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

List of which calculations are completed at B3PW91 /6-311G*

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	CaH₂	Calcium Hydride	¹A₁	C_2v
66	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
67	B	Boron atom	²P	K_h
68	B	Boron atom	⁴P	K_h
69	B^-	Boron atom anion	³P	K_h
70	B⁺	Boron atom cation	¹S	K_h
71	Al	Aluminum atom	²P	K_h
72	Al^-	Aluminum atom anion	³P	K_h
73	Al⁺	Aluminum atom cation	¹S	K_h
74	Sc	Scandium atom	²D	K_h
75	Sc⁺	Scandium cation	³D	K_h
76	Ga	Gallium atom	²P
77	Ga^-	Gallium atom anion	³P	O_h
78	Ga⁺	Gallium atom cation	¹S
79	BH	Boron monohydride	¹Σ	C_∞v
80	BH	Boron monohydride	³Π	C_∞v
81	BH^-	boron monohydride anion	²Π	C_∞v
82	BH^-	boron monohydride anion	⁴Σ	C_∞v
83	BH⁺	boron monohydride cation	²Σ	C_∞v
84	AlH	aluminum monohydride	¹Σ	C_∞v
85	AlH^-	aluminum monohydride anion	²Π	C_∞v
86	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
87	ScH	Scandium monohydride	¹Σ	C_∞v
88	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
89	GaH	Gallium monohydride	¹Σ	C_∞v
90	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
91	BH₂	boron dihydride	²A₁	C_2v
92	BH₂^-	boron dihydride anion	³B₁	C_2v
93	BH₂^-	boron dihydride anion	¹A₁	C_2v
94	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
95	AlH₂	aluminum dihydride	²A₁	C_2v
96	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
97	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
98	BH₃	boron trihydride	¹A₁^'	D_3h
99	BH₃^-	boron trihydride anion	²A₂^"	D_3h
100	BH₃⁺	boron trihydride cation	²E^'	D_3h
101	BH₃⁺	boron trihydride cation	²B₂	C_2v
102	BH₃⁺	boron trihydride cation		C_2v
103	AlH₃	aluminum trihydride	¹A₁^'	D_3h
104	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
105	AlH₃^-	aluminum trihydride anion		C_3v
106	AlH₃⁺	aluminum trihydride cation	²E	D_3h
107	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
108	ScH₃	Scandium trihydride	¹A₁^'	D_3h
109	ScH₃	Scandium trihydride	¹A₁	C_3v
110	GaH₃	Gallium trihydride	¹A₁^'	D_3h
111	BH₄	borohydride	²B₂	C_2v
112	BH₄^-	borohydride anion	¹A₁	T_d
113	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
114	C	Carbon atom	³P₀	K_h
115	C	Carbon atom	³P₁	K_h
116	C^-	Carbon atom anion	⁴S	K_h
117	C^-	Carbon atom anion	²D	K_h
118	C⁺	Carbon atom cation	²P	K_h
119	Si	Silicon atom	³P	K_h
120	Si	Silicon atom	¹S	K_h
121	Si^-	Silicon atom anion	⁴S	K_h
122	Si⁺	Silicon atom cation	²P	K_h
123	Ti	Titanium atom	³F	K_h
124	Ge	Germanium atom	³P	K_h
125	Ge^-	Germanium anion	⁴S	K_h
126	Ge⁺	Germanium cation	²P	K_h
127	CH	Methylidyne	²Π_1/2	C_∞v
128	CH	Methylidyne	⁴Σ^-	C_∞v
129	CH^-	methylidyne anion	³Σ	C_∞v
130	CH⁺	Methylidyne cation	¹Σ	C_∞v
131	SiH	Silylidyne	²Π	C_∞v
132	SiH^-	silicon monohydride anion	³Σ	C_∞v
133	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
134	GeH	germylidene	²Π	C_∞v
135	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
136	CH₂	Methylene	³B₁	C_2v
137	CH₂	Methylene	³Σ_G	D_∞h
138	CH₂	Methylene	¹A₁	C_2v
139	CH₂^-	methylene anion	²B₁	C_2v
140	CH₂⁺	methylene cation	²A₁	C_2v
141	CH₂⁺	methylene cation	²Π	D_∞h
142	SiH₂	silicon dihydride	¹A₁	C_2v
143	SiH₂	silicon dihydride	³B₁	C_2v
144	SiH₂^-	silicon dihydride anion	²B₁	C_2v
145	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
146	GeH₂	germylene	¹A₁	C_2v
147	GeH₂^-	germylene anion	²B₁	C_2v
148	CH₃	Methyl radical	²A₁	D_3h
149	CH₃^-	methyl anion	¹A₁	C_3v
150	CH₃⁺	methyl cation	¹A₁^'	D_3h
151	SiH₃	Silyl radical	²A₁	C_3v
152	SiH₃^-	Silyl anion	¹A₁	C_3v
153	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
154	GeH₃	Germyl radical	²A₁	C_3v
155	GeH₃⁺	germyl cation	¹A₁^'	D_3h
156	CD₄	methane-d4	¹A₁	T_d
157	CH₂D₂	methane-d2	¹A₁	C_2v
158	CH₃D	methane-d	¹A₁	C_3v
159	CH₄	Methane	¹A₁	T_d
160	CH₄^-	Methane anion	²A₁	T_d
161	CH₄^-	Methane anion	²A₁	C_3v
162	CH₄⁺	Methane cation	²B₁	C_2v
163	CH₄⁺	Methane cation	²T₂	T_d
164	CH₄⁺	Methane cation	²B₂	D_2d
165	CHD₃	methane-d3	¹A₁	C_3v
166	SiH₂D₂	silane-d2
167	SiH₄	Silane	¹A₁	T_d
168	GeH₄	Germane	¹A₁	T_d
169	SiH₅⁺	Silane, protonated
170	N	Nitrogen atom	⁴S	K_h
171	N^-	Nitrogen atom anion	³S	K_h
172	N⁺	Nitrogen atom cation	³P	K_h
173	P	Phosphorus atom	⁴S	K_h
174	P^-	Phosphorus atom anion	³P	K_h
175	P⁺	Phosphorus atom cation	³P	K_h
176	V	Vanadium atom	⁴F	K_h
177	V⁺	Vanadium atom cation	⁵D	K_h
178	As	Arsenic atomic	⁴S	K_h
179	As^-	Arsenic anion	³P	K_h
180	As⁺	Arsenic cation	³P	K_h
181	NH	Imidogen	³Σ^-	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH^-	phosphorus monohydride anion	²Π	C_∞v
188	PH⁺	phosphorus monohydride cation	²Π	C_∞v
189	AsH	Arsenic monohydride	³Σ	C_∞v
190	AsH	Arsenic monohydride	¹Σ	C_∞v
191	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
192	ND₂	Amidogen-d2	²B₁	C_2v
193	NH₂	Amino radical	²B₁	C_2v
194	NH₂^-	amino anion	¹A₁	C_2v
195	NH₂⁺	Amino cation	³B₁	C_2v
196	NH₂⁺	Amino cation	¹A₁	C_2v
197	PH₂	Phosphino radical	²B₁	C_2v
198	PH₂^-	Phosphino anion	¹A₁	C_2v
199	PH₂⁺	Phosphino cation	¹A₁	C_2v
200	AsH₂	Arsenic dihydride	²A₁	C_2v
201	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
202	ND₃	Ammonia-d3	¹A₁	C_3v
203	NH₃	Ammonia	¹A₁	C_3v
204	NH₃^-	Ammonia anion	²A₁	C_3v
205	NH₃⁺	ammonia cation	²A₂^"	D_3h
206	PH₃	Phosphine	¹A₁	C_3v
207	PH₃⁺	Phosphine cation	²A₁	C_3v
208	AsH₃	Arsine	¹A₁	C_3v
209	AsH₃⁺	Arsine cation	²A₁	C_3v
210	AsH₄⁺	Arsonium
211	NH₄	Ammonium radical
212	NH₄⁺	ammonium cation	¹A₁	T_d
213	PH₄	Phosphoranyl radical
214	PH₄⁺	phosphonium cation
215	O	Oxygen atom	³S	K_h
216	O^-	Oxygen atom anion	²P	K_h
217	O⁺	Oxygen atom cation	⁴S	K_h
218	S	Sulfur atom	³P	K_h
219	S	Sulfur atom
220	S^-	Sulfur atom anion	²P	K_h
221	S⁺	Sulfur atom cation	⁴S	K_h
222	Se	Selenium atom	³P	K_h
223	Se^-	Selenium atom anion	²P	K_h
224	Se⁺	Selenium atom cation	⁴S	K_h
225	DO	Hydroxyl-d	²Π	C_∞v
226	OH	Hydroxyl radical	²Π	C_∞v
227	OH^-	hydroxide anion	¹Σ	C_∞v
228	OH⁺	hydoxyl cation	³Σ	C_∞v
229	OH⁺	hydoxyl cation	¹Σ	C_∞v
230	DS	Mercapto-d	²Π	C_∞v
231	HS	Mercapto radical	²Π	C_∞v
232	HS^-	mercapto anion	¹Σ	C_∞v
233	HS⁺	sulfur monohydride cation	³Σ	C_∞v
234	CrH	Chromium hydride	⁶Σ	C_∞v
235	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
236	HSe	Selenium monohydride	²Π	C_∞v
237	HSe^-	selenium monohydride anion	¹Σ	C_∞v
238	HSe⁺	selenium monohydride cation	³Σ	C_∞v
239	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
240	D₂O	Deuterium oxide	¹A₁	C_2v
241	H₂O	Water	¹A₁	C_2v
242	H₂O^-	water anion	²A₁	C_2v
243	H₂O^-	water anion	²A^'	C_s
244	H₂O⁺	water cation	²B₁	C_2v
245	HDO	Water-d1	¹A₁	C_2v
246	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
247	H₂S	Hydrogen sulfide	¹A₁	C_2v
248	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
249	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
250	H₂Se	Hydrogen selenide	¹A₁	C_2v
251	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
252	H₃O⁺	hydronium cation	¹A₁	C_3v
253	H₃S⁺	Sulfonium cation	¹A₁	C_3v
254	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
255	F	Fluorine atom	²P	K_h
256	F^-	Fluorine atom anion	¹S	K_h
257	F⁺	Fluorine atom cation	³S	K_h
258	F⁺	Fluorine atom cation	¹D	K_h
259	Cl	Chlorine atom	²P	K_h
260	Cl^-	Chlorine atom anion	¹S	K_h
261	Cl⁺	Chlorine atom cation	³P	K_h
262	Cl⁺	Chlorine atom cation	¹D	K_h
263	Br	Bromine atom	²P	K_h
264	Br^-	Bromine atom anion	¹S	K_h
265	Br⁺	Bromine atom cation	³P	K_h
266	I	Iodine atom	²P	K_h
267	DF	Hydrofluoric acid-d	¹Σ	C_∞v
268	HF	Hydrogen fluoride	¹Σ	C_∞v
269	HF^-	hydrogen fluoride anion	²Σ	C_∞v
270	HF⁺	hydrogen fluoride cation	²Π	C_∞v
271	DCl	Hydrochloric acid-d	¹Σ	C_∞v
272	HCl	Hydrogen chloride	¹Σ	C_∞v
273	HCl^-	hydrogen chloride anion	²Σ	C_∞v
274	HCl⁺	hydrogen chloride cation	²Π	C_∞v
275	HBr	hydrogen bromide	¹Σ	C_∞v
276	HBr^-	hydrogen bromide anion	²Σ	C_∞v
277	HBr⁺	hydrogen bromide cation	²Π	C_∞v
278	HI	Hydrogen iodide	¹Σ	C_∞v
279	HI⁺	Hydrogen iodide cation
280	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
281	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
282	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
283	H₂I⁺	Iodonium
284	Ne	Neon atom	¹S	K_h
285	Ne	Neon atom
286	Ne^-	Neon atom anion	²S	K_h
287	Ne⁺	Neon atom cation	²P	K_h
288	Ar	Argon atom	¹S	K_h
289	Ar^-	Argon atom anion	²S	K_h
290	Ar⁺	Argon atom cation	²P	K_h
291	Kr	Krypton atom	¹S	K_h
292	Kr⁺	Krypton cation	²P	K_h
293	HeLi⁺	Helium Lithium cation
294	NeH	neon hydrogen	²Σ	C_∞v
295	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
296	ArH⁺	Argon hydride cation	¹Σ	C_∞v
297	KrH⁺	Protonated Krypton	¹Σ	C_∞v
298	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
299	Li₂	Lithium diatomic	¹Σ_g	D_∞v
300	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
301	NaLi	lithium sodium	¹Σ	C_∞v
302	NaLi^-	lithium sodium anion	²Σ	C_∞v
303	NaLi⁺	lithium sodium cation	²Σ	C_∞v
304	LiK	Lithium Potassium	¹Σ	C_∞v
305	Na₂	Sodium diatomic	¹Σ_g	D_∞h
306	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
307	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
308	NaK	Sodium Potassium	¹Σ	C_∞v
309	NaK⁺	Sodium Potassium diatomic cation		1
310	K₂	Potassium diatomic	¹Σ_g	D_∞h
311	Cu₂	Copper diatomic	¹Σ_g	D_∞h
312	LiBe	Lithium Beryllium	²Σ	C_∞v
313	LiMg	Lithium magnesium	²Σ	C_∞v
314	NaBe	Sodium Beryllium	²Σ	C_∞v
315	NaMg	Sodium Magnesium	²Σ	C_∞v
316	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
317	Be₂	Beryllium diatomic	³Π_g	D_∞h
318	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
319	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
320	BeMg	Beryllium Magnesium	¹Σ	C_∞v
321	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
322	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
323	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
324	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
325	LiB	Lithium boride	³Π	C_∞v
326	LiAl	Lithium Aluminum
327	NaAl	Sodium aluminum	¹Σ	C_∞v
328	BeB	Beryllium monoboride	²Π	C_∞v
329	B₂	Boron diatomic	³Σ_g	D_∞h
330	B₂	Boron diatomic	¹Σ_g	D_∞h
331	B₂	Boron diatomic	⁵Σ_u	D_∞h
332	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
333	B₂⁺	Boron diatomic cation	²Π	D_∞h
334	BAl	Boron Aluminum	³Σ	C_∞v
335	Al₂	Aluminum diatomic	³Σ_g	D_∞h
336	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
337	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
338	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
339	BGa	Boron Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	³Σ	C_∞v
341	AlGa	Aluminum Gallium	¹Σ	C_∞v
342	Ga₂	Gallium diatomic	³P_iu
343	HBBH	Diborane(2)	³Σ_G	D_∞h
344	LiBH₄	Lithium borohydride	¹A₁	C_3v
345	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
346	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
347	B₂H₆	Diborane	¹A_g	D_2h
348	B₂H₆⁺	Diborane cation
349	Al₂H₆	dialane	¹A_G	D_2h
350	Ga₂H₆	digallane	¹A_G	D_2h
351	LiC	Lithium Carbide	⁴Σ	C_∞v
352	BeC	Beryllium Carbide	³Σ^-	C_∞v
353	BeC	Beryllium Carbide
354	CaC	Calcium monocarbide
355	BC	boron monocarbide	⁴Σ^-	C_∞v
356	BC	boron monocarbide	²Π	C_∞v
357	BC^-	boron monocarbide anion	³Π_u	C_∞v
358	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
359	BC⁺	boron monocarbide cation	³Σ	C_∞v
360	BC⁺	boron monocarbide cation	¹Σ	C_∞v
361	AlC	Aluminum carbide	⁴Σ	C_∞v
362	BSi	Boron silicide	⁴Σ	C_∞v
363	BSi	Boron silicide	²Σ	C_∞v
364	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
365	C₂	Carbon diatomic	³Π_u	D_∞h
366	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
367	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
368	C₂⁺	carbon diatomic cation	²Π	D_∞h
369	SiC	silicon monocarbide	³Σ	C_∞v
370	SiC	silicon monocarbide	¹Σ	C_∞v
371	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
372	SiC⁺	silicon monocarbide cation	²Π	C_∞v
373	Si₂	Silicon diatomic	³Σ_g	D_∞h
374	Si₂	Silicon diatomic	¹Σ_g	D_∞h
375	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
376	Si₂⁺	silcon diatomic cation	²Π	D_∞h
377	GeC	Germanium monocarbide	¹Σ	C_∞v
378	GeC	Germanium monocarbide
379	SiGe	Silicon Germanium
380	Ge₂	Germanium diatomic	³Σ_g	D_∞h
381	C₂H	Ethynyl radical	²Σ	C_∞v
382	C₂H^-	Ethynyl anion	¹Σ	C_∞v
383	C₂H⁺	Ethynyl cation	³Π	C_∞v
384	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
385	ZnCH₂	Zinc methylene	³B₁	C_2v
386	ZnCH₂	Zinc methylene	¹A₁	C_2v
387	ZnCH₂	Zinc methylene	¹A^'	C_s
388	C₂H₂	Acetylene	¹Σ_g	D_∞h
389	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
390	C₂H₂⁺	acetylene cation
391	CCH₂	vinylidene	¹A₁	C_2v
392	CCH₂	vinylidene	³B₂	C_2v
393	H₂CC^-	vinylidene anion
394	HCCH^-	acetylene anion
395	HCCH^-	acetylene anion
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	Si₂H₂	disilyne
400	CH₃Li	methyl lithium	¹A₁	C_3v
401	CuCH₃	monomethyl copper	¹A₁	C_3v
402	ZnCH₃	Zinc monomethyl	²A₁	C_3v
403	CH₂BH	methyleneborane	¹A₁	C_2v
404	C₂H₃	vinyl	²A^'	C_s
405	C₂H₃^-	vinyl anion	¹A^'	C_s
406	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
407	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
408	C₂H₄	Ethylene	¹A_g	D_2h
409	C₂H₄^-	Ethylene anion	²B_2g	D_2h
410	C₂H₄^-	Ethylene anion	²A_g	C_2h
411	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
412	C₂H₄⁺	Ethylene cation	²B₃	D₂
413	CH₃CH	methylmethylene	³A^"	C_s
414	CH₂SiH₂	silaethylene	¹A₁	C_2v
415	Si₂H₄	Disilene
416	Si₂H₄	Disilene
417	Si₂H₄	Disilene
418	CH₃BH₂	methylborane	¹A^'	C_s
419	C₂H₅	Ethyl radical	²A^'	C_s
420	C₂H₅^-	Ethyl anion	¹A^'	C_s
421	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
422	C₂H₆	Ethane	¹A_1g	D_3d
423	C₂H₆	Ethane	¹A₁^'	D_3h
424	C₂H₆⁺	ethane cation	²B_g	C_2h
425	C₂H₆⁺	ethane cation	²A_g	C_i
426	CH₃SiH₃	methyl silane	¹A₁	C₃
427	Si₂H₆	disilane	¹E_u	D_3d
428	GeH₃CH₃	methyl germane	¹A₁	C_3v
429	C₂H₇⁺	Ethane, protonated	¹A	C₂
430	LiN	Lithium Nitride	³Σ	C_∞v
431	LiN	Lithium Nitride	¹Σ	C_∞v
432	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
433	LiP	Lithium monophosphide
434	LiP	Lithium monophosphide
435	BeN	Beryllium mononitride	⁴Σ	C_∞v
436	BeN	Beryllium mononitride	²Π	C_∞v
437	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
438	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
439	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
440	MgN	Magnesium Nitride
441	MgN	Magnesium Nitride
442	BN^-	boron nitride anion	²Σ	C_∞v
443	AlN^-	aluminum mononitride anion	²Σ	C_∞v
444	AlN⁺	aluminum mononitride cation	²Π	C_∞v
445	BP	Boron monophosphide	³Π	C_∞v
446	BP	Boron monophosphide	¹Σ	C_∞v
447	AlP	Aluminum monophosphide	³Σ	C_∞v
448	AlP	Aluminum monophosphide	³Π	C_∞v
449	AlP	Aluminum monophosphide	¹Σ	C_∞v
450	GaN	Gallium mononitride	³Π	C_∞v
451	GaN	Gallium mononitride	¹Σ	C_∞v
452	GaP	Gallium monophosphide	³Σ	C_∞v
453	GaP	Gallium monophosphide	¹Σ	C_∞v
454	GaAs	Gallium arsenide	³Π
455	GaAs	Gallium arsenide	¹Σ
456	BN	boron nitride	³Π	C_∞v
457	BN	boron nitride	¹Σ	C_∞v
458	BN⁺	boron nitride cation	²Π	C_∞v
459	AlN	Aluminum nitride	³Π_i	C_∞v
460	AlN	Aluminum nitride	¹Σ	C_∞v
461	CN	Cyano radical	²Σ	C_∞v
462	CN^-	cyanide anion	¹Σ	C_∞v
463	CN⁺	Cyano cation	¹Σ	C_∞v
464	CP	Carbon monophosphide	²Σ	C_∞v
465	CP^-	carbon monophosphide anion	¹Σ	C_∞v
466	CP⁺	carbon monophosphide cation	³Σ	C_∞v
467	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
468	SiN	Silicon nitride	²Σ	C_∞v
469	SiN^-	silicon mononitride anion	¹Σ	C_∞v
470	SiN⁺	silicon mononitride cation	³Π	C_∞v
471	SiP	Silicon monophosphide	²Π	C_∞v
472	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
473	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
474	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
475	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
476	N₂	Nitrogen diatomic
477	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
478	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
479	PN	Phosphorus mononitride	¹Σ	C_∞v
480	PN^-	phosphorus nitride anion	²Π	C_∞v
481	PN⁺	phosphorus nitride cation	²Π	C_∞v
482	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
483	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
484	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
485	AsN	Arsenic mononitride	¹Σ	C_∞v
486	AsP	Arsenic monophosphide	¹Σ	C_∞v
487	As₂	Arsenic diatomic	¹Σ_g	D_∞h
488	HNB	hydrogen nitrogen boron	²Σ	C_∞v
489	HNC	hydrogen isocyanide	¹Σ	C_∞v
490	HCN	Hydrogen cyanide	¹Σ	C_∞v
491	HCN^-	Hydrogen cyanide anion	²A^'	C_s
492	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
493	HNC⁺	hydrogen isocyanide cation
494	HCP	Phosphaethyne	¹Σ	C_∞v
495	HCP⁺	Phosphaethyne cation
496	NNH	Dinitrogen monohydride	²A^'	C_s
497	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
498	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
499	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
500	LiNH₂	lithium amide
501	HBNH	Boranimine	¹Σ	C_∞v
502	CNH₂	Aminomethylidyne radical	²B₂	C_2v
503	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
504	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
505	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
506	HCNH	methyleneazane	²A^'	CS cis
507	HCNH	methyleneazane	²A^'	CS trans
508	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
509	H₂NN	Isodiazene
510	N₂H₂	(E)-diazene	¹A_g	C_2h
511	N₂H₂	(Z)-Diazene	¹A₁	C_2v
512	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
513	CH₂NH	Methanimine	¹A^'	C_s
514	CH₂NH⁺	Methanimine cation
515	CHNH₂	aminomethylene
516	CHNH₂⁺	Aminocarbene cation
517	CH₂PH	Phosphaethene	¹A^'	C_s
518	BH₂NH₂	Boranamine
519	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
520	N₂H₄	Hydrazine	¹A	C₂
521	N₂H₄⁺	hydrazine cation	²A_G	C_2h
522	P₂H₄	Diphosphine	¹A	C₂
523	CH₃NH₂	methyl amine	¹A^'	C_s
524	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
525	CH₃PH₂	Methyl phosphine	¹A^'	C_s
526	SiH₃NH₂	Silane, amino
527	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
528	BH₃PH₃	borane phosphine
529	BH₃NH₃	borane ammonia	¹A₁	C_3v
530	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
531	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
532	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
533	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
534	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
535	N₂H₇⁺	ammonia ammonium dimer
536	LiO	lithium oxide	²Σ	C_∞v
537	LiO^-	lithium oxide anion	¹Σ	C_∞v
538	LiO^-	lithium oxide anion	³Σ	C_∞v
539	LiO⁺	lithium oxide cation	³Σ	C_∞v
540	LiO⁺	lithium oxide cation	¹Σ	C_∞v
541	LiS	Lithium monosulfide	²Π	C_∞v
542	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
543	NaO	sodium monoxide	²Σ	C_∞v
544	NaO^-	sodium oxide anion	¹Σ	C_∞v
545	NaO⁺	sodium oxide cation	³Σ	C_∞v
546	KO	Potassium monoxide	²Σ	C_∞v
547	KO⁺	Potassium monoxide cation	³Σ	C_∞v
548	NaS	Sodium sulfide	²Π	C_∞v
549	CuO	Copper Monoxide	²Π	C_∞v
550	LiSe	Lithium monoselenide
551	BeO	beryllium oxide	¹Σ	C_∞v
552	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
553	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
554	BeS	beryllium sulfide	¹Σ	C_∞v
555	MgO	magnesium oxide	¹Σ⁺	C_∞v
556	MgO^-	magnesium oxide anion	²Σ	C_∞v
557	MgO⁺	magnesium oxide cation	²Π	C_∞v
558	CaO	Calcium monoxide	¹Σ	C_∞v
559	MgS	magnesium sulfide	¹Σ	C_∞v
560	MgS^-	magnesium sulfide anion	²Σ	C_∞v
561	MgS⁺	magnesium sulfide cation	²Π	C_∞v
562	CaS	Calcium sulfide	¹Σ	C_∞v
563	ZnO	zinc monoxide	¹Σ	C_∞v
564	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
565	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
566	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
567	BO	boron monoxide	²Σ	C_∞v
568	BO^-	boron monoxide anion	¹Σ	C_∞v
569	AlO	Aluminum monoxide	²Σ	C_∞v
570	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
571	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
572	BS	boron sulfide	²Σ	C_∞v
573	BS^-	boron monosulfide anion	¹Σ	C_∞v
574	BS⁺	boron monosulfide cation	¹Σ	C_∞v
575	AlS	Aluminum sulfide	²Σ	C_∞v
576	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
577	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
578	ScO	Scandium monoxide	²Σ	C_∞v
579	GaO	Gallium monoxide	²Σ	C_∞v
580	GaS	Gallium monosulfide
581	BO⁺	boron monoxide cation	¹Σ	C_∞v
582	CO	Carbon monoxide	¹Σ	C_∞v
583	CO	Carbon monoxide	³Π	C_∞v
584	CO^-	carbon monoxide anion	²Π	C_∞v
585	CO⁺	carbon monoxide cation	²Σ	C_∞v
586	CS	carbon monosulfide	¹Σ	C_∞v
587	CS^-	carbon monosulfide anion	²Π	C_∞v
588	CS⁺	carbon monosulfide cation	²Σ	C_∞v
589	SiO	Silicon monoxide	¹Σ	C_∞v
590	SiO^-	silicon monoxide anion	²Π	C_∞v
591	SiO⁺	silicon monoxide cation	²Σ	C_∞v
592	SiS	silicon monosulfide	¹Σ	C_∞v
593	SiS^-	silicon monosulfide anion	²Π	C_∞v
594	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
595	TiO	Titanium monoxide	³Δ	C_∞v
596	CSe	Carbon monoselenide	¹Σ	C_∞v
597	CSe^-	Carbon monoselenide anion	²Π	C_∞v
598	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
599	GeO	Germanium monoxide	¹Σ	C_∞v
600	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
601	GeS	Germanium monosulfide	¹Σ	C_∞v
602	SiSe	Silicon Monoselenide
603	SiSe⁺	Silicon Monoselenide cation
604	GeSe	Germanium monoselenide
605	NO	Nitric oxide	²Π	C_∞v
606	NO^-	nitric oxide anion	³Σ	C_∞v
607	NO^-	nitric oxide anion	¹Δ	C_∞v
608	NO⁺	nitric oxide cation	¹Σ	C_∞v
609	NS	Mononitrogen monosulfide	²Π	C_∞v
610	NS^-	nitrogen sulfide anion	³Σ	C_∞v
611	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
612	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
613	PO	Phosphorus monoxide	²Π	C_∞v
614	PO^-	phosphorus monoxide anion	³Σ	C_∞v
615	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
616	PS	phosphorus sulfide	²Σ	C_∞v
617	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
618	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
619	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
620	VO	Vanadium monoxide	⁴Σ^-
621	AsO	Arsenic monoxide	²Π	C_∞v
622	NSe	Nitrogen monoselenide	²Π	C_∞v
623	AsS	Arsenic monosulfide	²Π	C_∞v
624	PSe	Phosphorus monoselenide	²Π	C_∞v
625	AsSe	Arsenic monoselenide	²Π	C_∞v
626	O₂	Oxygen diatomic	³Σ_g	D_∞h
627	O₂	Oxygen diatomic	¹Δ_g	D_∞h
628	O₂^-	oxygen diatomic anion	²Π	D_∞h
629	O₂^--	dioxygen dianion
630	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
631	SO	Sulfur monoxide	³Σ	C_∞v
632	SO	Sulfur monoxide	¹Σ	C_∞v
633	SO^-	sulfur monoxide anion	²Π	C_∞v
634	SO⁺	sulfur monoxide cation	²Π	C_∞v
635	S₂	Sulfur diatomic	³Σ_g	D_∞h
636	S₂	Sulfur diatomic	¹Σ	D_∞h
637	S₂^-	sulfur diatomic anion	²Π	D_∞h
638	S₂⁺	sulfur diatomic cation	²Π	D_∞h
639	SeO	Selenium monoxide	³Σ	C_∞v
640	SeO	Selenium monoxide	¹?	C_∞v
641	SeO^-	selenium monoxide anion	²Π	C_∞v
642	SeO⁺	selenium monoxide cation	²Π	C_∞v
643	SeS	Selenium monosulfide	³Σ	C_∞v
644	SeS^-	selenium monosulfide anion	²Π	C_∞v
645	SeS⁺	selenium monosulfide cation	²Π	C_∞v
646	Se₂	Selenium diatomic	³Σ_g	D_∞h
647	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
648	Se₂^-	selenium diatomic anion	²Π	D_∞h
649	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
650	LiOH	lithium hydroxide	¹Σ	C_∞v
651	NaOH	sodium hydroxide	¹Σ	C_∞v
652	KOH	Potassium hydroxide	¹Σ	C_∞v
653	BeOH	beryllium monohydroxide	²A^'	C_s
654	BeOH	beryllium monohydroxide	²Σ	C_∞v
655	MgOH	magnesium hydroxide	²A^'	C_s
656	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
657	HBO	Boron hydride oxide	¹Σ	C_∞v
658	HBS	hydrogen boron sulfide	¹Σ	C_∞v
659	COH	Hydroxymethylidyne
660	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
661	HCO	Formyl radical	²A^'	C_s
662	HCO^-	formyl anion	¹A^'	C_s
663	HCO⁺	Formyl cation	¹Σ	C_∞v
664	HCS	Thioformyl radical	²A^'	C_s
665	HCS^-	Thioformyl anion	¹A^'	C_s
666	HCS⁺	Thioformyl cation	¹Σ	C_∞v
667	HNO	Nitrosyl hydride	¹A^'	C_s
668	HNO^-	Nitrosyl hydride anion	²A^"	C_s
669	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
670	NOH	Hydroxyimidogen	³A^"	C_s
671	NOH⁺	O-protonated nitric oxide	²A^'	C_s
672	HNS	Sulfur imide	¹A^'	C_s
673	HNS^-	Sulfur imide anion	²A	C_s
674	HO₂	Hydroperoxy radical	²A^"	C_s
675	HO₂^-	Hydroperoxy anion	¹A^'	C_s
676	HO₂⁺	Hydroperoxy cation	³A^"	C_s
677	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
678	HSO⁺	Sulfur Monoxide, S-protonated
679	SOH	Sulfur Hydroxide
680	SOH⁺	Sulfur Monoxide, protonated
681	HS₂	Thiosulfeno radical	²A^"	C_s
682	H₂CO	Formaldehyde	¹A₁	C_2v
683	H₂CO^-	formaldehyde anion	²A^'	C_s
684	H₂CO^-	formaldehyde anion
685	H₂CO⁺	formaldehyde cation	²B₂	C_2v
686	HOCH	hydroxycarbene	¹A^'	CS trans
687	HOCH	hydroxycarbene	¹A^'	CS cis
688	H₂CS	Thioformaldehyde	¹A₁	C_2v
689	H₂CS^-	thioformaldehyde anion
690	H₂CS^-	thioformaldehyde anion
691	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
692	H₂CSe	Selenoformaldehyde
693	H₂NO	nitroxide	²B₁	C_2v
694	H₂NO	nitroxide	²A^'	C_s
695	H₂O₂	Hydrogen peroxide	¹A	C₂
696	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
697	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
698	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
699	H₂OO	water oxide
700	HOSH	hydrogen thioperoxide
701	H₂S₂	Disulfane	¹A	C₂
702	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
703	H₂Se₂	hydrogen diselenide
704	CH₂OH	Hydroxymethyl radical	²A	C₁
705	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
706	CH₃O	Methoxy radical	²A^'	C₁
707	CH₃O^-	methoxy anion	¹A₁	C_3v
708	CH₃O⁺	Methoxy cation	³A₁	C_3v
709	CH₃S	thiomethoxy	²A^'	C_3v
710	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
711	NH₂OH	hydroxylamine	¹A^'	C_s
712	NH₂OH⁺	Hydroxylamine cation
713	NH₃O	Ammonia Oxide	¹A₁	C_3v
714	H₂POH	Phosphinous acid	¹A₁^'	CS trans
715	H₂POH	Phosphinous acid	¹A₁^'	CS cis
716	H₃PO	Phosphine oxide	¹A₁	C_3v
717	NH₂SH	Thiohydroxylamine
718	NH₂SH	Thiohydroxylamine
719	NH₃S	sulfidoazane
720	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
721	CH₃OH	Methyl alcohol	¹A^'	C_s
722	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
723	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
724	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
725	CH₃OH⁺	Methyl alcohol cation	²A	C₁
726	CH₃SH	Methanethiol	¹A^'	C_s
727	CH₃SH⁺	Methanethiol cation	²A^"	C_s
728	SiH₃OH	silanol
729	CH₃SeH	Methane selenol	¹A^'	C_s
730	NH₂OH₂⁺	protonated hydroxylamine
731	NH₃OH⁺	N-protonated hydroxylamine
732	H₂OH₂O	water dimer	¹A^'	C_s
733	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
734	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
735	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
736	LiF	lithium fluoride	¹Σ	C_∞v
737	LiCl	lithium chloride	¹Σ	C_∞v
738	LiCl^-	lithium chloride anion	²Σ	C_∞v
739	LiCl⁺	lithium chloride cation	²Π	C_∞v
740	NaF	sodium fluoride	¹Σ	C_∞v
741	NaF^-	sodium fluoride anion	²Σ	C_∞v
742	NaF⁺	sodium fluoride cation	²Σ	C_∞v
743	KF	Potassium Fluoride	¹Σ	C_∞v
744	NaCl	Sodium Chloride	¹Σ	C_∞v
745	NaCl^-	sodium chloride anion	²Σ	C_∞v
746	NaCl⁺	sodium chloride cation	²Π	C_∞v
747	KCl	Potassium Chloride	¹Σ	C_∞v
748	CuF	Copper monofluoride	¹Σ	C_∞v
749	LiBr	Lithium Bromide	¹Σ	C_∞v
750	LiBr^-	lithium bromide anion	²Σ	C_∞v
751	LiBr⁺	lithium bromide cation	²Π	C_∞v
752	CuCl	Copper monochloride	¹Σ	C_∞v
753	NaBr	Sodium Bromide	¹Σ	C_∞v
754	NaBr^-	sodium bromide anion	²Σ	C_∞v
755	NaBr⁺	sodium bromide cation	²Π	C_∞v
756	KBr	Potassium Bromide	¹Σ	C_∞v
757	LiI	Lithium Iodide
758	NaI	Sodium Iodide
759	LiF^-	lithium fluoride anion	²Σ	C_∞v
760	LiF⁺	lithium fluoride cation	²Π	C_∞v
761	BeF	Beryllium monofluoride	²Σ	C_∞v
762	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
763	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
764	BeCl	beryllium monochloride	²Σ	C_∞v
765	MgF	Magnesium monofluoride	²Σ	C_∞v
766	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
767	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
768	CaF	Calcium monofluoride	²Σ	C_∞v
769	MgCl	magnesium monochloride	²Σ	C_∞v
770	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
771	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
772	CaCl	calcium monochloride	²Σ	C_∞v
773	TiCl	Titanium Monochloride	⁴Σ	C_∞v
774	ZnF	Zinc monofluoride	²Σ	C_∞v
775	ZnCl	Zinc monochloride	²Σ	C_∞v
776	CaBr	Calcium monobromide
777	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
778	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
779	BF	Boron monofluoride	¹Σ	C_∞v
780	BF^-	Boron monofluoride anion	²Π	C_∞v
781	BF⁺	Boron monofluoride cation	²Σ	C_∞v
782	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
783	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
784	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
785	BCl	boron monochloride	¹Σ	C_∞v
786	BCl^-	boron monochloride anion	²Π	C_∞v
787	BCl⁺	boron monochloride cation	²Σ	C_∞v
788	AlCl	Aluminum monochloride	¹Σ	C_∞v
789	AlCl^-	aluminum monochloride anion	²Π	C_∞v
790	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
791	ScF	Scandium monofluoride	¹Σ	C_∞v
792	BBr	Boron monobromide	¹Σ	C_∞v
793	GaF	Gallium monofluoride	¹Σ	C_∞v
794	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
795	AlBr	Aluminum monobromide
796	GaCl	Gallium monochloride	¹Σ_G	C_∞v
797	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
798	GaBr	Gallium monobromide
799	CF	Fluoromethylidyne	²Π	C_∞v
800	CF^-	carbon monofluoride anion	³Σ	C_∞v
801	CF^-	carbon monofluoride anion	¹Σ	C_∞v
802	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
803	CCl	carbon monochloride	²Π	C_∞v
804	CCl^-	carbon monochloride anion	³Σ	C_∞v
805	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
806	SiF	silicon monofluoride	²Π	C_∞v
807	SiF^-	silicon monofluoride anion	³Σ	C_∞v
808	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
809	SiCl	Clorosilylidyne	²Π	C_∞v
810	SiCl^-	silicon monochloride anion	³Σ	C_∞v
811	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
812	CBr	Carbon monobromide	²Π	C_∞v
813	GeF	Germanium monofluoride	²Π	C_∞v
814	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
815	GeCl	Germanium monochloride	²Π	C_∞v
816	GeCl⁺	Germanium monochloride cation
817	SiBr	Silicon monobromide	²Π	C_∞v
818	SiBr⁺	Silicon monobromide cation
819	NF	nitrogen fluoride	³Σ	C_∞v
820	NF	nitrogen fluoride	¹Σ	C_∞v
821	NF^-	nitrogen monofluorine anion	²Π	C_∞v
822	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
823	NCl	nitrogen monochloride	³Σ	C_∞v
824	NCl	nitrogen monochloride	¹Σ	C_∞v
825	NCl^-	nitrogen monochloride anion	²Π	C_∞v
826	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
827	PF	phosphorus monofluoride	³Σ	C_∞v
828	PF	phosphorus monofluoride	¹Δ	C_∞v
829	PF^-	phosphorus monofluoride anion	²Π	C_∞v
830	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
831	PCl	phosphorus chloride	³Σ	C_∞v
832	PCl	phosphorus chloride	¹Σ	C_∞v
833	PCl^-	phosphorus monochloride anion	²Π	C_∞v
834	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
835	AsF	Arsenic monofluoride	³Σ	C_∞v
836	AsF	Arsenic monofluoride	¹Δ	C_∞v
837	NBr	nitrogen monobromide	³Σ^-	C_∞v
838	AsCl	Arsenic monochloride	³Σ	C_∞v
839	PBr	Phosphorus monobromide
840	FO	Oxygen monofluoride	²Π	C_∞v
841	FO^-	flourine oxide anion	¹Σ	C_∞v
842	FO⁺	fluorine monoxide cation	³Σ	C_∞v
843	ClO	Monochlorine monoxide	²Π	C_∞v
844	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
845	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
846	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
847	SF	Monosulfur monofluoride	²Π	C_∞v
848	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
849	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
850	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
851	SCl	sulfur monochloride	²Π	C_∞v
852	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
853	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
854	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
855	BrO	Bromine monoxide	²Π	C_∞v
856	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
857	BrO⁺	Bromine monoxide cation
858	SeF	Selenium monofluoride	²Π	C_∞v
859	SBr	Sulfur monobromide radical
860	SBr⁺	Sulfur monobromide cation
861	SeCl	Selenium monochloride	²Π	C_∞v
862	SeBr	Selenium monobromide
863	BrCl	Bromine monochloride	¹Σ	C_∞v
864	F₂	Fluorine diatomic	¹Σ_g	D_∞h
865	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
866	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
867	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
868	ClF^-	clorine monofluoride anion	²Σ	C_∞v
869	ClF⁺	clorine monofluoride cation	²Π	C_∞v
870	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
871	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
872	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
873	BrF	Bromine monofluoride	¹Σ	C_∞v
874	BrF^-	bromine fluoride anion	²Σ	C_∞v
875	BrF⁺	bromine fluoride cation	²Π	C_∞v
876	BrCl^-	bromine chloride anion	²Σ	C_∞v
877	BrCl⁺	bromine chloride cation	²Π	C_∞v
878	IF	Iodine monofluoride	¹Σ	C_∞v
879	Br₂	Bromine diatomic	¹Σ_g	D_∞h
880	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
881	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
882	ICl	Iodine monochloride	¹Σ	C_∞v
883	IBr	Iodine monobromide	¹Σ	C_∞v
884	I₂	Iodine diatomic	¹Σ_g	D_∞h
885	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
886	HCF	Fluoromethylene	¹A^'	C_s
887	HCF	Fluoromethylene	³A^"	C_s
888	HCCl	Chloromethylene	¹A^'	C_s
889	HCCl	Chloromethylene	³A^"	C_s
890	HSiF	fluorosilylene
891	HSiCl	Chlorosilylene
892	HSiBr	monobromosilylene
893	CHBr	bromomethylene	¹A^'	C_s
894	CHBr	bromomethylene	³A^"	C_s
895	HOF	Hypofluorous acid	¹A^'	C_s
896	DOCl	Hypochlorous acid-d	¹A^'	C_s
897	HOCl	hypochlorous acid	¹A^'	C_s
898	HOCl⁺	hypochlorous acid cation
899	HOBr	Hypobromous acid	¹A^'	C_s
900	HOBr⁺	Hypobromous acid cation	²A^"	C_s
901	F₂H⁺	Fluorine, protonated	¹A^'	C_s
902	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
903	ClFH⁺	Chlorine fluoride, F-protonated
904	FClH⁺	Chlorine fluoride, Cl-protonated
905	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
906	CH₂Br	bromomethyl radical	²A^'	C_s
907	CH₂Br	bromomethyl radical
908	CH₂F	fluoromethyl radical	²A	C_s
909	CH₂F⁺	fluoromethyl cation
910	CH₂Cl⁺	chloromethyl cation
911	CH₂Cl	chloromethyl radical	²A^'	C_s
912	CH₂Cl	chloromethyl radical	²B₁	C_2v
913	NH₂F	monofluoroamine	¹A^'	C_s
914	NH₂Cl	chloramine	¹A^'	C_s
915	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
916	CH₃F⁺	methyl fluoride cation
917	CD₃F	methylfluoride-d3	¹A₁	C_3v
918	CH₃F	Methyl fluoride	¹A₁	C_3v
919	CD₃Cl	methyl chloride d3	¹A₁	C_3v
920	CH₃Cl	Methyl chloride	¹A₁	C_3v
921	CH₃Cl⁺	Methyl chloride cation
922	SiH₃F	monofluorosilane	¹A₁	C_3v
923	SiH₃Cl	chlorosilane	¹A₁	C₁
924	CH₃Br	methyl bromide	¹A₁	C_3v
925	GeH₃F	monofluorogermane
926	GeH₃Cl	monochlorogermane
927	SiH₃Br	bromosilane	¹A₁	C_3v
928	CH₃I	methyl iodide	¹A₁	C_3v
929	NH₃Cl⁺	protonated monochloroammonia
930	CH₃ClH⁺	methyl chloride, protonated
931	NH₄Cl	Ammonium chloride
932	LiNe⁺	Lithium Neon cation
933	Ne₂	Neon diatomic	¹Σ_g	D_∞h
934	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
935	Ar₂	Argon diatomic	¹S_g	D_∞h
936	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
937	Li₃	Lithium trimer	²B₂	C_2v
938	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
939	C₃	carbon trimer	¹Σ_g	D_∞h
940	C₃	carbon trimer	¹A₁	C_2v
941	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
942	SiC₂	Silicon dicarbide
943	C₃H₃	cyclopropenyl radical	²A^'	C_s
944	C₃H₃	Propargyl radical	²B₁	C_s
945	C₃H₃^-	Propargyl anion	¹A^'	C_s
946	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
947	C₃H₄	cyclopropene	¹A₁	C_2v
948	CH₂CCH₂	allene	¹A₁	D_2d
949	CH₃CCH	propyne	¹A^'	C_3v
950	C₃H₅	Allyl radical	²A₂	C_2v
951	C₃H₅⁺	Allyl cation	¹A₁	C_2v
952	CH₃CHCH	1-propenyl radical	²A^'	C_s
953	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
954	C₃H₆	Cyclopropane	¹A₁^'	D_3h
955	CH₂CHCH₃	Propene	¹A^'	C_s
956	C₃H₇	n-Propyl radical	²A^"	C₁
957	C₃H₇⁺	cyclopropane, protonated
958	CH₃CHCH₃	Isopropyl radical	²A	C₂
959	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
960	C₃H₈	Propane	¹A₁	C_2v
961	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
962	Si₃H₈	trisilane
963	LiCN	lithium cyanide	¹Σ	C*V LiCN
964	LiCN	lithium cyanide	¹A^'	C_s
965	LiCN	lithium cyanide	¹Σ	C*V LiNC
966	NaCN	Sodium Cyanide	¹Σ	C_∞v
967	NaCN	Sodium Cyanide	¹A	C_s
968	NaCN	Sodium Cyanide	¹Σ	C_∞v
969	KCN	Potassium cyanide	¹Σ	C_∞v
970	KCN	Potassium cyanide	¹Σ	C_∞v
971	KCN	Potassium cyanide	¹A^'	C_s
972	ZnCN	Zinc monocyanide	²Σ	C_∞v
973	ZnNC	Zinc isocyanide	²Σ	C_∞v
974	AlCN	Aluminum monocyanide
975	AlNC	Aluminum isocyanide
976	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
977	CNN	Diazocarbene
978	NCN	Cyanoimidogen	³Σ_g	D_∞h
979	NCN	Cyanoimidogen	¹Σ_g	D_∞h
980	N₃	azide radical	²Π_g	D_∞h
981	N₃^-	azide anion	¹Σ_G	D_∞h
982	N₃⁺	azide cation	³Σ_g	D_∞h
983	N₃⁺	azide cation	³Σ	C_∞v
984	HCCN	cyanomethylene	³A^"	C_s
985	HCCN	cyanomethylene	³Σ	C_∞v
986	HCCN	cyanomethylene
987	HN₃	hydrogen azide	¹A^'	C_s
988	HN₃⁺	Hydrazoic acid cation
989	HNCNH	diiminomethane	¹A	C₂
990	CH₂N₂	diazirine	¹A₁	C_2v
991	CH₂NN	diazomethane	¹A₁	C_2v
992	NH₂CN	cyanamide	¹A^'	C_s
993	NH₂CN	cyanamide	¹A₁	C_2v
994	HNNNH⁺	1,2-Triazadienium
995	NH₂NN⁺	hydrazoic acid, protonated
996	CH₃CN	Acetonitrile	¹A₁	C_3v
997	CH₃CN^-	acetonitrile anion	²E	C_3v
998	CH₃CN^-	acetonitrile anion	²A^'	C_s
999	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1000	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1001	CH₃NC	methyl isocyanide	¹A₁	C_3v
1002	CHNCH₂	2H-Azirine
1003	CHNHCH	1H-Azirine
1004	H₂CCNH	Ethenimine
1005	H₂CNCH	methyleneaminomethylene
1006	HCCNH₂	Ethynamine
1007	HCNCH₂⁺	2H-Azirine cation
1008	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1009	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1010	NH₂CNH⁺	cyanamide, cn protonated
1011	NH₃CN⁺	cyanamide, amine protonated
1012	CH₂CHNH	vinylazine	²A^"	CS cis
1013	CH₂CHNH	vinylazine	²A^"	CS trans
1014	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1015	NHCHNH₂	aminomethanimine	¹A	C₁
1016	C₂H₅N	Aziridine	¹A^'	C₁
1017	CH₂CHNH₂	aminoethene	¹A	C₁
1018	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1019	CH₃CHNH	ethanimine	¹A^'	CS NH up
1020	CH₃CHNH	ethanimine	¹A^'	CS NH down
1021	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1022	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1023	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1024	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1025	CH₃CH₂NH₂	Ethylamine
1026	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1027	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1028	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1029	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1030	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1031	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1032	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1033	Li₂S	dilithium sulfide	¹A₁	C_2v
1034	Na₂O	disodium monoxide	¹Σ_g	Linear
1035	Na₂O	disodium monoxide	¹A₁	C_2v
1036	Na₂S	Sodium sulfide
1037	Na₂S	Sodium sulfide
1038	LiO₂	Lithium dioxide
1039	NaO₂	Sodium superoxide
1040	CCO	Dicarbon monoxide	³Σ	C_∞v
1041	CCO	Dicarbon monoxide	¹Π	C_∞v
1042	CNO^-	fulminate	¹Σ	C_∞v
1043	NCO	isocyanato radical	²Π	C_∞v
1044	NCO^-	cyanate	¹Σ	C_∞v
1045	SCN	thiocyanato radical	²Π	C_∞v
1046	SCN^-	thiocyanide anion	¹Σ	C_∞v
1047	BO₂	Boron dioxide	²A^'	D_∞h
1048	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1049	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1050	N₂O	Nitrous oxide	¹Σ	C_∞v
1051	N₂O^-	Nitrous oxide anion	²A^'	C_s
1052	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1053	NNS	Nitrogen sulfide	¹Σ	C_∞v
1054	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1055	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1056	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1057	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1058	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1059	OCS	Carbonyl sulfide	¹Σ	C_∞v
1060	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1061	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1062	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1063	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1064	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1065	TiO₂	Titanium dioxide	¹A₁	C_2v
1066	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1067	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1068	OCSe	Carbonyl selenide	¹Σ	C_∞v
1069	SCSe	Carbon sulfide selenide
1070	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1071	CSe₂	Carbon diselenide	¹A₁	D_∞h
1072	NO₂	Nitrogen dioxide	²A₁	C_2v
1073	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1074	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1075	NSO	sulfinyl amidogen
1076	PO₂	Phosphorus dioxide	²A₁	C_2v
1077	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1078	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1079	SNO	Nitrogen oxide sulfide
1080	AsO₂	Aresenic dioxide	²A₁	C_2v
1081	O₃	Ozone	¹A₁	C_s
1082	O₃^-	Ozone anion	²B₁	C_2v
1083	O₃⁺	Ozone cation	²A₁	C_2v
1084	SO₂	Sulfur dioxide	¹A₁	C_2v
1085	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1086	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1087	SSO	Disulfur monoxide	¹A^'	C_s
1088	S₃	Sulfur trimer	¹A₁	C_2v
1089	S₃	Sulfur trimer
1090	S₃^-	Sulfur trimer anion	²B₁	C_2v
1091	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1092	SeO₂	Selenium dioxide	¹A₁	C_2v
1093	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1094	HCCO	ketenyl radical	²Π	C_∞v
1095	HCCO	ketenyl radical	²A^"	C_s
1096	HCNO	fulminic acid	¹Σ	C_∞v
1097	HCNO	fulminic acid	¹A^'	C_s
1098	HNCO	Isocyanic acid	¹A^'	C_s
1099	HOCN	cyanic acid	¹A^'	C_s
1100	HNCS	Isothiocyanic acid
1101	HSCN	thiocyanic acid	¹A^'	C_s
1102	HCO₂^-	formate anion	¹A₁	C_2v
1103	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1104	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1105	HCOO	formate neutral radical	²A^'	C_s
1106	HOCO	Hydrocarboxyl radical	¹A^'	cis
1107	HOCO	Hydrocarboxyl radical	¹A^'	trans
1108	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1109	HNO₂	Nitrous acid	¹A^'	C_s
1110	HNO₂⁺	nitrous acid cation	²A^'	C_s
1111	O₃H⁺	protonated ozone	¹A^'	C_s
1112	O₃H⁺	protonated ozone
1113	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1114	C₂H₂O	Oxirene	¹A₁	C_2v
1115	CH₂CO	Ketene	¹A₁	C_2v
1116	CH₂CO⁺	Ketene cation	²B₁	C_2v
1117	HCCOH	ethynol	¹A^'	C_s
1118	CH₂CS	Thioketene
1119	Be(OH)₂	Beryllium hydroxide
1120	Be(OH)₂	Beryllium hydroxide
1121	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1122	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1123	NH₂NO	Nitrosamide	¹A	C₁
1124	CH₂O₂	Dioxirane	¹A₁	C_2v
1125	H₂COO	Dioxymethyl radical	²A^'	C_s
1126	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1127	HCOOH	Formic acid	¹A^'	C_s
1128	HCOOH	Formic acid
1129	H₂O₃	Hydrogen trioxide	¹A	C₂
1130	HSSSH	trisulfane	¹A	C₂
1131	HSSSH	trisulfane	¹A^'	C_s
1132	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1133	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1134	BH₃CO	Borane carbonyl	¹A₁	C_3v
1135	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1136	CH₂CHO	Vinyloxy radical	²A^"	C_s
1137	CH₂COH⁺	ketene, protonated
1138	CH₃CO	Acetyl radical	²A^'	C_s
1139	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1140	CH₂NOH	formaldoxime	¹A^'	C_s
1141	CH₃NO	nitrosomethane	¹A^'	C_s
1142	CHONH₂	formamide	¹A^'	Planar
1143	CHONH₂	formamide	¹A	Non-Planar
1144	CNOH₃	1,2-oxaziridine	¹A	C₁
1145	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1146	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1147	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1148	CHSNH₂	thioformamide
1149	NHCHSH	Methanimidothioic acid
1150	CH₂OOH	CH2OOH radical	²A	C₁
1151	CH₃OO	methylperoxy radical	²A^"	C_s
1152	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1153	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1154	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1155	C₂H₄O⁺	ethylene oxide cation
1156	CH₂CHOH	ethenol	¹A^'	C_s
1157	CH₃CHO	Acetaldehyde	¹A^'	C_s
1158	CH₃CHO⁺	acetaldehyde cation
1159	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1160	C₂H₄S	Thiirane	¹A₁	C_2v
1161	CH₂CHSH	Ethenethiol
1162	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1163	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1164	NH₂CHOH⁺	Formamide, O-protonated
1165	CH₂(OH)₂	methanediol	¹A	C₂
1166	CH₃OOH	Methyl peroxide	¹A	C₁
1167	CH₃SSH	Hydrogen methyl disulfide
1168	HSCH₂SH	Methanedithiol
1169	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1170	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1171	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1172	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1173	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1174	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1175	CH₃OCH₂	methoxymethyl radical	²A	C₁
1176	NH₂CH₂OH	aminomethanol
1177	CH₃CH₂OH	Ethanol	¹A^'	C_s
1178	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1179	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1180	CH₃CH₂SH	ethanethiol	¹A	C₁
1181	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1182	CH₃SCH₃⁺	dimethyl sulfide cation
1183	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1184	CuF₂	Copper difluoride	²Π_g	D_∞h
1185	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1186	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1187	FCN	Cyanogen fluoride	¹Σ	C_∞v
1188	ClCN	chlorocyanogen	¹Σ	C_∞v
1189	BrCN	Cyanogen bromide	¹Σ	C_∞v
1190	ICN	Cyanogen iodide	¹Σ	C_∞v
1191	FBO	Boron monofluoride monoxide
1192	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1193	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1194	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1195	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1196	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1197	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1198	BeBr₂	Beryllium bromide
1199	CaBr₂	Calcium dibromide
1200	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1201	FCO	Carbonyl fluoride	²A^'	C_s
1202	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1203	ClCO	carbonyl monochloride	²A^'	C_s
1204	BF₂	Boron difluoride radical	²A₁	C_2v
1205	FNO	Nitrosyl fluoride	¹A^'	C_s
1206	ClNO	Nitrosyl chloride	¹A^'	C_s
1207	FNS	Thionitrosyl fluoride	¹A^'	C_s
1208	FSN	Thiazyl fluoride	¹A^'	C_s
1209	OPCl	Phosphorus oxychloride
1210	BrNO	Nitrosyl bromide	¹A^'	C_s
1211	CF₂	Difluoromethylene	¹A₁	D_∞h
1212	CF₂	Difluoromethylene	³B₁	C_2v
1213	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1214	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1215	CFCl	chlorofluoromethylene	¹A^'	C_s
1216	SiF₂	Silicon difluoride	¹A₁	C_2v
1217	SiF₂	Silicon difluoride	³B₁	C_2v
1218	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1219	CCl₂	dichloromethylene	¹A₁	C_2v
1220	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1221	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1222	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1223	GeF₂	Germanium difluoride	¹A₁	C_2v
1224	GeCl₂	Germanium dichloride	¹A₁	C_2v
1225	CBr₂	dibromomethylene	¹A₁	C_2v
1226	CBr₂	dibromomethylene	³B₁	C_2v
1227	FOO	Dioxygen monofluoride radical	²A^"	C_s
1228	FOO⁺	Fluorine dioxide cation
1229	ClOO	chloroperoxy radical	²A^"	C_s
1230	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1231	OClO	Chlorine dioxide	²B₁	D_∞h
1232	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1233	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1234	ClSO	Sulfur chloride oxide	²A^"	C_s
1235	ClS₂	Sulfur chloride	²A^"	C_s
1236	BrOO	Bromine dioxide
1237	OBrO	Bromine dioxide radical	²B₁	C_2v
1238	NF₂	Difluoroamino radical	²B₁	C_2v
1239	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1240	PF₂	Phosphorus difluoride
1241	PF₂⁺	Phosphorus difluoride cation
1242	FClO	chlorosyl fluoride	¹A^'	C_s
1243	F₂O	Difluorine monoxide	¹A₁	C_2v
1244	ClOF	Chlorine hypofluorite	¹A^'	C_s
1245	SF₂	sulfur difluoride	¹A₁	C_2v
1246	SF₂^-	sulfur difluoride anion	²A^'	C_s
1247	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1248	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1249	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1250	SCl₂	Sulfur dichloride	¹A₁	C_2v
1251	SeF₂	Selenium difluoride
1252	BrOCl	Bromine hypochlorite	¹A^'	C_s
1253	SeCl₂	Selenium Dichloride
1254	SBr₂	Sulfur dibromide
1255	SeBr₂	Selenium dibromide
1256	BrOBr	Bromine oxide	¹A₁	C_2v
1257	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1258	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1259	Br₃^-	tribromide anion
1260	SFCl	Sulfur chloride fluoride
1261	HCCF	Fluoroacetylene	¹Σ	C_∞v
1262	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1263	HCCCl	Chloroacetylene	¹Σ	C_∞v
1264	HCCBr	bromoacetylene	¹Σ	C_∞v
1265	HFCO	formyl fluoride	¹A^'	C_s
1266	HFCO⁺	formyl fluoride cation	²A^'	C_s
1267	COHCl	Formyl chloride	¹A^'	C_s
1268	COHBr	Formyl bromide	¹A^'	C_s
1269	BHF₂	Difluoroborane	¹A₁	C_2v
1270	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1271	CHCl₂	dichloromethyl radical	²B₁	C_2v
1272	CHCl₂	dichloromethyl radical	²A^'	C_s
1273	CHF₂	difluoromethyl radical	²A	C_s
1274	CHF₂⁺	difluoromethyl cation
1275	CHFCl	Chlorofluoromethyl radical
1276	CHFCl⁺	Chlorofluoromethyl cation
1277	CHCl₂⁺	dichloromethyl cation
1278	CHBr₂	dibromomethyl radical
1279	HOClO	Chlorous acid	¹A	C₁
1280	NHF₂	difluoramine
1281	NHCl₂	dichloroamine
1282	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1283	CH₂FCl	fluorochloromethane	¹A^'	C_s
1284	SiH₂F₂	difluorosilane
1285	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1286	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1287	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1288	CH₂FI	fluoroiodomethane
1289	CH₂Br₂	dibromomethane	¹A₁	C_2v
1290	CH₂I₂	Diiodomethane
1291	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1292	CH₃MgBr	Methyl Magnesium Bromide
1293	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1294	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1295	C₂H₃Br	vinyl bromide	¹A^'	C_s
1296	CH₂FOH	fluoromethanol
1297	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1298	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1299	CHClCH₃	1-chloroethyl radical	²A	C₁
1300	C₂H₅F	fluoroethane	¹A^'	C_s
1301	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1302	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1303	C₂H₅I	Ethyl iodide
1304	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1305	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1306	C₄	Carbon tetramer	³Σ_g	D_∞h
1307	C₄	Carbon tetramer
1308	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1309	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1310	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1311	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1312	C₄H₄	cyclobutadiene	¹A_g	D_2h
1313	C₄H₄	Tetrahedrane
1314	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1315	C₄H₆	1-Methylcyclopropene	¹A	C₁
1316	C₄H₆	Cyclobutene	¹A₁	C_2v
1317	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1318	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1319	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1320	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1321	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1322	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1323	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1324	C₄H₈	methylcyclopropane	¹A^'	C_s
1325	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1326	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1327	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1328	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1329	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1330	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1331	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1332	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1333	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1334	Li₃N	trilithium nitride	¹A^'	D_3h
1335	Li₃N	trilithium nitride	¹A₁	C_3v
1336	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1337	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1338	P₄	Phosphorus tetramer	¹A₁	T_d
1339	As₄	Arsenic tetramer	¹A₁	T_d
1340	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1341	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1342	H₂CNCN	cyanamide, methylene
1343	HNCCNH	Ethenediimine
1344	C₃H₃N	acrylonitrile	¹A^'	C_s
1345	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1346	CH₃N₃	methyl azide	¹A^'	C_s
1347	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1348	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1349	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1350	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1351	CH₅N₃	Guanidine	¹A	C₁
1352	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1353	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1354	H₂NCHCHNH₂	diaminoethylene
1355	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1356	CH₆N₃⁺	guanidinium	¹A₁	D₃
1357	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1358	CH₇N₃	triaminomethane
1359	C₄H₈	cyclobutane	¹A₁	D_2d
1360	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1361	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1362	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1363	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1364	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1365	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1366	N(SiH₃)₃	trisilylamine
1367	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1368	(CH₃)₃NH⁺	protonated trimethyl amine
1369	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1370	Na₂O₂	disodium dioxide
1371	K₂O₂	dipotassium dioxide
1372	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1373	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1374	ONNO	NO dimer	¹A_g	trans C2H
1375	ONNO	NO dimer	¹A₁	cis C2V
1376	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1377	CO₃^--	carbonate	¹A₁^'	D_3h
1378	CS₃^--	Carbonotrithioate
1379	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1380	NO₃^-	nitrate anion	¹A₁^'	D_3h
1381	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1382	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1383	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1384	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1385	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1386	SO₃^--	Sulfate dianion
1387	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1388	SeO₃	selenium trioxide	¹A₁^'	D_3h
1389	S₄	Sulfur tetramer
1390	S₄	Sulfur tetramer
1391	S₄	Sulfur tetramer
1392	HCO₃^-	bicarbonate anion
1393	HNO₃	Nitric acid	¹A^'	C_s
1394	HSO₃	Hydroxysulfonyl radical	²A	C₁
1395	NH₂NO₂	nitramide	¹A^'	C_s
1396	C₃H₂O	Propadienal
1397	C₃H₂O	Propadienal
1398	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1399	H₂CO₃	Carbonic acid	¹A₁	C_2v
1400	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1401	H₂SO₃	Sulfurous acid	¹A^'	C_s
1402	C₂H₃NO	Nitrosoethylene
1403	CH₃NCO	methylisocyante
1404	HOCH₂CN	cyanomethanol
1405	CH₃COO^-	acetate anion	¹A^'	eclipsed
1406	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1407	CH₃ONO	Methyl nitrite	¹A^'	C₁
1408	NH₂COOH	Carbamic acid	¹A^'	C_s
1409	NH₂COOH	Carbamic acid	¹A	C₁
1410	H₃BO₃	Boric acid	¹A^'	C_3h
1411	H₃AlO₃	Aluminum hydroxide
1412	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1413	C₃H₄O	allenol	¹A^'	C_s
1414	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1415	CH₂CHCHO	Acrolein	¹A^'	C_s
1416	CH₂CHCHO	Acrolein
1417	NH₂CONH₂	Urea	¹A	C₂
1418	NH₂CONH₂	Urea	¹A^'	C_s
1419	NH₂CONH₂	Urea	¹A₁	C_2v
1420	NH₂CSNH₂	Thiourea	¹A	C₂
1421	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1422	CH₃COOH	Acetic acid	¹A^'	C_s
1423	CH₃OCHO	methyl formate	¹A^'	C_s
1424	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1425	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1426	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1427	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1428	CH₂C(OH)NH₂	1-amino vinyl alchohol
1429	CH₃C(OH)=NH	Ethaninidic acid
1430	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1431	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1432	CH₃CONH₂	Acetamide	¹A^'	C₁
1433	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1434	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1435	CH₃CSNH₂	Ethanethioamide
1436	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1437	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1438	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1439	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1440	C₃H₅OH	Cyclopropanol	¹A	C₁
1441	C₃H₆O	2-Propen-1-ol	¹A	C₁
1442	C₃H₆O	Acetone enol	¹A^'	C_s
1443	C₃H₆O	Oxetane	¹A₁	C_2v
1444	C₃H₆O	Oxetane	¹A^'	C_s
1445	C₃H₆O	Propylene oxide	¹A	C₁
1446	CH₃CH₂CHO	Propanal	¹A^'	C_s
1447	CH₃COCH₃	Acetone	¹A₁	C_2v
1448	CH₃COCH₃^-	acetone anion	²A^'	C_s
1449	C₃H₆S	Thietane	¹A^'	C_s
1450	C₃H₆S	Thiirane, methyl-	¹A	C₁
1451	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1452	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1453	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1454	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1455	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1456	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1457	C₃H₇OH	1-Propanol	¹A^'	C_s
1458	C₃H₇OH	1-Propanol
1459	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1460	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1461	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1462	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1463	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1464	Li₂F₂	Lithium fluoride dimer
1465	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1466	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1467	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1468	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1469	FNO₂	Nitryl fluoride	¹A₁	C_2v
1470	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1471	ClNO₂	Nitryl chloride	¹A₁	C_2v
1472	ClONO	chlorine nitrite	¹A^'	CS cis
1473	BrONO	Bromine nitrite	¹A^'	CS trans
1474	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1475	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1476	CF₂O	Carbonic difluoride	¹A₁	C_2v
1477	CF₂O⁺	Carbonic difluoride cation
1478	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1479	CCl₂O	Phosgene	¹A₁	C_2v
1480	Cl₂CS	Thiophosgene	¹A₁	C_2v
1481	COBr₂	Carbonic dibromide	¹A₁	C_2v
1482	BF₃	Borane, trifluoro-	¹A^'	D_3h
1483	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1484	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1485	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1486	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1487	BF₃⁺	boron trifluoride cation
1488	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1489	BClF₂	Chlorodifluoroborane
1490	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1491	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1492	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1493	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1494	BCl₃⁺	Boron Trichloride cation
1495	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1496	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1497	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1498	BBr₃	Boron tribromide	¹A₁^'	D_3h
1499	ClO₃^-	chlorate anion	¹A₁	C_3v
1500	CF₃	Trifluoromethyl radical	²A₁	C_3v
1501	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1502	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1503	CF₂Cl	difluorochloromethyl radical
1504	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1505	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1506	CFCl₂	dichlorofluoromethyl radical
1507	CCl₃	Trichloromethyl radical	²A₁	C₃
1508	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1509	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1510	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1511	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1512	CBr₃	tribromomethyl radical
1513	FOOF	Perfluoroperoxide	¹A	C₂
1514	ClO₂F	Chloryl fluoride	¹A^'	C_s
1515	F₂SO	Thionyl Fluoride	¹A^'	C_s
1516	ClOOCl	Dichlorine dioxide	¹A	C₂
1517	FSSF	Difluorodisulfane	¹A	C₂
1518	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1519	SOCl₂	thionyl chloride	¹A^'	C_s
1520	SSCl₂	Thiothionyl chloride
1521	SeOCl₂	selenium oxychloride	¹A^'	C_s
1522	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1523	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1524	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1525	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1526	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1527	NCl₃	nitrogen trichloride	¹A₁	C_3v
1528	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1529	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1530	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1531	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1532	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1533	NI₃	Nitrogen triiodide
1534	PI₃	Phosphorus triiodide
1535	ClSSCl	Disulfur dichloride	¹A	C₂
1536	SF₃	Sulfur trifluoride	²A^'	C_s
1537	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1538	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1539	BrF₃	Bromine trifluoride	¹A₁	C_2v
1540	HClO₃	Chloric Acid	¹A^'	C_s
1541	HClO₃	Chloric Acid	¹A	C₁
1542	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1543	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1544	SiHF₃	trifluorosilane
1545	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1546	CDCl₃	trichloromethane-d	¹A₁	C_3v
1547	CHCl₃	Chloroform	¹A₁	C_3v
1548	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1549	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1550	CHFClBr	fluorochlorobromomethane	¹A	C₁
1551	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1552	CHBr₂F	dibromofluoromethane
1553	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1554	CHBr₃	bromoform	¹A₁	C_3v
1555	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1556	AsF₃H⁺	Arsenic trifluoride, protonated
1557	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1558	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1559	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1560	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1561	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1562	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1563	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1564	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1565	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1566	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1567	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1568	CH₃COF	Acetyl fluoride	¹A^'	NULL
1569	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1570	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1571	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1572	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1573	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1574	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1575	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1576	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1577	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1578	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1579	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1580	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1581	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1582	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1583	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1584	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1585	CH₂CHCH₂F	Allyl Fluoride
1586	CH₂CHCH₂F	Allyl Fluoride
1587	CH₃CHCHF	trans-1-Fluoro-1-propene
1588	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1589	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1590	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1591	CH₂FCH₂OH	2-fluoroethanol
1592	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1593	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1594	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1595	CH₂FCH₂CH₃	1-Fluoropropane
1596	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1597	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1598	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1599	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1600	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1601	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1602	B₅H₉	pentaborane9
1603	C₅H₄	pentatetraene
1604	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1605	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1606	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1607	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1608	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1609	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1610	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1611	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1612	C₅H₆	Propellane	¹A₁	D_3h
1613	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1614	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1615	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1616	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1617	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1618	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1619	C₅H₈	1,4-Pentadiene	¹A	C₂
1620	C₅H₈	1-pentyne	¹A^'	C_s
1621	C₅H₈	2,3-Pentadiene	¹A	C₁
1622	C₅H₈	Bicyclo[1.1.1]pentane
1623	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1624	C₅H₈	Cyclopentene	¹A^'	C_s
1625	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1626	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1627	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1628	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1629	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1630	C₅H₁₀	Cyclopentane	¹A	C₁
1631	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1632	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1633	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1634	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1635	C₅H₁₂	Pentane	¹A₁	C_2v
1636	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1637	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1638	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1639	C₃H₂N₂	Malononitrile	¹A₁	C_s
1640	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1641	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1642	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1643	C₄H₄N	pyrrolide radical	²A₂	C_2v
1644	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1645	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1646	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1647	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1648	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1649	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1650	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1651	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1652	C₄H₅N	Pyrrole	¹A₁	C_2v
1653	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1654	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1655	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1656	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1657	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1658	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1659	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1660	C₅H₈	Spiropentane	¹A₁	D_2d
1661	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1662	C₄H₉N	Pyrrolidine	¹A^'	C_s
1663	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1664	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1665	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1666	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1667	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1668	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1669	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1670	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1671	B₂O₃	diboron trioxide
1672	B₂O₃	diboron trioxide
1673	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1674	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1675	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1676	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1677	PO₄^---	phosphate	¹A₁	T_d
1678	SO₄^--	sulfate	¹A₁	T_d
1679	HOONO₂	peroxy nitric acid	¹A	C₁
1680	HSO₄^-	bisulfate anion	¹A^'	C_s
1681	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1682	CHOCOOH	oxo acetic acid	¹A^'	C_s
1683	CHOOCHO	diformyl ether
1684	H₂SO₄	Sulfuric acid	¹A	C₁
1685	H₂SeO₄	Selenic acid	¹A	C₂
1686	C₃H₃NO	Isoxazole	¹A^'	C_s
1687	C₃H₃NO	Oxazole	¹A^'	C_s
1688	C₃H₃NS	Thiazole
1689	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1690	H₃PO₄	Phosphoric Acid	¹A	C₃
1691	C₄H₄O	Furan	¹A₁	C₂
1692	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1693	C₄H₄S	Thiophene	¹A₁	C_2v
1694	C₄H₄Se	selenophene
1695	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1696	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1697	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1698	C₃H₄O₂	propanedial	¹A	C₁
1699	C₃H₄O₂	propenalol	¹A^'	C_s
1700	HOCHCCHOH	allenediol	¹A	C₂
1701	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1702	C₂H₄O₃	trioxolane124	¹A	C₂
1703	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1704	CH₂CHCONH₂	Acrylamide	¹A	C_s
1705	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1706	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1707	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1708	H₂NCH₂COOH	Glycine	¹A^'	C_s
1709	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1710	C₄H₆O	cis-2-butenal	¹A	C_s
1711	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1712	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1713	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1714	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1715	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1716	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1717	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1718	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1719	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1720	CH₂CHSCHCH₂	Divinyl sulfide
1721	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1722	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1723	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1724	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1725	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1726	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1727	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1728	C₃H₇NO	dimethylformamide	¹A^'	C_s
1729	C₃H₇NO	Propanamide	¹A^'	C₁
1730	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1731	C₄H₈O	Cyclobutanol	¹A^'	C₁
1732	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1733	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1734	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1735	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1736	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1737	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1738	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1739	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1740	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1741	C₃H₈O₂	Propylene glycol	¹A	C₁
1742	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1743	C₄H₁₀O	1-Butanol	¹A^'	C_s
1744	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1745	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1746	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1747	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1748	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1749	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1750	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1751	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1752	C₄H₉SH	1-Butanethiol
1753	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1754	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1755	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1756	FNO₃	Fluorine nitrate	¹A^'	C_s
1757	ClONO₂	Chlorine nitrate	¹A^'	C_s
1758	BrONO₂	Bromine nitrate	¹A^'	C_s
1759	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1760	ClO₄^-	perchlorate anion	¹A₁	T_d
1761	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1762	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1763	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1764	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1765	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1766	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1767	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1768	CF₄	Carbon tetrafluoride	¹A₁	T_d
1769	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1770	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1771	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1772	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1773	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1774	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1775	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1776	CCl₄	Carbon tetrachloride	¹A₁	T_d
1777	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1778	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1779	CBrCl₂F	bromodichlorofluoromethane
1780	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1781	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1782	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1783	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1784	CBr₂ClF	dibromochlorofluoromethane
1785	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1786	CCl₃I	trichloroiodomethane
1787	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1788	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1789	CBr₄	Carbon tetrabromide	¹A₁	T_d
1790	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1791	GeBr₄	Germanium tetrabromide
1792	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1793	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1794	SeF₄	Selenium tetrafluoride
1795	SCl₄	Sulfur tetrachloride
1796	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1797	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1798	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1799	HClO₄	perchloric acid	¹A	C_s
1800	HSO₃F	Fluorosulfonic acid	¹A	C₁
1801	CF₃OH	trifluoromethanol	¹A^'	C_s
1802	CH₂ClCCCl	1,3-dichloropropyne
1803	CHCl₂CCH	3,3-dichloropropyne
1804	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1805	CHCl₂CHO	dichloroacetaldehyde
1806	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1807	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1808	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1809	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1810	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1811	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1812	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1813	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1814	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1815	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1816	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1817	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1818	CH₂FCH₂CH₂F	1,3-difluoropropane
1819	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1820	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1821	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1822	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1823	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1824	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1825	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1826	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1827	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1828	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1829	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1830	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1831	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1832	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1833	C₂H₂N₂O	Furazan
1834	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1835	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1836	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1837	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1838	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1839	C₆H₄	Benzyne	¹A₁	C_2v
1840	C₆H₅	phenyl	²A₁	C_2v
1841	C₆H₅^-	phenyl anion	¹A₁	C_2v
1842	C₆H₆	Prismane
1843	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1844	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1845	C₆H₆	Benzene	¹A_1g	D_6h
1846	C₆H₆	Benzvalene	¹A₁	C_2v
1847	C₆H₆	Dewar Benzene
1848	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1849	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1850	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1851	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1852	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1853	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1854	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1855	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1856	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1857	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1858	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1859	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1860	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1861	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1862	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1863	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1864	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1865	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1866	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1867	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1868	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1869	C₆H₁₀	2-Hexyne	¹A^'	C₁
1870	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1871	C₆H₁₀	cyclohexene	¹A	C₂
1872	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1873	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1874	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1875	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1876	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1877	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1878	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1879	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1880	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1881	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1882	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1883	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1884	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1885	C₆H₁₂	Cyclohexane	¹A	twist boat
1886	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1887	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1888	C₆H₁₂	hex-1-ene	¹A^'	C_s
1889	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1890	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1891	C₆H₁₄	Hexane	¹A_g	C_2h
1892	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1893	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1894	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1895	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1896	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1897	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1898	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1899	CH₃N₅	5-Aminotetrazole	¹A	C₁
1900	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1901	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1902	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1903	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1904	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1905	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1906	C₅H₅N	Pyridine	¹A₁	C_2v
1907	B₃N₃H₆	borazine	¹A₁^'	D_3h
1908	C₆H₆	Fulvene	¹A₁	C_2v
1909	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1910	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1911	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1912	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1913	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1914	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1915	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1916	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1917	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1918	C₅H₉N	Pentanenitrile	¹A^'	C_s
1919	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1920	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1921	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1922	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1923	C₅H₁₁N	Piperidine	¹A^'	NH axial
1924	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1925	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1926	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1927	C₂O₄^--	oxalate anion	¹A₁	D_2d
1928	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1929	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1930	C₃H₂O₃	vinylene carbonate
1931	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1932	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1933	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1934	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1935	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1936	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1937	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1938	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1939	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1940	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1941	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1942	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1943	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1944	C₄H₅NS	4-Methylthiazole	¹A	C₁
1945	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1946	C₅H₆O	2H-Pyran
1947	C₅H₆O	2-methylfuran	¹A^'	C_s
1948	C₅H₆O	3-Methylfuran	¹A^'	C_s
1949	C₅H₆O	Pentadienal
1950	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1951	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1952	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1953	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1954	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1955	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1956	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1957	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1958	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1959	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1960	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1961	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1962	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1963	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1964	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1965	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1966	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1967	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1968	C₄H₇NO	Methacrylamide	¹A	C₁
1969	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1970	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1971	C₃H₇ONO	Propyl nitrite	¹A	C₁
1972	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1973	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1974	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1975	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1976	NH₂COOC₂H₅	Urethane	¹A	C₁
1977	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1978	C₅H₈O	Cyclopentanone	¹A	C₂
1979	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1980	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1981	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1982	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1983	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1984	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1985	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1986	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1987	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1988	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1989	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1990	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1991	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1992	C₄H₉NO	Butanamide	¹A	C₁
1993	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1994	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1995	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1996	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1997	C₅H₁₀O	2-Pentanone	¹A	C₁
1998	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1999	C₅H₁₀O	Cyclopentanol	¹A	C₁
2000	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2001	C₅H₁₀O	Pentanal	¹A^'	C₁
2002	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2003	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2004	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2005	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2006	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2007	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2008	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2009	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2010	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2011	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2012	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2013	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2014	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2015	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2016	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2017	C₅H₁₂O	2-Pentanol	¹A	C₁
2018	C₅H₁₂O	3-Pentanol	¹A	C₁
2019	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2020	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2021	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2022	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2023	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2024	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2025	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2026	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2027	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2028	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2029	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2030	C₄F₂	difluorobutadiyne
2031	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2032	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2033	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2034	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2035	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2036	C₂ClF₃	Ethene, chlorotrifluoro-
2037	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2038	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2039	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2040	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2041	C₂Br₄	tetrabromoethene
2042	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2043	SiF₅^-	silicon pentafluoride anion
2044	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2045	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2046	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2047	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2048	SF₅	Sulfur pentafluoride	²A₁	C_4v
2049	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2050	BrF₅	bromine pentafluoride	¹A₁	C_4v
2051	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2052	IF₅	pentafluoroiodine
2053	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2054	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2055	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2056	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2057	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2058	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2059	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2060	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2061	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2062	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2063	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2064	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2065	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2066	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2067	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2068	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2069	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2070	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2071	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2072	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2073	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2074	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2075	C₄H₈O₂	Butanoic acid	¹A	C₁
2076	C₆H₅CH₂	benzyl radical	²B₁	C_s
2077	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2078	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2079	C₆H₅CH₃	toluene	¹A^'	C_s
2080	C₇H₈	Norbornadiene	¹A₁	C_2v
2081	C₇H₁₂	Norbornane	¹A₁	C_2v
2082	C₇H₁₄	cycloheptane	¹A	C₂
2083	C₇H₁₆	2-methylhexane	¹A	C₁
2084	C₇H₁₆	3-methylhexane	¹A	C₁
2085	C₇H₁₆	heptane	¹A₁	C_2v
2086	CH(CN)₃	tricyanomethane
2087	HN=C=C(CN)₂	Dicyanoketenimine
2088	C₆H₁₃N	cyclohexanamine	¹A	C₁
2089	C₆H₁₅N	triethylamine	¹A	C₃
2090	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2091	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2092	C₅H₄O₂	furfural	¹A^'	OCCO cis
2093	C₅H₄O₂	furfural	¹A^'	OCCO trans
2094	C₆H₅OH	phenol	¹A^'	C_s
2095	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2096	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2097	C₅H₈O₂	Acetylacetone	¹A	C₂
2098	C₇H₁₀	Norbornene
2099	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2100	C₆H₁₂O	Oxepane
2101	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2102	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2103	F₂CCCF₂	tetrafluoroallene
2104	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2105	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2106	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2107	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2108	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2109	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2110	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2111	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2112	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2113	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2114	C₆H₅Br	bromobenzene	¹A₁	C_2v
2115	C₈H₆	Calicene	¹A₁	C_2v
2116	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2117	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2118	C₈H₆	Pentalene	¹A_g	C_2h
2119	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2120	C₈H₈	cubane	¹A_1G	O_h
2121	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2122	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2123	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2124	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2125	C₈H₁₆	cyclooctane	¹A₁	D_4d
2126	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2127	C₈H₁₈	Octane	¹A_G	C_2h
2128	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2129	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2130	S₄N₄	Tetrasulfur tetranitride
2131	S₈	Octasulfur	¹A₁	D_4d
2132	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2133	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2134	C₆H₅OCH₃	Anisole	¹A^'	C_s
2135	C₅H₉NO₂	Proline	¹A	C₁
2136	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2137	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2138	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2139	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2140	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2141	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2142	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2143	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2144	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2145	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2146	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2147	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2148	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2149	C₆H₄Cl₂	1,4-dichlorobenzene
2150	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2151	C₉H₈	Indene	¹A^'	C_s
2152	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2153	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2154	C₉H₂₀	Nonane	¹A₁	C_2v
2155	C(CN)₄	tetracyanomethane	¹A₁	T_d
2156	C₅H₄N₄	purine	¹A	C_s
2157	C₈H₇N	Indole	¹A^'	C_s
2158	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2159	C₆H₅COOH	benzoic acid	¹A^'	C_s
2160	CH₃COC₆H₅	acetophenone	¹A	C₁
2161	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2162	C₃F₆	hexafluoropropene
2163	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2164	C₈H₁₈O	1-Octanol
2165	C₁₀H₈	Azulene	¹A₁	C_2v
2166	C₁₀H₈	naphthalene	¹A_g	D_2h
2167	C₁₀H₁₀	bullvalene
2168	C₁₀H₁₆	adamantane	¹A₁	T_d
2169	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2170	C₁₀H₂₂	Decane	¹A_G	C_2h
2171	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2172	C₄F₆	perfluorobutadiene	¹A	C₂
2173	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2174	C₃F₈	perfluoropropane	¹A₁	C_2v
2175	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2176	C₁₂H₈	biphenylene	¹A_g	D_2h
2177	C₁₂H₁₀	biphenyl	¹A	D₂
2178	C₁₂H₁₀	Heptalene	¹A	C₂
2179	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2180	S₂F₁₀	disulphur decafluoride
2181	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2182	C₁₄H₁₄	Bibenzyl	¹A	C₂
2183	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2184	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2185	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2186	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2187	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2188	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 anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	Fe	Iron atom	fe
24	Xe	Xenon atom	xe
25	XeH⁺	Xenon, protonated	xeh+
26	Co	Cobalt atom	cobalt
27	Ni	Nickel atom	ni
28	Li₂⁺	lithium diatomic cation	li2+
29	TiN	Titanium mononitride	tin
30	SbN	Antimony nitride	sbn
31	TeO	Tellurium monoxide	teo
32	Te₂	Tellurium diatomic	te2
33	H₂ONH₃	Water Ammonia Dimer	h2onh3
34	KI	Potassium Iodide	ki
35	ZnF^-	Zinc monofluoride anion	znf-
36	ZnF⁺	Zinc monofluoride cation	znf+
37	AlI	Aluminum monoiodide	ali
38	SbF	Antimony monofluoride	sbf
39	SbCl	Antimony monochloride	sbcl
40	IO	Iodine monoxide	io
41	HOI	Hypoiodous acid	hoi
42	FHF	Hydrogen difluoride	fhf
43	SiH₃I	Silyl Iodide	sih3i
44	C₃H₃⁺	cyclopropenyl cation	cpr+
45	CuCN	Copper cyanide	cucn
46	HCNN	diazomethyl radical	hcnn
47	NH₂BHNH₂	diaminoborane	nh2bhnh2
48	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
49	SCTe	Carbon sulfide Telluride	scte
50	TeO₂	Tellurium Dioxide	teo2
51	CS₂H⁺	Carbon disulfide, protonated	cs2h+
52	HNNO	nitrosoazane	hnno
53	CH₃CO^-	Acetyl anion	ch3co-
54	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
55	H₂OH₂CO	water formaldehyde dimer	h2oh2co
56	CH₃OHH₂O	methanol water dimer	ch3ohh2o
57	H₂OCH₃OH	water methanol dimer	h2och3oh
58	INO	Nitrosyl iodide	ino
59	I₃^-	triiodide	i3-
60	CH₂ClI	chloroiodomethane	ch2cli
61	CH₂BrI	bromoiodomethane	ch2bri
62	CH₂CHF⁺	fluoroethene cation	ch2chf+
63	C₂H₃I	Vinyl iodide	c2h3i
64	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
65	XeF₂	Xenon difluoride	xef2
66	B(CH₃)₃	trimethylborane	bme3
67	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
68	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
69	SiH(CH₃)₃	trimethylsilane	trimsi
70	C₃H₇N	Azetidine	azet
71	Li₂O₂	dilithium dioxide	li2o2
72	CO₃	Carbon trioxide	co3
73	TeO₃	Tellurium trioxide	teo3
74	C₂H₂CO	cyclopropenone	c2h2co
75	HCCCHO	2-propynal	hcccho
76	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
77	H₂CS₃	thiocarbonic acid	h2cs3
78	C₃H₄O	2-Propyn-1-ol	c107197
79	C₃H₄O	Methylketene	c6004440
80	NH₂CONH₂⁺	Urea cation	urea+
81	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
82	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
83	HCOOHH₂O	Formic acid water dimer	hcoohh2o
84	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
85	CH₃SOCH₃	Dimethyl sulfoxide	dmso
86	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
87	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
88	Na₂F₂	Sodium Fluoride Dimer	na2f2
89	AlBr₃	Aluminum Bromide	albr3
90	ClO₃	Chlorine trioxide	clo3
91	BrO₃^-	Bromate anion	bro3-
92	SbF₃	Antimony Trifluoride	sbf3
93	SbCl₃	Antimony Trichloride	sbcl3
94	AsBr₃	Arsenic tribromide	asbr3
95	IF₃	iodone trifluoride	if3
96	CHF₂I	difluoroiodomethane	chf2i
97	CHFClI	fluorochloroiodomethane	chfcli
98	CHCl₂I	dichloroiodomethane	chcl2i
99	CHI₃	Iodoform	chi3
100	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
101	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
102	CH₂CFCH₃	2-fluoropropene	2fpro
103	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
104	C₅H₇	1,3-pentadienyl radical	pdyl
105	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
106	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
107	C₂H₃N₃	1H-1,2,4-Triazole	c288880
108	C₄H₅N	2H-pyrrole	pyrrole2
109	C₄H₅N	3H-pyrrole	pyrrole3
110	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
111	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
112	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
113	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
114	C₄H₄O⁺	Furan cation	furan+
115	C₄H₈O	Furan, tetrahydro-	thf
116	C₄H₁₀O⁺	1-Butanol cation	butanol1+
117	CCl₄⁺	Carbon tetrachloride cation	ccl4+
118	CFClBrI	fluorochlorobromoiodomethane	cfclbri
119	CF₂I₂	difluorodiiodomethane	cf2i2
120	CCl₂I₂	dichlorodiiodomethane	ccl2i2
121	CBr₃I	tribromoiododmethane	cbr3i
122	CI₄	tetraiodomethane	ci4
123	SiI₄	silicon tetraiodide	sii4
124	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
125	CHClCCHCl	1,3-dichloroallene	chclcchcl
126	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
127	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
128	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
129	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
130	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
131	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
132	C₄H₉F	1-fluorobutane	butaf1
133	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
134	XeF₄	Xenon tetrafluoride	xef4
135	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
136	C₆H₆⁺	Benzene cation	c6h6+
137	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
138	C₆H₁₀	1-Hexyne	hexyne1
139	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
140	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
141	C₆H₁₂	3-methylenepentane	c760214
142	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
143	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
144	C₄H₄N₂	Succinonitrile	c110612
145	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
146	C₅H₅N	E-2,4-pentadienenitrile	bdcn
147	Li₂CO₃	Lithium Carbonate	li2co3
148	C₄H₄O₂	2(5H)-Furanone	furanone
149	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
150	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
151	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
152	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
153	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
154	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
155	C₅H₁₂S	1-Pentanethiol	c110667
156	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
157	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
158	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
159	C₂FCl₃	fluorotrichloroethene	c2fcl3
160	SbCl₅	Antimony pentachloride	sbcl5
161	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
162	C₇H₈	cycloheptatriene	cht
163	C₇H₈	Quadricyclane	qucy
164	C₆H₇N	2-Methylpyridine	mp
165	C₆H₅NH₂	aniline	aniline
166	C₆H₁₃N	2-Methylpiperidine	pip2m
167	N₂O₅	Dinitrogen pentoxide	n2o5
168	C₆H₅O	phenoxy radical	phenoxy
169	C₅H₅NO	2(1H)-Pyridinone	c72762006
170	C₅H₅NO	2(3H)-Pyridinone	c9000048
171	C₅H₅NO	2(5H)-Pyridinone	c9000037
172	C₅H₅NO	2-Pyridinol	c109104
173	C₅H₅NO	3(2H)-Pyridinone	c9000004
174	C₅H₅NO	3(4H)-Pyridinone	c9000026
175	C₅H₅NO	3(6H)-Pyridinone	c9000015
176	C₅H₅NO	3-Pyridinol	c109002
177	C₅H₅NO	4(1H)-Pryidinone	c9000060
178	C₅H₅NO	4(3H)-Pryidinone	c9000059
179	C₅H₅NO	4-Pyridinol	c626642
180	C₆H₆O	2,4-Cyclohexadienone	c24599573
181	C₆H₅SH	Benzenethiol	phsh
182	C₄H₈O₂S	Sulfolane	sulfolane
183	CH(C₂H₃)₃	trivinyl methane	tvm
184	C₆H₁₂O	hexanal	c6h12o
185	CF₃COCl	trifluoroacetyl chloride	cf3cocl
186	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
187	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
188	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
189	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
190	CH₃C₆H₄CH₃	meta-xylene	mxylene
191	CH₃C₆H₄CH₃	paraxylene	pxylene
192	C₄O₄^--	squarate dianion	c4o4--
193	C₄H₄N₂O₂	Uracil	uracil
194	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
195	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
196	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
197	IF₇	Iodine heptafluoride	if7
198	C₆H₄F₂	metadifluorobenzene	mdfb
199	C₆H₅NO₂	Nitrobenzene	c6h5no2
200	C₆N₄^-	tetracyanoethylene anion	tcne-
201	Fe(CO)₅	Iron pentacarbonyl	ipc
202	Fe(C₅H₅)₂	ferrocene	fecp2
203	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
204	C₁₂H₈	Acenaphthylene	acenaph
205	C₆F₆	hexafluorobenzene	c6f6
206	C₁₃H₁₀	Fluorene	fluorene
207	C₁₄H₁₀	Phenanthrene	phenanthrene
208	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