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

List of which calculations are completed at mPW1PW91 /6-31G

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 cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH^-	sodium hydride anion	²Σ	C_∞v
33	NaH⁺	sodium hydride cation	²Σ	C_∞v
34	KH	Potassium hydride	¹Σ	C_∞v
35	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
36	CuH	Copper monohydride	¹Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
65	B	Boron atom	²P	K_h
66	B	Boron atom	⁴P	K_h
67	B^-	Boron atom anion	³P	K_h
68	B⁺	Boron atom cation	¹S	K_h
69	Al	Aluminum atom	²P	K_h
70	Al^-	Aluminum atom anion	³P	K_h
71	Al⁺	Aluminum atom cation	¹S	K_h
72	Sc	Scandium atom	²D	K_h
73	Sc⁺	Scandium cation	³D	K_h
74	Ga	Gallium atom	²P
75	Ga^-	Gallium atom anion	³P	O_h
76	Ga⁺	Gallium atom cation	¹S
77	BH	Boron monohydride	¹Σ	C_∞v
78	BH	Boron monohydride	³Π	C_∞v
79	BH^-	boron monohydride anion	²Π	C_∞v
80	BH^-	boron monohydride anion	⁴Σ	C_∞v
81	BH⁺	boron monohydride cation	²Σ	C_∞v
82	AlH	aluminum monohydride	¹Σ	C_∞v
83	AlH^-	aluminum monohydride anion	²Π	C_∞v
84	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
85	ScH	Scandium monohydride	¹Σ	C_∞v
86	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
87	GaH	Gallium monohydride	¹Σ	C_∞v
88	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
89	BH₂	boron dihydride	²A₁	C_2v
90	BH₂^-	boron dihydride anion	³B₁	C_2v
91	BH₂^-	boron dihydride anion	¹A₁	C_2v
92	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
93	AlH₂	aluminum dihydride	²A₁	C_2v
94	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
95	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
96	BH₃	boron trihydride	¹A₁^'	D_3h
97	BH₃^-	boron trihydride anion	²A₂^"	D_3h
98	BH₃⁺	boron trihydride cation	²E^'	D_3h
99	BH₃⁺	boron trihydride cation	²B₂	C_2v
100	BH₃⁺	boron trihydride cation		C_2v
101	AlH₃	aluminum trihydride	¹A₁^'	D_3h
102	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
103	AlH₃^-	aluminum trihydride anion		C_3v
104	AlH₃⁺	aluminum trihydride cation	²E	D_3h
105	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
106	ScH₃	Scandium trihydride	¹A₁^'	D_3h
107	ScH₃	Scandium trihydride	¹A₁	C_3v
108	GaH₃	Gallium trihydride	¹A₁^'	D_3h
109	BH₄	borohydride	²B₂	C_2v
110	BH₄^-	borohydride anion	¹A₁	T_d
111	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
112	C	Carbon atom	³P₀	K_h
113	C	Carbon atom	³P₁	K_h
114	C^-	Carbon atom anion	⁴S	K_h
115	C^-	Carbon atom anion	²D	K_h
116	C⁺	Carbon atom cation	²P	K_h
117	Si	Silicon atom	³P	K_h
118	Si	Silicon atom	¹S	K_h
119	Si^-	Silicon atom anion	⁴S	K_h
120	Si⁺	Silicon atom cation	²P	K_h
121	Ti	Titanium atom	³F	K_h
122	Ge	Germanium atom	³P	K_h
123	Ge^-	Germanium anion	⁴S	K_h
124	Ge⁺	Germanium cation	²P	K_h
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄^-	Methane anion	²A₁	C_3v
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	HeLi⁺	Helium Lithium cation
288	NeH	neon hydrogen	²Σ	C_∞v
289	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
290	ArH⁺	Argon hydride cation	¹Σ	C_∞v
291	KrH⁺	Protonated Krypton	¹Σ	C_∞v
292	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
295	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
296	NaLi	lithium sodium	¹Σ	C_∞v
297	NaLi^-	lithium sodium anion	²Σ	C_∞v
298	NaLi⁺	lithium sodium cation	²Σ	C_∞v
299	LiK	Lithium Potassium	¹Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	NaK	Sodium Potassium	¹Σ	C_∞v
304	NaK⁺	Sodium Potassium diatomic cation		1
305	K₂	Potassium diatomic	¹Σ_g	D_∞h
306	Cu₂	Copper diatomic	¹Σ_g	D_∞h
307	LiBe	Lithium Beryllium	²Σ	C_∞v
308	LiMg	Lithium magnesium	²Σ	C_∞v
309	NaBe	Sodium Beryllium	²Σ	C_∞v
310	NaMg	Sodium Magnesium	²Σ	C_∞v
311	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
312	Be₂	Beryllium diatomic	³Π_g	D_∞h
313	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
314	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
315	BeMg	Beryllium Magnesium	¹Σ	C_∞v
316	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
317	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
318	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
319	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
320	LiB	Lithium boride	³Π	C_∞v
321	LiAl	Lithium Aluminum
322	NaAl	Sodium aluminum	¹Σ	C_∞v
323	BeB	Beryllium monoboride	²Π	C_∞v
324	B₂	Boron diatomic	³Σ_g	D_∞h
325	B₂	Boron diatomic	¹Σ_g	D_∞h
326	B₂	Boron diatomic	⁵Σ_u	D_∞h
327	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
328	B₂⁺	Boron diatomic cation	²Π	D_∞h
329	BAl	Boron Aluminum	³Σ	C_∞v
330	Al₂	Aluminum diatomic	³Σ_g	D_∞h
331	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
332	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
333	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
334	BGa	Boron Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	¹Σ	C_∞v
337	Ga₂	Gallium diatomic	³P_iu
338	HBBH	Diborane(2)	³Σ_G	D_∞h
339	LiBH₄	Lithium borohydride	¹A₁	C_3v
340	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
341	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
342	B₂H₆	Diborane	¹A_g	D_2h
343	B₂H₆⁺	Diborane cation
344	Al₂H₆	dialane	¹A_G	D_2h
345	Ga₂H₆	digallane	¹A_G	D_2h
346	LiC	Lithium Carbide	⁴Σ	C_∞v
347	BeC	Beryllium Carbide	³Σ^-	C_∞v
348	BeC	Beryllium Carbide
349	CaC	Calcium monocarbide
350	BC	boron monocarbide	⁴Σ^-	C_∞v
351	BC	boron monocarbide	²Π	C_∞v
352	BC^-	boron monocarbide anion	³Π_u	C_∞v
353	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
354	BC⁺	boron monocarbide cation	³Σ	C_∞v
355	BC⁺	boron monocarbide cation	¹Σ	C_∞v
356	AlC	Aluminum carbide	⁴Σ	C_∞v
357	BSi	Boron silicide	⁴Σ	C_∞v
358	BSi	Boron silicide	²Σ	C_∞v
359	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
360	C₂	Carbon diatomic	³Π_u	D_∞h
361	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	²Π	D_∞h
364	SiC	silicon monocarbide	³Σ	C_∞v
365	SiC	silicon monocarbide	¹Σ	C_∞v
366	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
367	SiC⁺	silicon monocarbide cation	²Π	C_∞v
368	Si₂	Silicon diatomic	³Σ_g	D_∞h
369	Si₂	Silicon diatomic	¹Σ_g	D_∞h
370	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
371	Si₂⁺	silcon diatomic cation	²Π	D_∞h
372	GeC	Germanium monocarbide	¹Σ	C_∞v
373	GeC	Germanium monocarbide
374	SiGe	Silicon Germanium
375	Ge₂	Germanium diatomic	³Σ_g	D_∞h
376	C₂H	Ethynyl radical	²Σ	C_∞v
377	C₂H^-	Ethynyl anion	¹Σ	C_∞v
378	C₂H⁺	Ethynyl cation	³Π	C_∞v
379	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
380	ZnCH₂	Zinc methylene	³B₁	C_2v
381	ZnCH₂	Zinc methylene	¹A₁	C_2v
382	ZnCH₂	Zinc methylene	¹A^'	C_s
383	C₂H₂	Acetylene	¹Σ_g	D_∞h
384	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
385	C₂H₂⁺	acetylene cation
386	CCH₂	vinylidene	¹A₁	C_2v
387	CCH₂	vinylidene	³B₂	C_2v
388	H₂CC^-	vinylidene anion
389	HCCH^-	acetylene anion
390	HCCH^-	acetylene anion
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	CH₃Li	methyl lithium	¹A₁	C_3v
396	CuCH₃	monomethyl copper	¹A₁	C_3v
397	ZnCH₃	Zinc monomethyl	²A₁	C_3v
398	CH₂BH	methyleneborane	¹A₁	C_2v
399	C₂H₃	vinyl	²A^'	C_s
400	C₂H₃^-	vinyl anion	¹A^'	C_s
401	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
402	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
403	C₂H₄	Ethylene	¹A_g	D_2h
404	C₂H₄^-	Ethylene anion	²B_2g	D_2h
405	C₂H₄^-	Ethylene anion	²A_g	C_2h
406	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
407	C₂H₄⁺	Ethylene cation	²B₃	D₂
408	CH₃CH	methylmethylene	³A^"	C_s
409	CH₂SiH₂	silaethylene	¹A₁	C_2v
410	Si₂H₄	Disilene
411	Si₂H₄	Disilene
412	Si₂H₄	Disilene
413	CH₃BH₂	methylborane	¹A^'	C_s
414	C₂H₅	Ethyl radical	²A^'	C_s
415	C₂H₅^-	Ethyl anion	¹A^'	C_s
416	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
417	C₂H₆	Ethane	¹A_1g	D_3d
418	C₂H₆	Ethane	¹A₁^'	D_3h
419	C₂H₆⁺	ethane cation	²B_g	C_2h
420	C₂H₆⁺	ethane cation	²A_g	C_i
421	CH₃SiH₃	methyl silane	¹A₁	C₃
422	Si₂H₆	disilane	¹E_u	D_3d
423	GeH₃CH₃	methyl germane	¹A₁	C_3v
424	C₂H₇⁺	Ethane, protonated	¹A	C₂
425	LiN	Lithium Nitride	³Σ	C_∞v
426	LiN	Lithium Nitride	¹Σ	C_∞v
427	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
428	LiP	Lithium monophosphide
429	LiP	Lithium monophosphide
430	BeN	Beryllium mononitride	⁴Σ	C_∞v
431	BeN	Beryllium mononitride	²Π	C_∞v
432	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
433	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
435	MgN	Magnesium Nitride
436	MgN	Magnesium Nitride
437	BN^-	boron nitride anion	²Σ	C_∞v
438	AlN^-	aluminum mononitride anion	²Σ	C_∞v
439	AlN⁺	aluminum mononitride cation	²Π	C_∞v
440	BP	Boron monophosphide	³Π	C_∞v
441	BP	Boron monophosphide	¹Σ	C_∞v
442	AlP	Aluminum monophosphide	³Σ	C_∞v
443	AlP	Aluminum monophosphide	³Π	C_∞v
444	AlP	Aluminum monophosphide	¹Σ	C_∞v
445	GaN	Gallium mononitride	³Π	C_∞v
446	GaN	Gallium mononitride	¹Σ	C_∞v
447	GaP	Gallium monophosphide	³Σ	C_∞v
448	GaP	Gallium monophosphide	¹Σ	C_∞v
449	GaAs	Gallium arsenide	³Π
450	GaAs	Gallium arsenide	¹Σ
451	BN	boron nitride	³Π	C_∞v
452	BN	boron nitride	¹Σ	C_∞v
453	BN⁺	boron nitride cation	²Π	C_∞v
454	AlN	Aluminum nitride	³Π_i	C_∞v
455	AlN	Aluminum nitride	¹Σ	C_∞v
456	CN	Cyano radical	²Σ	C_∞v
457	CN^-	cyanide anion	¹Σ	C_∞v
458	CN⁺	Cyano cation	¹Σ	C_∞v
459	CP	Carbon monophosphide	²Σ	C_∞v
460	CP^-	carbon monophosphide anion	¹Σ	C_∞v
461	CP⁺	carbon monophosphide cation	³Σ	C_∞v
462	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
463	SiN	Silicon nitride	²Σ	C_∞v
464	SiN^-	silicon mononitride anion	¹Σ	C_∞v
465	SiN⁺	silicon mononitride cation	³Π	C_∞v
466	SiP	Silicon monophosphide	²Π	C_∞v
467	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
469	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
470	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
471	N₂	Nitrogen diatomic
472	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
473	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
474	PN	Phosphorus mononitride	¹Σ	C_∞v
475	PN^-	phosphorus nitride anion	²Π	C_∞v
476	PN⁺	phosphorus nitride cation	²Π	C_∞v
477	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
478	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
479	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
480	AsN	Arsenic mononitride	¹Σ	C_∞v
481	AsP	Arsenic monophosphide	¹Σ	C_∞v
482	As₂	Arsenic diatomic	¹Σ_g	D_∞h
483	HNB	hydrogen nitrogen boron	²Σ	C_∞v
484	HNC	hydrogen isocyanide	¹Σ	C_∞v
485	HCN	Hydrogen cyanide	¹Σ	C_∞v
486	HCN^-	Hydrogen cyanide anion	²A^'	C_s
487	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
488	HNC⁺	hydrogen isocyanide cation
489	HCP	Phosphaethyne	¹Σ	C_∞v
490	HCP⁺	Phosphaethyne cation
491	NNH	Dinitrogen monohydride	²A^'	C_s
492	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
493	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
494	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
495	LiNH₂	lithium amide
496	HBNH	Boranimine	¹Σ	C_∞v
497	CNH₂	Aminomethylidyne radical	²B₂	C_2v
498	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
499	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
500	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
501	HCNH	methyleneazane	²A^'	CS cis
502	HCNH	methyleneazane	²A^'	CS trans
503	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
504	H₂NN	Isodiazene
505	N₂H₂	(E)-diazene	¹A_g	C_2h
506	N₂H₂	(Z)-Diazene	¹A₁	C_2v
507	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
508	CH₂NH	Methanimine	¹A^'	C_s
509	CH₂NH⁺	Methanimine cation
510	CHNH₂	aminomethylene
511	CHNH₂⁺	Aminocarbene cation
512	CH₂PH	Phosphaethene	¹A^'	C_s
513	BH₂NH₂	Boranamine
514	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
515	N₂H₄	Hydrazine	¹A	C₂
516	N₂H₄⁺	hydrazine cation	²A_G	C_2h
517	P₂H₄	Diphosphine	¹A	C₂
518	CH₃NH₂	methyl amine	¹A^'	C_s
519	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
520	CH₃PH₂	Methyl phosphine	¹A^'	C_s
521	SiH₃NH₂	Silane, amino
522	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
523	BH₃PH₃	borane phosphine
524	BH₃NH₃	borane ammonia	¹A₁	C_3v
525	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
526	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
527	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
528	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
529	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
530	N₂H₇⁺	ammonia ammonium dimer
531	LiO	lithium oxide	²Σ	C_∞v
532	LiO^-	lithium oxide anion	¹Σ	C_∞v
533	LiO^-	lithium oxide anion	³Σ	C_∞v
534	LiO⁺	lithium oxide cation	³Σ	C_∞v
535	LiO⁺	lithium oxide cation	¹Σ	C_∞v
536	LiS	Lithium monosulfide	²Π	C_∞v
537	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
538	NaO	sodium monoxide	²Σ	C_∞v
539	NaO^-	sodium oxide anion	¹Σ	C_∞v
540	NaO⁺	sodium oxide cation	³Σ	C_∞v
541	KO	Potassium monoxide	²Σ	C_∞v
542	KO⁺	Potassium monoxide cation	³Σ	C_∞v
543	NaS	Sodium sulfide	²Π	C_∞v
544	CuO	Copper Monoxide	²Π	C_∞v
545	LiSe	Lithium monoselenide
546	BeO	beryllium oxide	¹Σ	C_∞v
547	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
548	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
549	BeS	beryllium sulfide	¹Σ	C_∞v
550	MgO	magnesium oxide	¹Σ⁺	C_∞v
551	MgO^-	magnesium oxide anion	²Σ	C_∞v
552	MgO⁺	magnesium oxide cation	²Π	C_∞v
553	CaO	Calcium monoxide	¹Σ	C_∞v
554	MgS	magnesium sulfide	¹Σ	C_∞v
555	MgS^-	magnesium sulfide anion	²Σ	C_∞v
556	MgS⁺	magnesium sulfide cation	²Π	C_∞v
557	CaS	Calcium sulfide	¹Σ	C_∞v
558	ZnO	zinc monoxide	¹Σ	C_∞v
559	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
560	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
561	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
562	BO	boron monoxide	²Σ	C_∞v
563	BO^-	boron monoxide anion	¹Σ	C_∞v
564	AlO	Aluminum monoxide	²Σ	C_∞v
565	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
566	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
567	BS	boron sulfide	²Σ	C_∞v
568	BS^-	boron monosulfide anion	¹Σ	C_∞v
569	BS⁺	boron monosulfide cation	¹Σ	C_∞v
570	AlS	Aluminum sulfide	²Σ	C_∞v
571	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
572	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
573	ScO	Scandium monoxide	²Σ	C_∞v
574	GaO	Gallium monoxide	²Σ	C_∞v
575	GaS	Gallium monosulfide
576	BO⁺	boron monoxide cation	¹Σ	C_∞v
577	CO	Carbon monoxide	¹Σ	C_∞v
578	CO	Carbon monoxide	³Π	C_∞v
579	CO^-	carbon monoxide anion	²Π	C_∞v
580	CO⁺	carbon monoxide cation	²Σ	C_∞v
581	CS	carbon monosulfide	¹Σ	C_∞v
582	CS^-	carbon monosulfide anion	²Π	C_∞v
583	CS⁺	carbon monosulfide cation	²Σ	C_∞v
584	SiO	Silicon monoxide	¹Σ	C_∞v
585	SiO^-	silicon monoxide anion	²Π	C_∞v
586	SiO⁺	silicon monoxide cation	²Σ	C_∞v
587	SiS	silicon monosulfide	¹Σ	C_∞v
588	SiS^-	silicon monosulfide anion	²Π	C_∞v
589	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
590	TiO	Titanium monoxide	³Δ	C_∞v
591	CSe	Carbon monoselenide	¹Σ	C_∞v
592	CSe^-	Carbon monoselenide anion	²Π	C_∞v
593	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
594	GeO	Germanium monoxide	¹Σ	C_∞v
595	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
596	GeS	Germanium monosulfide	¹Σ	C_∞v
597	SiSe	Silicon Monoselenide
598	SiSe⁺	Silicon Monoselenide cation
599	GeSe	Germanium monoselenide
600	NO	Nitric oxide	²Π	C_∞v
601	NO^-	nitric oxide anion	³Σ	C_∞v
602	NO^-	nitric oxide anion	¹Δ	C_∞v
603	NO⁺	nitric oxide cation	¹Σ	C_∞v
604	NS	Mononitrogen monosulfide	²Π	C_∞v
605	NS^-	nitrogen sulfide anion	³Σ	C_∞v
606	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
607	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
608	PO	Phosphorus monoxide	²Π	C_∞v
609	PO^-	phosphorus monoxide anion	³Σ	C_∞v
610	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
611	PS	phosphorus sulfide	²Σ	C_∞v
612	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
613	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
614	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
615	VO	Vanadium monoxide	⁴Σ^-
616	AsO	Arsenic monoxide	²Π	C_∞v
617	NSe	Nitrogen monoselenide	²Π	C_∞v
618	AsS	Arsenic monosulfide	²Π	C_∞v
619	PSe	Phosphorus monoselenide	²Π	C_∞v
620	AsSe	Arsenic monoselenide	²Π	C_∞v
621	O₂	Oxygen diatomic	³Σ_g	D_∞h
622	O₂	Oxygen diatomic	¹Δ_g	D_∞h
623	O₂^-	oxygen diatomic anion	²Π	D_∞h
624	O₂^--	dioxygen dianion
625	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
626	SO	Sulfur monoxide	³Σ	C_∞v
627	SO	Sulfur monoxide	¹Σ	C_∞v
628	SO^-	sulfur monoxide anion	²Π	C_∞v
629	SO⁺	sulfur monoxide cation	²Π	C_∞v
630	S₂	Sulfur diatomic	³Σ_g	D_∞h
631	S₂	Sulfur diatomic	¹Σ	D_∞h
632	S₂^-	sulfur diatomic anion	²Π	D_∞h
633	S₂⁺	sulfur diatomic cation	²Π	D_∞h
634	SeO	Selenium monoxide	³Σ	C_∞v
635	SeO	Selenium monoxide	¹?	C_∞v
636	SeO^-	selenium monoxide anion	²Π	C_∞v
637	SeO⁺	selenium monoxide cation	²Π	C_∞v
638	SeS	Selenium monosulfide	³Σ	C_∞v
639	SeS^-	selenium monosulfide anion	²Π	C_∞v
640	SeS⁺	selenium monosulfide cation	²Π	C_∞v
641	Se₂	Selenium diatomic	³Σ_g	D_∞h
642	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
643	Se₂^-	selenium diatomic anion	²Π	D_∞h
644	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
645	LiOH	lithium hydroxide	¹Σ	C_∞v
646	NaOH	sodium hydroxide	¹Σ	C_∞v
647	KOH	Potassium hydroxide	¹Σ	C_∞v
648	BeOH	beryllium monohydroxide	²A^'	C_s
649	BeOH	beryllium monohydroxide	²Σ	C_∞v
650	MgOH	magnesium hydroxide	²A^'	C_s
651	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
652	HBO	Boron hydride oxide	¹Σ	C_∞v
653	HBS	hydrogen boron sulfide	¹Σ	C_∞v
654	COH	Hydroxymethylidyne
655	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
656	HCO	Formyl radical	²A^'	C_s
657	HCO^-	formyl anion	¹A^'	C_s
658	HCO⁺	Formyl cation	¹Σ	C_∞v
659	HCS	Thioformyl radical	²A^'	C_s
660	HCS^-	Thioformyl anion	¹A^'	C_s
661	HCS⁺	Thioformyl cation	¹Σ	C_∞v
662	HNO	Nitrosyl hydride	¹A^'	C_s
663	HNO^-	Nitrosyl hydride anion	²A^"	C_s
664	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
665	NOH	Hydroxyimidogen	³A^"	C_s
666	NOH⁺	O-protonated nitric oxide	²A^'	C_s
667	HNS	Sulfur imide	¹A^'	C_s
668	HNS^-	Sulfur imide anion	²A	C_s
669	HO₂	Hydroperoxy radical	²A^"	C_s
670	HO₂^-	Hydroperoxy anion	¹A^'	C_s
671	HO₂⁺	Hydroperoxy cation	³A^"	C_s
672	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
673	HSO⁺	Sulfur Monoxide, S-protonated
674	SOH	Sulfur Hydroxide
675	SOH⁺	Sulfur Monoxide, protonated
676	HS₂	Thiosulfeno radical	²A^"	C_s
677	H₂CO	Formaldehyde	¹A₁	C_2v
678	H₂CO^-	formaldehyde anion	²A^'	C_s
679	H₂CO^-	formaldehyde anion
680	H₂CO⁺	formaldehyde cation	²B₂	C_2v
681	HOCH	hydroxycarbene	¹A^'	CS trans
682	HOCH	hydroxycarbene	¹A^'	CS cis
683	H₂CS	Thioformaldehyde	¹A₁	C_2v
684	H₂CS^-	thioformaldehyde anion
685	H₂CS^-	thioformaldehyde anion
686	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
687	H₂CSe	Selenoformaldehyde
688	H₂NO	nitroxide	²B₁	C_2v
689	H₂NO	nitroxide	²A^'	C_s
690	H₂O₂	Hydrogen peroxide	¹A	C₂
691	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
692	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
693	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
694	H₂OO	water oxide
695	HOSH	hydrogen thioperoxide
696	H₂S₂	Disulfane	¹A	C₂
697	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
698	H₂Se₂	hydrogen diselenide
699	CH₂OH	Hydroxymethyl radical	²A	C₁
700	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
701	CH₃O	Methoxy radical	²A^'	C₁
702	CH₃O^-	methoxy anion	¹A₁	C_3v
703	CH₃O⁺	Methoxy cation	³A₁	C_3v
704	CH₃S	thiomethoxy	²A^'	C_3v
705	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
706	NH₂OH	hydroxylamine	¹A^'	C_s
707	NH₂OH⁺	Hydroxylamine cation
708	NH₃O	Ammonia Oxide	¹A₁	C_3v
709	H₂POH	Phosphinous acid	¹A₁^'	CS trans
710	H₂POH	Phosphinous acid	¹A₁^'	CS cis
711	H₃PO	Phosphine oxide	¹A₁	C_3v
712	NH₂SH	Thiohydroxylamine
713	NH₂SH	Thiohydroxylamine
714	NH₃S	sulfidoazane
715	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
716	CH₃OH	Methyl alcohol	¹A^'	C_s
717	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
718	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
719	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
720	CH₃OH⁺	Methyl alcohol cation	²A	C₁
721	CH₃SH	Methanethiol	¹A^'	C_s
722	CH₃SH⁺	Methanethiol cation	²A^"	C_s
723	SiH₃OH	silanol
724	CH₃SeH	Methane selenol	¹A^'	C_s
725	NH₂OH₂⁺	protonated hydroxylamine
726	NH₃OH⁺	N-protonated hydroxylamine
727	H₂OH₂O	water dimer	¹A^'	C_s
728	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
729	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
730	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
731	LiF	lithium fluoride	¹Σ	C_∞v
732	LiCl	lithium chloride	¹Σ	C_∞v
733	LiCl^-	lithium chloride anion	²Σ	C_∞v
734	LiCl⁺	lithium chloride cation	²Π	C_∞v
735	NaF	sodium fluoride	¹Σ	C_∞v
736	NaF^-	sodium fluoride anion	²Σ	C_∞v
737	NaF⁺	sodium fluoride cation	²Σ	C_∞v
738	NaCl	Sodium Chloride	¹Σ	C_∞v
739	NaCl^-	sodium chloride anion	²Σ	C_∞v
740	NaCl⁺	sodium chloride cation	²Π	C_∞v
741	CuF	Copper monofluoride	¹Σ	C_∞v
742	LiBr	Lithium Bromide	¹Σ	C_∞v
743	LiBr^-	lithium bromide anion	²Σ	C_∞v
744	LiBr⁺	lithium bromide cation	²Π	C_∞v
745	CuCl	Copper monochloride	¹Σ	C_∞v
746	NaBr	Sodium Bromide	¹Σ	C_∞v
747	NaBr^-	sodium bromide anion	²Σ	C_∞v
748	NaBr⁺	sodium bromide cation	²Π	C_∞v
749	LiF^-	lithium fluoride anion	²Σ	C_∞v
750	LiF⁺	lithium fluoride cation	²Π	C_∞v
751	BeF	Beryllium monofluoride	²Σ	C_∞v
752	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
753	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
754	BeCl	beryllium monochloride	²Σ	C_∞v
755	MgF	Magnesium monofluoride	²Σ	C_∞v
756	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
757	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
758	CaF	Calcium monofluoride	²Σ	C_∞v
759	MgCl	magnesium monochloride	²Σ	C_∞v
760	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
761	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
762	CaCl	calcium monochloride	²Σ	C_∞v
763	TiCl	Titanium Monochloride	⁴Σ	C_∞v
764	ZnF	Zinc monofluoride	²Σ	C_∞v
765	ZnCl	Zinc monochloride	²Σ	C_∞v
766	CaBr	Calcium monobromide
767	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
768	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
769	BF	Boron monofluoride	¹Σ	C_∞v
770	BF^-	Boron monofluoride anion	²Π	C_∞v
771	BF⁺	Boron monofluoride cation	²Σ	C_∞v
772	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
773	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
774	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
775	BCl	boron monochloride	¹Σ	C_∞v
776	BCl^-	boron monochloride anion	²Π	C_∞v
777	BCl⁺	boron monochloride cation	²Σ	C_∞v
778	AlCl	Aluminum monochloride	¹Σ	C_∞v
779	AlCl^-	aluminum monochloride anion	²Π	C_∞v
780	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
781	ScF	Scandium monofluoride	¹Σ	C_∞v
782	BBr	Boron monobromide	¹Σ	C_∞v
783	GaF	Gallium monofluoride	¹Σ	C_∞v
784	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
785	AlBr	Aluminum monobromide
786	GaCl	Gallium monochloride	¹Σ_G	C_∞v
787	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
788	GaBr	Gallium monobromide
789	CF	Fluoromethylidyne	²Π	C_∞v
790	CF^-	carbon monofluoride anion	³Σ	C_∞v
791	CF^-	carbon monofluoride anion	¹Σ	C_∞v
792	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
793	CCl	carbon monochloride	²Π	C_∞v
794	CCl^-	carbon monochloride anion	³Σ	C_∞v
795	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
796	SiF	silicon monofluoride	²Π	C_∞v
797	SiF^-	silicon monofluoride anion	³Σ	C_∞v
798	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
799	SiCl	Clorosilylidyne	²Π	C_∞v
800	SiCl^-	silicon monochloride anion	³Σ	C_∞v
801	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
802	CBr	Carbon monobromide	²Π	C_∞v
803	GeF	Germanium monofluoride	²Π	C_∞v
804	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
805	GeCl	Germanium monochloride	²Π	C_∞v
806	GeCl⁺	Germanium monochloride cation
807	SiBr	Silicon monobromide	²Π	C_∞v
808	SiBr⁺	Silicon monobromide cation
809	NF	nitrogen fluoride	³Σ	C_∞v
810	NF	nitrogen fluoride	¹Σ	C_∞v
811	NF^-	nitrogen monofluorine anion	²Π	C_∞v
812	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
813	NCl	nitrogen monochloride	³Σ	C_∞v
814	NCl	nitrogen monochloride	¹Σ	C_∞v
815	NCl^-	nitrogen monochloride anion	²Π	C_∞v
816	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
817	PF	phosphorus monofluoride	³Σ	C_∞v
818	PF	phosphorus monofluoride	¹Δ	C_∞v
819	PF^-	phosphorus monofluoride anion	²Π	C_∞v
820	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
821	PCl	phosphorus chloride	³Σ	C_∞v
822	PCl	phosphorus chloride	¹Σ	C_∞v
823	PCl^-	phosphorus monochloride anion	²Π	C_∞v
824	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
825	AsF	Arsenic monofluoride	³Σ	C_∞v
826	AsF	Arsenic monofluoride	¹Δ	C_∞v
827	NBr	nitrogen monobromide	³Σ^-	C_∞v
828	AsCl	Arsenic monochloride	³Σ	C_∞v
829	PBr	Phosphorus monobromide
830	FO	Oxygen monofluoride	²Π	C_∞v
831	FO^-	flourine oxide anion	¹Σ	C_∞v
832	FO⁺	fluorine monoxide cation	³Σ	C_∞v
833	ClO	Monochlorine monoxide	²Π	C_∞v
834	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
835	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
836	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
837	SF	Monosulfur monofluoride	²Π	C_∞v
838	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
839	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
840	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
841	SCl	sulfur monochloride	²Π	C_∞v
842	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
843	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
844	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
845	BrO	Bromine monoxide	²Π	C_∞v
846	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
847	BrO⁺	Bromine monoxide cation
848	SeF	Selenium monofluoride	²Π	C_∞v
849	SBr	Sulfur monobromide radical
850	SBr⁺	Sulfur monobromide cation
851	SeCl	Selenium monochloride	²Π	C_∞v
852	SeBr	Selenium monobromide
853	BrCl	Bromine monochloride	¹Σ	C_∞v
854	F₂	Fluorine diatomic	¹Σ_g	D_∞h
855	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
856	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
857	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
858	ClF^-	clorine monofluoride anion	²Σ	C_∞v
859	ClF⁺	clorine monofluoride cation	²Π	C_∞v
860	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
861	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
862	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
863	BrF	Bromine monofluoride	¹Σ	C_∞v
864	BrF^-	bromine fluoride anion	²Σ	C_∞v
865	BrF⁺	bromine fluoride cation	²Π	C_∞v
866	BrCl^-	bromine chloride anion	²Σ	C_∞v
867	BrCl⁺	bromine chloride cation	²Π	C_∞v
868	Br₂	Bromine diatomic	¹Σ_g	D_∞h
869	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
870	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
871	HCF	Fluoromethylene	¹A^'	C_s
872	HCF	Fluoromethylene	³A^"	C_s
873	HCCl	Chloromethylene	¹A^'	C_s
874	HCCl	Chloromethylene	³A^"	C_s
875	HSiF	fluorosilylene
876	HSiCl	Chlorosilylene
877	HSiBr	monobromosilylene
878	CHBr	bromomethylene	¹A^'	C_s
879	CHBr	bromomethylene	³A^"	C_s
880	HOF	Hypofluorous acid	¹A^'	C_s
881	DOCl	Hypochlorous acid-d	¹A^'	C_s
882	HOCl	hypochlorous acid	¹A^'	C_s
883	HOCl⁺	hypochlorous acid cation
884	HOBr	Hypobromous acid	¹A^'	C_s
885	HOBr⁺	Hypobromous acid cation	²A^"	C_s
886	F₂H⁺	Fluorine, protonated	¹A^'	C_s
887	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
888	ClFH⁺	Chlorine fluoride, F-protonated
889	FClH⁺	Chlorine fluoride, Cl-protonated
890	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
891	CH₂Br	bromomethyl radical	²A^'	C_s
892	CH₂Br	bromomethyl radical
893	CH₂F	fluoromethyl radical	²A	C_s
894	CH₂F⁺	fluoromethyl cation
895	CH₂Cl⁺	chloromethyl cation
896	CH₂Cl	chloromethyl radical	²A^'	C_s
897	CH₂Cl	chloromethyl radical	²B₁	C_2v
898	NH₂F	monofluoroamine	¹A^'	C_s
899	NH₂Cl	chloramine	¹A^'	C_s
900	CH₃F⁺	methyl fluoride cation
901	CD₃F	methylfluoride-d3	¹A₁	C_3v
902	CH₃F	Methyl fluoride	¹A₁	C_3v
903	CD₃Cl	methyl chloride d3	¹A₁	C_3v
904	CH₃Cl	Methyl chloride	¹A₁	C_3v
905	CH₃Cl⁺	Methyl chloride cation
906	SiH₃F	monofluorosilane	¹A₁	C_3v
907	SiH₃Cl	chlorosilane	¹A₁	C₁
908	CH₃Br	methyl bromide	¹A₁	C_3v
909	GeH₃F	monofluorogermane
910	GeH₃Cl	monochlorogermane
911	SiH₃Br	bromosilane	¹A₁	C_3v
912	NH₃Cl⁺	protonated monochloroammonia
913	CH₃ClH⁺	methyl chloride, protonated
914	NH₄Cl	Ammonium chloride
915	LiNe⁺	Lithium Neon cation
916	Ne₂	Neon diatomic	¹Σ_g	D_∞h
917	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
918	Ar₂	Argon diatomic	¹S_g	D_∞h
919	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
920	Li₃	Lithium trimer	²B₂	C_2v
921	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
922	C₃	carbon trimer	¹Σ_g	D_∞h
923	C₃	carbon trimer	¹A₁	C_2v
924	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
925	SiC₂	Silicon dicarbide
926	C₃H₃	cyclopropenyl radical	²A^'	C_s
927	C₃H₃	Propargyl radical	²B₁	C_s
928	C₃H₃^-	Propargyl anion	¹A^'	C_s
929	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
930	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
931	C₃H₄	cyclopropene	¹A₁	C_2v
932	CH₂CCH₂	allene	¹A₁	D_2d
933	CH₃CCH	propyne	¹A^'	C_3v
934	C₃H₅	Allyl radical	²A₂	C_2v
935	C₃H₅⁺	Allyl cation	¹A₁	C_2v
936	CH₃CHCH	1-propenyl radical	²A^'	C_s
937	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
938	C₃H₆	Cyclopropane	¹A₁^'	D_3h
939	CH₂CHCH₃	Propene	¹A^'	C_s
940	C₃H₇	n-Propyl radical	²A^"	C₁
941	C₃H₇⁺	cyclopropane, protonated
942	CH₃CHCH₃	Isopropyl radical	²A	C₂
943	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
944	C₃H₈	Propane	¹A₁	C_2v
945	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
946	Si₃H₈	trisilane
947	LiCN	lithium cyanide	¹Σ	C*V LiCN
948	LiCN	lithium cyanide	¹A^'	C_s
949	LiCN	lithium cyanide	¹Σ	C*V LiNC
950	NaCN	Sodium Cyanide	¹Σ	C_∞v
951	NaCN	Sodium Cyanide	¹A	C_s
952	NaCN	Sodium Cyanide	¹Σ	C_∞v
953	KCN	Potassium cyanide	¹Σ	C_∞v
954	KCN	Potassium cyanide	¹Σ	C_∞v
955	KCN	Potassium cyanide	¹A^'	C_s
956	ZnCN	Zinc monocyanide	²Σ	C_∞v
957	ZnNC	Zinc isocyanide	²Σ	C_∞v
958	AlCN	Aluminum monocyanide
959	AlNC	Aluminum isocyanide
960	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
961	CNN	Diazocarbene
962	NCN	Cyanoimidogen	³Σ_g	D_∞h
963	NCN	Cyanoimidogen	¹Σ_g	D_∞h
964	N₃	azide radical	²Π_g	D_∞h
965	N₃^-	azide anion	¹Σ_G	D_∞h
966	N₃⁺	azide cation	³Σ_g	D_∞h
967	N₃⁺	azide cation	³Σ	C_∞v
968	HCCN	cyanomethylene	³A^"	C_s
969	HCCN	cyanomethylene	³Σ	C_∞v
970	HCCN	cyanomethylene
971	HN₃	hydrogen azide	¹A^'	C_s
972	HN₃⁺	Hydrazoic acid cation
973	HNCNH	diiminomethane	¹A	C₂
974	CH₂N₂	diazirine	¹A₁	C_2v
975	CH₂NN	diazomethane	¹A₁	C_2v
976	NH₂CN	cyanamide	¹A^'	C_s
977	NH₂CN	cyanamide	¹A₁	C_2v
978	HNNNH⁺	1,2-Triazadienium
979	NH₂NN⁺	hydrazoic acid, protonated
980	CH₃CN	Acetonitrile	¹A₁	C_3v
981	CH₃CN^-	acetonitrile anion	²E	C_3v
982	CH₃CN^-	acetonitrile anion	²A^'	C_s
983	CH₃CN⁺	Acetonitrile cation	²E	C_3v
984	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
985	CH₃NC	methyl isocyanide	¹A₁	C_3v
986	CHNCH₂	2H-Azirine
987	CHNHCH	1H-Azirine
988	H₂CCNH	Ethenimine
989	H₂CNCH	methyleneaminomethylene
990	HCCNH₂	Ethynamine
991	HCNCH₂⁺	2H-Azirine cation
992	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
993	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
994	NH₂CNH⁺	cyanamide, cn protonated
995	NH₃CN⁺	cyanamide, amine protonated
996	CH₂CHNH	vinylazine	²A^"	CS cis
997	CH₂CHNH	vinylazine	²A^"	CS trans
998	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
999	NHCHNH₂	aminomethanimine	¹A	C₁
1000	C₂H₅N	Aziridine	¹A^'	C₁
1001	CH₂CHNH₂	aminoethene	¹A	C₁
1002	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1003	CH₃CHNH	ethanimine	¹A^'	CS NH up
1004	CH₃CHNH	ethanimine	¹A^'	CS NH down
1005	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1006	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1007	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1008	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1009	CH₃CH₂NH₂	Ethylamine
1010	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1011	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1012	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1013	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1014	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1015	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1016	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1017	Li₂S	dilithium sulfide	¹A₁	C_2v
1018	Na₂O	disodium monoxide	¹Σ_g	Linear
1019	Na₂O	disodium monoxide	¹A₁	C_2v
1020	Na₂S	Sodium sulfide
1021	Na₂S	Sodium sulfide
1022	LiO₂	Lithium dioxide
1023	NaO₂	Sodium superoxide
1024	CCO	Dicarbon monoxide	³Σ	C_∞v
1025	CCO	Dicarbon monoxide	¹Π	C_∞v
1026	CNO^-	fulminate	¹Σ	C_∞v
1027	NCO	isocyanato radical	²Π	C_∞v
1028	NCO^-	cyanate	¹Σ	C_∞v
1029	SCN	thiocyanato radical	²Π	C_∞v
1030	SCN^-	thiocyanide anion	¹Σ	C_∞v
1031	BO₂	Boron dioxide	²A^'	D_∞h
1032	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1033	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1034	N₂O	Nitrous oxide	¹Σ	C_∞v
1035	N₂O^-	Nitrous oxide anion	²A^'	C_s
1036	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1037	NNS	Nitrogen sulfide	¹Σ	C_∞v
1038	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1039	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1040	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1041	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1042	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1043	OCS	Carbonyl sulfide	¹Σ	C_∞v
1044	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1045	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1046	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1047	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1048	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1049	TiO₂	Titanium dioxide	¹A₁	C_2v
1050	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1051	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1052	OCSe	Carbonyl selenide	¹Σ	C_∞v
1053	SCSe	Carbon sulfide selenide
1054	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1055	CSe₂	Carbon diselenide	¹A₁	D_∞h
1056	NO₂	Nitrogen dioxide	²A₁	C_2v
1057	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1058	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1059	NSO	sulfinyl amidogen
1060	PO₂	Phosphorus dioxide	²A₁	C_2v
1061	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1062	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1063	SNO	Nitrogen oxide sulfide
1064	AsO₂	Aresenic dioxide	²A₁	C_2v
1065	O₃	Ozone	¹A₁	C_s
1066	O₃^-	Ozone anion	²B₁	C_2v
1067	O₃⁺	Ozone cation	²A₁	C_2v
1068	SO₂	Sulfur dioxide	¹A₁	C_2v
1069	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1070	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1071	SSO	Disulfur monoxide	¹A^'	C_s
1072	S₃	Sulfur trimer	¹A₁	C_2v
1073	S₃	Sulfur trimer
1074	S₃^-	Sulfur trimer anion	²B₁	C_2v
1075	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1076	SeO₂	Selenium dioxide	¹A₁	C_2v
1077	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1078	HCCO	ketenyl radical	²Π	C_∞v
1079	HCCO	ketenyl radical	²A^"	C_s
1080	HCNO	fulminic acid	¹Σ	C_∞v
1081	HCNO	fulminic acid	¹A^'	C_s
1082	HNCO	Isocyanic acid	¹A^'	C_s
1083	HOCN	cyanic acid	¹A^'	C_s
1084	HNCS	Isothiocyanic acid
1085	HNCS	Isothiocyanic acid
1086	HSCN	thiocyanic acid	¹A^'	C_s
1087	HCO₂^-	formate anion	¹A₁	C_2v
1088	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1089	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1090	HCOO	formate neutral radical	²A^'	C_s
1091	HOCO	Hydrocarboxyl radical	¹A^'	cis
1092	HOCO	Hydrocarboxyl radical	¹A^'	trans
1093	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1094	HNO₂	Nitrous acid	¹A^'	C_s
1095	HNO₂⁺	nitrous acid cation	²A^'	C_s
1096	O₃H⁺	protonated ozone	¹A^'	C_s
1097	O₃H⁺	protonated ozone
1098	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1099	C₂H₂O	Oxirene	¹A₁	C_2v
1100	CH₂CO	Ketene	¹A₁	C_2v
1101	CH₂CO⁺	Ketene cation	²B₁	C_2v
1102	HCCOH	ethynol	¹A^'	C_s
1103	CH₂CS	Thioketene
1104	Be(OH)₂	Beryllium hydroxide
1105	Be(OH)₂	Beryllium hydroxide
1106	Be(OH)₂	Beryllium hydroxide
1107	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1108	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1109	NH₂NO	Nitrosamide	¹A	C₁
1110	CH₂O₂	Dioxirane	¹A₁	C_2v
1111	H₂COO	Dioxymethyl radical	²A^'	C_s
1112	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1113	HCOOH	Formic acid	¹A^'	C_s
1114	HCOOH	Formic acid
1115	H₂O₃	Hydrogen trioxide	¹A	C₂
1116	HSSSH	trisulfane	¹A	C₂
1117	HSSSH	trisulfane	¹A^'	C_s
1118	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1119	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1120	BH₃CO	Borane carbonyl	¹A₁	C_3v
1121	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1122	CH₂CHO	Vinyloxy radical	²A^"	C_s
1123	CH₂COH⁺	ketene, protonated
1124	CH₃CO	Acetyl radical	²A^'	C_s
1125	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1126	CH₂NOH	formaldoxime	¹A^'	C_s
1127	CH₃NO	nitrosomethane	¹A^'	C_s
1128	CHONH₂	formamide	¹A^'	Planar
1129	CHONH₂	formamide	¹A	Non-Planar
1130	CNOH₃	1,2-oxaziridine	¹A	C₁
1131	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1132	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1133	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1134	CHSNH₂	thioformamide
1135	NHCHSH	Methanimidothioic acid
1136	CH₂OOH	CH2OOH radical	²A	C₁
1137	CH₃OO	methylperoxy radical	²A^"	C_s
1138	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1139	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1140	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1141	C₂H₄O⁺	ethylene oxide cation
1142	CH₂CHOH	ethenol	¹A^'	C_s
1143	CH₃CHO	Acetaldehyde	¹A^'	C_s
1144	CH₃CHO⁺	acetaldehyde cation
1145	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1146	C₂H₄S	Thiirane	¹A₁	C_2v
1147	CH₂CHSH	Ethenethiol
1148	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1149	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1150	NH₂CHOH⁺	Formamide, O-protonated
1151	CH₂(OH)₂	methanediol	¹A	C₂
1152	CH₃OOH	Methyl peroxide	¹A	C₁
1153	CH₃SSH	Hydrogen methyl disulfide
1154	HSCH₂SH	Methanedithiol
1155	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1156	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1157	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1158	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1159	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1160	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1161	CH₃OCH₂	methoxymethyl radical	²A	C₁
1162	NH₂CH₂OH	aminomethanol
1163	CH₃CH₂OH	Ethanol	¹A^'	C_s
1164	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1165	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1166	CH₃CH₂SH	ethanethiol	¹A	C₁
1167	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1168	CH₃SCH₃⁺	dimethyl sulfide cation
1169	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1170	CuF₂	Copper difluoride	²Π_g	D_∞h
1171	CuF₂	Copper difluoride
1172	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1173	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1174	FCN	Cyanogen fluoride	¹Σ	C_∞v
1175	ClCN	chlorocyanogen	¹Σ	C_∞v
1176	BrCN	Cyanogen bromide	¹Σ	C_∞v
1177	FBO	Boron monofluoride monoxide
1178	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1179	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1180	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1181	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1182	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1183	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1184	BeBr₂	Beryllium bromide
1185	CaBr₂	Calcium dibromide
1186	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1187	FCO	Carbonyl fluoride	²A^'	C_s
1188	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1189	ClCO	carbonyl monochloride	²A^'	C_s
1190	BF₂	Boron difluoride radical	²A₁	C_2v
1191	FNO	Nitrosyl fluoride	¹A^'	C_s
1192	ClNO	Nitrosyl chloride	¹A^'	C_s
1193	FNS	Thionitrosyl fluoride	¹A^'	C_s
1194	FSN	Thiazyl fluoride	¹A^'	C_s
1195	OPCl	Phosphorus oxychloride
1196	BrNO	Nitrosyl bromide	¹A^'	C_s
1197	CF₂	Difluoromethylene	¹A₁	D_∞h
1198	CF₂	Difluoromethylene	³B₁	C_2v
1199	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1200	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1201	CFCl	chlorofluoromethylene	¹A^'	C_s
1202	SiF₂	Silicon difluoride	¹A₁	C_2v
1203	SiF₂	Silicon difluoride	³B₁	C_2v
1204	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1205	CCl₂	dichloromethylene	¹A₁	C_2v
1206	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1207	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1208	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1209	GeF₂	Germanium difluoride	¹A₁	C_2v
1210	GeCl₂	Germanium dichloride	¹A₁	C_2v
1211	CBr₂	dibromomethylene	¹A₁	C_2v
1212	CBr₂	dibromomethylene	³B₁	C_2v
1213	FOO	Dioxygen monofluoride radical	²A^"	C_s
1214	FOO⁺	Fluorine dioxide cation
1215	ClOO	chloroperoxy radical	²A^"	C_s
1216	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1217	OClO	Chlorine dioxide	²B₁	D_∞h
1218	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1219	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1220	ClSO	Sulfur chloride oxide	²A^"	C_s
1221	ClS₂	Sulfur chloride	²A^"	C_s
1222	BrOO	Bromine dioxide
1223	OBrO	Bromine dioxide radical	²B₁	C_2v
1224	NF₂	Difluoroamino radical	²B₁	C_2v
1225	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1226	PF₂	Phosphorus difluoride
1227	PF₂⁺	Phosphorus difluoride cation
1228	FClO	chlorosyl fluoride	¹A^'	C_s
1229	F₂O	Difluorine monoxide	¹A₁	C_2v
1230	ClOF	Chlorine hypofluorite	¹A^'	C_s
1231	SF₂	sulfur difluoride	¹A₁	C_2v
1232	SF₂^-	sulfur difluoride anion	²A^'	C_s
1233	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1234	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1235	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1236	SCl₂	Sulfur dichloride	¹A₁	C_2v
1237	SeF₂	Selenium difluoride
1238	BrOCl	Bromine hypochlorite	¹A^'	C_s
1239	SeCl₂	Selenium Dichloride
1240	SBr₂	Sulfur dibromide
1241	SeBr₂	Selenium dibromide
1242	BrOBr	Bromine oxide	¹A₁	C_2v
1243	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1244	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1245	Br₃^-	tribromide anion
1246	SFCl	Sulfur chloride fluoride
1247	HCCF	Fluoroacetylene	¹Σ	C_∞v
1248	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1249	HCCCl	Chloroacetylene	¹Σ	C_∞v
1250	HCCBr	bromoacetylene	¹Σ	C_∞v
1251	HFCO	formyl fluoride	¹A^'	C_s
1252	HFCO⁺	formyl fluoride cation	²A^'	C_s
1253	COHCl	Formyl chloride	¹A^'	C_s
1254	COHBr	Formyl bromide	¹A^'	C_s
1255	BHF₂	Difluoroborane	¹A₁	C_2v
1256	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1257	CHCl₂	dichloromethyl radical	²B₁	C_2v
1258	CHCl₂	dichloromethyl radical	²A^'	C_s
1259	CHF₂	difluoromethyl radical	²A	C_s
1260	CHF₂⁺	difluoromethyl cation
1261	CHFCl	Chlorofluoromethyl radical
1262	CHFCl⁺	Chlorofluoromethyl cation
1263	CHCl₂⁺	dichloromethyl cation
1264	CHBr₂	dibromomethyl radical
1265	HOClO	Chlorous acid	¹A	C₁
1266	NHF₂	difluoramine
1267	NHCl₂	dichloroamine
1268	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1269	CH₂FCl	fluorochloromethane	¹A^'	C_s
1270	SiH₂F₂	difluorosilane
1271	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1272	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1273	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1274	CH₂Br₂	dibromomethane	¹A₁	C_2v
1275	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1276	CH₃MgBr	Methyl Magnesium Bromide
1277	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1278	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1279	C₂H₃Br	vinyl bromide	¹A^'	C_s
1280	CH₂FOH	fluoromethanol
1281	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1282	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1283	CHClCH₃	1-chloroethyl radical	²A	C₁
1284	C₂H₅F	fluoroethane	¹A^'	C_s
1285	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1286	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1287	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1288	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1289	C₄	Carbon tetramer	³Σ_g	D_∞h
1290	C₄	Carbon tetramer
1291	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1292	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1293	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1294	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1295	C₄H₄	Tetrahedrane
1296	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1297	C₄H₆	1-Methylcyclopropene	¹A	C₁
1298	C₄H₆	Cyclobutene	¹A₁	C_2v
1299	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1300	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1301	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1302	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1303	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1304	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1305	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1306	C₄H₈	methylcyclopropane	¹A^'	C_s
1307	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1308	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1309	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1310	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1311	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1312	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1313	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1314	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1315	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1316	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1317	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1318	Li₃N	trilithium nitride	¹A^'	D_3h
1319	Li₃N	trilithium nitride	¹A₁	C_3v
1320	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1321	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1322	P₄	Phosphorus tetramer	¹A₁	T_d
1323	As₄	Arsenic tetramer	¹A₁	T_d
1324	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1325	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1326	H₂CNCN	cyanamide, methylene
1327	HNCCNH	Ethenediimine
1328	C₃H₃N	acrylonitrile	¹A^'	C_s
1329	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1330	CH₃N₃	methyl azide	¹A^'	C_s
1331	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1332	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1333	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1334	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1335	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1336	CH₅N₃	Guanidine	¹A	C₁
1337	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1338	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1339	H₂NCHCHNH₂	diaminoethylene
1340	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1341	CH₆N₃⁺	guanidinium	¹A₁	D₃
1342	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1343	CH₇N₃	triaminomethane
1344	C₄H₈	cyclobutane	¹A₁	D_2d
1345	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1346	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1347	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1348	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1349	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1350	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1351	N(SiH₃)₃	trisilylamine
1352	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1353	(CH₃)₃NH⁺	protonated trimethyl amine
1354	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1355	Na₂O₂	disodium dioxide
1356	K₂O₂	dipotassium dioxide
1357	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1358	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1359	ONNO	NO dimer	¹A_g	trans C2H
1360	ONNO	NO dimer	¹A₁	cis C2V
1361	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1362	CO₃^--	carbonate	¹A₁^'	D_3h
1363	CS₃^--	Carbonotrithioate
1364	NO₃	Nitrogen trioxide	²B₂	one short, two long
1365	NO₃^-	nitrate anion	¹A₁^'	D_3h
1366	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1367	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1368	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1369	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1370	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1371	SO₃^--	Sulfate dianion
1372	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1373	SeO₃	selenium trioxide	¹A₁^'	D_3h
1374	S₄	Sulfur tetramer
1375	S₄	Sulfur tetramer
1376	S₄	Sulfur tetramer
1377	HCO₃^-	bicarbonate anion
1378	HNO₃	Nitric acid	¹A^'	C_s
1379	HSO₃	Hydroxysulfonyl radical	²A	C₁
1380	NH₂NO₂	nitramide	¹A^'	C_s
1381	C₃H₂O	Propadienal
1382	C₃H₂O	Propadienal
1383	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1384	H₂CO₃	Carbonic acid	¹A₁	C_2v
1385	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1386	H₂SO₃	Sulfurous acid	¹A^'	C_s
1387	C₂H₃NO	Nitrosoethylene
1388	CH₃NCO	methylisocyante
1389	HOCH₂CN	cyanomethanol
1390	CH₃COO^-	acetate anion		offset. at
1391	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1392	CH₃ONO	Methyl nitrite	¹A^'	C₁
1393	NH₂COOH	Carbamic acid	¹A^'	C_s
1394	NH₂COOH	Carbamic acid	¹A	C₁
1395	H₃BO₃	Boric acid	¹A^'	C_3h
1396	H₃AlO₃	Aluminum hydroxide
1397	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1398	C₃H₄O	allenol	¹A^'	C_s
1399	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1400	CH₂CHCHO	Acrolein	¹A^'	C_s
1401	CH₂CHCHO	Acrolein
1402	NH₂CONH₂	Urea	¹A	C₂
1403	NH₂CONH₂	Urea	¹A^'	C_s
1404	NH₂CONH₂	Urea	¹A₁	C_2v
1405	NH₂CSNH₂	Thiourea	¹A	C₂
1406	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1407	CH₃COOH	Acetic acid	¹A^'	C_s
1408	CH₃OCHO	methyl formate	¹A^'	C_s
1409	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1410	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1411	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1412	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1413	CH₂C(OH)NH₂	1-amino vinyl alchohol
1414	CH₃C(OH)=NH	Ethaninidic acid
1415	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1416	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1417	CH₃CONH₂	Acetamide	¹A^'	C₁
1418	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1419	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1420	CH₃CSNH₂	Ethanethioamide
1421	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1422	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1423	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1424	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1425	C₃H₅OH	Cyclopropanol	¹A	C₁
1426	C₃H₆O	2-Propen-1-ol	¹A	C₁
1427	C₃H₆O	Acetone enol	¹A^'	C_s
1428	C₃H₆O	Oxetane	¹A₁	C_2v
1429	C₃H₆O	Oxetane	¹A^'	C_s
1430	C₃H₆O	Propylene oxide	¹A	C₁
1431	CH₃CH₂CHO	Propanal	¹A^'	C_s
1432	CH₃COCH₃	Acetone	¹A₁	C_2v
1433	CH₃COCH₃^-	acetone anion	²A^'	C_s
1434	C₃H₆S	Thietane	¹A^'	C_s
1435	C₃H₆S	Thiirane, methyl-	¹A	C₁
1436	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1437	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1438	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1439	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1440	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1441	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1442	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1443	C₃H₇OH	1-Propanol	¹A^'	C_s
1444	C₃H₇OH	1-Propanol
1445	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1446	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1447	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1448	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1449	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1450	Li₂F₂	Lithium fluoride dimer
1451	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1452	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1453	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1454	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1455	FNO₂	Nitryl fluoride	¹A₁	C_2v
1456	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1457	ClNO₂	Nitryl chloride	¹A₁	C_2v
1458	ClONO	chlorine nitrite	¹A^'	CS cis
1459	BrONO	Bromine nitrite	¹A^'	CS trans
1460	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1461	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1462	CF₂O	Carbonic difluoride	¹A₁	C_2v
1463	CF₂O⁺	Carbonic difluoride cation
1464	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1465	CCl₂O	Phosgene	¹A₁	C_2v
1466	Cl₂CS	Thiophosgene	¹A₁	C_2v
1467	COBr₂	Carbonic dibromide	¹A₁	C_2v
1468	BF₃	Borane, trifluoro-	¹A^'	D_3h
1469	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1470	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1471	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1472	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1473	BF₃⁺	boron trifluoride cation
1474	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1475	BClF₂	Chlorodifluoroborane
1476	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1477	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1478	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1479	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1480	BCl₃⁺	Boron Trichloride cation
1481	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1482	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1483	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1484	BBr₃	Boron tribromide	¹A₁^'	D_3h
1485	ClO₃^-	chlorate anion	¹A₁	C_3v
1486	CF₃	Trifluoromethyl radical	²A₁	C_3v
1487	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1488	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1489	CF₂Cl	difluorochloromethyl radical
1490	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1491	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1492	CFCl₂	dichlorofluoromethyl radical
1493	CCl₃	Trichloromethyl radical	²A₁	C₃
1494	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1495	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1496	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1497	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1498	CBr₃	tribromomethyl radical
1499	FOOF	Perfluoroperoxide	¹A	C₂
1500	ClO₂F	Chloryl fluoride	¹A^'	C_s
1501	F₂SO	Thionyl Fluoride	¹A^'	C_s
1502	ClOOCl	Dichlorine dioxide	¹A	C₂
1503	FSSF	Difluorodisulfane	¹A	C₂
1504	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1505	SOCl₂	thionyl chloride	¹A^'	C_s
1506	SSCl₂	Thiothionyl chloride
1507	SeOCl₂	selenium oxychloride	¹A^'	C_s
1508	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1509	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1510	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1511	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1512	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1513	NCl₃	nitrogen trichloride	¹A₁	C_3v
1514	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1515	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1516	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1517	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1518	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1519	ClSSCl	Disulfur dichloride	¹A	C₂
1520	SF₃	Sulfur trifluoride	²A^'	C_s
1521	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1522	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1523	BrF₃	Bromine trifluoride	¹A₁	C_2v
1524	HClO₃	Chloric Acid	¹A^'	C_s
1525	HClO₃	Chloric Acid	¹A	C₁
1526	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1527	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1528	SiHF₃	trifluorosilane
1529	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1530	CDCl₃	trichloromethane-d	¹A₁	C_3v
1531	CHCl₃	Chloroform	¹A₁	C_3v
1532	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1533	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1534	CHFClBr	fluorochlorobromomethane	¹A	C₁
1535	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1536	CHBr₂F	dibromofluoromethane
1537	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1538	CHBr₃	bromoform	¹A₁	C_3v
1539	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1540	AsF₃H⁺	Arsenic trifluoride, protonated
1541	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1542	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1543	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1544	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1545	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1546	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1547	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1548	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1549	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1550	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1551	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1552	CH₃COF	Acetyl fluoride	¹A^'	NULL
1553	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1554	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1555	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1556	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1557	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1558	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1559	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1560	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1561	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1562	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1563	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1564	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1565	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1566	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1567	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1568	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1569	CH₂CHCH₂F	Allyl Fluoride
1570	CH₂CHCH₂F	Allyl Fluoride
1571	CH₃CHCHF	trans-1-Fluoro-1-propene
1572	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1573	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1574	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1575	CH₂FCH₂OH	2-fluoroethanol
1576	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1577	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1578	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1579	CH₂FCH₂CH₃	1-Fluoropropane
1580	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1581	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1582	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1583	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1584	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1585	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1586	B₅H₉	pentaborane9
1587	C₅H₄	pentatetraene
1588	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1589	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1590	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1591	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1592	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1593	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1594	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1595	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1596	C₅H₆	Propellane	¹A₁	D_3h
1597	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1598	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1599	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1600	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1601	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1602	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1603	C₅H₈	1,4-Pentadiene	¹A	C₂
1604	C₅H₈	1-pentyne	¹A^'	C_s
1605	C₅H₈	2,3-Pentadiene	¹A	C₁
1606	C₅H₈	Bicyclo[1.1.1]pentane
1607	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1608	C₅H₈	Cyclopentene	¹A^'	C_s
1609	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1610	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1611	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1612	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1613	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1614	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1615	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1616	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1617	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1618	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1619	C₅H₁₂	Pentane	¹A₁	C_2v
1620	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1621	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1622	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1623	C₃H₂N₂	Malononitrile	¹A₁	C_s
1624	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1625	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1626	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1627	C₄H₄N	pyrrolide radical	²A₂	C_2v
1628	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1629	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1630	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1631	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1632	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1633	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1634	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1635	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1636	C₄H₅N	Pyrrole	¹A₁	C_2v
1637	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1638	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1639	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1640	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1641	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1642	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1643	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1644	C₅H₈	Spiropentane	¹A₁	D_2d
1645	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1646	C₄H₉N	Pyrrolidine	¹A^'	C_s
1647	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1648	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1649	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1650	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1651	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1652	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1653	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1654	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1655	B₂O₃	diboron trioxide
1656	B₂O₃	diboron trioxide
1657	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1658	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1659	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1660	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1661	PO₄^---	phosphate	¹A₁	T_d
1662	SO₄^--	sulfate	¹A₁	T_d
1663	HOONO₂	peroxy nitric acid	¹A	C₁
1664	HSO₄^-	bisulfate anion	¹A^'	C_s
1665	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1666	CHOCOOH	oxo acetic acid	¹A^'	C_s
1667	CHOOCHO	diformyl ether
1668	H₂SO₄	Sulfuric acid	¹A	C₁
1669	H₂SeO₄	Selenic acid	¹A	C₂
1670	C₃H₃NO	Isoxazole	¹A^'	C_s
1671	C₃H₃NO	Oxazole	¹A^'	C_s
1672	C₃H₃NS	Thiazole
1673	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1674	H₃PO₄	Phosphoric Acid	¹A	C₃
1675	C₄H₄O	Furan	¹A₁	C₂
1676	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1677	C₄H₄S	Thiophene	¹A₁	C_2v
1678	C₄H₄Se	selenophene
1679	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1680	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1681	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1682	C₃H₄O₂	propanedial	¹A	C₁
1683	C₃H₄O₂	propenalol	¹A^'	C_s
1684	HOCHCCHOH	allenediol	¹A	C₂
1685	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1686	C₂H₄O₃	trioxolane124	¹A	C₂
1687	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1688	CH₂CHCONH₂	Acrylamide	¹A	C_s
1689	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1690	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1691	H₂NCH₂COOH	Glycine	¹A^'	C_s
1692	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1693	C₄H₆O	cis-2-butenal	¹A	C_s
1694	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1695	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1696	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1697	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1698	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1699	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1700	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1701	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1702	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1703	CH₂CHSCHCH₂	Divinyl sulfide
1704	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1705	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1706	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1707	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1708	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1709	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1710	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1711	C₃H₇NO	dimethylformamide	¹A^'	C_s
1712	C₃H₇NO	Propanamide	¹A^'	C₁
1713	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1714	C₄H₈O	Cyclobutanol	¹A^'	C₁
1715	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1716	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1717	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1718	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1719	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1720	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1721	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1722	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1723	C₃H₈O₂	Propylene glycol	¹A	C₁
1724	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1725	C₄H₁₀O	1-Butanol	¹A^'	C_s
1726	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1727	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1728	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1729	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1730	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1731	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1732	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1733	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1734	C₄H₉SH	1-Butanethiol
1735	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1736	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1737	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1738	FNO₃	Fluorine nitrate	¹A^'	C_s
1739	ClONO₂	Chlorine nitrate	¹A^'	C_s
1740	BrONO₂	Bromine nitrate	¹A^'	C_s
1741	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1742	ClO₄^-	perchlorate anion	¹A₁	T_d
1743	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1744	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1745	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1746	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1747	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1748	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1749	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1750	CF₄	Carbon tetrafluoride	¹A₁	T_d
1751	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1752	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1753	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1754	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1755	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1756	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1757	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1758	CCl₄	Carbon tetrachloride	¹A₁	T_d
1759	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1760	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1761	CBrCl₂F	bromodichlorofluoromethane
1762	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1763	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1764	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1765	CBr₂ClF	dibromochlorofluoromethane
1766	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1767	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1768	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1769	CBr₄	Carbon tetrabromide	¹A₁	T_d
1770	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1771	GeBr₄	Germanium tetrabromide
1772	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1773	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1774	SeF₄	Selenium tetrafluoride
1775	SCl₄	Sulfur tetrachloride
1776	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1777	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1778	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1779	HClO₄	perchloric acid	¹A	C_s
1780	HSO₃F	Fluorosulfonic acid	¹A	C₁
1781	CF₃OH	trifluoromethanol	¹A^'	C_s
1782	CH₂ClCCCl	1,3-dichloropropyne
1783	CHCl₂CCH	3,3-dichloropropyne
1784	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1785	CHCl₂CHO	dichloroacetaldehyde
1786	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1787	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1788	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1789	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1790	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1791	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1792	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1793	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1794	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1795	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1796	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1797	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1798	CH₂FCH₂CH₂F	1,3-difluoropropane
1799	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1800	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1801	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1802	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1803	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1804	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1805	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1806	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1807	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1808	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1809	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1810	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1811	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1812	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1813	C₂H₂N₂O	Furazan
1814	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1815	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1816	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1817	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1818	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1819	C₆H₄	Benzyne	¹A₁	C_2v
1820	C₆H₅	phenyl	²A₁	C_2v
1821	C₆H₅^-	phenyl anion	¹A₁	C_2v
1822	C₆H₆	Prismane
1823	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1824	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1825	C₆H₆	Benzene	¹A_1g	D_6h
1826	C₆H₆	Benzvalene	¹A₁	C_2v
1827	C₆H₆	Dewar Benzene
1828	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1829	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1830	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1831	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1832	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1833	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1834	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1835	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1836	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1837	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1838	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1839	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1840	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1841	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1842	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1843	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1844	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1845	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1846	C₆H₁₀	1-Hexyne	¹A^'	C_s
1847	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1848	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1849	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1850	C₆H₁₀	2-Hexyne	¹A^'	C₁
1851	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1852	C₆H₁₀	cyclohexene	¹A	C₂
1853	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1854	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1855	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1856	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1857	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1858	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1859	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1860	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1861	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1862	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1863	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1864	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1865	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1866	C₆H₁₂	Cyclohexane	¹A	twist boat
1867	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1868	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1869	C₆H₁₂	hex-1-ene	¹A^'	C_s
1870	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1871	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1872	C₆H₁₄	Hexane	¹A_g	C_2h
1873	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1874	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1875	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1876	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1877	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1878	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1879	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1880	CH₃N₅	5-Aminotetrazole	¹A	C₁
1881	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1882	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1883	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1884	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1885	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1886	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1887	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1888	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1889	C₅H₅N	Pyridine	¹A₁	C_2v
1890	B₃N₃H₆	borazine	¹A₁^'	D_3h
1891	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1892	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1893	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1894	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1895	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1896	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1897	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1898	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1899	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1900	C₅H₉N	Pentanenitrile	¹A^'	C_s
1901	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1902	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1903	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1904	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1905	C₅H₁₁N	Piperidine	¹A^'	NH axial
1906	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1907	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1908	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1909	C₂O₄^--	oxalate anion	¹A₁	D_2d
1910	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1911	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1912	C₃H₂O₃	vinylene carbonate
1913	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1914	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1915	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1916	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1917	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1918	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1919	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1920	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1921	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1922	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1923	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1924	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1925	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1926	C₄H₅NS	4-Methylthiazole	¹A	C₁
1927	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1928	C₅H₆O	2H-Pyran
1929	C₅H₆O	2-methylfuran	¹A^'	C_s
1930	C₅H₆O	3-Methylfuran	¹A^'	C_s
1931	C₅H₆O	Pentadienal
1932	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1933	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1934	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1935	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1936	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1937	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1938	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1939	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1940	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1941	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1942	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1943	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1944	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1945	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1946	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1947	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1948	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1949	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1950	C₄H₇NO	Methacrylamide	¹A	C₁
1951	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1952	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1953	C₃H₇ONO	Propyl nitrite	¹A	C₁
1954	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1955	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1956	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1957	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1958	NH₂COOC₂H₅	Urethane	¹A	C₁
1959	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1960	C₅H₈O	Cyclopentanone	¹A	C₂
1961	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1962	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1963	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1964	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1965	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1966	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1967	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1968	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1969	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1970	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1971	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1972	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1973	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1974	C₄H₉NO	Butanamide	¹A	C₁
1975	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1976	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1977	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1978	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1979	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1980	C₅H₁₀O	Cyclopentanol	¹A	C₁
1981	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1982	C₅H₁₀O	Pentanal	¹A^'	C₁
1983	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1984	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1985	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1986	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1987	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1988	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1989	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1990	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1991	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1992	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1993	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1994	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1995	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1996	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1997	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1998	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1999	C₅H₁₂O	2-Pentanol	¹A	C₁
2000	C₅H₁₂O	3-Pentanol	¹A	C₁
2001	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2002	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2003	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2004	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2005	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2006	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2007	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
2008	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2009	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2010	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2011	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2012	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2013	C₄F₂	difluorobutadiyne
2014	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2015	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2016	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2017	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2018	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2019	C₂ClF₃	Ethene, chlorotrifluoro-
2020	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2021	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2022	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2023	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2024	C₂Br₄	tetrabromoethene
2025	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2026	SiF₅^-	silicon pentafluoride anion
2027	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2028	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2029	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2030	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2031	SF₅	Sulfur pentafluoride	²A₁	C_4v
2032	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2033	BrF₅	bromine pentafluoride	¹A₁	C_4v
2034	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2035	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2036	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2037	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2038	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2039	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2040	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2041	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2042	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2043	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2044	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2045	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2046	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2047	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2048	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2049	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2050	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2051	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2052	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2053	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2054	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2055	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2056	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2057	C₄H₈O₂	Butanoic acid	¹A	C₁
2058	C₆H₅CH₂	benzyl radical	²B₁	C_s
2059	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2060	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2061	C₆H₅CH₃	toluene	¹A^'	C_s
2062	C₇H₈	Norbornadiene	¹A₁	C_2v
2063	C₇H₁₂	Norbornane	¹A₁	C_2v
2064	C₇H₁₄	cycloheptane	¹A	C₂
2065	C₇H₁₆	2-methylhexane	¹A	C₁
2066	C₇H₁₆	3-methylhexane	¹A	C₁
2067	C₇H₁₆	heptane	¹A₁	C_2v
2068	CH(CN)₃	tricyanomethane
2069	HN=C=C(CN)₂	Dicyanoketenimine
2070	C₆H₅NH₂	aniline	¹A^'	C_s
2071	C₆H₁₃N	cyclohexanamine	¹A	C₁
2072	C₆H₁₅N	triethylamine	¹A	C₃
2073	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2074	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2075	C₅H₄O₂	furfural	¹A^'	OCCO cis
2076	C₅H₄O₂	furfural	¹A^'	OCCO trans
2077	C₆H₅OH	phenol	¹A^'	C_s
2078	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2079	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2080	C₅H₈O₂	Acetylacetone	¹A	C₂
2081	C₇H₁₀	Norbornene
2082	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2083	C₆H₁₂O	Oxepane
2084	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2085	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2086	F₂CCCF₂	tetrafluoroallene
2087	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2088	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2089	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2090	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2091	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2092	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2093	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2094	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2095	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2096	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2097	C₆H₅Br	bromobenzene	¹A₁	C_2v
2098	C₈H₆	Calicene	¹A₁	C_2v
2099	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2100	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2101	C₈H₆	Pentalene	¹A_g	C_2h
2102	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2103	C₈H₈	cubane	¹A_1G	O_h
2104	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2105	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2106	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2107	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2108	C₈H₁₆	cyclooctane	¹A₁	D_4d
2109	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2110	C₈H₁₈	Octane	¹A_G	C_2h
2111	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2112	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2113	S₄N₄	Tetrasulfur tetranitride
2114	S₈	Octasulfur	¹A₁	D_4d
2115	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2116	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2117	C₆H₅OCH₃	Anisole	¹A^'	C_s
2118	C₅H₉NO₂	Proline	¹A	C₁
2119	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2120	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2121	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2122	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2123	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2124	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2125	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2126	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2127	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2128	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2129	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2130	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2131	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2132	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2133	C₆H₄Cl₂	1,4-dichlorobenzene
2134	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2135	C₉H₈	Indene	¹A^'	C_s
2136	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2137	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2138	C₉H₂₀	Nonane	¹A₁	C_2v
2139	C(CN)₄	tetracyanomethane	¹A₁	T_d
2140	C₅H₄N₄	purine	¹A	C_s
2141	C₈H₇N	Indole	¹A^'	C_s
2142	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2143	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2144	C₆H₅COOH	benzoic acid	¹A^'	C_s
2145	CH₃COC₆H₅	acetophenone	¹A	C₁
2146	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2147	C₃F₆	hexafluoropropene
2148	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2149	C₈H₁₈O	1-Octanol
2150	C₁₀H₈	Azulene	¹A₁	C_2v
2151	C₁₀H₈	naphthalene	¹A_g	D_2h
2152	C₁₀H₁₀	bullvalene
2153	C₁₀H₁₆	adamantane	¹A₁	T_d
2154	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2155	C₁₀H₂₂	Decane	¹A_G	C_2h
2156	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2157	C₄F₆	perfluorobutadiene	¹A	C₂
2158	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2159	C₃F₈	perfluoropropane	¹A₁	C_2v
2160	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2161	C₁₂H₈	biphenylene	¹A_g	D_2h
2162	C₁₂H₁₀	biphenyl	¹A	D₂
2163	C₁₂H₁₀	Heptalene	¹A	C₂
2164	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2165	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2166	S₂F₁₀	disulphur decafluoride
2167	C₁₃H₁₀	Fluorene
2168	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2169	C₁₄H₁₄	Bibenzyl	¹A	C₂
2170	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2171	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2172	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2173	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2174	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2175	C₆₀	Buckminsterfullerene	¹A_G	I_h

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	HeH	Helium hydride	heh
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SiH₄⁺	Silane cation	sih4+
12	SnH₄	Stannane	snh4
13	Sb	Antimony atom	sb
14	SbH	Antimony monohydride	sbh
15	SbH₃	Stibine	sbh3
16	Cr	Chromium atom	cr
17	Te	Tellurium atom	te
18	Te⁺	Tellurium atom cation	te+
19	TeH	Telluryl radical	teh
20	H₂Te	Hydrogen Telluride	h2te
21	Mn	Manganese atom	mn
22	I	Iodine atom	iodine
23	I^-	Iodine atom anion	iodine-
24	I⁺	Iodine atom cation	iodine+
25	HI	Hydrogen iodide	hi
26	HI⁺	Hydrogen iodide cation	hi+
27	H₂I⁺	Iodonium	h2i+
28	Fe	Iron atom	fe
29	Xe	Xenon atom	xe
30	XeH⁺	Xenon, protonated	xeh+
31	Co	Cobalt atom	cobalt
32	Ni	Nickel atom	ni
33	TiN	Titanium mononitride	tin
34	SbN	Antimony nitride	sbn
35	TeO	Tellurium monoxide	teo
36	Te₂	Tellurium diatomic	te2
37	H₂ONH₃	Water Ammonia Dimer	h2onh3
38	KF	Potassium Fluoride	kf
39	KCl	Potassium Chloride	kcl
40	KBr	Potassium Bromide	kbr
41	LiI	Lithium Iodide	lii
42	NaI	Sodium Iodide	nai
43	KI	Potassium Iodide	ki
44	ZnF^-	Zinc monofluoride anion	znf-
45	ZnF⁺	Zinc monofluoride cation	znf+
46	AlI	Aluminum monoiodide	ali
47	SbF	Antimony monofluoride	sbf
48	SbCl	Antimony monochloride	sbcl
49	IO	Iodine monoxide	io
50	IF	Iodine monofluoride	if
51	ICl	Iodine monochloride	icl
52	IBr	Iodine monobromide	ibr
53	I₂	Iodine diatomic	i2
54	I₂⁺	Iodine diatomic cation	i2+
55	HOI	Hypoiodous acid	hoi
56	FHF	Hydrogen difluoride	fhf
57	H₂F₂	Hydrogen fluoride dimer	h2f2
58	CH₃I	methyl iodide	ch3i
59	SiH₃I	Silyl Iodide	sih3i
60	CuCN	Copper cyanide	cucn
61	HCNN	diazomethyl radical	hcnn
62	NH₂BHNH₂	diaminoborane	nh2bhnh2
63	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
64	SCTe	Carbon sulfide Telluride	scte
65	TeO₂	Tellurium Dioxide	teo2
66	CS₂H⁺	Carbon disulfide, protonated	cs2h+
67	HNNO	nitrosoazane	hnno
68	CH₃CO^-	Acetyl anion	ch3co-
69	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
70	H₂OH₂CO	water formaldehyde dimer	h2oh2co
71	CH₃OHH₂O	methanol water dimer	ch3ohh2o
72	H₂OCH₃OH	water methanol dimer	h2och3oh
73	ICN	Cyanogen iodide	icn
74	INO	Nitrosyl iodide	ino
75	I₃^-	triiodide	i3-
76	CH₂FI	fluoroiodomethane	ch2fi
77	CH₂ClI	chloroiodomethane	ch2cli
78	CH₂BrI	bromoiodomethane	ch2bri
79	CH₂I₂	Diiodomethane	ch2i2
80	CH₂CHF⁺	fluoroethene cation	ch2chf+
81	C₂H₃I	Vinyl iodide	c2h3i
82	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
83	C₂H₅I	Ethyl iodide	c2h5i
84	XeF₂	Xenon difluoride	xef2
85	C₄H₄	cyclobutadiene	cbd
86	B(CH₃)₃	trimethylborane	bme3
87	SiH(CH₃)₃	trimethylsilane	trimsi
88	C₃H₇N	Azetidine	azet
89	Li₂O₂	dilithium dioxide	li2o2
90	CO₃	Carbon trioxide	co3
91	TeO₃	Tellurium trioxide	teo3
92	C₂H₂CO	cyclopropenone	c2h2co
93	HCCCHO	2-propynal	hcccho
94	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
95	H₂CS₃	thiocarbonic acid	h2cs3
96	C₃H₄O	2-Propyn-1-ol	c107197
97	C₃H₄O	Methylketene	c6004440
98	NH₂CONH₂⁺	Urea cation	urea+
99	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
100	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
101	HCOOHH₂O	Formic acid water dimer	hcoohh2o
102	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
103	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
104	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
105	Na₂F₂	Sodium Fluoride Dimer	na2f2
106	AlBr₃	Aluminum Bromide	albr3
107	ClO₃	Chlorine trioxide	clo3
108	BrO₃^-	Bromate anion	bro3-
109	SbF₃	Antimony Trifluoride	sbf3
110	SbCl₃	Antimony Trichloride	sbcl3
111	AsBr₃	Arsenic tribromide	asbr3
112	NI₃	Nitrogen triiodide	ni3
113	PI₃	Phosphorus triiodide	pi3
114	IF₃	iodone trifluoride	if3
115	CHF₂I	difluoroiodomethane	chf2i
116	CHFClI	fluorochloroiodomethane	chfcli
117	CHCl₂I	dichloroiodomethane	chcl2i
118	CHI₃	Iodoform	chi3
119	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
120	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
121	CH₂CFCH₃	2-fluoropropene	2fpro
122	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
123	C₅H₇	1,3-pentadienyl radical	pdyl
124	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
125	C₅H₁₀	Cyclopentane	c287923
126	C₂H₃N₃	1H-1,2,4-Triazole	c288880
127	C₄H₅N	2H-pyrrole	pyrrole2
128	C₄H₅N	3H-pyrrole	pyrrole3
129	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
130	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
131	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
132	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
133	C₄H₄O⁺	Furan cation	furan+
134	C₄H₈O	Furan, tetrahydro-	thf
135	C₄H₁₀O⁺	1-Butanol cation	butanol1+
136	CCl₄⁺	Carbon tetrachloride cation	ccl4+
137	CF₃I	trifluoroiodomethane	cf3i
138	CCl₃I	trichloroiodomethane	ccl3i
139	CFClBrI	fluorochlorobromoiodomethane	cfclbri
140	CF₂I₂	difluorodiiodomethane	cf2i2
141	CCl₂I₂	dichlorodiiodomethane	ccl2i2
142	CBr₃I	tribromoiododmethane	cbr3i
143	CI₄	tetraiodomethane	ci4
144	SiI₄	silicon tetraiodide	sii4
145	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
146	CHClCCHCl	1,3-dichloroallene	chclcchcl
147	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
148	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
149	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
150	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
151	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
152	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
153	C₄H₉F	1-fluorobutane	butaf1
154	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
155	XeF₄	Xenon tetrafluoride	xef4
156	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
157	C₆H₆⁺	Benzene cation	c6h6+
158	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
159	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
160	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
161	C₆H₁₂	3-methylenepentane	c760214
162	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
163	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
164	C₅H₅N	E-2,4-pentadienenitrile	bdcn
165	C₆H₆	Fulvene	fulvene
166	Li₂CO₃	Lithium Carbonate	li2co3
167	C₄H₄O₂	2(5H)-Furanone	furanone
168	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
169	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
170	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
171	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
172	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
173	C₅H₁₀O	2-Pentanone	mpk
174	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
175	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
176	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
177	C₂FCl₃	fluorotrichloroethene	c2fcl3
178	SbCl₅	Antimony pentachloride	sbcl5
179	IF₅	pentafluoroiodine	if5
180	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
181	C₇H₈	cycloheptatriene	cht
182	C₇H₈	Quadricyclane	qucy
183	C₆H₇N	2-Methylpyridine	mp
184	C₆H₁₃N	2-Methylpiperidine	pip2m
185	N₂O₅	Dinitrogen pentoxide	n2o5
186	C₆H₅O	phenoxy radical	phenoxy
187	C₅H₅NO	2(1H)-Pyridinone	c72762006
188	C₅H₅NO	2(3H)-Pyridinone	c9000048
189	C₅H₅NO	2(5H)-Pyridinone	c9000037
190	C₅H₅NO	2-Pyridinol	c109104
191	C₅H₅NO	3(2H)-Pyridinone	c9000004
192	C₅H₅NO	3(4H)-Pyridinone	c9000026
193	C₅H₅NO	3(6H)-Pyridinone	c9000015
194	C₅H₅NO	3-Pyridinol	c109002
195	C₅H₅NO	4(1H)-Pryidinone	c9000060
196	C₅H₅NO	4(3H)-Pryidinone	c9000059
197	C₅H₅NO	4-Pyridinol	c626642
198	C₆H₆O	2,4-Cyclohexadienone	c24599573
199	C₆H₅SH	Benzenethiol	phsh
200	C₄H₈O₂S	Sulfolane	sulfolane
201	CH(C₂H₃)₃	trivinyl methane	tvm
202	C₆H₁₂O	hexanal	c6h12o
203	CF₃COCl	trifluoroacetyl chloride	cf3cocl
204	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
205	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
206	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
207	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
208	CH₃C₆H₄CH₃	meta-xylene	mxylene
209	CH₃C₆H₄CH₃	paraxylene	pxylene
210	C₄O₄^--	squarate dianion	c4o4--
211	C₄H₄N₂O₂	Uracil	uracil
212	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
213	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
214	IF₇	Iodine heptafluoride	if7
215	C₆H₄F₂	metadifluorobenzene	mdfb
216	C₆N₄^-	tetracyanoethylene anion	tcne-
217	Fe(CO)₅	Iron pentacarbonyl	ipc
218	Fe(C₅H₅)₂	ferrocene	fecp2
219	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
220	C₁₂H₈	Acenaphthylene	acenaph
221	C₁₄H₁₀	Phenanthrene	phenanthrene
222	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