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

List of which calculations are completed at B3LYP /6-31G

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
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	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
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	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	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	C₂H₅⁺	Ethyl cation	¹A^'	C_s
418	C₂H₆	Ethane	¹A_1g	D_3d
419	C₂H₆	Ethane	¹A₁^'	D_3h
420	C₂H₆⁺	ethane cation	²B_g	C_2h
421	C₂H₆⁺	ethane cation	²A_g	C_i
422	CH₃SiH₃	methyl silane	¹A₁	C₃
423	Si₂H₆	disilane	¹E_u	D_3d
424	GeH₃CH₃	methyl germane	¹A₁	C_3v
425	C₂H₇⁺	Ethane, protonated	¹A	C₂
426	LiN	Lithium Nitride	³Σ	C_∞v
427	LiN	Lithium Nitride	¹Σ	C_∞v
428	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
429	LiP	Lithium monophosphide
430	LiP	Lithium monophosphide
431	BeN	Beryllium mononitride	⁴Σ	C_∞v
432	BeN	Beryllium mononitride	²Π	C_∞v
433	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
435	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
436	MgN	Magnesium Nitride
437	MgN	Magnesium Nitride
438	BN^-	boron nitride anion	²Σ	C_∞v
439	AlN^-	aluminum mononitride anion	²Σ	C_∞v
440	AlN⁺	aluminum mononitride cation	²Π	C_∞v
441	BP	Boron monophosphide	³Π	C_∞v
442	BP	Boron monophosphide	¹Σ	C_∞v
443	AlP	Aluminum monophosphide	³Σ	C_∞v
444	AlP	Aluminum monophosphide	³Π	C_∞v
445	AlP	Aluminum monophosphide	¹Σ	C_∞v
446	GaN	Gallium mononitride	³Π	C_∞v
447	GaN	Gallium mononitride	¹Σ	C_∞v
448	GaP	Gallium monophosphide	³Σ	C_∞v
449	GaP	Gallium monophosphide	¹Σ	C_∞v
450	GaAs	Gallium arsenide	³Π
451	GaAs	Gallium arsenide	¹Σ
452	BN	boron nitride	³Π	C_∞v
453	BN	boron nitride	¹Σ	C_∞v
454	BN⁺	boron nitride cation	²Π	C_∞v
455	AlN	Aluminum nitride	³Π_i	C_∞v
456	AlN	Aluminum nitride	¹Σ	C_∞v
457	CN	Cyano radical	²Σ	C_∞v
458	CN^-	cyanide anion	¹Σ	C_∞v
459	CN⁺	Cyano cation	¹Σ	C_∞v
460	CP	Carbon monophosphide	²Σ	C_∞v
461	CP^-	carbon monophosphide anion	¹Σ	C_∞v
462	CP⁺	carbon monophosphide cation	³Σ	C_∞v
463	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
464	SiN	Silicon nitride	²Σ	C_∞v
465	SiN^-	silicon mononitride anion	¹Σ	C_∞v
466	SiN⁺	silicon mononitride cation	³Π	C_∞v
467	SiP	Silicon monophosphide	²Π	C_∞v
468	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
469	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
470	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
471	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
472	N₂	Nitrogen diatomic
473	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
474	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
475	PN	Phosphorus mononitride	¹Σ	C_∞v
476	PN^-	phosphorus nitride anion	²Π	C_∞v
477	PN⁺	phosphorus nitride cation	²Π	C_∞v
478	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
479	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
480	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
481	AsN	Arsenic mononitride	¹Σ	C_∞v
482	AsP	Arsenic monophosphide	¹Σ	C_∞v
483	As₂	Arsenic diatomic	¹Σ_g	D_∞h
484	HNB	hydrogen nitrogen boron	²Σ	C_∞v
485	HNC	hydrogen isocyanide	¹Σ	C_∞v
486	HCN	Hydrogen cyanide	¹Σ	C_∞v
487	HCN^-	Hydrogen cyanide anion	²A^'	C_s
488	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
489	HNC⁺	hydrogen isocyanide cation
490	HCP	Phosphaethyne	¹Σ	C_∞v
491	HCP⁺	Phosphaethyne cation
492	NNH	Dinitrogen monohydride	²A^'	C_s
493	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
494	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
495	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
496	LiNH₂	lithium amide
497	HBNH	Boranimine	¹Σ	C_∞v
498	CNH₂	Aminomethylidyne radical	²B₂	C_2v
499	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
500	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
501	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
502	HCNH	methyleneazane	²A^'	CS cis
503	HCNH	methyleneazane	²A^'	CS trans
504	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
505	H₂NN	Isodiazene
506	N₂H₂	(E)-diazene	¹A_g	C_2h
507	N₂H₂	(Z)-Diazene	¹A₁	C_2v
508	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
509	CH₂NH	Methanimine	¹A^'	C_s
510	CH₂NH⁺	Methanimine cation
511	CHNH₂	aminomethylene
512	CHNH₂⁺	Aminocarbene cation
513	CH₂PH	Phosphaethene	¹A^'	C_s
514	BH₂NH₂	Boranamine
515	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
516	N₂H₄	Hydrazine	¹A	C₂
517	N₂H₄⁺	hydrazine cation	²A_G	C_2h
518	P₂H₄	Diphosphine	¹A	C₂
519	CH₃NH₂	methyl amine	¹A^'	C_s
520	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
521	CH₃PH₂	Methyl phosphine	¹A^'	C_s
522	SiH₃NH₂	Silane, amino
523	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
524	BH₃PH₃	borane phosphine
525	BH₃NH₃	borane ammonia	¹A₁	C_3v
526	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
527	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
528	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
529	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
530	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
531	N₂H₇⁺	ammonia ammonium dimer
532	LiO	lithium oxide	²Σ	C_∞v
533	LiO^-	lithium oxide anion	¹Σ	C_∞v
534	LiO^-	lithium oxide anion	³Σ	C_∞v
535	LiO⁺	lithium oxide cation	³Σ	C_∞v
536	LiO⁺	lithium oxide cation	¹Σ	C_∞v
537	LiS	Lithium monosulfide	²Π	C_∞v
538	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
539	NaO	sodium monoxide	²Σ	C_∞v
540	NaO^-	sodium oxide anion	¹Σ	C_∞v
541	NaO⁺	sodium oxide cation	³Σ	C_∞v
542	KO	Potassium monoxide	²Σ	C_∞v
543	KO⁺	Potassium monoxide cation	³Σ	C_∞v
544	NaS	Sodium sulfide	²Π	C_∞v
545	CuO	Copper Monoxide	²Π	C_∞v
546	LiSe	Lithium monoselenide
547	BeO	beryllium oxide	¹Σ	C_∞v
548	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
549	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
550	BeS	beryllium sulfide	¹Σ	C_∞v
551	MgO	magnesium oxide	¹Σ⁺	C_∞v
552	MgO^-	magnesium oxide anion	²Σ	C_∞v
553	MgO⁺	magnesium oxide cation	²Π	C_∞v
554	CaO	Calcium monoxide	¹Σ	C_∞v
555	MgS	magnesium sulfide	¹Σ	C_∞v
556	MgS^-	magnesium sulfide anion	²Σ	C_∞v
557	MgS⁺	magnesium sulfide cation	²Π	C_∞v
558	CaS	Calcium sulfide	¹Σ	C_∞v
559	ZnO	zinc monoxide	¹Σ	C_∞v
560	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
561	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
562	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
563	BO	boron monoxide	²Σ	C_∞v
564	BO^-	boron monoxide anion	¹Σ	C_∞v
565	AlO	Aluminum monoxide	²Σ	C_∞v
566	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
567	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
568	BS	boron sulfide	²Σ	C_∞v
569	BS^-	boron monosulfide anion	¹Σ	C_∞v
570	BS⁺	boron monosulfide cation	¹Σ	C_∞v
571	AlS	Aluminum sulfide	²Σ	C_∞v
572	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
573	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
574	ScO	Scandium monoxide	²Σ	C_∞v
575	GaO	Gallium monoxide	²Σ	C_∞v
576	GaS	Gallium monosulfide
577	BO⁺	boron monoxide cation	¹Σ	C_∞v
578	CO	Carbon monoxide	¹Σ	C_∞v
579	CO	Carbon monoxide	³Π	C_∞v
580	CO^-	carbon monoxide anion	²Π	C_∞v
581	CO⁺	carbon monoxide cation	²Σ	C_∞v
582	CS	carbon monosulfide	¹Σ	C_∞v
583	CS^-	carbon monosulfide anion	²Π	C_∞v
584	CS⁺	carbon monosulfide cation	²Σ	C_∞v
585	SiO	Silicon monoxide	¹Σ	C_∞v
586	SiO^-	silicon monoxide anion	²Π	C_∞v
587	SiO⁺	silicon monoxide cation	²Σ	C_∞v
588	SiS	silicon monosulfide	¹Σ	C_∞v
589	SiS^-	silicon monosulfide anion	²Π	C_∞v
590	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
591	TiO	Titanium monoxide	³Δ	C_∞v
592	CSe	Carbon monoselenide	¹Σ	C_∞v
593	CSe^-	Carbon monoselenide anion	²Π	C_∞v
594	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
595	GeO	Germanium monoxide	¹Σ	C_∞v
596	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
597	GeS	Germanium monosulfide	¹Σ	C_∞v
598	SiSe	Silicon Monoselenide
599	SiSe⁺	Silicon Monoselenide cation
600	GeSe	Germanium monoselenide
601	NO	Nitric oxide	²Π	C_∞v
602	NO^-	nitric oxide anion	³Σ	C_∞v
603	NO^-	nitric oxide anion	¹Δ	C_∞v
604	NO⁺	nitric oxide cation	¹Σ	C_∞v
605	NS	Mononitrogen monosulfide	²Π	C_∞v
606	NS^-	nitrogen sulfide anion	³Σ	C_∞v
607	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
608	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
609	PO	Phosphorus monoxide	²Π	C_∞v
610	PO^-	phosphorus monoxide anion	³Σ	C_∞v
611	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
612	PS	phosphorus sulfide	²Σ	C_∞v
613	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
614	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
615	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
616	VO	Vanadium monoxide	⁴Σ^-
617	AsO	Arsenic monoxide	²Π	C_∞v
618	NSe	Nitrogen monoselenide	²Π	C_∞v
619	AsS	Arsenic monosulfide	²Π	C_∞v
620	PSe	Phosphorus monoselenide	²Π	C_∞v
621	AsSe	Arsenic monoselenide	²Π	C_∞v
622	O₂	Oxygen diatomic	³Σ_g	D_∞h
623	O₂	Oxygen diatomic	¹Δ_g	D_∞h
624	O₂^-	oxygen diatomic anion	²Π	D_∞h
625	O₂^--	dioxygen dianion
626	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
627	SO	Sulfur monoxide	³Σ	C_∞v
628	SO	Sulfur monoxide	¹Σ	C_∞v
629	SO^-	sulfur monoxide anion	²Π	C_∞v
630	SO⁺	sulfur monoxide cation	²Π	C_∞v
631	S₂	Sulfur diatomic	³Σ_g	D_∞h
632	S₂	Sulfur diatomic	¹Σ	D_∞h
633	S₂^-	sulfur diatomic anion	²Π	D_∞h
634	S₂⁺	sulfur diatomic cation	²Π	D_∞h
635	SeO	Selenium monoxide	³Σ	C_∞v
636	SeO	Selenium monoxide	¹?	C_∞v
637	SeO^-	selenium monoxide anion	²Π	C_∞v
638	SeO⁺	selenium monoxide cation	²Π	C_∞v
639	SeS	Selenium monosulfide	³Σ	C_∞v
640	SeS^-	selenium monosulfide anion	²Π	C_∞v
641	SeS⁺	selenium monosulfide cation	²Π	C_∞v
642	Se₂	Selenium diatomic	³Σ_g	D_∞h
643	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
644	Se₂^-	selenium diatomic anion	²Π	D_∞h
645	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
646	LiOH	lithium hydroxide	¹Σ	C_∞v
647	NaOH	sodium hydroxide	¹Σ	C_∞v
648	KOH	Potassium hydroxide	¹Σ	C_∞v
649	BeOH	beryllium monohydroxide	²A^'	C_s
650	BeOH	beryllium monohydroxide	²Σ	C_∞v
651	MgOH	magnesium hydroxide	²A^'	C_s
652	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
653	HBO	Boron hydride oxide	¹Σ	C_∞v
654	HBS	hydrogen boron sulfide	¹Σ	C_∞v
655	COH	Hydroxymethylidyne
656	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
657	HCO	Formyl radical	²A^'	C_s
658	HCO^-	formyl anion	¹A^'	C_s
659	HCO⁺	Formyl cation	¹Σ	C_∞v
660	HCS	Thioformyl radical	²A^'	C_s
661	HCS^-	Thioformyl anion	¹A^'	C_s
662	HCS⁺	Thioformyl cation	¹Σ	C_∞v
663	HNO	Nitrosyl hydride	¹A^'	C_s
664	HNO^-	Nitrosyl hydride anion	²A^"	C_s
665	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
666	NOH	Hydroxyimidogen	³A^"	C_s
667	NOH⁺	O-protonated nitric oxide	²A^'	C_s
668	HNS	Sulfur imide	¹A^'	C_s
669	HNS^-	Sulfur imide anion	²A	C_s
670	HO₂	Hydroperoxy radical	²A^"	C_s
671	HO₂^-	Hydroperoxy anion	¹A^'	C_s
672	HO₂⁺	Hydroperoxy cation	³A^"	C_s
673	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
674	HSO⁺	Sulfur Monoxide, S-protonated
675	SOH	Sulfur Hydroxide
676	SOH⁺	Sulfur Monoxide, protonated
677	HS₂	Thiosulfeno radical	²A^"	C_s
678	H₂CO	Formaldehyde	¹A₁	C_2v
679	H₂CO^-	formaldehyde anion	²A^'	C_s
680	H₂CO^-	formaldehyde anion
681	H₂CO⁺	formaldehyde cation	²B₂	C_2v
682	HOCH	hydroxycarbene	¹A^'	CS trans
683	HOCH	hydroxycarbene	¹A^'	CS cis
684	H₂CS	Thioformaldehyde	¹A₁	C_2v
685	H₂CS^-	thioformaldehyde anion
686	H₂CS^-	thioformaldehyde anion
687	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
688	H₂CSe	Selenoformaldehyde
689	H₂NO	nitroxide	²B₁	C_2v
690	H₂NO	nitroxide	²A^'	C_s
691	H₂O₂	Hydrogen peroxide	¹A	C₂
692	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
693	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
694	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
695	H₂OO	water oxide
696	HOSH	hydrogen thioperoxide
697	H₂S₂	Disulfane	¹A	C₂
698	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
699	H₂Se₂	hydrogen diselenide
700	CH₂OH	Hydroxymethyl radical	²A	C₁
701	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
702	CH₃O	Methoxy radical	²A^'	C₁
703	CH₃O^-	methoxy anion	¹A₁	C_3v
704	CH₃O⁺	Methoxy cation	³A₁	C_3v
705	CH₃S	thiomethoxy	²A^'	C_3v
706	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
707	NH₂OH	hydroxylamine	¹A^'	C_s
708	NH₂OH⁺	Hydroxylamine cation
709	NH₃O	Ammonia Oxide	¹A₁	C_3v
710	H₂POH	Phosphinous acid	¹A₁^'	CS trans
711	H₂POH	Phosphinous acid	¹A₁^'	CS cis
712	H₃PO	Phosphine oxide	¹A₁	C_3v
713	NH₂SH	Thiohydroxylamine
714	NH₂SH	Thiohydroxylamine
715	NH₃S	sulfidoazane
716	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
717	CH₃OH	Methyl alcohol	¹A^'	C_s
718	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
719	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
720	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
721	CH₃OH⁺	Methyl alcohol cation	²A	C₁
722	CH₃SH	Methanethiol	¹A^'	C_s
723	CH₃SH⁺	Methanethiol cation	²A^"	C_s
724	SiH₃OH	silanol
725	CH₃SeH	Methane selenol	¹A^'	C_s
726	NH₂OH₂⁺	protonated hydroxylamine
727	NH₃OH⁺	N-protonated hydroxylamine
728	H₂OH₂O	water dimer	¹A^'	C_s
729	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
730	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
731	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
732	LiF	lithium fluoride	¹Σ	C_∞v
733	LiCl	lithium chloride	¹Σ	C_∞v
734	LiCl^-	lithium chloride anion	²Σ	C_∞v
735	LiCl⁺	lithium chloride cation	²Π	C_∞v
736	NaF	sodium fluoride	¹Σ	C_∞v
737	NaF^-	sodium fluoride anion	²Σ	C_∞v
738	NaF⁺	sodium fluoride cation	²Σ	C_∞v
739	KF	Potassium Fluoride	¹Σ	C_∞v
740	NaCl	Sodium Chloride	¹Σ	C_∞v
741	NaCl^-	sodium chloride anion	²Σ	C_∞v
742	NaCl⁺	sodium chloride cation	²Π	C_∞v
743	KCl	Potassium Chloride	¹Σ	C_∞v
744	CuF	Copper monofluoride	¹Σ	C_∞v
745	LiBr	Lithium Bromide	¹Σ	C_∞v
746	LiBr^-	lithium bromide anion	²Σ	C_∞v
747	LiBr⁺	lithium bromide cation	²Π	C_∞v
748	CuCl	Copper monochloride	¹Σ	C_∞v
749	NaBr	Sodium Bromide	¹Σ	C_∞v
750	NaBr^-	sodium bromide anion	²Σ	C_∞v
751	NaBr⁺	sodium bromide cation	²Π	C_∞v
752	KBr	Potassium Bromide	¹Σ	C_∞v
753	LiF^-	lithium fluoride anion	²Σ	C_∞v
754	LiF⁺	lithium fluoride cation	²Π	C_∞v
755	BeF	Beryllium monofluoride	²Σ	C_∞v
756	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
757	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
758	BeCl	beryllium monochloride	²Σ	C_∞v
759	MgF	Magnesium monofluoride	²Σ	C_∞v
760	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
761	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
762	CaF	Calcium monofluoride	²Σ	C_∞v
763	MgCl	magnesium monochloride	²Σ	C_∞v
764	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
765	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
766	CaCl	calcium monochloride	²Σ	C_∞v
767	TiCl	Titanium Monochloride	⁴Σ	C_∞v
768	ZnF	Zinc monofluoride	²Σ	C_∞v
769	ZnCl	Zinc monochloride	²Σ	C_∞v
770	CaBr	Calcium monobromide
771	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
772	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
773	BF	Boron monofluoride	¹Σ	C_∞v
774	BF^-	Boron monofluoride anion	²Π	C_∞v
775	BF⁺	Boron monofluoride cation	²Σ	C_∞v
776	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
777	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
778	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
779	BCl	boron monochloride	¹Σ	C_∞v
780	BCl^-	boron monochloride anion	²Π	C_∞v
781	BCl⁺	boron monochloride cation	²Σ	C_∞v
782	AlCl	Aluminum monochloride	¹Σ	C_∞v
783	AlCl^-	aluminum monochloride anion	²Π	C_∞v
784	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
785	ScF	Scandium monofluoride	¹Σ	C_∞v
786	BBr	Boron monobromide	¹Σ	C_∞v
787	GaF	Gallium monofluoride	¹Σ	C_∞v
788	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
789	AlBr	Aluminum monobromide
790	GaCl	Gallium monochloride	¹Σ_G	C_∞v
791	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
792	GaBr	Gallium monobromide
793	CF	Fluoromethylidyne	²Π	C_∞v
794	CF^-	carbon monofluoride anion	³Σ	C_∞v
795	CF^-	carbon monofluoride anion	¹Σ	C_∞v
796	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
797	CCl	carbon monochloride	²Π	C_∞v
798	CCl^-	carbon monochloride anion	³Σ	C_∞v
799	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
800	SiF	silicon monofluoride	²Π	C_∞v
801	SiF^-	silicon monofluoride anion	³Σ	C_∞v
802	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
803	SiCl	Clorosilylidyne	²Π	C_∞v
804	SiCl^-	silicon monochloride anion	³Σ	C_∞v
805	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
806	CBr	Carbon monobromide	²Π	C_∞v
807	GeF	Germanium monofluoride	²Π	C_∞v
808	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
809	GeCl	Germanium monochloride	²Π	C_∞v
810	GeCl⁺	Germanium monochloride cation
811	SiBr	Silicon monobromide	²Π	C_∞v
812	SiBr⁺	Silicon monobromide cation
813	NF	nitrogen fluoride	³Σ	C_∞v
814	NF	nitrogen fluoride	¹Σ	C_∞v
815	NF^-	nitrogen monofluorine anion	²Π	C_∞v
816	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
817	NCl	nitrogen monochloride	³Σ	C_∞v
818	NCl	nitrogen monochloride	¹Σ	C_∞v
819	NCl^-	nitrogen monochloride anion	²Π	C_∞v
820	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
821	PF	phosphorus monofluoride	³Σ	C_∞v
822	PF	phosphorus monofluoride	¹Δ	C_∞v
823	PF^-	phosphorus monofluoride anion	²Π	C_∞v
824	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
825	PCl	phosphorus chloride	³Σ	C_∞v
826	PCl	phosphorus chloride	¹Σ	C_∞v
827	PCl^-	phosphorus monochloride anion	²Π	C_∞v
828	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
829	AsF	Arsenic monofluoride	³Σ	C_∞v
830	AsF	Arsenic monofluoride	¹Δ	C_∞v
831	NBr	nitrogen monobromide	³Σ^-	C_∞v
832	AsCl	Arsenic monochloride	³Σ	C_∞v
833	PBr	Phosphorus monobromide
834	FO	Oxygen monofluoride	²Π	C_∞v
835	FO^-	flourine oxide anion	¹Σ	C_∞v
836	FO⁺	fluorine monoxide cation	³Σ	C_∞v
837	ClO	Monochlorine monoxide	²Π	C_∞v
838	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
839	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
840	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
841	SF	Monosulfur monofluoride	²Π	C_∞v
842	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
843	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
844	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
845	SCl	sulfur monochloride	²Π	C_∞v
846	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
847	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
848	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
849	BrO	Bromine monoxide	²Π	C_∞v
850	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
851	BrO⁺	Bromine monoxide cation
852	SeF	Selenium monofluoride	²Π	C_∞v
853	SBr	Sulfur monobromide radical
854	SBr⁺	Sulfur monobromide cation
855	SeCl	Selenium monochloride	²Π	C_∞v
856	SeBr	Selenium monobromide
857	BrCl	Bromine monochloride	¹Σ	C_∞v
858	F₂	Fluorine diatomic	¹Σ_g	D_∞h
859	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
860	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
861	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
862	ClF^-	clorine monofluoride anion	²Σ	C_∞v
863	ClF⁺	clorine monofluoride cation	²Π	C_∞v
864	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
865	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
866	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
867	BrF	Bromine monofluoride	¹Σ	C_∞v
868	BrF^-	bromine fluoride anion	²Σ	C_∞v
869	BrF⁺	bromine fluoride cation	²Π	C_∞v
870	BrCl^-	bromine chloride anion	²Σ	C_∞v
871	BrCl⁺	bromine chloride cation	²Π	C_∞v
872	Br₂	Bromine diatomic	¹Σ_g	D_∞h
873	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
874	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
875	HCF	Fluoromethylene	¹A^'	C_s
876	HCF	Fluoromethylene	³A^"	C_s
877	HCCl	Chloromethylene	¹A^'	C_s
878	HCCl	Chloromethylene	³A^"	C_s
879	HSiF	fluorosilylene
880	HSiCl	Chlorosilylene
881	HSiBr	monobromosilylene
882	CHBr	bromomethylene	¹A^'	C_s
883	CHBr	bromomethylene	³A^"	C_s
884	HOF	Hypofluorous acid	¹A^'	C_s
885	DOCl	Hypochlorous acid-d	¹A^'	C_s
886	HOCl	hypochlorous acid	¹A^'	C_s
887	HOCl⁺	hypochlorous acid cation
888	HOBr	Hypobromous acid	¹A^'	C_s
889	HOBr⁺	Hypobromous acid cation	²A^"	C_s
890	F₂H⁺	Fluorine, protonated	¹A^'	C_s
891	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
892	ClFH⁺	Chlorine fluoride, F-protonated
893	FClH⁺	Chlorine fluoride, Cl-protonated
894	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
895	CH₂Br	bromomethyl radical	²A^'	C_s
896	CH₂Br	bromomethyl radical
897	CH₂F	fluoromethyl radical	²A	C_s
898	CH₂F⁺	fluoromethyl cation
899	CH₂Cl⁺	chloromethyl cation
900	CH₂Cl	chloromethyl radical	²A^'	C_s
901	CH₂Cl	chloromethyl radical	²B₁	C_2v
902	NH₂F	monofluoroamine	¹A^'	C_s
903	NH₂Cl	chloramine	¹A^'	C_s
904	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
905	CH₃F⁺	methyl fluoride cation
906	CD₃F	methylfluoride-d3	¹A₁	C_3v
907	CH₃F	Methyl fluoride	¹A₁	C_3v
908	CD₃Cl	methyl chloride d3	¹A₁	C_3v
909	CH₃Cl	Methyl chloride	¹A₁	C_3v
910	CH₃Cl⁺	Methyl chloride cation
911	SiH₃F	monofluorosilane	¹A₁	C_3v
912	SiH₃Cl	chlorosilane	¹A₁	C₁
913	CH₃Br	methyl bromide	¹A₁	C_3v
914	GeH₃F	monofluorogermane
915	GeH₃Cl	monochlorogermane
916	SiH₃Br	bromosilane	¹A₁	C_3v
917	NH₃Cl⁺	protonated monochloroammonia
918	CH₃ClH⁺	methyl chloride, protonated
919	NH₄Cl	Ammonium chloride
920	LiNe⁺	Lithium Neon cation
921	Ne₂	Neon diatomic	¹Σ_g	D_∞h
922	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
923	Ar₂	Argon diatomic	¹S_g	D_∞h
924	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
925	Li₃	Lithium trimer	²B₂	C_2v
926	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
927	C₃	carbon trimer	¹Σ_g	D_∞h
928	C₃	carbon trimer	¹A₁	C_2v
929	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
930	SiC₂	Silicon dicarbide
931	C₃H₃	cyclopropenyl radical	²A^'	C_s
932	C₃H₃	Propargyl radical	²B₁	C_s
933	C₃H₃^-	Propargyl anion	¹A^'	C_s
934	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
935	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
936	C₃H₄	cyclopropene	¹A₁	C_2v
937	CH₂CCH₂	allene	¹A₁	D_2d
938	CH₃CCH	propyne	¹A^'	C_3v
939	C₃H₅	Allyl radical	²A₂	C_2v
940	C₃H₅⁺	Allyl cation	¹A₁	C_2v
941	CH₃CHCH	1-propenyl radical	²A^'	C_s
942	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
943	C₃H₆	Cyclopropane	¹A₁^'	D_3h
944	CH₂CHCH₃	Propene	¹A^'	C_s
945	C₃H₇	n-Propyl radical	²A^"	C₁
946	C₃H₇⁺	cyclopropane, protonated
947	CH₃CHCH₃	Isopropyl radical	²A	C₂
948	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
949	C₃H₈	Propane	¹A₁	C_2v
950	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
951	Si₃H₈	trisilane
952	LiCN	lithium cyanide	¹Σ	C*V LiCN
953	LiCN	lithium cyanide	¹A^'	C_s
954	LiCN	lithium cyanide	¹Σ	C*V LiNC
955	NaCN	Sodium Cyanide	¹Σ	C_∞v
956	NaCN	Sodium Cyanide	¹A	C_s
957	NaCN	Sodium Cyanide	¹Σ	C_∞v
958	KCN	Potassium cyanide	¹Σ	C_∞v
959	KCN	Potassium cyanide	¹Σ	C_∞v
960	KCN	Potassium cyanide	¹A^'	C_s
961	ZnCN	Zinc monocyanide	²Σ	C_∞v
962	ZnNC	Zinc isocyanide	²Σ	C_∞v
963	AlCN	Aluminum monocyanide
964	AlNC	Aluminum isocyanide
965	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
966	CNN	Diazocarbene
967	NCN	Cyanoimidogen	³Σ_g	D_∞h
968	NCN	Cyanoimidogen	¹Σ_g	D_∞h
969	N₃	azide radical	²Π_g	D_∞h
970	N₃^-	azide anion	¹Σ_G	D_∞h
971	N₃⁺	azide cation	³Σ_g	D_∞h
972	N₃⁺	azide cation	³Σ	C_∞v
973	HCCN	cyanomethylene	³A^"	C_s
974	HCCN	cyanomethylene	³Σ	C_∞v
975	HCCN	cyanomethylene
976	HN₃	hydrogen azide	¹A^'	C_s
977	HN₃⁺	Hydrazoic acid cation
978	HNCNH	diiminomethane	¹A	C₂
979	CH₂N₂	diazirine	¹A₁	C_2v
980	CH₂NN	diazomethane	¹A₁	C_2v
981	NH₂CN	cyanamide	¹A^'	C_s
982	NH₂CN	cyanamide	¹A₁	C_2v
983	HNNNH⁺	1,2-Triazadienium
984	NH₂NN⁺	hydrazoic acid, protonated
985	CH₃CN	Acetonitrile	¹A₁	C_3v
986	CH₃CN^-	acetonitrile anion	²E	C_3v
987	CH₃CN^-	acetonitrile anion	²A^'	C_s
988	CH₃CN⁺	Acetonitrile cation	²E	C_3v
989	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
990	CH₃NC	methyl isocyanide	¹A₁	C_3v
991	CHNCH₂	2H-Azirine
992	CHNHCH	1H-Azirine
993	H₂CCNH	Ethenimine
994	H₂CNCH	methyleneaminomethylene
995	HCCNH₂	Ethynamine
996	HCNCH₂⁺	2H-Azirine cation
997	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
998	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
999	NH₂CNH⁺	cyanamide, cn protonated
1000	NH₃CN⁺	cyanamide, amine protonated
1001	CH₂CHNH	vinylazine	²A^"	CS cis
1002	CH₂CHNH	vinylazine	²A^"	CS trans
1003	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1004	NHCHNH₂	aminomethanimine	¹A	C₁
1005	C₂H₅N	Aziridine	¹A^'	C₁
1006	CH₂CHNH₂	aminoethene	¹A	C₁
1007	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1008	CH₃CHNH	ethanimine	¹A^'	CS NH up
1009	CH₃CHNH	ethanimine	¹A^'	CS NH down
1010	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1011	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1012	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1013	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1014	CH₃CH₂NH₂	Ethylamine
1015	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1016	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1017	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1018	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1019	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1020	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1021	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1022	Li₂S	dilithium sulfide	¹A₁	C_2v
1023	Na₂O	disodium monoxide	¹Σ_g	Linear
1024	Na₂O	disodium monoxide	¹A₁	C_2v
1025	Na₂S	Sodium sulfide
1026	Na₂S	Sodium sulfide
1027	LiO₂	Lithium dioxide
1028	NaO₂	Sodium superoxide
1029	CCO	Dicarbon monoxide	³Σ	C_∞v
1030	CCO	Dicarbon monoxide	¹Π	C_∞v
1031	CNO^-	fulminate	¹Σ	C_∞v
1032	NCO	isocyanato radical	²Π	C_∞v
1033	NCO^-	cyanate	¹Σ	C_∞v
1034	SCN	thiocyanato radical	²Π	C_∞v
1035	SCN^-	thiocyanide anion	¹Σ	C_∞v
1036	BO₂	Boron dioxide	²A^'	D_∞h
1037	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1038	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1039	N₂O	Nitrous oxide	¹Σ	C_∞v
1040	N₂O^-	Nitrous oxide anion	²A^'	C_s
1041	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1042	NNS	Nitrogen sulfide	¹Σ	C_∞v
1043	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1044	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1045	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1046	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1047	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1048	OCS	Carbonyl sulfide	¹Σ	C_∞v
1049	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1050	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1051	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1052	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1053	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1054	TiO₂	Titanium dioxide	¹A₁	C_2v
1055	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1056	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1057	OCSe	Carbonyl selenide	¹Σ	C_∞v
1058	SCSe	Carbon sulfide selenide
1059	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1060	CSe₂	Carbon diselenide	¹A₁	D_∞h
1061	NO₂	Nitrogen dioxide	²A₁	C_2v
1062	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1063	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1064	NSO	sulfinyl amidogen
1065	PO₂	Phosphorus dioxide	²A₁	C_2v
1066	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1067	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1068	SNO	Nitrogen oxide sulfide
1069	AsO₂	Aresenic dioxide	²A₁	C_2v
1070	O₃	Ozone	¹A₁	C_s
1071	O₃^-	Ozone anion	²B₁	C_2v
1072	O₃⁺	Ozone cation	²A₁	C_2v
1073	SO₂	Sulfur dioxide	¹A₁	C_2v
1074	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1075	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1076	SSO	Disulfur monoxide	¹A^'	C_s
1077	S₃	Sulfur trimer	¹A₁	C_2v
1078	S₃	Sulfur trimer
1079	S₃^-	Sulfur trimer anion	²B₁	C_2v
1080	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1081	SeO₂	Selenium dioxide	¹A₁	C_2v
1082	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1083	HCCO	ketenyl radical	²Π	C_∞v
1084	HCCO	ketenyl radical	²A^"	C_s
1085	HCNO	fulminic acid	¹Σ	C_∞v
1086	HCNO	fulminic acid	¹A^'	C_s
1087	HNCO	Isocyanic acid	¹A^'	C_s
1088	HOCN	cyanic acid	¹A^'	C_s
1089	HNCS	Isothiocyanic acid
1090	HNCS	Isothiocyanic acid
1091	HSCN	thiocyanic acid	¹A^'	C_s
1092	HCO₂^-	formate anion	¹A₁	C_2v
1093	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1094	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1095	HCOO	formate neutral radical	²A^'	C_s
1096	HOCO	Hydrocarboxyl radical	¹A^'	cis
1097	HOCO	Hydrocarboxyl radical	¹A^'	trans
1098	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1099	HNO₂	Nitrous acid	¹A^'	C_s
1100	HNO₂⁺	nitrous acid cation	²A^'	C_s
1101	O₃H⁺	protonated ozone	¹A^'	C_s
1102	O₃H⁺	protonated ozone
1103	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1104	C₂H₂O	Oxirene	¹A₁	C_2v
1105	CH₂CO	Ketene	¹A₁	C_2v
1106	CH₂CO⁺	Ketene cation	²B₁	C_2v
1107	HCCOH	ethynol	¹A^'	C_s
1108	CH₂CS	Thioketene
1109	Be(OH)₂	Beryllium hydroxide
1110	Be(OH)₂	Beryllium hydroxide
1111	Be(OH)₂	Beryllium hydroxide
1112	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1113	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1114	NH₂NO	Nitrosamide	¹A	C₁
1115	CH₂O₂	Dioxirane	¹A₁	C_2v
1116	H₂COO	Dioxymethyl radical	²A^'	C_s
1117	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1118	HCOOH	Formic acid	¹A^'	C_s
1119	HCOOH	Formic acid
1120	H₂O₃	Hydrogen trioxide	¹A	C₂
1121	HSSSH	trisulfane	¹A	C₂
1122	HSSSH	trisulfane	¹A^'	C_s
1123	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1124	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1125	BH₃CO	Borane carbonyl	¹A₁	C_3v
1126	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1127	CH₂CHO	Vinyloxy radical	²A^"	C_s
1128	CH₂COH⁺	ketene, protonated
1129	CH₃CO	Acetyl radical	²A^'	C_s
1130	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1131	CH₂NOH	formaldoxime	¹A^'	C_s
1132	CH₃NO	nitrosomethane	¹A^'	C_s
1133	CHONH₂	formamide	¹A^'	Planar
1134	CHONH₂	formamide	¹A	Non-Planar
1135	CNOH₃	1,2-oxaziridine	¹A	C₁
1136	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1137	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1138	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1139	CHSNH₂	thioformamide
1140	NHCHSH	Methanimidothioic acid
1141	CH₂OOH	CH2OOH radical	²A	C₁
1142	CH₃OO	methylperoxy radical	²A^"	C_s
1143	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1144	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1145	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1146	C₂H₄O⁺	ethylene oxide cation
1147	CH₂CHOH	ethenol	¹A^'	C_s
1148	CH₃CHO	Acetaldehyde	¹A^'	C_s
1149	CH₃CHO⁺	acetaldehyde cation
1150	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1151	C₂H₄S	Thiirane	¹A₁	C_2v
1152	CH₂CHSH	Ethenethiol
1153	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1154	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1155	NH₂CHOH⁺	Formamide, O-protonated
1156	CH₂(OH)₂	methanediol	¹A	C₂
1157	CH₃OOH	Methyl peroxide	¹A	C₁
1158	CH₃SSH	Hydrogen methyl disulfide
1159	HSCH₂SH	Methanedithiol
1160	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1161	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1162	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1163	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1164	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1165	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1166	CH₃OCH₂	methoxymethyl radical	²A	C₁
1167	NH₂CH₂OH	aminomethanol
1168	CH₃CH₂OH	Ethanol	¹A^'	C_s
1169	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1170	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1171	CH₃CH₂SH	ethanethiol	¹A	C₁
1172	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1173	CH₃SCH₃⁺	dimethyl sulfide cation
1174	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1175	CuF₂	Copper difluoride	²Π_g	D_∞h
1176	CuF₂	Copper difluoride
1177	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1178	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1179	FCN	Cyanogen fluoride	¹Σ	C_∞v
1180	ClCN	chlorocyanogen	¹Σ	C_∞v
1181	BrCN	Cyanogen bromide	¹Σ	C_∞v
1182	FBO	Boron monofluoride monoxide
1183	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1184	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1185	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1186	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1187	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1188	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1189	BeBr₂	Beryllium bromide
1190	CaBr₂	Calcium dibromide
1191	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1192	FCO	Carbonyl fluoride	²A^'	C_s
1193	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1194	ClCO	carbonyl monochloride	²A^'	C_s
1195	BF₂	Boron difluoride radical	²A₁	C_2v
1196	FNO	Nitrosyl fluoride	¹A^'	C_s
1197	ClNO	Nitrosyl chloride	¹A^'	C_s
1198	FNS	Thionitrosyl fluoride	¹A^'	C_s
1199	FSN	Thiazyl fluoride	¹A^'	C_s
1200	OPCl	Phosphorus oxychloride
1201	BrNO	Nitrosyl bromide	¹A^'	C_s
1202	CF₂	Difluoromethylene	¹A₁	D_∞h
1203	CF₂	Difluoromethylene	³B₁	C_2v
1204	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1205	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1206	CFCl	chlorofluoromethylene	¹A^'	C_s
1207	SiF₂	Silicon difluoride	¹A₁	C_2v
1208	SiF₂	Silicon difluoride	³B₁	C_2v
1209	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1210	CCl₂	dichloromethylene	¹A₁	C_2v
1211	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1212	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1213	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1214	GeF₂	Germanium difluoride	¹A₁	C_2v
1215	GeCl₂	Germanium dichloride	¹A₁	C_2v
1216	CBr₂	dibromomethylene	¹A₁	C_2v
1217	CBr₂	dibromomethylene	³B₁	C_2v
1218	FOO	Dioxygen monofluoride radical	²A^"	C_s
1219	FOO⁺	Fluorine dioxide cation
1220	ClOO	chloroperoxy radical	²A^"	C_s
1221	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1222	OClO	Chlorine dioxide	²B₁	D_∞h
1223	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1224	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1225	ClSO	Sulfur chloride oxide	²A^"	C_s
1226	ClS₂	Sulfur chloride	²A^"	C_s
1227	BrOO	Bromine dioxide
1228	OBrO	Bromine dioxide radical	²B₁	C_2v
1229	NF₂	Difluoroamino radical	²B₁	C_2v
1230	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1231	PF₂	Phosphorus difluoride
1232	PF₂⁺	Phosphorus difluoride cation
1233	FClO	chlorosyl fluoride	¹A^'	C_s
1234	F₂O	Difluorine monoxide	¹A₁	C_2v
1235	ClOF	Chlorine hypofluorite	¹A^'	C_s
1236	SF₂	sulfur difluoride	¹A₁	C_2v
1237	SF₂^-	sulfur difluoride anion	²A^'	C_s
1238	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1239	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1240	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1241	SCl₂	Sulfur dichloride	¹A₁	C_2v
1242	SeF₂	Selenium difluoride
1243	BrOCl	Bromine hypochlorite	¹A^'	C_s
1244	SeCl₂	Selenium Dichloride
1245	SBr₂	Sulfur dibromide
1246	SeBr₂	Selenium dibromide
1247	BrOBr	Bromine oxide	¹A₁	C_2v
1248	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1249	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1250	Br₃^-	tribromide anion
1251	SFCl	Sulfur chloride fluoride
1252	HCCF	Fluoroacetylene	¹Σ	C_∞v
1253	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1254	HCCCl	Chloroacetylene	¹Σ	C_∞v
1255	HCCBr	bromoacetylene	¹Σ	C_∞v
1256	HFCO	formyl fluoride	¹A^'	C_s
1257	HFCO⁺	formyl fluoride cation	²A^'	C_s
1258	COHCl	Formyl chloride	¹A^'	C_s
1259	COHBr	Formyl bromide	¹A^'	C_s
1260	BHF₂	Difluoroborane	¹A₁	C_2v
1261	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1262	CHCl₂	dichloromethyl radical	²B₁	C_2v
1263	CHCl₂	dichloromethyl radical	²A^'	C_s
1264	CHF₂	difluoromethyl radical	²A	C_s
1265	CHF₂⁺	difluoromethyl cation
1266	CHFCl	Chlorofluoromethyl radical
1267	CHFCl⁺	Chlorofluoromethyl cation
1268	CHCl₂⁺	dichloromethyl cation
1269	CHBr₂	dibromomethyl radical
1270	HOClO	Chlorous acid	¹A	C₁
1271	NHF₂	difluoramine
1272	NHCl₂	dichloroamine
1273	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1274	CH₂FCl	fluorochloromethane	¹A^'	C_s
1275	SiH₂F₂	difluorosilane
1276	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1277	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1278	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1279	CH₂Br₂	dibromomethane	¹A₁	C_2v
1280	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1281	CH₃MgBr	Methyl Magnesium Bromide
1282	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1283	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1284	C₂H₃Br	vinyl bromide	¹A^'	C_s
1285	CH₂FOH	fluoromethanol
1286	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1287	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1288	CHClCH₃	1-chloroethyl radical	²A	C₁
1289	C₂H₅F	fluoroethane	¹A^'	C_s
1290	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1291	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1292	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1293	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1294	C₄	Carbon tetramer	³Σ_g	D_∞h
1295	C₄	Carbon tetramer
1296	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1297	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1298	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1299	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1300	C₄H₄	cyclobutadiene	¹A_g	D_2h
1301	C₄H₄	Tetrahedrane
1302	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1303	C₄H₆	1-Methylcyclopropene	¹A	C₁
1304	C₄H₆	Cyclobutene	¹A₁	C_2v
1305	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1306	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1307	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1308	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1309	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1310	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1311	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1312	C₄H₈	methylcyclopropane	¹A^'	C_s
1313	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1314	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1315	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1316	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1317	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1318	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1319	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1320	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1321	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1322	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1323	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1324	Li₃N	trilithium nitride	¹A^'	D_3h
1325	Li₃N	trilithium nitride	¹A₁	C_3v
1326	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1327	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1328	P₄	Phosphorus tetramer	¹A₁	T_d
1329	As₄	Arsenic tetramer	¹A₁	T_d
1330	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1331	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1332	H₂CNCN	cyanamide, methylene
1333	HNCCNH	Ethenediimine
1334	C₃H₃N	acrylonitrile	¹A^'	C_s
1335	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1336	CH₃N₃	methyl azide	¹A^'	C_s
1337	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1338	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1339	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1340	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1341	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1342	CH₅N₃	Guanidine	¹A	C₁
1343	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1344	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1345	H₂NCHCHNH₂	diaminoethylene
1346	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1347	CH₆N₃⁺	guanidinium	¹A₁	D₃
1348	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1349	CH₇N₃	triaminomethane
1350	C₄H₈	cyclobutane	¹A₁	D_2d
1351	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1352	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1353	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1354	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1355	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1356	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1357	N(SiH₃)₃	trisilylamine
1358	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1359	(CH₃)₃NH⁺	protonated trimethyl amine
1360	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1361	K₂O₂	dipotassium dioxide
1362	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1363	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1364	ONNO	NO dimer	¹A_g	trans C2H
1365	ONNO	NO dimer	¹A₁	cis C2V
1366	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1367	CO₃	Carbon trioxide	¹A₁	C_2v
1368	CO₃^--	carbonate	¹A₁^'	D_3h
1369	CS₃^--	Carbonotrithioate
1370	NO₃	Nitrogen trioxide	²B₂	one short, two long
1371	NO₃^-	nitrate anion	¹A₁^'	D_3h
1372	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1373	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1374	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1375	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1376	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1377	SO₃^--	Sulfate dianion
1378	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1379	SeO₃	selenium trioxide	¹A₁^'	D_3h
1380	S₄	Sulfur tetramer
1381	S₄	Sulfur tetramer
1382	S₄	Sulfur tetramer
1383	HCO₃^-	bicarbonate anion
1384	HNO₃	Nitric acid	¹A^'	C_s
1385	HSO₃	Hydroxysulfonyl radical	²A	C₁
1386	NH₂NO₂	nitramide	¹A^'	C_s
1387	C₃H₂O	Propadienal
1388	C₃H₂O	Propadienal
1389	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1390	H₂CO₃	Carbonic acid	¹A₁	C_2v
1391	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1392	H₂SO₃	Sulfurous acid	¹A^'	C_s
1393	C₂H₃NO	Nitrosoethylene
1394	CH₃NCO	methylisocyante
1395	HOCH₂CN	cyanomethanol
1396	CH₃COO^-	acetate anion	¹A^'	eclipsed
1397	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1398	CH₃ONO	Methyl nitrite	¹A^'	C₁
1399	NH₂COOH	Carbamic acid	¹A^'	C_s
1400	NH₂COOH	Carbamic acid	¹A	C₁
1401	H₃BO₃	Boric acid	¹A^'	C_3h
1402	H₃AlO₃	Aluminum hydroxide
1403	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1404	C₃H₄O	allenol	¹A^'	C_s
1405	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1406	CH₂CHCHO	Acrolein	¹A^'	C_s
1407	CH₂CHCHO	Acrolein
1408	NH₂CONH₂	Urea	¹A	C₂
1409	NH₂CONH₂	Urea	¹A^'	C_s
1410	NH₂CONH₂	Urea	¹A₁	C_2v
1411	NH₂CSNH₂	Thiourea	¹A	C₂
1412	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1413	CH₃COOH	Acetic acid	¹A^'	C_s
1414	CH₃OCHO	methyl formate	¹A^'	C_s
1415	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1416	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1417	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1418	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1419	CH₂C(OH)NH₂	1-amino vinyl alchohol
1420	CH₃C(OH)=NH	Ethaninidic acid
1421	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1422	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1423	CH₃CONH₂	Acetamide	¹A^'	C₁
1424	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1425	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1426	CH₃CSNH₂	Ethanethioamide
1427	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1428	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1429	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1430	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1431	C₃H₅OH	Cyclopropanol	¹A	C₁
1432	C₃H₆O	2-Propen-1-ol	¹A	C₁
1433	C₃H₆O	Acetone enol	¹A^'	C_s
1434	C₃H₆O	Oxetane	¹A₁	C_2v
1435	C₃H₆O	Oxetane	¹A^'	C_s
1436	C₃H₆O	Propylene oxide	¹A	C₁
1437	CH₃CH₂CHO	Propanal	¹A^'	C_s
1438	CH₃COCH₃	Acetone	¹A₁	C_2v
1439	CH₃COCH₃^-	acetone anion	²A^'	C_s
1440	C₃H₆S	Thietane	¹A^'	C_s
1441	C₃H₆S	Thiirane, methyl-	¹A	C₁
1442	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1443	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1444	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1445	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1446	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1447	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1448	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1449	C₃H₇OH	1-Propanol	¹A^'	C_s
1450	C₃H₇OH	1-Propanol
1451	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1452	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1453	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1454	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1455	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1456	Li₂F₂	Lithium fluoride dimer
1457	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1458	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1459	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1460	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1461	FNO₂	Nitryl fluoride	¹A₁	C_2v
1462	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1463	ClNO₂	Nitryl chloride	¹A₁	C_2v
1464	ClONO	chlorine nitrite	¹A^'	CS cis
1465	BrONO	Bromine nitrite	¹A^'	CS trans
1466	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1467	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1468	CF₂O	Carbonic difluoride	¹A₁	C_2v
1469	CF₂O⁺	Carbonic difluoride cation
1470	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1471	CCl₂O	Phosgene	¹A₁	C_2v
1472	Cl₂CS	Thiophosgene	¹A₁	C_2v
1473	COBr₂	Carbonic dibromide	¹A₁	C_2v
1474	BF₃	Borane, trifluoro-	¹A^'	D_3h
1475	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1476	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1477	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1478	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1479	BF₃⁺	boron trifluoride cation
1480	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1481	BClF₂	Chlorodifluoroborane
1482	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1483	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1484	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1485	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1486	BCl₃⁺	Boron Trichloride cation
1487	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1488	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1489	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1490	BBr₃	Boron tribromide	¹A₁^'	D_3h
1491	ClO₃^-	chlorate anion	¹A₁	C_3v
1492	CF₃	Trifluoromethyl radical	²A₁	C_3v
1493	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1494	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1495	CF₂Cl	difluorochloromethyl radical
1496	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1497	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1498	CFCl₂	dichlorofluoromethyl radical
1499	CCl₃	Trichloromethyl radical	²A₁	C₃
1500	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1501	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1502	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1503	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1504	CBr₃	tribromomethyl radical
1505	FOOF	Perfluoroperoxide	¹A	C₂
1506	ClO₂F	Chloryl fluoride	¹A^'	C_s
1507	F₂SO	Thionyl Fluoride	¹A^'	C_s
1508	ClOOCl	Dichlorine dioxide	¹A	C₂
1509	FSSF	Difluorodisulfane	¹A	C₂
1510	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1511	SOCl₂	thionyl chloride	¹A^'	C_s
1512	SSCl₂	Thiothionyl chloride
1513	SeOCl₂	selenium oxychloride	¹A^'	C_s
1514	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1515	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1516	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1517	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1518	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1519	NCl₃	nitrogen trichloride	¹A₁	C_3v
1520	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1521	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1522	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1523	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1524	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1525	ClSSCl	Disulfur dichloride	¹A	C₂
1526	SF₃	Sulfur trifluoride	²A^'	C_s
1527	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1528	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1529	BrF₃	Bromine trifluoride	¹A₁	C_2v
1530	HClO₃	Chloric Acid	¹A^'	C_s
1531	HClO₃	Chloric Acid	¹A	C₁
1532	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1533	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1534	SiHF₃	trifluorosilane
1535	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1536	CDCl₃	trichloromethane-d	¹A₁	C_3v
1537	CHCl₃	Chloroform	¹A₁	C_3v
1538	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1539	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1540	CHFClBr	fluorochlorobromomethane	¹A	C₁
1541	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1542	CHBr₂F	dibromofluoromethane
1543	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1544	CHBr₃	bromoform	¹A₁	C_3v
1545	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1546	AsF₃H⁺	Arsenic trifluoride, protonated
1547	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1548	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1549	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1550	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1551	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1552	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1553	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1554	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1555	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1556	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1557	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1558	CH₃COF	Acetyl fluoride	¹A^'	NULL
1559	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1560	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1561	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1562	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1563	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1564	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1565	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1566	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1567	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1568	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1569	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1570	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1571	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1572	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1573	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1574	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1575	CH₂CHCH₂F	Allyl Fluoride
1576	CH₂CHCH₂F	Allyl Fluoride
1577	CH₃CHCHF	trans-1-Fluoro-1-propene
1578	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1579	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1580	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1581	CH₂FCH₂OH	2-fluoroethanol
1582	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1583	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1584	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1585	CH₂FCH₂CH₃	1-Fluoropropane
1586	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1587	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1588	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1589	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1590	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1591	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1592	B₅H₉	pentaborane9
1593	C₅H₄	pentatetraene
1594	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1595	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1596	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1597	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1598	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1599	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1600	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1601	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1602	C₅H₆	Propellane	¹A₁	D_3h
1603	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1604	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1605	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1606	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1607	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1608	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1609	C₅H₈	1,4-Pentadiene	¹A	C₂
1610	C₅H₈	1-pentyne	¹A^'	C_s
1611	C₅H₈	2,3-Pentadiene	¹A	C₁
1612	C₅H₈	Bicyclo[1.1.1]pentane
1613	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1614	C₅H₈	Cyclopentene	¹A^'	C_s
1615	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1616	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1617	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1618	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1619	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1620	C₅H₁₀	Cyclopentane	¹A	C₁
1621	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1622	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1623	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1624	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1625	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1626	C₅H₁₂	Pentane	¹A₁	C_2v
1627	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1628	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1629	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1630	C₃H₂N₂	Malononitrile	¹A₁	C_s
1631	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1632	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1633	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1634	C₄H₄N	pyrrolide radical	²A₂	C_2v
1635	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1636	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1637	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1638	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1639	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1640	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1641	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1642	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1643	C₄H₅N	Pyrrole	¹A₁	C_2v
1644	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1645	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1646	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1647	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1648	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1649	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1650	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1651	C₅H₈	Spiropentane	¹A₁	D_2d
1652	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1653	C₄H₉N	Pyrrolidine	¹A^'	C_s
1654	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1655	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1656	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1657	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1658	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1659	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1660	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1661	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1662	B₂O₃	diboron trioxide
1663	B₂O₃	diboron trioxide
1664	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1665	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1666	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1667	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1668	PO₄^---	phosphate	¹A₁	T_d
1669	SO₄^--	sulfate	¹A₁	T_d
1670	HOONO₂	peroxy nitric acid	¹A	C₁
1671	HSO₄^-	bisulfate anion	¹A^'	C_s
1672	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1673	CHOCOOH	oxo acetic acid	¹A^'	C_s
1674	CHOOCHO	diformyl ether
1675	H₂SO₄	Sulfuric acid	¹A	C₁
1676	H₂SeO₄	Selenic acid	¹A	C₂
1677	C₃H₃NO	Isoxazole	¹A^'	C_s
1678	C₃H₃NO	Oxazole	¹A^'	C_s
1679	C₃H₃NS	Thiazole
1680	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1681	H₃PO₄	Phosphoric Acid	¹A	C₃
1682	C₄H₄O	Furan	¹A₁	C₂
1683	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1684	C₄H₄S	Thiophene	¹A₁	C_2v
1685	C₄H₄Se	selenophene
1686	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1687	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1688	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1689	C₃H₄O₂	propanedial	¹A	C₁
1690	C₃H₄O₂	propenalol	¹A^'	C_s
1691	HOCHCCHOH	allenediol	¹A	C₂
1692	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1693	C₂H₄O₃	trioxolane124	¹A	C₂
1694	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1695	CH₂CHCONH₂	Acrylamide	¹A	C_s
1696	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1697	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1698	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1699	H₂NCH₂COOH	Glycine	¹A^'	C_s
1700	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1701	C₄H₆O	cis-2-butenal	¹A	C_s
1702	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1703	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1704	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1705	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1706	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1707	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1708	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1709	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1710	CH₂CHSCHCH₂	Divinyl sulfide
1711	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1712	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1713	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1714	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1715	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1716	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1717	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1718	C₃H₇NO	dimethylformamide	¹A^'	C_s
1719	C₃H₇NO	Propanamide	¹A^'	C₁
1720	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1721	C₄H₈O	Cyclobutanol	¹A^'	C₁
1722	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1723	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1724	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1725	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1726	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1727	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1728	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1729	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1730	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1731	C₃H₈O₂	Propylene glycol	¹A	C₁
1732	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1733	C₄H₁₀O	1-Butanol	¹A^'	C_s
1734	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1735	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1736	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1737	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1738	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1739	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1740	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1741	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1742	C₄H₉SH	1-Butanethiol
1743	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1744	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1745	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1746	FNO₃	Fluorine nitrate	¹A^'	C_s
1747	ClONO₂	Chlorine nitrate	¹A^'	C_s
1748	BrONO₂	Bromine nitrate	¹A^'	C_s
1749	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1750	ClO₄^-	perchlorate anion	¹A₁	T_d
1751	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1752	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1753	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1754	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1755	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1756	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1757	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1758	CF₄	Carbon tetrafluoride	¹A₁	T_d
1759	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1760	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1761	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1762	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1763	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1764	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1765	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1766	CCl₄	Carbon tetrachloride	¹A₁	T_d
1767	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1768	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1769	CBrCl₂F	bromodichlorofluoromethane
1770	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1771	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1772	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1773	CBr₂ClF	dibromochlorofluoromethane
1774	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1775	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1776	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1777	CBr₄	Carbon tetrabromide	¹A₁	T_d
1778	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1779	GeBr₄	Germanium tetrabromide
1780	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1781	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1782	SeF₄	Selenium tetrafluoride
1783	SCl₄	Sulfur tetrachloride
1784	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1785	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1786	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1787	HClO₄	perchloric acid	¹A	C_s
1788	HSO₃F	Fluorosulfonic acid	¹A	C₁
1789	CF₃OH	trifluoromethanol	¹A^'	C_s
1790	CH₂ClCCCl	1,3-dichloropropyne
1791	CHCl₂CCH	3,3-dichloropropyne
1792	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1793	CHCl₂CHO	dichloroacetaldehyde
1794	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1795	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1796	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1797	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1798	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1799	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1800	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1801	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1802	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1803	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1804	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1805	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1806	CH₂FCH₂CH₂F	1,3-difluoropropane
1807	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1808	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1809	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1810	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1811	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1812	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1813	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1814	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1815	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1816	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1817	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1818	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1819	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1820	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1821	C₂H₂N₂O	Furazan
1822	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1823	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1824	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1825	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1826	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1827	C₆H₄	Benzyne	¹A₁	C_2v
1828	C₆H₅	phenyl	²A₁	C_2v
1829	C₆H₅^-	phenyl anion	¹A₁	C_2v
1830	C₆H₆	Prismane
1831	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1832	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1833	C₆H₆	Benzene	¹A_1g	D_6h
1834	C₆H₆	Benzvalene	¹A₁	C_2v
1835	C₆H₆	Dewar Benzene
1836	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1837	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1838	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1839	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1840	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1841	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1842	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1843	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1844	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1845	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1846	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1847	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1848	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1849	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1850	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1851	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1852	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1853	C₆H₁₀	1-Hexyne	¹A^'	C_s
1854	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1855	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1856	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1857	C₆H₁₀	2-Hexyne	¹A^'	C₁
1858	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1859	C₆H₁₀	cyclohexene	¹A	C₂
1860	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1861	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1862	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1863	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1864	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1865	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1866	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1867	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1868	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1869	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1870	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1871	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1872	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1873	C₆H₁₂	Cyclohexane	¹A	twist boat
1874	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1875	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1876	C₆H₁₂	hex-1-ene	¹A^'	C_s
1877	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1878	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1879	C₆H₁₄	Hexane	¹A_g	C_2h
1880	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1881	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1882	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1883	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1884	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1885	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1886	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1887	CH₃N₅	5-Aminotetrazole	¹A	C₁
1888	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1889	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1890	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1891	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1892	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1893	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1894	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1895	C₅H₅N	Pyridine	¹A₁	C_2v
1896	B₃N₃H₆	borazine	¹A₁^'	D_3h
1897	C₆H₆	Fulvene	¹A₁	C_2v
1898	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1899	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1900	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1901	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1902	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1903	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1904	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1905	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1906	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1907	C₅H₉N	Pentanenitrile	¹A^'	C_s
1908	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1909	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1910	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1911	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1912	C₅H₁₁N	Piperidine	¹A^'	NH axial
1913	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1914	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1915	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1916	C₂O₄^--	oxalate anion	¹A₁	D_2d
1917	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1918	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1919	C₃H₂O₃	vinylene carbonate
1920	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1921	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1922	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1923	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1924	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1925	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1926	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1927	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1928	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1929	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1930	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1931	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1932	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1933	C₄H₅NS	4-Methylthiazole	¹A	C₁
1934	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1935	C₅H₆O	2H-Pyran
1936	C₅H₆O	2-methylfuran	¹A^'	C_s
1937	C₅H₆O	3-Methylfuran	¹A^'	C_s
1938	C₅H₆O	Pentadienal
1939	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1940	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1941	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1942	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1943	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1944	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1945	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1946	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1947	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1948	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1949	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1950	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1951	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1952	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1953	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1954	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1955	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1956	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1957	C₄H₇NO	Methacrylamide	¹A	C₁
1958	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1959	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1960	C₃H₇ONO	Propyl nitrite	¹A	C₁
1961	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1962	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1963	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1964	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1965	NH₂COOC₂H₅	Urethane	¹A	C₁
1966	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1967	C₅H₈O	Cyclopentanone	¹A	C₂
1968	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1969	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1970	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1971	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1972	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1973	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1974	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1975	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1976	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1977	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1978	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1979	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1980	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1981	C₄H₉NO	Butanamide	¹A	C₁
1982	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1983	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1984	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1985	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1986	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1987	C₅H₁₀O	Cyclopentanol	¹A	C₁
1988	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1989	C₅H₁₀O	Pentanal	¹A^'	C₁
1990	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1991	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1992	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1993	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1994	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1995	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1996	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1997	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1998	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1999	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2000	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2001	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2002	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2003	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2004	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2005	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2006	C₅H₁₂O	2-Pentanol	¹A	C₁
2007	C₅H₁₂O	3-Pentanol	¹A	C₁
2008	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2009	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2010	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2011	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2012	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2013	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2014	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2015	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2016	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2017	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2018	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2019	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2020	C₄F₂	difluorobutadiyne
2021	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2022	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2023	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2024	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2025	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2026	C₂ClF₃	Ethene, chlorotrifluoro-
2027	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2028	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2029	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2030	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2031	C₂Br₄	tetrabromoethene
2032	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2033	SiF₅^-	silicon pentafluoride anion
2034	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2035	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2036	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2037	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2038	SF₅	Sulfur pentafluoride	²A₁	C_4v
2039	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2040	BrF₅	bromine pentafluoride	¹A₁	C_4v
2041	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2042	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2043	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2044	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2045	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2046	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2047	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2048	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2049	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2050	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2051	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2052	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2053	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2054	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2055	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2056	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2057	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2058	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2059	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2060	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2061	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2062	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2063	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2064	C₄H₈O₂	Butanoic acid	¹A	C₁
2065	C₆H₅CH₂	benzyl radical	²B₁	C_s
2066	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2067	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2068	C₆H₅CH₃	toluene	¹A^'	C_s
2069	C₇H₈	Norbornadiene	¹A₁	C_2v
2070	C₇H₁₂	Norbornane	¹A₁	C_2v
2071	C₇H₁₄	cycloheptane	¹A	C₂
2072	C₇H₁₆	2-methylhexane	¹A	C₁
2073	C₇H₁₆	3-methylhexane	¹A	C₁
2074	C₇H₁₆	heptane	¹A₁	C_2v
2075	CH(CN)₃	tricyanomethane
2076	HN=C=C(CN)₂	Dicyanoketenimine
2077	C₆H₅NH₂	aniline	¹A^'	C_s
2078	C₆H₁₃N	cyclohexanamine	¹A	C₁
2079	C₆H₁₅N	triethylamine	¹A	C₃
2080	N₂O₅	Dinitrogen pentoxide		C₂
2081	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2082	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2083	C₅H₄O₂	furfural	¹A^'	OCCO cis
2084	C₅H₄O₂	furfural	¹A^'	OCCO trans
2085	C₆H₅O	phenoxy radical	²B₁	C_2v
2086	C₆H₅OH	phenol	¹A^'	C_s
2087	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2088	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2089	C₅H₈O₂	Acetylacetone	¹A	C₂
2090	C₇H₁₀	Norbornene
2091	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2092	C₆H₁₂O	Oxepane
2093	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2094	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2095	F₂CCCF₂	tetrafluoroallene
2096	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2097	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2098	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2099	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2100	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2101	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2102	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2103	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2104	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2105	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2106	C₆H₅Br	bromobenzene	¹A₁	C_2v
2107	C₈H₆	Calicene	¹A₁	C_2v
2108	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2109	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2110	C₈H₆	Pentalene	¹A_g	C_2h
2111	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2112	C₈H₈	cubane	¹A_1G	O_h
2113	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2114	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2115	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2116	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2117	C₈H₁₆	cyclooctane	¹A₁	D_4d
2118	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2119	C₈H₁₈	Octane	¹A_G	C_2h
2120	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2121	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2122	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2123	S₄N₄	Tetrasulfur tetranitride
2124	S₈	Octasulfur	¹A₁	D_4d
2125	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2126	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2127	C₆H₅OCH₃	Anisole	¹A^'	C_s
2128	C₅H₉NO₂	Proline	¹A	C₁
2129	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2130	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2131	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2132	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2133	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2134	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2135	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2136	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2137	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2138	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2139	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2140	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2141	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2142	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2143	C₆H₄Cl₂	1,4-dichlorobenzene
2144	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2145	C₉H₈	Indene	¹A^'	C_s
2146	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2147	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2148	C₉H₂₀	Nonane	¹A₁	C_2v
2149	C(CN)₄	tetracyanomethane	¹A₁	T_d
2150	C₅H₄N₄	purine	¹A	C_s
2151	C₈H₇N	Indole	¹A^'	C_s
2152	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2153	C₆H₅COOH	benzoic acid	¹A^'	C_s
2154	CH₃COC₆H₅	acetophenone	¹A	C₁
2155	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2156	C₃F₆	hexafluoropropene
2157	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2158	C₈H₁₈O	1-Octanol
2159	C₁₀H₈	Azulene	¹A₁	C_2v
2160	C₁₀H₈	naphthalene	¹A_g	D_2h
2161	C₁₀H₁₀	bullvalene
2162	C₁₀H₁₆	adamantane	¹A₁	T_d
2163	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2164	C₁₀H₂₂	Decane	¹A_G	C_2h
2165	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2166	C₄F₆	perfluorobutadiene	¹A	C₂
2167	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2168	C₃F₈	perfluoropropane	¹A₁	C_2v
2169	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2170	C₁₂H₈	biphenylene	¹A_g	D_2h
2171	C₁₂H₁₀	biphenyl	¹A	D₂
2172	C₁₂H₁₀	Heptalene	¹A	C₂
2173	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2174	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2175	S₂F₁₀	disulphur decafluoride
2176	C₁₃H₁₀	Fluorene
2177	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2178	C₁₄H₁₄	Bibenzyl	¹A	C₂
2179	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2180	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2181	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2182	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2183	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2184	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SiH₄⁺	Silane cation	sih4+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I	Iodine atom	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI	Hydrogen iodide	hi
25	HI⁺	Hydrogen iodide cation	hi+
26	H₂I⁺	Iodonium	h2i+
27	Fe	Iron atom	fe
28	Xe	Xenon atom	xe
29	XeH⁺	Xenon, protonated	xeh+
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	TiN	Titanium mononitride	tin
33	SbN	Antimony nitride	sbn
34	TeO	Tellurium monoxide	teo
35	Te₂	Tellurium diatomic	te2
36	H₂ONH₃	Water Ammonia Dimer	h2onh3
37	LiI	Lithium Iodide	lii
38	NaI	Sodium Iodide	nai
39	KI	Potassium Iodide	ki
40	ZnF^-	Zinc monofluoride anion	znf-
41	ZnF⁺	Zinc monofluoride cation	znf+
42	AlI	Aluminum monoiodide	ali
43	SbF	Antimony monofluoride	sbf
44	SbCl	Antimony monochloride	sbcl
45	IO	Iodine monoxide	io
46	IF	Iodine monofluoride	if
47	ICl	Iodine monochloride	icl
48	IBr	Iodine monobromide	ibr
49	I₂	Iodine diatomic	i2
50	I₂⁺	Iodine diatomic cation	i2+
51	HOI	Hypoiodous acid	hoi
52	FHF	Hydrogen difluoride	fhf
53	CH₃I	methyl iodide	ch3i
54	SiH₃I	Silyl Iodide	sih3i
55	CuCN	Copper cyanide	cucn
56	HCNN	diazomethyl radical	hcnn
57	NH₂BHNH₂	diaminoborane	nh2bhnh2
58	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
59	SCTe	Carbon sulfide Telluride	scte
60	TeO₂	Tellurium Dioxide	teo2
61	CS₂H⁺	Carbon disulfide, protonated	cs2h+
62	HNNO	nitrosoazane	hnno
63	CH₃CO^-	Acetyl anion	ch3co-
64	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
65	H₂OH₂CO	water formaldehyde dimer	h2oh2co
66	CH₃OHH₂O	methanol water dimer	ch3ohh2o
67	H₂OCH₃OH	water methanol dimer	h2och3oh
68	ICN	Cyanogen iodide	icn
69	INO	Nitrosyl iodide	ino
70	I₃^-	triiodide	i3-
71	CH₂FI	fluoroiodomethane	ch2fi
72	CH₂ClI	chloroiodomethane	ch2cli
73	CH₂BrI	bromoiodomethane	ch2bri
74	CH₂I₂	Diiodomethane	ch2i2
75	CH₂CHF⁺	fluoroethene cation	ch2chf+
76	C₂H₃I	Vinyl iodide	c2h3i
77	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
78	C₂H₅I	Ethyl iodide	c2h5i
79	XeF₂	Xenon difluoride	xef2
80	B(CH₃)₃	trimethylborane	bme3
81	SiH(CH₃)₃	trimethylsilane	trimsi
82	C₃H₇N	Azetidine	azet
83	Li₂O₂	dilithium dioxide	li2o2
84	Na₂O₂	disodium dioxide	na2o2
85	TeO₃	Tellurium trioxide	teo3
86	C₂H₂CO	cyclopropenone	c2h2co
87	HCCCHO	2-propynal	hcccho
88	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
89	H₂CS₃	thiocarbonic acid	h2cs3
90	C₃H₄O	2-Propyn-1-ol	c107197
91	C₃H₄O	Methylketene	c6004440
92	NH₂CONH₂⁺	Urea cation	urea+
93	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
94	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
95	HCOOHH₂O	Formic acid water dimer	hcoohh2o
96	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
97	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
98	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
99	Na₂F₂	Sodium Fluoride Dimer	na2f2
100	AlBr₃	Aluminum Bromide	albr3
101	ClO₃	Chlorine trioxide	clo3
102	BrO₃^-	Bromate anion	bro3-
103	SbF₃	Antimony Trifluoride	sbf3
104	SbCl₃	Antimony Trichloride	sbcl3
105	AsBr₃	Arsenic tribromide	asbr3
106	NI₃	Nitrogen triiodide	ni3
107	PI₃	Phosphorus triiodide	pi3
108	IF₃	iodone trifluoride	if3
109	CHF₂I	difluoroiodomethane	chf2i
110	CHFClI	fluorochloroiodomethane	chfcli
111	CHCl₂I	dichloroiodomethane	chcl2i
112	CHI₃	Iodoform	chi3
113	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
114	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
115	CH₂CFCH₃	2-fluoropropene	2fpro
116	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
117	C₅H₇	1,3-pentadienyl radical	pdyl
118	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
119	C₂H₃N₃	1H-1,2,4-Triazole	c288880
120	C₄H₅N	2H-pyrrole	pyrrole2
121	C₄H₅N	3H-pyrrole	pyrrole3
122	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
123	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
124	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
125	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
126	C₄H₄O⁺	Furan cation	furan+
127	C₄H₈O	Furan, tetrahydro-	thf
128	C₄H₁₀O⁺	1-Butanol cation	butanol1+
129	CCl₄⁺	Carbon tetrachloride cation	ccl4+
130	CF₃I	trifluoroiodomethane	cf3i
131	CCl₃I	trichloroiodomethane	ccl3i
132	CFClBrI	fluorochlorobromoiodomethane	cfclbri
133	CF₂I₂	difluorodiiodomethane	cf2i2
134	CCl₂I₂	dichlorodiiodomethane	ccl2i2
135	CBr₃I	tribromoiododmethane	cbr3i
136	CI₄	tetraiodomethane	ci4
137	SiI₄	silicon tetraiodide	sii4
138	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
139	CHClCCHCl	1,3-dichloroallene	chclcchcl
140	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
141	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
142	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
143	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
144	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
145	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
146	C₄H₉F	1-fluorobutane	butaf1
147	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
148	XeF₄	Xenon tetrafluoride	xef4
149	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
150	C₆H₆⁺	Benzene cation	c6h6+
151	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
152	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
153	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
154	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
155	C₆H₁₂	3-methylenepentane	c760214
156	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
157	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
158	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
159	C₅H₅N	E-2,4-pentadienenitrile	bdcn
160	Li₂CO₃	Lithium Carbonate	li2co3
161	C₄H₄O₂	2(5H)-Furanone	furanone
162	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
163	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
164	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
165	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
166	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
167	C₅H₁₀O	2-Pentanone	mpk
168	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
169	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
170	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
171	C₂FCl₃	fluorotrichloroethene	c2fcl3
172	SbCl₅	Antimony pentachloride	sbcl5
173	IF₅	pentafluoroiodine	if5
174	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
175	C₇H₈	cycloheptatriene	cht
176	C₇H₈	Quadricyclane	qucy
177	C₆H₇N	2-Methylpyridine	mp
178	C₆H₁₃N	2-Methylpiperidine	pip2m
179	C₅H₅NO	2(1H)-Pyridinone	c72762006
180	C₅H₅NO	2(3H)-Pyridinone	c9000048
181	C₅H₅NO	2(5H)-Pyridinone	c9000037
182	C₅H₅NO	2-Pyridinol	c109104
183	C₅H₅NO	3(2H)-Pyridinone	c9000004
184	C₅H₅NO	3(4H)-Pyridinone	c9000026
185	C₅H₅NO	3(6H)-Pyridinone	c9000015
186	C₅H₅NO	3-Pyridinol	c109002
187	C₅H₅NO	4(1H)-Pryidinone	c9000060
188	C₅H₅NO	4(3H)-Pryidinone	c9000059
189	C₅H₅NO	4-Pyridinol	c626642
190	C₆H₆O	2,4-Cyclohexadienone	c24599573
191	C₆H₅SH	Benzenethiol	phsh
192	C₄H₈O₂S	Sulfolane	sulfolane
193	CH(C₂H₃)₃	trivinyl methane	tvm
194	C₆H₁₂O	hexanal	c6h12o
195	CF₃COCl	trifluoroacetyl chloride	cf3cocl
196	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
197	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
198	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
199	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
200	CH₃C₆H₄CH₃	meta-xylene	mxylene
201	CH₃C₆H₄CH₃	paraxylene	pxylene
202	C₄O₄^--	squarate dianion	c4o4--
203	C₄H₄N₂O₂	Uracil	uracil
204	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
205	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
206	IF₇	Iodine heptafluoride	if7
207	C₆H₄F₂	metadifluorobenzene	mdfb
208	C₆H₅NO₂	Nitrobenzene	c6h5no2
209	C₆N₄^-	tetracyanoethylene anion	tcne-
210	Fe(CO)₅	Iron pentacarbonyl	ipc
211	Fe(C₅H₅)₂	ferrocene	fecp2
212	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
213	C₁₂H₈	Acenaphthylene	acenaph
214	C₁₄H₁₀	Phenanthrene	phenanthrene
215	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