Σ	C_∞v
308	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
309	SiC⁺	silicon monocarbide cation	²Π	C_∞v
310	Si₂	Silicon diatomic	³Σ_g	D_∞h
311	Si₂	Silicon diatomic	¹Σ_g	D_∞h
312	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
313	Si₂⁺	silcon diatomic cation	²Π	D_∞h
314	GeC	Germanium monocarbide
315	SiGe	Silicon Germanium
316	C₂H	Ethynyl radical	²Σ	C_∞v
317	C₂H^-	Ethynyl anion	¹Σ	C_∞v
318	C₂H⁺	Ethynyl cation	³Π	C_∞v
319	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
320	ZnCH₂	Zinc methylene	³B₁	C_2v
321	ZnCH₂	Zinc methylene	¹A₁	C_2v
322	ZnCH₂	Zinc methylene	¹A^'	C_s
323	C₂H₂	Acetylene	¹Σ_g	D_∞h
324	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
325	C₂H₂⁺	acetylene cation
326	H₂CC^-	vinylidene anion
327	HCCH^-	acetylene anion
328	HCCH^-	acetylene anion
329	Si₂H₂	disilyne
330	Si₂H₂	disilyne
331	Si₂H₂	disilyne
332	Si₂H₂	disilyne
333	CH₃Li	methyl lithium	¹A₁	C_3v
334	CuCH₃	monomethyl copper	¹A₁	C_3v
335	ZnCH₃	Zinc monomethyl	²A₁	C_3v
336	CH₂BH	methyleneborane	¹A₁	C_2v
337	C₂H₃	vinyl	²A^'	C_s
338	C₂H₃^-	vinyl anion	¹A^'	C_s
339	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
340	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
341	C₂H₄	Ethylene	¹A_g	D_2h
342	C₂H₄^-	Ethylene anion	²B_2g	D_2h
343	C₂H₄^-	Ethylene anion	²A_g	C_2h
344	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
345	C₂H₄⁺	Ethylene cation	²B₃	D₂
346	CH₃CH	methylmethylene	³A^"	C_s
347	CH₂SiH₂	silaethylene	¹A₁	C_2v
348	Si₂H₄	Disilene
349	Si₂H₄	Disilene
350	Si₂H₄	Disilene
351	CH₃BH₂	methylborane	¹A^'	C_s
352	C₂H₅	Ethyl radical	²A^'	C_s
353	C₂H₅^-	Ethyl anion	¹A^'	C_s
354	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
355	C₂H₅⁺	Ethyl cation	¹A^'	C_s
356	C₂H₆	Ethane	¹A_1g	D_3d
357	C₂H₆⁺	ethane cation	²A_g	C_i
358	CH₃SiH₃	methyl silane	¹A₁	C₃
359	Si₂H₆	disilane	¹E_u	D_3d
360	GeH₃CH₃	methyl germane	¹A₁	C_3v
361	LiN	Lithium Nitride	³Σ	C_∞v
362	LiN	Lithium Nitride	¹Σ	C_∞v
363	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
364	LiP	Lithium monophosphide
365	LiP	Lithium monophosphide
366	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
367	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
368	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
369	MgN	Magnesium Nitride
370	MgN	Magnesium Nitride
371	BN^-	boron nitride anion	²Σ	C_∞v
372	AlN^-	aluminum mononitride anion	²Σ	C_∞v
373	AlN⁺	aluminum mononitride cation	²Π	C_∞v
374	BP	Boron monophosphide	³Π	C_∞v
375	BP	Boron monophosphide	¹Σ	C_∞v
376	AlP	Aluminum monophosphide	³Σ	C_∞v
377	AlP	Aluminum monophosphide	³Π	C_∞v
378	AlP	Aluminum monophosphide	¹Σ	C_∞v
379	GaP	Gallium monophosphide	³Σ	C_∞v
380	GaP	Gallium monophosphide	¹Σ	C_∞v
381	GaAs	Gallium arsenide	³Π
382	GaAs	Gallium arsenide	¹Σ
383	BN	boron nitride	³Π	C_∞v
384	BN	boron nitride	¹Σ	C_∞v
385	BN⁺	boron nitride cation	²Π	C_∞v
386	AlN	Aluminum nitride	³Π_i	C_∞v
387	AlN	Aluminum nitride	¹Σ	C_∞v
388	CN	Cyano radical	²Σ	C_∞v
389	CN^-	cyanide anion	¹Σ	C_∞v
390	CN⁺	Cyano cation	¹Σ	C_∞v
391	CP	Carbon monophosphide	²Σ	C_∞v
392	CP^-	carbon monophosphide anion	¹Σ	C_∞v
393	CP⁺	carbon monophosphide cation	³Σ	C_∞v
394	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
395	SiN	Silicon nitride	²Σ	C_∞v
396	SiN^-	silicon mononitride anion	¹Σ	C_∞v
397	SiN⁺	silicon mononitride cation	³Π	C_∞v
398	SiP	Silicon monophosphide	²Π	C_∞v
399	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
400	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
401	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
402	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
403	N₂	Nitrogen diatomic
404	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
405	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
406	PN	Phosphorus mononitride	¹Σ	C_∞v
407	PN^-	phosphorus nitride anion	²Π	C_∞v
408	PN⁺	phosphorus nitride cation	²Π	C_∞v
409	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
410	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
411	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
412	As₂	Arsenic diatomic	¹Σ_g	D_∞h
413	HNB	hydrogen nitrogen boron	²Σ	C_∞v
414	HNC	hydrogen isocyanide	¹Σ	C_∞v
415	HCN	Hydrogen cyanide	¹Σ	C_∞v
416	HCN^-	Hydrogen cyanide anion	²A^'	C_s
417	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
418	HNC⁺	hydrogen isocyanide cation
419	HCP	Phosphaethyne	¹Σ	C_∞v
420	HCP⁺	Phosphaethyne cation
421	NNH	Dinitrogen monohydride	²A^'	C_s
422	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
423	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
424	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
425	LiNH₂	lithium amide
426	HBNH	Boranimine	¹Σ	C_∞v
427	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
428	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
429	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
430	H₂NN	Isodiazene
431	N₂H₂	(E)-diazene	¹A_g	C_2h
432	N₂H₂	(Z)-Diazene	¹A₁	C_2v
433	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
434	CH₂NH	Methanimine	¹A^'	C_s
435	CH₂NH⁺	Methanimine cation
436	CHNH₂	aminomethylene
437	CHNH₂⁺	Aminocarbene cation
438	CH₂PH	Phosphaethene	¹A^'	C_s
439	BH₂NH₂	Boranamine
440	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
441	N₂H₄	Hydrazine	¹A	C₂
442	N₂H₄⁺	hydrazine cation	²A_G	C_2h
443	P₂H₄	Diphosphine	¹A	C₂
444	CH₃NH₂	methyl amine	¹A^'	C_s
445	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
446	CH₃PH₂	Methyl phosphine	¹A^'	C_s
447	SiH₃NH₂	Silane, amino
448	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
449	BH₃PH₃	borane phosphine
450	BH₃NH₃	borane ammonia	¹A₁	C_3v
451	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
452	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
453	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
454	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
455	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
456	N₂H₇⁺	ammonia ammonium dimer
457	LiO	lithium oxide	²Σ	C_∞v
458	LiO^-	lithium oxide anion	¹Σ	C_∞v
459	LiO^-	lithium oxide anion	³Σ	C_∞v
460	LiO⁺	lithium oxide cation	³Σ	C_∞v
461	LiO⁺	lithium oxide cation	¹Σ	C_∞v
462	LiS	Lithium monosulfide	²Π	C_∞v
463	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
464	NaO	sodium monoxide	²Σ	C_∞v
465	NaO^-	sodium oxide anion	¹Σ	C_∞v
466	NaO⁺	sodium oxide cation	³Σ	C_∞v
467	NaS	Sodium sulfide	²Π	C_∞v
468	CuO	Copper Monoxide	²Π	C_∞v
469	LiSe	Lithium monoselenide
470	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
471	BeS	beryllium sulfide	¹Σ	C_∞v
472	MgO	magnesium oxide	¹Σ⁺	C_∞v
473	MgO^-	magnesium oxide anion	²Σ	C_∞v
474	MgO⁺	magnesium oxide cation	²Π	C_∞v
475	CaO	Calcium monoxide	¹Σ	C_∞v
476	MgS	magnesium sulfide	¹Σ	C_∞v
477	MgS^-	magnesium sulfide anion	²Σ	C_∞v
478	MgS⁺	magnesium sulfide cation	²Π	C_∞v
479	CaS	Calcium sulfide	¹Σ	C_∞v
480	ZnO	zinc monoxide	¹Σ	C_∞v
481	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
482	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
483	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
484	BO	boron monoxide	²Σ	C_∞v
485	BO^-	boron monoxide anion	¹Σ	C_∞v
486	AlO	Aluminum monoxide	²Σ	C_∞v
487	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
488	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
489	BS	boron sulfide	²Σ	C_∞v
490	BS^-	boron monosulfide anion	¹Σ	C_∞v
491	BS⁺	boron monosulfide cation	¹Σ	C_∞v
492	AlS	Aluminum sulfide	²Σ	C_∞v
493	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
494	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
495	ScO	Scandium monoxide	²Σ	C_∞v
496	GaO	Gallium monoxide	²Σ	C_∞v
497	GaS	Gallium monosulfide
498	BO⁺	boron monoxide cation	¹Σ	C_∞v
499	CO	Carbon monoxide	¹Σ	C_∞v
500	CO^-	carbon monoxide anion	²Π	C_∞v
501	CO⁺	carbon monoxide cation	²Σ	C_∞v
502	CS	carbon monosulfide	¹Σ	C_∞v
503	CS^-	carbon monosulfide anion	²Π	C_∞v
504	CS⁺	carbon monosulfide cation	²Σ	C_∞v
505	SiO	Silicon monoxide	¹Σ	C_∞v
506	SiO^-	silicon monoxide anion	²Π	C_∞v
507	SiO⁺	silicon monoxide cation	²Σ	C_∞v
508	SiS	silicon monosulfide	¹Σ	C_∞v
509	SiS^-	silicon monosulfide anion	²Π	C_∞v
510	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
511	TiO	Titanium monoxide	³Δ	C_∞v
512	CSe	Carbon monoselenide	¹Σ	C_∞v
513	CSe^-	Carbon monoselenide anion	²Π	C_∞v
514	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
515	GeO	Germanium monoxide	¹Σ	C_∞v
516	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
517	GeS	Germanium monosulfide	¹Σ	C_∞v
518	SiSe	Silicon Monoselenide
519	SiSe⁺	Silicon Monoselenide cation
520	GeSe	Germanium monoselenide
521	NO	Nitric oxide	²Π	C_∞v
522	NO^-	nitric oxide anion	³Σ	C_∞v
523	NO^-	nitric oxide anion	¹Δ	C_∞v
524	NO⁺	nitric oxide cation	¹Σ	C_∞v
525	NS	Mononitrogen monosulfide	²Π	C_∞v
526	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
527	PO	Phosphorus monoxide	²Π	C_∞v
528	PO^-	phosphorus monoxide anion	³Σ	C_∞v
529	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
530	PS	phosphorus sulfide	²Σ	C_∞v
531	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
532	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
533	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
534	VO	Vanadium monoxide	⁴Σ^-
535	AsO	Arsenic monoxide	²Π	C_∞v
536	NSe	Nitrogen monoselenide	²Π	C_∞v
537	AsS	Arsenic monosulfide	²Π	C_∞v
538	PSe	Phosphorus monoselenide	²Π	C_∞v
539	AsSe	Arsenic monoselenide	²Π	C_∞v
540	O₂	Oxygen diatomic	³Σ_g	D_∞h
541	O₂^-	oxygen diatomic anion	²Π	D_∞h
542	O₂^--	dioxygen dianion
543	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
544	SO	Sulfur monoxide	³Σ	C_∞v
545	SO	Sulfur monoxide	¹Σ	C_∞v
546	SO^-	sulfur monoxide anion	²Π	C_∞v
547	SO⁺	sulfur monoxide cation	²Π	C_∞v
548	S₂	Sulfur diatomic	³Σ_g	D_∞h
549	S₂	Sulfur diatomic	¹Σ	D_∞h
550	S₂^-	sulfur diatomic anion	²Π	D_∞h
551	S₂⁺	sulfur diatomic cation	²Π	D_∞h
552	SeO	Selenium monoxide	³Σ	C_∞v
553	SeO	Selenium monoxide	¹?	C_∞v
554	SeO^-	selenium monoxide anion	²Π	C_∞v
555	SeO⁺	selenium monoxide cation	²Π	C_∞v
556	SeS	Selenium monosulfide	³Σ	C_∞v
557	SeS^-	selenium monosulfide anion	²Π	C_∞v
558	SeS⁺	selenium monosulfide cation	²Π	C_∞v
559	Se₂	Selenium diatomic	³Σ_g	D_∞h
560	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
561	Se₂^-	selenium diatomic anion	²Π	D_∞h
562	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
563	LiOH	lithium hydroxide	¹Σ	C_∞v
564	NaOH	sodium hydroxide	¹Σ	C_∞v
565	BeOH	beryllium monohydroxide	²A^'	C_s
566	BeOH	beryllium monohydroxide	²Σ	C_∞v
567	MgOH	magnesium hydroxide	²A^'	C_s
568	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
569	HBO	Boron hydride oxide	¹Σ	C_∞v
570	HBS	hydrogen boron sulfide	¹Σ	C_∞v
571	COH	Hydroxymethylidyne
572	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
573	HCO	Formyl radical	²A^'	C_s
574	HCO^-	formyl anion	¹A^'	C_s
575	HCO⁺	Formyl cation	¹Σ	C_∞v
576	HCS	Thioformyl radical	²A^'	C_s
577	HCS^-	Thioformyl anion	¹A^'	C_s
578	HCS^-	Thioformyl anion	³A^"	C_s
579	HCS⁺	Thioformyl cation	¹Σ	C_∞v
580	HNO	Nitrosyl hydride	¹A^'	C_s
581	HNO^-	Nitrosyl hydride anion	²A^"	C_s
582	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
583	NOH	Hydroxyimidogen	³A^"	C_s
584	NOH⁺	O-protonated nitric oxide	²A^'	C_s
585	HNS	Sulfur imide	¹A^'	C_s
586	HO₂	Hydroperoxy radical	²A^"	C_s
587	HO₂^-	Hydroperoxy anion	¹A^'	C_s
588	HO₂⁺	Hydroperoxy cation	³A^"	C_s
589	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
590	HSO⁺	Sulfur Monoxide, S-protonated
591	SOH	Sulfur Hydroxide
592	SOH⁺	Sulfur Monoxide, protonated
593	H₂CO	Formaldehyde	¹A₁	C_2v
594	H₂CO^-	formaldehyde anion	²A^'	C_s
595	H₂CO^-	formaldehyde anion
596	H₂CO⁺	formaldehyde cation	²B₂	C_2v
597	H₂CS	Thioformaldehyde	¹A₁	C_2v
598	H₂CS^-	thioformaldehyde anion
599	H₂CS^-	thioformaldehyde anion
600	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
601	H₂CSe	Selenoformaldehyde
602	H₂NO	nitroxide	²B₁	C_2v
603	H₂NO	nitroxide	²A^'	C_s
604	H₂O₂	Hydrogen peroxide	¹A	C₂
605	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
606	H₂OO	water oxide
607	HOSH	hydrogen thioperoxide
608	H₂S₂	Disulfane	¹A	C₂
609	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
610	H₂Se₂	hydrogen diselenide
611	CH₂OH	Hydroxymethyl radical	²A	C₁
612	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
613	CH₃O	Methoxy radical	²A^'	C₁
614	CH₃O^-	methoxy anion	¹A₁	C_3v
615	CH₃O⁺	Methoxy cation	³A₁	C_3v
616	CH₃S	thiomethoxy	²A^'	C_3v
617	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
618	NH₂OH	hydroxylamine	¹A^'	C_s
619	NH₂OH⁺	Hydroxylamine cation
620	NH₂SH	Thiohydroxylamine
621	NH₂SH	Thiohydroxylamine
622	NH₃S	sulfidoazane
623	CH₃OH	Methyl alcohol	¹A^'	C_s
624	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
625	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
626	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
627	CH₃SH	Methanethiol	¹A^'	C_s
628	CH₃SH⁺	Methanethiol cation	²A^"	C_s
629	SiH₃OH	silanol
630	CH₃SeH	Methane selenol	¹A^'	C_s
631	NH₂OH₂⁺	protonated hydroxylamine
632	NH₃OH⁺	N-protonated hydroxylamine
633	H₂OH₂O	water dimer	¹A^'	C_s
634	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
635	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
636	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
637	LiF	lithium fluoride	¹Σ	C_∞v
638	LiCl	lithium chloride	¹Σ	C_∞v
639	LiCl^-	lithium chloride anion	²Σ	C_∞v
640	LiCl⁺	lithium chloride cation	²Π	C_∞v
641	NaF	sodium fluoride	¹Σ	C_∞v
642	NaF^-	sodium fluoride anion	²Σ	C_∞v
643	NaF⁺	sodium fluoride cation	²Σ	C_∞v
644	NaCl	Sodium Chloride	¹Σ	C_∞v
645	NaCl^-	sodium chloride anion	²Σ	C_∞v
646	NaCl⁺	sodium chloride cation	²Π	C_∞v
647	CuF	Copper monofluoride	¹Σ	C_∞v
648	LiBr	Lithium Bromide	¹Σ	C_∞v
649	LiBr^-	lithium bromide anion	²Σ	C_∞v
650	LiBr⁺	lithium bromide cation	²Π	C_∞v
651	CuCl	Copper monochloride	¹Σ	C_∞v
652	NaBr	Sodium Bromide	¹Σ	C_∞v
653	NaBr^-	sodium bromide anion	²Σ	C_∞v
654	NaBr⁺	sodium bromide cation	²Π	C_∞v
655	LiF^-	lithium fluoride anion	²Σ	C_∞v
656	LiF⁺	lithium fluoride cation	²Π	C_∞v
657	BeF	Beryllium monofluoride	²Σ	C_∞v
658	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
659	BeCl	beryllium monochloride	²Σ	C_∞v
660	MgF	Magnesium monofluoride	²Σ	C_∞v
661	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
662	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
663	CaF	Calcium monofluoride	²Σ	C_∞v
664	MgCl	magnesium monochloride	²Σ	C_∞v
665	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
666	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
667	CaCl	calcium monochloride	²Σ	C_∞v
668	TiCl	Titanium Monochloride	⁴Σ	C_∞v
669	ZnF	Zinc monofluoride	²Σ	C_∞v
670	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
671	ZnCl	Zinc monochloride	²Σ	C_∞v
672	CaBr	Calcium monobromide
673	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
674	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
675	BF	Boron monofluoride	¹Σ	C_∞v
676	BF^-	Boron monofluoride anion	²Π	C_∞v
677	BF⁺	Boron monofluoride cation	²Σ	C_∞v
678	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
679	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
680	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
681	BCl	boron monochloride	¹Σ	C_∞v
682	BCl^-	boron monochloride anion	²Π	C_∞v
683	BCl⁺	boron monochloride cation	²Σ	C_∞v
684	AlCl	Aluminum monochloride	¹Σ	C_∞v
685	AlCl^-	aluminum monochloride anion	²Π	C_∞v
686	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
687	ScF	Scandium monofluoride	¹Σ	C_∞v
688	GaF	Gallium monofluoride	¹Σ	C_∞v
689	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
690	AlBr	Aluminum monobromide
691	GaCl	Gallium monochloride	¹Σ_G	C_∞v
692	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
693	GaBr	Gallium monobromide
694	CF	Fluoromethylidyne	²Π	C_∞v
695	CF^-	carbon monofluoride anion	³Σ	C_∞v
696	CF^-	carbon monofluoride anion	¹Σ	C_∞v
697	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
698	CCl	carbon monochloride	²Π	C_∞v
699	CCl^-	carbon monochloride anion	³Σ	C_∞v
700	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
701	SiF	silicon monofluoride	²Π	C_∞v
702	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
703	SiCl	Clorosilylidyne	²Π	C_∞v
704	SiCl^-	silicon monochloride anion	³Σ	C_∞v
705	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
706	CBr	Carbon monobromide	²Π	C_∞v
707	GeF	Germanium monofluoride	²Π	C_∞v
708	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
709	GeCl	Germanium monochloride	²Π	C_∞v
710	GeCl⁺	Germanium monochloride cation
711	SiBr	Silicon monobromide	²Π	C_∞v
712	SiBr⁺	Silicon monobromide cation
713	NF	nitrogen fluoride	³Σ	C_∞v
714	NF	nitrogen fluoride	¹Σ	C_∞v
715	NF^-	nitrogen monofluorine anion	²Π	C_∞v
716	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
717	NCl	nitrogen monochloride	³Σ	C_∞v
718	NCl	nitrogen monochloride	¹Σ	C_∞v
719	NCl^-	nitrogen monochloride anion	²Π	C_∞v
720	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
721	PF	phosphorus monofluoride	³Σ	C_∞v
722	PF	phosphorus monofluoride	¹Δ	C_∞v
723	PF^-	phosphorus monofluoride anion	²Π	C_∞v
724	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
725	PCl	phosphorus chloride	³Σ	C_∞v
726	PCl	phosphorus chloride	¹Σ	C_∞v
727	PCl^-	phosphorus monochloride anion	²Π	C_∞v
728	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
729	AsF	Arsenic monofluoride	³Σ	C_∞v
730	AsCl	Arsenic monochloride	³Σ	C_∞v
731	PBr	Phosphorus monobromide
732	FO	Oxygen monofluoride	²Π	C_∞v
733	FO^-	flourine oxide anion	¹Σ	C_∞v
734	FO⁺	fluorine monoxide cation	³Σ	C_∞v
735	ClO	Monochlorine monoxide	²Π	C_∞v
736	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
737	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
738	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
739	SF	Monosulfur monofluoride	²Π	C_∞v
740	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
741	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
742	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
743	SCl	sulfur monochloride	²Π	C_∞v
744	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
745	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
746	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
747	BrO	Bromine monoxide	²Π	C_∞v
748	BrO⁺	Bromine monoxide cation
749	SeF	Selenium monofluoride	²Π	C_∞v
750	SBr	Sulfur monobromide radical
751	SBr⁺	Sulfur monobromide cation
752	SeCl	Selenium monochloride	²Π	C_∞v
753	SeBr	Selenium monobromide
754	BrCl	Bromine monochloride	¹Σ	C_∞v
755	F₂	Fluorine diatomic	¹Σ_g	D_∞h
756	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
757	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
758	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
759	ClF^-	clorine monofluoride anion	²Σ	C_∞v
760	ClF⁺	clorine monofluoride cation	²Π	C_∞v
761	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
762	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
763	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
764	BrF	Bromine monofluoride	¹Σ	C_∞v
765	BrF^-	bromine fluoride anion	²Σ	C_∞v
766	BrF⁺	bromine fluoride cation	²Π	C_∞v
767	BrCl^-	bromine chloride anion	²Σ	C_∞v
768	BrCl⁺	bromine chloride cation	²Π	C_∞v
769	Br₂	Bromine diatomic	¹Σ_g	D_∞h
770	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
771	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
772	HCF	Fluoromethylene	¹A^'	C_s
773	HCF	Fluoromethylene	³A^"	C_s
774	HSiF	fluorosilylene
775	HSiCl	Chlorosilylene
776	HSiBr	monobromosilylene
777	HOF	Hypofluorous acid	¹A^'	C_s
778	DOCl	Hypochlorous acid-d	¹A^'	C_s
779	HOCl	hypochlorous acid	¹A^'	C_s
780	HOCl⁺	hypochlorous acid cation
781	HOBr	Hypobromous acid	¹A^'	C_s
782	F₂H⁺	Fluorine, protonated	¹A^'	C_s
783	ClFH⁺	Chlorine fluoride, F-protonated
784	FClH⁺	Chlorine fluoride, Cl-protonated
785	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
786	CH₂Br	bromomethyl radical
787	CH₂F	fluoromethyl radical	²A	C_s
788	CH₂F⁺	fluoromethyl cation
789	CH₂Cl⁺	chloromethyl cation
790	CH₂Cl	chloromethyl radical	²A^'	C_s
791	CH₂Cl	chloromethyl radical	²B₁	C_2v
792	NH₂F	monofluoroamine	¹A^'	C_s
793	NH₂Cl	chloramine	¹A^'	C_s
794	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
795	CH₃F⁺	methyl fluoride cation
796	CD₃F	methylfluoride-d3	¹A₁	C_3v
797	CH₃F	Methyl fluoride	¹A₁	C_3v
798	CH₃Cl	Methyl chloride	¹A₁	C_3v
799	CH₃Cl⁺	Methyl chloride cation
800	SiH₃F	monofluorosilane	¹A₁	C_3v
801	SiH₃Cl	chlorosilane	¹A₁	C₁
802	CH₃Br	methyl bromide	¹A₁	C_3v
803	GeH₃F	monofluorogermane
804	GeH₃Cl	monochlorogermane
805	SiH₃Br	bromosilane	¹A₁	C_3v
806	NH₃Cl⁺	protonated monochloroammonia
807	CH₃ClH⁺	methyl chloride, protonated
808	NH₄Cl	Ammonium chloride
809	LiNe⁺	Lithium Neon cation
810	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
811	Ar₂	Argon diatomic	¹S_g	D_∞h
812	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
813	Li₃	Lithium trimer	²B₂	C_2v
814	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
815	C₃	carbon trimer	¹Σ_g	D_∞h
816	C₃	carbon trimer	¹A₁	C_2v
817	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
818	SiC₂	Silicon dicarbide
819	C₃H₃	cyclopropenyl radical	²A^'	C_s
820	C₃H₃	Propargyl radical	²B₁	C_s
821	C₃H₃^-	Propargyl anion	¹A^'	C_s
822	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
823	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
824	C₃H₄	cyclopropene	¹A₁	C_2v
825	CH₂CCH₂	allene	¹A₁	D_2d
826	CH₃CCH	propyne	¹A^'	C_3v
827	C₃H₅	Allyl radical	²A₂	C_2v
828	C₃H₅	Allyl radical	²A^"	C_s
829	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
830	C₃H₆	Cyclopropane	¹A₁^'	D_3h
831	CH₂CHCH₃	Propene	¹A^'	C_s
832	C₃H₇	n-Propyl radical	²A^"	C₁
833	C₃H₇⁺	cyclopropane, protonated
834	CH₃CHCH₃	Isopropyl radical	²A	C₂
835	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
836	C₃H₈	Propane	¹A₁	C_2v
837	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
838	Si₃H₈	trisilane
839	LiCN	lithium cyanide	¹Σ	C*V LiCN
840	LiCN	lithium cyanide	¹A^'	C_s
841	LiCN	lithium cyanide	¹Σ	C*V LiNC
842	NaCN	Sodium Cyanide	¹Σ	C_∞v
843	NaCN	Sodium Cyanide	¹A	C_s
844	NaCN	Sodium Cyanide	¹Σ	C_∞v
845	ZnCN	Zinc monocyanide	²Σ	C_∞v
846	ZnNC	Zinc isocyanide	²Σ	C_∞v
847	AlCN	Aluminum monocyanide
848	AlNC	Aluminum isocyanide
849	CNN	Diazocarbene
850	N₃	azide radical	²Π_g	D_∞h
851	N₃^-	azide anion	¹Σ_G	D_∞h
852	N₃⁺	azide cation	³Σ_g	D_∞h
853	N₃⁺	azide cation	³Σ	C_∞v
854	HCCN	cyanomethylene	³A^"	C_s
855	HCCN	cyanomethylene	³Σ	C_∞v
856	HCCN	cyanomethylene
857	HN₃	hydrogen azide	¹A^'	C_s
858	HN₃⁺	Hydrazoic acid cation
859	HNCNH	diiminomethane	¹A	C₂
860	CH₂N₂	diazirine	¹A₁	C_2v
861	CH₂NN	diazomethane	¹A₁	C_2v
862	NH₂CN	cyanamide	¹A^'	C_s
863	NH₂CN	cyanamide	¹A₁	C_2v
864	HNNNH⁺	1,2-Triazadienium
865	NH₂NN⁺	hydrazoic acid, protonated
866	CH₃CN	Acetonitrile	¹A₁	C_3v
867	CH₃CN^-	acetonitrile anion	²E	C_3v
868	CH₃CN^-	acetonitrile anion	²A^'	C_s
869	CH₃NC	methyl isocyanide	¹A₁	C_3v
870	CHNCH₂	2H-Azirine
871	CHNHCH	1H-Azirine
872	H₂CCNH	Ethenimine
873	H₂CNCH	methyleneaminomethylene
874	HCCNH₂	Ethynamine
875	HCNCH₂⁺	2H-Azirine cation
876	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
877	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
878	NH₂CNH⁺	cyanamide, cn protonated
879	NH₃CN⁺	cyanamide, amine protonated
880	CH₂CHNH	vinylazine	²A^"	CS cis
881	CH₂CHNH	vinylazine	²A^"	CS trans
882	NHCHNH₂	aminomethanimine	¹A	C₁
883	C₂H₅N	Aziridine	¹A^'	C₁
884	CH₂CHNH₂	aminoethene	¹A	C₁
885	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
886	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
887	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
888	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
889	CH₃CH₂NH₂	Ethylamine
890	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
891	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
892	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
893	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
894	Li₂O	dilithium oxide	¹Σ_g	D_∞h
895	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
896	Li₂S	dilithium sulfide	¹A₁	C_2v
897	Na₂O	disodium monoxide	¹Σ_g	Linear
898	Na₂O	disodium monoxide	¹A₁	C_2v
899	Na₂S	Sodium sulfide
900	Na₂S	Sodium sulfide
901	LiO₂	Lithium dioxide
902	NaO₂	Sodium superoxide
903	CCO	Dicarbon monoxide	³Σ	C_∞v
904	CCO	Dicarbon monoxide	¹Π	C_∞v
905	CNO^-	fulminate	¹Σ	C_∞v
906	NCO	isocyanato radical	²Π	C_∞v
907	NCO^-	cyanate	¹Σ	C_∞v
908	SCN	thiocyanato radical	²Π	C_∞v
909	SCN^-	thiocyanide anion	¹Σ	C_∞v
910	BO₂	Boron dioxide	²A^'	D_∞h
911	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
912	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
913	N₂O	Nitrous oxide	¹Σ	C_∞v
914	N₂O^-	Nitrous oxide anion	²A^'	C_s
915	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
916	CO₂	Carbon dioxide	¹Σ_g	D_∞h
917	CO₂^-	Carbon dioxide anion	²A₁	C_2v
918	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
919	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
920	OCS	Carbonyl sulfide	¹Σ	C_∞v
921	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
922	SiO₂	silicon dioxide	¹Σ_g	D_∞h
923	CS₂	Carbon disulfide	¹Σ_g	D_∞h
924	CS₂^-	Carbon disulfide anion	²A₁	C_2v
925	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
926	TiO₂	Titanium dioxide	¹A₁	C_2v
927	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
928	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
929	OCSe	Carbonyl selenide	¹Σ	C_∞v
930	SCSe	Carbon sulfide selenide
931	CSe₂	Carbon diselenide	¹A₁	D_∞h
932	NO₂	Nitrogen dioxide	²A₁	C_2v
933	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
934	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
935	NSO	sulfinyl amidogen
936	PO₂	Phosphorus dioxide	²A₁	C_2v
937	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
938	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
939	SNO	Nitrogen oxide sulfide
940	O₃	Ozone	¹A₁	C_s
941	O₃^-	Ozone anion	²B₁	C_2v
942	O₃⁺	Ozone cation	²A₁	C_2v
943	SO₂	Sulfur dioxide	¹A₁	C_2v
944	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
945	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
946	SSO	Disulfur monoxide	¹A^'	C_s
947	S₃	Sulfur trimer	¹A₁	C_2v
948	S₃	Sulfur trimer
949	S₃⁺	Sulfur trimer cation	²B₂	C_2v
950	SeO₂	Selenium dioxide	¹A₁	C_2v
951	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
952	HCCO	ketenyl radical	²Π	C_∞v
953	HCCO	ketenyl radical	²A^"	C_s
954	HCNO	fulminic acid	¹Σ	C_∞v
955	HCNO	fulminic acid	¹A^'	C_s
956	HNCO	Isocyanic acid	¹A^'	C_s
957	HOCN	cyanic acid	¹A^'	C_s
958	HNCS	Isothiocyanic acid
959	HNCS	Isothiocyanic acid
960	HSCN	thiocyanic acid	¹A^'	C_s
961	HCO₂^-	formate anion	¹A₁	C_2v
962	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
963	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
964	HOCO	Hydrocarboxyl radical	¹A^'	cis
965	HOCO	Hydrocarboxyl radical	¹A^'	trans
966	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
967	HNO₂	Nitrous acid	¹A^'	C_s
968	HNO₂⁺	nitrous acid cation	²A^'	C_s
969	O₃H⁺	protonated ozone	¹A^'	C_s
970	O₃H⁺	protonated ozone
971	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
972	C₂H₂O	Oxirene	¹A₁	C_2v
973	CH₂CO	Ketene	¹A₁	C_2v
974	CH₂CO⁺	Ketene cation	²B₁	C_2v
975	HCCOH	ethynol	¹A^'	C_s
976	CH₂CS	Thioketene
977	Be(OH)₂	Beryllium hydroxide
978	Be(OH)₂	Beryllium hydroxide
979	NH₂NO	Nitrosamide	¹A	C₁
980	CH₂O₂	Dioxirane	¹A₁	C_2v
981	H₂COO	Dioxymethyl radical	²A^'	C_s
982	H₂COO⁺	dioxymethyl cation	²A^'	C_s
983	HCOOH	Formic acid	¹A^'	C_s
984	HCOOH	Formic acid
985	HSSSH	trisulfane	¹A^'	C_s
986	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
987	BH₃CO	Borane carbonyl	¹A₁	C_3v
988	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
989	CH₂CHO	Vinyloxy radical	²A^"	C_s
990	CH₂COH⁺	ketene, protonated
991	CH₃CO	Acetyl radical	²A^'	C_s
992	CH₃CO^-	Acetyl anion	¹A^'	C_s
993	CH₃CO⁺	acetyl cation	¹A₁	C_3v
994	CH₂NOH	formaldoxime	¹A^'	C_s
995	CH₃NO	nitrosomethane	¹A^'	C_s
996	CHONH₂	formamide	¹A^'	Planar
997	CHONH₂	formamide	¹A	Non-Planar
998	CNOH₃	1,2-oxaziridine	¹A	C₁
999	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1000	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1001	CHSNH₂	thioformamide
1002	NHCHSH	Methanimidothioic acid
1003	CH₂OOH	CH2OOH radical	²A	C₁
1004	CH₃OO	methylperoxy radical	²A^"	C_s
1005	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1006	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1007	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1008	C₂H₄O⁺	ethylene oxide cation
1009	CH₂CHOH	ethenol	¹A^'	C_s
1010	CH₃CHO	Acetaldehyde	¹A^'	C_s
1011	CH₃CHO⁺	acetaldehyde cation
1012	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1013	C₂H₄S	Thiirane	¹A₁	C_2v
1014	CH₂CHSH	Ethenethiol
1015	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1016	NH₂CHOH⁺	Formamide, O-protonated
1017	CH₃OOH	Methyl peroxide	¹A	C₁
1018	CH₃SSH	Hydrogen methyl disulfide
1019	HSCH₂SH	Methanedithiol
1020	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1021	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1022	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1023	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1024	NH₂CH₂OH	aminomethanol
1025	CH₃CH₂OH	Ethanol	¹A^'	C_s
1026	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1027	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1028	CH₃CH₂SH	ethanethiol	¹A	C₁
1029	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1030	CH₃SCH₃⁺	dimethyl sulfide cation
1031	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1032	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1033	H₂OCH₃OH	water methanol dimer	¹A	C₁
1034	CuF₂	Copper difluoride	²Π_g	D_∞h
1035	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1036	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1037	FCN	Cyanogen fluoride	¹Σ	C_∞v
1038	ClCN	chlorocyanogen	¹Σ	C_∞v
1039	BrCN	Cyanogen bromide	¹Σ	C_∞v
1040	FBO	Boron monofluoride monoxide
1041	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1042	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1043	BeBr₂	Beryllium bromide
1044	CaBr₂	Calcium dibromide
1045	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1046	FCO	Carbonyl fluoride	²A^'	C_s
1047	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1048	ClCO	carbonyl monochloride	²A^'	C_s
1049	BF₂	Boron difluoride radical	²A₁	C_2v
1050	FNO	Nitrosyl fluoride	¹A^'	C_s
1051	ClNO	Nitrosyl chloride	¹A^'	C_s
1052	FNS	Thionitrosyl fluoride	¹A^'	C_s
1053	FSN	Thiazyl fluoride	¹A^'	C_s
1054	OPCl	Phosphorus oxychloride
1055	BrNO	Nitrosyl bromide	¹A^'	C_s
1056	CF₂	Difluoromethylene	¹A₁	D_∞h
1057	CF₂	Difluoromethylene	³B₁	C_2v
1058	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1059	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1060	CFCl	chlorofluoromethylene	¹A^'	C_s
1061	SiF₂	Silicon difluoride	¹A₁	C_2v
1062	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1063	CCl₂	dichloromethylene	¹A₁	C_2v
1064	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1065	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1066	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1067	GeF₂	Germanium difluoride	¹A₁	C_2v
1068	GeCl₂	Germanium dichloride	¹A₁	C_2v
1069	CBr₂	dibromomethylene	¹A₁	C_2v
1070	CBr₂	dibromomethylene	³B₁	C_2v
1071	FOO	Dioxygen monofluoride radical	²A^"	C_s
1072	FOO⁺	Fluorine dioxide cation
1073	ClOO	chloroperoxy radical	²A^"	C_s
1074	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1075	OClO	Chlorine dioxide	²B₁	D_∞h
1076	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1077	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1078	ClSO	Sulfur chloride oxide	²A^"	C_s
1079	ClS₂	Sulfur chloride	²A^"	C_s
1080	BrOO	Bromine dioxide
1081	OBrO	Bromine dioxide radical	²B₁	C_2v
1082	NF₂	Difluoroamino radical	²B₁	C_2v
1083	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1084	PF₂	Phosphorus difluoride
1085	PF₂⁺	Phosphorus difluoride cation
1086	FClO	chlorosyl fluoride	¹A^'	C_s
1087	F₂O	Difluorine monoxide	¹A₁	C_2v
1088	ClOF	Chlorine hypofluorite	¹A^'	C_s
1089	SF₂	sulfur difluoride	¹A₁	C_2v
1090	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1091	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1092	SCl₂	Sulfur dichloride	¹A₁	C_2v
1093	SeF₂	Selenium difluoride
1094	BrOCl	Bromine hypochlorite	¹A^'	C_s
1095	SeCl₂	Selenium Dichloride
1096	SBr₂	Sulfur dibromide
1097	SeBr₂	Selenium dibromide
1098	BrOBr	Bromine oxide	¹A₁	C_2v
1099	Br₃^-	tribromide anion
1100	SFCl	Sulfur chloride fluoride
1101	HCCF	Fluoroacetylene	¹Σ	C_∞v
1102	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1103	HCCCl	Chloroacetylene	¹Σ	C_∞v
1104	HCCBr	bromoacetylene	¹Σ	C_∞v
1105	HFCO	formyl fluoride	¹A^'	C_s
1106	HFCO⁺	formyl fluoride cation	²A^'	C_s
1107	COHCl	Formyl chloride	¹A^'	C_s
1108	COHBr	Formyl bromide	¹A^'	C_s
1109	BHF₂	Difluoroborane	¹A₁	C_2v
1110	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1111	CHCl₂	dichloromethyl radical	²B₁	C_2v
1112	CHCl₂	dichloromethyl radical	²A^'	C_s
1113	CHF₂	difluoromethyl radical	²A	C_s
1114	CHF₂⁺	difluoromethyl cation
1115	CHFCl	Chlorofluoromethyl radical
1116	CHFCl⁺	Chlorofluoromethyl cation
1117	CHCl₂⁺	dichloromethyl cation
1118	CHBr₂	dibromomethyl radical
1119	HOClO	Chlorous acid	¹A	C₁
1120	HOClO	Chlorous acid	¹A^'	C_s
1121	NHF₂	difluoramine
1122	NHCl₂	dichloroamine
1123	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1124	CH₂FCl	fluorochloromethane	¹A^'	C_s
1125	SiH₂F₂	difluorosilane
1126	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1127	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1128	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1129	CH₂Br₂	dibromomethane	¹A₁	C_2v
1130	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1131	CH₃MgBr	Methyl Magnesium Bromide
1132	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1133	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1134	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1135	C₂H₃Br	vinyl bromide	¹A^'	C_s
1136	CH₂FOH	fluoromethanol
1137	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1138	CHClCH₃	1-chloroethyl radical	²A	C₁
1139	C₂H₅F	fluoroethane	¹A^'	C_s
1140	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1141	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1142	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1143	C₄	Carbon tetramer	³Σ_g	D_∞h
1144	C₄	Carbon tetramer
1145	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1146	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1147	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1148	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1149	C₄H₄	Tetrahedrane
1150	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1151	C₄H₆	1-Methylcyclopropene	¹A	C₁
1152	C₄H₆	Cyclobutene	¹A₁	C_2v
1153	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1154	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1155	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1156	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1157	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1158	C₄H₈	methylcyclopropane	¹A^'	C_s
1159	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1160	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1161	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1162	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1163	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1164	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1165	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1166	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1167	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1168	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1169	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1170	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1171	Li₃N	trilithium nitride	¹A^'	D_3h
1172	Li₃N	trilithium nitride	¹A₁	C_3v
1173	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1174	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1175	P₄	Phosphorus tetramer	¹A₁	T_d
1176	As₄	Arsenic tetramer	¹A₁	T_d
1177	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1178	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1179	H₂CNCN	cyanamide, methylene
1180	HNCCNH	Ethenediimine
1181	C₃H₃N	acrylonitrile	¹A^'	C_s
1182	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1183	CH₃N₃	methyl azide	¹A^'	C_s
1184	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1185	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1186	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1187	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1188	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1189	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1190	H₂NCHCHNH₂	diaminoethylene
1191	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1192	CH₇N₃	triaminomethane
1193	C₄H₈	cyclobutane	¹A₁	D_2d
1194	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1195	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1196	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1197	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1198	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1199	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1200	N(SiH₃)₃	trisilylamine
1201	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1202	(CH₃)₃NH⁺	protonated trimethyl amine
1203	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1204	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1205	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1206	ONNO	NO dimer	¹A_g	trans C2H
1207	ONNO	NO dimer	¹A₁	cis C2V
1208	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1209	CO₃^--	carbonate	¹A₁^'	D_3h
1210	CS₃^--	Carbonotrithioate
1211	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1212	NO₃^-	nitrate anion	¹A₁^'	D_3h
1213	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1214	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1215	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1216	SO₃^--	Sulfate dianion
1217	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1218	S₄	Sulfur tetramer
1219	S₄	Sulfur tetramer
1220	S₄	Sulfur tetramer
1221	HCO₃^-	bicarbonate anion	¹A^'	C_s
1222	HNO₃	Nitric acid	¹A^'	C_s
1223	NH₂NO₂	nitramide	¹A^'	C_s
1224	C₃H₂O	Propadienal
1225	C₃H₂O	Propadienal
1226	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1227	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1228	H₂SO₃	Sulfurous acid	¹A^'	C_s
1229	C₂H₃NO	Nitrosoethylene
1230	CH₃NCO	methylisocyante
1231	HOCH₂CN	cyanomethanol
1232	CH₃COO^-	acetate anion	¹A^'	eclipsed
1233	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1234	CH₃ONO	Methyl nitrite	¹A^'	C₁
1235	NH₂COOH	Carbamic acid	¹A^'	C_s
1236	NH₂COOH	Carbamic acid	¹A	C₁
1237	H₃BO₃	Boric acid	¹A^'	C_3h
1238	H₃AlO₃	Aluminum hydroxide
1239	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1240	C₃H₄O	allenol	¹A^'	C_s
1241	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1242	C₃H₄O	Methylketene	¹A^'	C_s
1243	CH₂CHCHO	Acrolein	¹A^'	C_s
1244	CH₂CHCHO	Acrolein
1245	NH₂CONH₂	Urea	¹A	C₂
1246	NH₂CONH₂	Urea	¹A₁	C_2v
1247	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1248	NH₂CSNH₂	Thiourea	¹A	C₂
1249	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1250	CH₃COOH	Acetic acid	¹A^'	C_s
1251	CH₃OCHO	methyl formate	¹A^'	C_s
1252	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1253	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1254	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1255	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1256	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1257	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1258	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1259	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1260	CH₂C(OH)NH₂	1-amino vinyl alchohol
1261	CH₃C(OH)=NH	Ethaninidic acid
1262	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1263	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1264	CH₃CONH₂	Acetamide	¹A^'	C₁
1265	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1266	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1267	CH₃CSNH₂	Ethanethioamide
1268	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1269	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1270	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1271	C₃H₅OH	Cyclopropanol	¹A	C₁
1272	C₃H₆O	2-Propen-1-ol	¹A	C₁
1273	C₃H₆O	Acetone enol	¹A^'	C_s
1274	C₃H₆O	Oxetane	¹A₁	C_2v
1275	C₃H₆O	Oxetane	¹A^'	C_s
1276	C₃H₆O	Propylene oxide	¹A	C₁
1277	CH₃CH₂CHO	Propanal	¹A^'	C_s
1278	CH₃COCH₃	Acetone	¹A₁	C_2v
1279	CH₃COCH₃	Acetone	³A^"	C_s
1280	C₃H₆S	Thietane	¹A^'	C_s
1281	C₃H₆S	Thiirane, methyl-	¹A	C₁
1282	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1283	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1284	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1285	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1286	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1287	C₃H₇OH	1-Propanol	¹A^'	C_s
1288	C₃H₇OH	1-Propanol
1289	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1290	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1291	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1292	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1293	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1294	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1295	Li₂F₂	Lithium fluoride dimer
1296	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1297	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1298	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1299	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1300	FNO₂	Nitryl fluoride	¹A₁	C_2v
1301	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1302	ClNO₂	Nitryl chloride	¹A₁	C_2v
1303	ClONO	chlorine nitrite	¹A^'	CS cis
1304	BrONO	Bromine nitrite	¹A^'	CS cis
1305	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1306	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1307	CF₂O	Carbonic difluoride	¹A₁	C_2v
1308	CF₂O⁺	Carbonic difluoride cation
1309	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1310	CCl₂O	Phosgene	¹A₁	C_2v
1311	COBr₂	Carbonic dibromide	¹A₁	C_2v
1312	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1313	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1314	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1315	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1316	BF₃⁺	boron trifluoride cation
1317	BClF₂	Chlorodifluoroborane
1318	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1319	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1320	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1321	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1322	BCl₃⁺	Boron Trichloride cation
1323	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1324	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1325	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1326	ClO₃^-	chlorate anion	¹A₁	C_3v
1327	CF₃	Trifluoromethyl radical	²A₁	C_3v
1328	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1329	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1330	CF₂Cl	difluorochloromethyl radical
1331	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1332	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1333	CFCl₂	dichlorofluoromethyl radical
1334	CCl₃	Trichloromethyl radical	²A₁	C₃
1335	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1336	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1337	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1338	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1339	CBr₃	tribromomethyl radical
1340	FOOF	Perfluoroperoxide	¹A	C₂
1341	ClO₂F	Chloryl fluoride	¹A^'	C_s
1342	ClOOCl	Dichlorine dioxide	¹A	C₂
1343	FSSF	Difluorodisulfane	¹A	C₂
1344	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1345	SOCl₂	thionyl chloride	¹A^'	C_s
1346	SSCl₂	Thiothionyl chloride
1347	SeOCl₂	selenium oxychloride	¹A^'	C_s
1348	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1349	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1350	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1351	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1352	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1353	NCl₃	nitrogen trichloride	¹A₁	C_3v
1354	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1355	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1356	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1357	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1358	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1359	ClSSCl	Disulfur dichloride	¹A	C₂
1360	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1361	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1362	BrF₃	Bromine trifluoride	¹A₁	C_2v
1363	HClO₃	Chloric Acid	¹A^'	C_s
1364	HClO₃	Chloric Acid	¹A	C₁
1365	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1366	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1367	SiHF₃	trifluorosilane
1368	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1369	CHCl₃	Chloroform	¹A₁	C_3v
1370	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1371	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1372	CHFClBr	fluorochlorobromomethane	¹A	C₁
1373	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1374	CHBr₂F	dibromofluoromethane
1375	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1376	CHBr₃	bromoform	¹A₁	C_3v
1377	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1378	AsF₃H⁺	Arsenic trifluoride, protonated
1379	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1380	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1381	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1382	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1383	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1384	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1385	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1386	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1387	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1388	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1389	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1390	CH₃COF	Acetyl fluoride	¹A^'	NULL
1391	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1392	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1393	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1394	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1395	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1396	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1397	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1398	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1399	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1400	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1401	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1402	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1403	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1404	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1405	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1406	CH₂CHCH₂F	Allyl Fluoride
1407	CH₂CHCH₂F	Allyl Fluoride
1408	CH₃CHCHF	trans-1-Fluoro-1-propene
1409	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1410	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1411	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1412	CH₂FCH₂OH	2-fluoroethanol
1413	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1414	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1415	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1416	CH₂FCH₂CH₃	1-Fluoropropane
1417	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1418	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1419	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1420	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1421	B₅H₉	pentaborane9
1422	C₅H₄	pentatetraene
1423	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1424	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1425	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1426	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1427	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1428	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1429	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1430	C₅H₆	Propellane	¹A₁	D_3h
1431	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1432	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1433	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1434	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1435	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1436	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1437	C₅H₈	1,4-Pentadiene	¹A	C₂
1438	C₅H₈	2,3-Pentadiene	¹A	C₁
1439	C₅H₈	Bicyclo[1.1.1]pentane
1440	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1441	C₅H₈	Cyclopentene	¹A^'	C_s
1442	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1443	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1444	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1445	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1446	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1447	C₅H₁₀	Cyclopentane	¹A	C₁
1448	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1449	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1450	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1451	C₅H₁₂	Pentane	¹A₁	C_2v
1452	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1453	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1454	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1455	C₃H₂N₂	Malononitrile	¹A₁	C_s
1456	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1457	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1458	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1459	C₄H₄N	pyrrolide radical	²A₂	C_2v
1460	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1461	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1462	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1463	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1464	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1465	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1466	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1467	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1468	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1469	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1470	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1471	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1472	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1473	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1474	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1475	C₅H₈	Spiropentane	¹A₁	D_2d
1476	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1477	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1478	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1479	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1480	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1481	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1482	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1483	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1484	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1485	B₂O₃	diboron trioxide
1486	B₂O₃	diboron trioxide
1487	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1488	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1489	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1490	PO₄^---	phosphate	¹A₁	T_d
1491	SO₄^--	sulfate	¹A₁	T_d
1492	HOONO₂	peroxy nitric acid	¹A	C₁
1493	HSO₄^-	bisulfate anion	¹A^'	C_s
1494	CHOOCHO	diformyl ether
1495	H₂SO₄	Sulfuric acid	¹A	C₁
1496	C₃H₃NO	Isoxazole	¹A^'	C_s
1497	C₃H₃NO	Oxazole	¹A^'	C_s
1498	C₃H₃NS	Thiazole
1499	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1500	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1501	C₄H₄O	Furan	¹A₁	C₂
1502	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1503	C₄H₄S	Thiophene	¹A₁	C_2v
1504	C₄H₄Se	selenophene
1505	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1506	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1507	C₃H₄O₂	propanedial	¹A	C₁
1508	C₃H₄O₂	propenalol	¹A^'	C_s
1509	C₂H₄O₃	trioxolane124	¹A	C₂
1510	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1511	CH₂CHCONH₂	Acrylamide	¹A	C_s
1512	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1513	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1514	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1515	H₂NCH₂COOH	Glycine	¹A^'	C_s
1516	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1517	C₄H₆O	cis-2-butenal	¹A	C_s
1518	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1519	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1520	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1521	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1522	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1523	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1524	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1525	CH₂CHSCHCH₂	Divinyl sulfide
1526	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1527	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1528	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1529	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1530	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1531	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1532	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1533	C₃H₇NO	dimethylformamide	¹A^'	C_s
1534	C₃H₇NO	Propanamide	¹A^'	C₁
1535	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1536	C₄H₈O	Cyclobutanol	¹A^'	C₁
1537	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1538	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1539	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1540	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1541	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1542	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1543	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1544	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1545	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1546	C₃H₈O₂	Propylene glycol	¹A	C₁
1547	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1548	C₄H₁₀O	1-Butanol	¹A^'	C_s
1549	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1550	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1551	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1552	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1553	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1554	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1555	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1556	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1557	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1558	C₄H₉SH	1-Butanethiol
1559	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1560	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1561	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1562	FNO₃	Fluorine nitrate	¹A^'	C_s
1563	BrONO₂	Bromine nitrate	¹A^'	C_s
1564	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1565	ClO₄^-	perchlorate anion	¹A₁	T_d
1566	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1567	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1568	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1569	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1570	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1571	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1572	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1573	CF₄	Carbon tetrafluoride	¹A₁	T_d
1574	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1575	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1576	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1577	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1578	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1579	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1580	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1581	CCl₄	Carbon tetrachloride	¹A₁	T_d
1582	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1583	CBrCl₂F	bromodichlorofluoromethane
1584	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1585	CBr₂ClF	dibromochlorofluoromethane
1586	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1587	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1588	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1589	CBr₄	Carbon tetrabromide	¹A₁	T_d
1590	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1591	GeBr₄	Germanium tetrabromide
1592	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1593	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1594	SeF₄	Selenium tetrafluoride
1595	SCl₄	Sulfur tetrachloride
1596	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1597	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1598	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1599	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1600	HSO₃F	Fluorosulfonic acid	¹A	C₁
1601	CH₂ClCCCl	1,3-dichloropropyne
1602	CHCl₂CCH	3,3-dichloropropyne
1603	CHCl₂CHO	dichloroacetaldehyde
1604	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1605	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1606	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1607	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1608	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1609	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1610	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1611	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1612	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1613	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1614	CH₂FCH₂CH₂F	1,3-difluoropropane
1615	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1616	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1617	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1618	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1619	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1620	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1621	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1622	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1623	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1624	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1625	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1626	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1627	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1628	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1629	C₂H₂N₂O	Furazan
1630	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1631	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1632	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1633	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1634	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1635	C₆H₄	Benzyne	¹A₁	C_2v
1636	C₆H₅	phenyl	²A₁	C_2v
1637	C₆H₆	Prismane
1638	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1639	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1640	C₆H₆	Benzene	¹A_1g	D_6h
1641	C₆H₆	Benzvalene	¹A₁	C_2v
1642	C₆H₆	Dewar Benzene
1643	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1644	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1645	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1646	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1647	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1648	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1649	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1650	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1651	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1652	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1653	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1654	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1655	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1656	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1657	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1658	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1659	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1660	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1661	C₆H₁₀	1-Hexyne	¹A^'	C_s
1662	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1663	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1664	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1665	C₆H₁₀	2-Hexyne	¹A^'	C₁
1666	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1667	C₆H₁₀	cyclohexene	¹A	C₂
1668	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1669	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1670	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1671	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1672	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1673	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
1674	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1675	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1676	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1677	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1678	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1679	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1680	C₆H₁₂	3-methylenepentane	¹A	C₁
1681	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1682	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1683	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1684	C₆H₁₂	Cyclohexane	¹A	twist boat
1685	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1686	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1687	C₆H₁₂	hex-1-ene	¹A^'	C_s
1688	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1689	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1690	C₆H₁₄	Hexane	¹A_g	C_2h
1691	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1692	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1693	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1694	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1695	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1696	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1697	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1698	CH₃N₅	5-Aminotetrazole	¹A	C₁
1699	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1700	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1701	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1702	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1703	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1704	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1705	B₃N₃H₆	borazine	¹A₁^'	D_3h
1706	C₆H₆	Fulvene	¹A₁	C_2v
1707	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1708	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1709	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1710	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1711	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1712	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1713	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1714	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1715	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1716	C₅H₉N	Pentanenitrile	¹A^'	C_s
1717	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1718	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1719	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1720	C₅H₁₁N	Piperidine	¹A^'	NH axial
1721	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1722	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1723	C₂O₄^--	oxalate anion	¹A_g	D_2h
1724	C₂O₄^--	oxalate anion	¹A₁	D_2d
1725	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1726	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1727	C₃H₂O₃	vinylene carbonate
1728	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1729	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1730	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1731	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1732	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1733	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1734	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1735	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1736	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1737	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1738	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1739	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1740	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1741	C₄H₅NS	4-Methylthiazole	¹A	C₁
1742	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1743	C₅H₆O	2H-Pyran
1744	C₅H₆O	Pentadienal
1745	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1746	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1747	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1748	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1749	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1750	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1751	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1752	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1753	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1754	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1755	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1756	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1757	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1758	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1759	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1760	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1761	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1762	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1763	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1764	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1765	C₄H₇NO	Methacrylamide	¹A	C₁
1766	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1767	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1768	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1769	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1770	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1771	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1772	NH₂COOC₂H₅	Urethane	¹A	C₁
1773	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1774	C₅H₈O	Cyclopentanone	¹A	C₂
1775	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1776	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1777	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1778	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1779	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1780	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1781	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1782	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1783	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1784	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1785	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1786	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1787	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1788	C₄H₉NO	Butanamide	¹A	C₁
1789	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1790	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1791	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1792	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1793	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1794	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1795	C₅H₁₀O	Cyclopentanol	¹A	C₁
1796	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1797	C₅H₁₀O	Pentanal	¹A^'	C₁
1798	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1799	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1800	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1801	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1802	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1803	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1804	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1805	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1806	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1807	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1808	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1809	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1810	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1811	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1812	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1813	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1814	C₅H₁₂O	3-Pentanol	¹A	C₁
1815	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1816	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1817	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1818	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1819	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1820	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1821	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1822	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1823	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1824	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1825	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1826	C₄F₂	difluorobutadiyne
1827	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1828	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1829	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
1830	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1831	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1832	C₂ClF₃	Ethene, chlorotrifluoro-
1833	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1834	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1835	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1836	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1837	C₂Br₄	tetrabromoethene
1838	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1839	SiF₅^-	silicon pentafluoride anion
1840	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1841	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1842	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1843	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1844	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1845	BrF₅	bromine pentafluoride	¹A₁	C_4v
1846	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1847	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1848	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1849	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1850	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1851	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1852	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1853	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1854	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1855	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1856	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1857	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1858	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1859	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
1860	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1861	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1862	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1863	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1864	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1865	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1866	C₄H₈O₂	Butanoic acid	¹A	C₁
1867	C₆H₅CH₂	benzyl radical	²B₁	C_s
1868	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1869	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1870	C₆H₅CH₃	toluene	¹A^'	C_s
1871	C₇H₈	Norbornadiene	¹A₁	C_2v
1872	C₇H₁₂	Norbornane	¹A₁	C_2v
1873	C₇H₁₆	2-methylhexane	¹A	C₁
1874	C₇H₁₆	3-methylhexane	¹A	C₁
1875	C₇H₁₆	heptane	¹A₁	C_2v
1876	CH(CN)₃	tricyanomethane
1877	HN=C=C(CN)₂	Dicyanoketenimine
1878	C₆H₅NH₂	aniline	¹A^'	C_s
1879	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
1880	N₂O₅	Dinitrogen pentoxide		C₂
1881	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1882	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1883	C₅H₄O₂	furfural	¹A^'	OCCO cis
1884	C₅H₄O₂	furfural	¹A^'	OCCO trans
1885	C₆H₅O	phenoxy radical	²B₁	C_2v
1886	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1887	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1888	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1889	C₅H₅NO	2-Pyridinol	¹A^'	C_s
1890	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1891	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1892	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1893	C₅H₅NO	3-Pyridinol	¹A^'	C_s
1894	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1895	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1896	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1897	C₆H₅OH	phenol	¹A^'	C_s
1898	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1899	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1900	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1901	C₅H₈O₂	Acetylacetone	¹A	C₂
1902	C₇H₁₀	Norbornene
1903	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1904	C₆H₁₂O	Oxepane
1905	F₂CCCF₂	tetrafluoroallene
1906	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1907	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1908	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
1909	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1910	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1911	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1912	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1913	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1914	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1915	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
1916	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
1917	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1918	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1919	C₆H₅Br	bromobenzene	¹A₁	C_2v
1920	C₈H₆	Calicene	¹A₁	C_2v
1921	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1922	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1923	C₈H₈	cubane	¹A_1G	O_h
1924	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1925	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1926	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1927	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1928	C₈H₁₆	cyclooctane	¹A₁	D_4d
1929	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1930	C₈H₁₈	Octane	¹A_G	C_2h
1931	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1932	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1933	S₄N₄	Tetrasulfur tetranitride
1934	S₈	Octasulfur	¹A₁	D_4d
1935	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1936	C₄H₄N₂O₂	Uracil	¹A^'	C_s
1937	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1938	C₆H₅OCH₃	Anisole	¹A^'	C_s
1939	C₅H₉NO₂	Proline	¹A	C₁
1940	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1941	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1942	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
1943	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1944	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-
1945	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1946	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1947	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1948	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1949	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1950	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1951	C₆H₄Cl₂	1,4-dichlorobenzene
1952	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1953	C₉H₂₀	Nonane	¹A₁	C_2v
1954	C(CN)₄	tetracyanomethane	¹A₁	T_d
1955	C₈H₇N	Indole	¹A^'	C_s
1956	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1957	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
1958	C₆H₅COOH	benzoic acid	¹A^'	C_s
1959	C₃F₆	hexafluoropropene
1960	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1961	C₈H₁₈O	1-Octanol
1962	C₁₀H₈	Azulene	¹A₁	C_2v
1963	C₁₀H₈	naphthalene	¹A_g	D_2h
1964	C₁₀H₁₀	bullvalene
1965	C₁₀H₁₆	adamantane	¹A₁	T_d
1966	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
1967	C₁₀H₂₂	Decane	¹A_G	C_2h
1968	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1969	C₃F₈	perfluoropropane	¹A₁	C_2v
1970	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
1971	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1972	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
1973	C₁₂H₈	biphenylene	¹A_g	D_2h
1974	C₁₂H₁₀	biphenyl	¹A	D₂
1975	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1976	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
1977	S₂F₁₀	disulphur decafluoride
1978	C₁₃H₁₀	Fluorene
1979	C₁₄H₁₀	Anthracene	¹A_g	D_2h
1980	C₁₄H₁₄	Bibenzyl	¹A	C₂
1981	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1982	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1983	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1984	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	Li⁺	Lithium atom cation	li+
5	Na	Sodium atom	na
6	Na⁺	Sodium atom cation	na+
7	K	Potassium atom	k
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	NaH	sodium hydride	nah
11	NaH⁺	sodium hydride cation	nah+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	Be⁺	Beryllium atom cation	be+
15	Mg⁺	Magnesium atom cation	mg+
16	CaH	Calcium monohydride	cah
17	CaH⁺	Calcium monohydride cation	cah+
18	BeH₂	beryllium dihydride	beh2
19	B⁺	Boron atom cation	b+
20	BH^-	boron monohydride anion	bh-
21	BH₂^-	boron dihydride anion	bh2-
22	BH₂⁺	Boron dihydride cation	bh2+
23	BH₃	boron trihydride	bh3
24	GaH₃	Gallium trihydride	gah3
25	C^-	Carbon atom anion	c-
26	C⁺	Carbon atom cation	c+
27	Si⁺	Silicon atom cation	si+
28	Ti^-	Titanium atom anion	ti-
29	Ti⁺	Titanium atom cation	ti+
30	Sn	Tin atom	sn
31	Sn⁺	Tin cation	sn+
32	SiH^-	silicon monohydride anion	sih-
33	SiH₂	silicon dihydride	sih2
34	GeH₂^-	germylene anion	geh2-
35	CD₄	methane-d4	cd4
36	CH₂D₂	methane-d2	ch2d2
37	CH₃D	methane-d	ch3d
38	CHD₃	methane-d3	chd3
39	SnH₄	Stannane	snh4
40	N⁺	Nitrogen atom cation	n+
41	Sb	Antimony atom	sb
42	AsH⁺	Arsenic monohydride cation	ash+
43	SbH	Antimony monohydride	sbh
44	AsH₂⁺	Arsenic dihydride cation	ash2+
45	SbH₃	Stibine	sbh3
46	O⁺	Oxygen atom cation	o+
47	S⁺	Sulfur atom cation	s+
48	Cr	Chromium atom	cr
49	Te	Tellurium atom	te
50	Te⁺	Tellurium atom cation	te+
51	TeH	Telluryl radical	teh
52	H₂S^-	Hydrogen sulfide anion	h2s-
53	H₂Te	Hydrogen Telluride	h2te
54	Mn	Manganese atom	mn
55	I	Iodine atom	iodine
56	I^-	Iodine atom anion	iodine-
57	I⁺	Iodine atom cation	iodine+
58	HI	Hydrogen iodide	hi
59	HI⁺	Hydrogen iodide cation	hi+
60	H₂I⁺	Iodonium	h2i+
61	Ne⁺	Neon atom cation	ne+
62	Ar	Argon atom	ar
63	Fe	Iron atom	fe
64	Xe	Xenon atom	xe
65	XeH⁺	Xenon, protonated	xeh+
66	Co	Cobalt atom	cobalt
67	Ni	Nickel atom	ni
68	Li₂	Lithium diatomic	li2
69	LiK	Lithium Potassium	lik
70	NaK	Sodium Potassium	nak
71	NaK⁺	Sodium Potassium diatomic cation	nak+
72	K₂	Potassium diatomic	k2
73	LiBe	Lithium Beryllium	libe
74	LiMg	Lithium magnesium	limg
75	NaBe	Sodium Beryllium	nabe
76	NaMg	Sodium Magnesium	namg
77	Ca₂	Calcium diatomic	ca2
78	LiBH₄	Lithium borohydride	libh4
79	LiC	Lithium Carbide	lic
80	BC	boron monocarbide	bc
81	GeC	Germanium monocarbide	gec
82	Ge₂	Germanium diatomic	ge2
83	CCH₂	vinylidene	vinylidene
84	C₂H₇⁺	Ethane, protonated	c2h7+
85	BeN	Beryllium mononitride	ben
86	GaN	Gallium mononitride	gan
87	TiN	Titanium mononitride	tin
88	AsN	Arsenic mononitride	asn
89	AsP	Arsenic monophosphide	asp
90	SbN	Antimony nitride	sbn
91	CNH₂	Aminomethylidyne radical	cnh2
92	H₂CN	Dihydrogen cyanide radical	h2cn
93	HCNH	methyleneazane	hcnh
94	KO	Potassium monoxide	ko
95	KO⁺	Potassium monoxide cation	ko+
96	BeO	beryllium oxide	beo
97	BeO⁺	Beryllium monoxide cation	beo+
98	NS^-	nitrogen sulfide anion	ns-
99	TeO	Tellurium monoxide	teo
100	Te₂	Tellurium diatomic	te2
101	KOH	Potassium hydroxide	koh
102	HNS^-	Sulfur imide anion	hns-
103	HS₂	Thiosulfeno radical	hs2
104	HOCH	hydroxycarbene	hoch
105	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
106	NH₃O	Ammonia Oxide	nh3o
107	H₂POH	Phosphinous acid	h2poh
108	H₃PO	Phosphine oxide	h3po
109	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
110	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
111	KF	Potassium Fluoride	kf
112	KCl	Potassium Chloride	kcl
113	KBr	Potassium Bromide	kbr
114	LiI	Lithium Iodide	lii
115	NaI	Sodium Iodide	nai
116	KI	Potassium Iodide	ki
117	BeF^-	Beryllium monofluoride anion	bef-
118	ZnF⁺	Zinc monofluoride cation	znf+
119	BBr	Boron monobromide	bbr
120	AlI	Aluminum monoiodide	ali
121	SiF^-	silicon monofluoride anion	sif-
122	NBr	nitrogen monobromide	nbr
123	SbF	Antimony monofluoride	sbf
124	SbCl	Antimony monochloride	sbcl
125	BrO^-	Bromine monoxide anion	bro-
126	IO	Iodine monoxide	io
127	IF	Iodine monofluoride	if
128	ICl	Iodine monochloride	icl
129	IBr	Iodine monobromide	ibr
130	I₂	Iodine diatomic	i2
131	I₂⁺	Iodine diatomic cation	i2+
132	HCCl	Chloromethylene	hccl
133	CHBr	bromomethylene	chbr
134	HOBr⁺	Hypobromous acid cation	hobr+
135	HOI	Hypoiodous acid	hoi
136	FHF	Hydrogen difluoride	fhf
137	FHF^-	Hydrogen difluoride anion	fhf-
138	CD₃Cl	methyl chloride d3	cd3cl
139	CH₃I	methyl iodide	ch3i
140	SiH₃I	Silyl Iodide	sih3i
141	Ne₂	Neon diatomic	ne2
142	C₃H₅⁺	Allyl cation	allyl+
143	CH₃CHCH	1-propenyl radical	ch3chch
144	KCN	Potassium cyanide	kcn
145	CuCN	Copper cyanide	cucn
146	CN₂	3H-Diazirin-3-ylidene	cn2
147	NCN	Cyanoimidogen	ncn
148	HCNN	diazomethyl radical	hcnn
149	CH₃CN⁺	Acetonitrile cation	ch3cn+
150	CH₃CHN	methylmethaniminyl radical	ch3chn
151	CH₃CHNH	ethanimine	ethanimine
152	NH₂BHNH₂	diaminoborane	nh2bhnh2
153	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
154	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
155	Li₂O⁺	dilithium oxide cation	li2o+
156	NNS	Nitrogen sulfide	nns
157	PPO	Phosphorus oxide phosphide	ppo
158	GeS₂	Germanium disulfide	ges2
159	SCTe	Carbon sulfide Telluride	scte
160	AsO₂	Aresenic dioxide	aso2
161	S₃^-	Sulfur trimer anion	s3-
162	TeO₂	Tellurium Dioxide	teo2
163	CS₂H⁺	Carbon disulfide, protonated	cs2h+
164	HNNO	nitrosoazane	hnno
165	HCOO	formate neutral radical	hcoo
166	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
167	H₂O₃	Hydrogen trioxide	h2o3
168	NaOCH₃	Sodium methoxide	naoch3
169	H₂CONH₂⁺	protonated formamide	h2conh2+
170	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
171	CH₂(OH)₂	methanediol	ch2o2h2
172	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
173	CH₃CH₂O	Ethoxy radical	ethoxy
174	CH₃OCH₂	methoxymethyl radical	ch3och2
175	ICN	Cyanogen iodide	icn
176	BeF₂	Beryllium fluoride	bef2
177	MgF₂	Magnesium fluoride	mgf2
178	BeCl₂	Beryllium chloride	becl2
179	CaCl₂	Calcium Chloride	cacl2
180	INO	Nitrosyl iodide	ino
181	SF₂^-	sulfur difluoride anion	sf2-
182	F₃^-	trifluoride anion	f3-
183	Cl₃^-	trichloride anion	cl3-
184	I₃^-	triiodide	i3-
185	CH₂FI	fluoroiodomethane	ch2fi
186	CH₂ClI	chloroiodomethane	ch2cli
187	CH₂BrI	bromoiodomethane	ch2bri
188	CH₂I₂	Diiodomethane	ch2i2
189	C₂H₃I	Vinyl iodide	c2h3i
190	CH₃OCl	methyl hypochlorite	ch3ocl
191	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
192	C₂H₅I	Ethyl iodide	c2h5i
193	KrF₂	Krypton difluoride	krf2
194	XeF₂	Xenon difluoride	xef2
195	C₄H₄	cyclobutadiene	cbd
196	CH₂CHCHCH₂	1,3-Butadiene	c106990
197	B(CH₃)₃	trimethylborane	bme3
198	CH₅N₃	Guanidine	guanidine
199	CH₆N₃⁺	guanidinium	ch6n3+
200	C₃H₇N	Azetidine	azet
201	Li₂O₂	dilithium dioxide	li2o2
202	Na₂O₂	disodium dioxide	na2o2
203	K₂O₂	dipotassium dioxide	k2o2
204	CO₃	Carbon trioxide	co3
205	NO₃⁺	nitrogen trioxide cation	no3+
206	SeO₃	selenium trioxide	seo3
207	TeO₃	Tellurium trioxide	teo3
208	HSO₃	Hydroxysulfonyl radical	hso3
209	C₂H₂CO	cyclopropenone	c2h2co
210	HCCCHO	2-propynal	hcccho
211	H₂CO₃	Carbonic acid	h2co3
212	H₂CS₃	thiocarbonic acid	h2cs3
213	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
214	H₃CO₃⁺	carbonic acid, protonated	h3co3+
215	C₂H₅OO	ethylperoxy radical	c2h5oo
216	CH₃COCH₃^-	acetone anion	ch3coch3-
217	CH₃CSCH₃	Thioacetone	ch3csch3
218	C₂H₆O₂	1,2-Ethanediol	ethdiol
219	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
220	Na₂F₂	Sodium Fluoride Dimer	na2f2
221	Cl₂CS	Thiophosgene	cl2cs
222	BF₃	Borane, trifluoro-	bf3
223	AlF₃	Aluminum trifluoride	alf3
224	BBr₃	Boron tribromide	bbr3
225	AlBr₃	Aluminum Bromide	albr3
226	ClO₃	Chlorine trioxide	clo3
227	BrO₃^-	Bromate anion	bro3-
228	F₂SO	Thionyl Fluoride	f2so
229	SbF₃	Antimony Trifluoride	sbf3
230	SbCl₃	Antimony Trichloride	sbcl3
231	AsBr₃	Arsenic tribromide	asbr3
232	NI₃	Nitrogen triiodide	ni3
233	PI₃	Phosphorus triiodide	pi3
234	SF₃	Sulfur trifluoride	sf3
235	IF₃	iodone trifluoride	if3
236	CDCl₃	trichloromethane-d	cdcl3
237	CHF₂I	difluoroiodomethane	chf2i
238	CHFClI	fluorochloroiodomethane	chfcli
239	CHCl₂I	dichloroiodomethane	chcl2i
240	CHI₃	Iodoform	chi3
241	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
242	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
243	CH₂CFCH₃	2-fluoropropene	2fpro
244	CH₃CH₂CH₂Br	n-propyl bromide	prbr
245	CH₃CHBrCH₃	i-propyl bromide	iprbr
246	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
247	C₅H₅	cyclopentadienyl radical	c5h5
248	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
249	C₅H₈	1-pentyne	a1pentyne
250	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
251	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
252	C₂H₃N₃	1H-1,2,4-Triazole	c288880
253	C₄H₅N	2H-pyrrole	pyrrole2
254	C₄H₅N	3H-pyrrole	pyrrole3
255	C₄H₅N	Pyrrole	pyrrole
256	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
257	C₄H₉N	Pyrrolidine	pyrrolidine
258	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
259	ONONO	Nitrosyl nitrite	onono
260	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
261	C₃H₂O₂	Propiolic acid	c3h2o2
262	CHOCOOH	oxo acetic acid	oaa
263	H₂SeO₄	Selenic acid	h2seo4
264	H₃PO₄	Phosphoric Acid	h3po4
265	C₄H₄O	Furan	furan
266	C₄H₄O⁺	Furan cation	furan+
267	C₃H₄O₂	Methyl glyoxal	megly
268	HOCHCCHOH	allenediol	aldiol
269	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
270	CH₂CHOCHCH₂	Vinyl ether	vinylether
271	C₄H₈O	Furan, tetrahydro-	thf
272	C₄H₁₀O⁺	1-Butanol cation	butanol1+
273	ClONO₂	Chlorine nitrate	clono2
274	CCl₄⁺	Carbon tetrachloride cation	ccl4+
275	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
276	CF₃I	trifluoroiodomethane	cf3i
277	CBrCl₃	Methane, bromotrichloro-	cbrcl3
278	GeCl₄	Germanium Tetrachloride	gecl4
279	CCl₃I	trichloroiodomethane	ccl3i
280	CFClBrI	fluorochlorobromoiodomethane	cfclbri
281	CF₂I₂	difluorodiiodomethane	cf2i2
282	CCl₂I₂	dichlorodiiodomethane	ccl2i2
283	CBr₃I	tribromoiododmethane	cbr3i
284	CI₄	tetraiodomethane	ci4
285	SiI₄	silicon tetraiodide	sii4
286	HClO₄	perchloric acid	hclo4
287	CF₃OH	trifluoromethanol	cf3oh
288	CHClCCHCl	1,3-dichloroallene	chclcchcl
289	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
290	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
291	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
292	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
293	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
294	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
295	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
296	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
297	C₄H₉F	1-fluorobutane	butaf1
298	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
299	XeF₄	Xenon tetrafluoride	xef4
300	C₆H₅^-	phenyl anion	phenyl-
301	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
302	C₆H₆⁺	Benzene cation	c6h6+
303	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
304	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
305	C₆H₁₂	(Z)-hex-2-ene	z2hexene
306	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
307	C₄H₄N₂	Pyrazine	pyrazine
308	C₄H₄N₂	Pyridazine	pyridazine
309	C₅H₅N	E-2,4-pentadienenitrile	bdcn
310	C₅H₅N	Pyridine	pyridine
311	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
312	Li₂CO₃	Lithium Carbonate	li2co3
313	Na₂CO₃	Sodium Carbonate	na2co3
314	C₄H₄O₂	2(5H)-Furanone	furanone
315	C₅H₆O	2-methylfuran	furan2m
316	C₅H₆O	3-Methylfuran	furan3m
317	C₄H₆O₂	Crotonic Acid	crot
318	C₄H₇NO	Ethoxyacetonitrile	etoaccn
319	C₃H₇ONO	Propyl nitrite	prono
320	C₅H₁₂O	2-Pentanol	peol2
321	C₅H₁₂O	Butane, 1-methoxy-	meobu
322	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
323	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
324	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
325	C₂FCl₃	fluorotrichloroethene	c2fcl3
326	SF₅	Sulfur pentafluoride	sf5
327	SbCl₅	Antimony pentachloride	sbcl5
328	IF₅	pentafluoroiodine	if5
329	CCl₃CHO	trichloroacetaldehyde	ccl3cho
330	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
331	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
332	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
333	C₇H₈	cycloheptatriene	cht
334	C₇H₈	Quadricyclane	qucy
335	C₇H₁₄	cycloheptane	c7h14
336	C₆H₇N	2-Methylpyridine	mp
337	C₆H₁₃N	2-Methylpiperidine	pip2m
338	C₆H₁₃N	cyclohexanamine	cham
339	C₆H₁₅N	triethylamine	tea
340	C₆H₅SH	Benzenethiol	phsh
341	C₄H₈O₂S	Sulfolane	sulfolane
342	CH(C₂H₃)₃	trivinyl methane	tvm
343	C₆H₁₂O	hexanal	c6h12o
344	C₃H₇OC₃H₇	di-n-propyl ether	propr
345	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
346	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
347	C₈H₆	benzocyclobutadiene	bcbd
348	C₈H₆	Pentalene	pentalene
349	CH₃C₆H₄CH₃	meta-xylene	mxylene
350	CH₃C₆H₄CH₃	paraxylene	pxylene
351	C₆H₅CN	phenyl cyanide	phcn
352	C₄O₄^--	squarate dianion	c4o4--
353	C₆H₁₂O₂	Methyl pivalate	c598981
354	C₄F₄	tetrafluorcyclobutadiene	c4f4
355	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
356	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
357	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
358	IF₇	Iodine heptafluoride	if7
359	C₆H₄F₂	metadifluorobenzene	mdfb
360	C₉H₈	Indene	indene
361	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
362	C₉H₁₂	n-propyl benzene	prbz
363	C₅H₄N₄	purine	purine
364	CH₃COC₆H₅	acetophenone	acph
365	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
366	C₆N₄	Tetracyanoethylene	tcne
367	C₄F₆	perfluorobutadiene	c4f6
368	Fe(CO)₅	Iron pentacarbonyl	ipc
369	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
370	C₁₂H₁₀	Heptalene	heptalene
371	C₁₄H₁₀	Phenanthrene	phenanthrene
372	C₁₆H₁₀	Pyrene	pyrene
373	C₁₈H₁₂	Tetracene	tetracene
374	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