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

List of which calculations are completed at mPW1PW91 /6-311G*

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH^-	sodium hydride anion	²Σ	C_∞v
33	NaH⁺	sodium hydride cation	²Σ	C_∞v
34	KH	Potassium hydride	¹Σ	C_∞v
35	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
36	CuH	Copper monohydride	¹Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹A₁	C_2v
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 anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	AsH₄⁺	Arsonium
210	NH₄	Ammonium radical
211	NH₄⁺	ammonium cation	¹A₁	T_d
212	PH₄	Phosphoranyl radical
213	PH₄⁺	phosphonium cation
214	O	Oxygen atom	³S	K_h
215	O^-	Oxygen atom anion	²P	K_h
216	O⁺	Oxygen atom cation	⁴S	K_h
217	S	Sulfur atom	³P	K_h
218	S	Sulfur atom
219	S^-	Sulfur atom anion	²P	K_h
220	S⁺	Sulfur atom cation	⁴S	K_h
221	Se	Selenium atom	³P	K_h
222	Se^-	Selenium atom anion	²P	K_h
223	Se⁺	Selenium atom cation	⁴S	K_h
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH	Chromium hydride	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	I	Iodine atom	²P	K_h
266	DF	Hydrofluoric acid-d	¹Σ	C_∞v
267	HF	Hydrogen fluoride	¹Σ	C_∞v
268	HF^-	hydrogen fluoride anion	²Σ	C_∞v
269	HF⁺	hydrogen fluoride cation	²Π	C_∞v
270	DCl	Hydrochloric acid-d	¹Σ	C_∞v
271	HCl	Hydrogen chloride	¹Σ	C_∞v
272	HCl^-	hydrogen chloride anion	²Σ	C_∞v
273	HCl⁺	hydrogen chloride cation	²Π	C_∞v
274	HBr	hydrogen bromide	¹Σ	C_∞v
275	HBr^-	hydrogen bromide anion	²Σ	C_∞v
276	HBr⁺	hydrogen bromide cation	²Π	C_∞v
277	HI	Hydrogen iodide	¹Σ	C_∞v
278	HI⁺	Hydrogen iodide cation
279	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
280	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
281	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
282	H₂I⁺	Iodonium
283	Ne	Neon atom	¹S	K_h
284	Ne	Neon atom
285	Ne^-	Neon atom anion	²S	K_h
286	Ne⁺	Neon atom cation	²P	K_h
287	Ar	Argon atom	¹S	K_h
288	Ar^-	Argon atom anion	²S	K_h
289	Ar⁺	Argon atom cation	²P	K_h
290	Kr	Krypton atom	¹S	K_h
291	Kr⁺	Krypton cation	²P	K_h
292	HeLi⁺	Helium Lithium cation
293	NeH	neon hydrogen	²Σ	C_∞v
294	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
295	ArH⁺	Argon hydride cation	¹Σ	C_∞v
296	KrH⁺	Protonated Krypton	¹Σ	C_∞v
297	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
298	Li₂	Lithium diatomic	¹Σ_g	D_∞v
299	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
300	Li₂⁺	lithium diatomic cation	²Σ_g	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	LiBe	Lithium Beryllium	²Σ	C_∞v
312	LiMg	Lithium magnesium	²Σ	C_∞v
313	NaBe	Sodium Beryllium	²Σ	C_∞v
314	NaMg	Sodium Magnesium	²Σ	C_∞v
315	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
316	Be₂	Beryllium diatomic	³Π_g	D_∞h
317	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
318	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
319	BeMg	Beryllium Magnesium	¹Σ	C_∞v
320	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
321	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
322	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
323	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
324	LiB	Lithium boride	³Π	C_∞v
325	LiAl	Lithium Aluminum
326	NaAl	Sodium aluminum	¹Σ	C_∞v
327	BeB	Beryllium monoboride	²Π	C_∞v
328	B₂	Boron diatomic	³Σ_g	D_∞h
329	B₂	Boron diatomic	¹Σ_g	D_∞h
330	B₂	Boron diatomic	⁵Σ_u	D_∞h
331	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
332	B₂⁺	Boron diatomic cation	²Π	D_∞h
333	BAl	Boron Aluminum	³Σ	C_∞v
334	Al₂	Aluminum diatomic	³Σ_g	D_∞h
335	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
336	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
337	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
338	BGa	Boron Gallium	³Σ	C_∞v
339	AlGa	Aluminum Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	¹Σ	C_∞v
341	Ga₂	Gallium diatomic	³P_iu
342	HBBH	Diborane(2)	³Σ_G	D_∞h
343	LiBH₄	Lithium borohydride	¹A₁	C_3v
344	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
345	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
346	B₂H₆	Diborane	¹A_g	D_2h
347	B₂H₆⁺	Diborane cation
348	Al₂H₆	dialane	¹A_G	D_2h
349	Ga₂H₆	digallane	¹A_G	D_2h
350	LiC	Lithium Carbide	⁴Σ	C_∞v
351	BeC	Beryllium Carbide	³Σ^-	C_∞v
352	BeC	Beryllium Carbide
353	CaC	Calcium monocarbide
354	BC	boron monocarbide	⁴Σ^-	C_∞v
355	BC	boron monocarbide	²Π	C_∞v
356	BC^-	boron monocarbide anion	³Π_u	C_∞v
357	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
358	BC⁺	boron monocarbide cation	³Σ	C_∞v
359	BC⁺	boron monocarbide cation	¹Σ	C_∞v
360	AlC	Aluminum carbide	⁴Σ	C_∞v
361	BSi	Boron silicide	⁴Σ	C_∞v
362	BSi	Boron silicide	²Σ	C_∞v
363	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
364	C₂	Carbon diatomic	³Π_u	D_∞h
365	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
366	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
367	C₂⁺	carbon diatomic cation	²Π	D_∞h
368	SiC	silicon monocarbide	³Σ	C_∞v
369	SiC	silicon monocarbide	¹Σ	C_∞v
370	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
371	SiC⁺	silicon monocarbide cation	²Π	C_∞v
372	Si₂	Silicon diatomic	³Σ_g	D_∞h
373	Si₂	Silicon diatomic	¹Σ_g	D_∞h
374	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
375	Si₂⁺	silcon diatomic cation	²Π	D_∞h
376	GeC	Germanium monocarbide	¹Σ	C_∞v
377	GeC	Germanium monocarbide
378	SiGe	Silicon Germanium
379	Ge₂	Germanium diatomic	³Σ_g	D_∞h
380	C₂H	Ethynyl radical	²Σ	C_∞v
381	C₂H^-	Ethynyl anion	¹Σ	C_∞v
382	C₂H⁺	Ethynyl cation	³Π	C_∞v
383	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
384	ZnCH₂	Zinc methylene	³B₁	C_2v
385	ZnCH₂	Zinc methylene	¹A₁	C_2v
386	ZnCH₂	Zinc methylene	¹A^'	C_s
387	C₂H₂	Acetylene	¹Σ_g	D_∞h
388	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
389	C₂H₂⁺	acetylene cation
390	CCH₂	vinylidene	¹A₁	C_2v
391	CCH₂	vinylidene	³B₂	C_2v
392	H₂CC^-	vinylidene anion
393	HCCH^-	acetylene anion
394	HCCH^-	acetylene anion
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	CH₃Li	methyl lithium	¹A₁	C_3v
400	CuCH₃	monomethyl copper	¹A₁	C_3v
401	ZnCH₃	Zinc monomethyl	²A₁	C_3v
402	CH₂BH	methyleneborane	¹A₁	C_2v
403	C₂H₃	vinyl	²A^'	C_s
404	C₂H₃^-	vinyl anion	¹A^'	C_s
405	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
406	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
407	C₂H₄	Ethylene	¹A_g	D_2h
408	C₂H₄^-	Ethylene anion	²B_2g	D_2h
409	C₂H₄^-	Ethylene anion	²A_g	C_2h
410	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
411	C₂H₄⁺	Ethylene cation	²B₃	D₂
412	CH₃CH	methylmethylene	³A^"	C_s
413	CH₂SiH₂	silaethylene	¹A₁	C_2v
414	Si₂H₄	Disilene
415	Si₂H₄	Disilene
416	Si₂H₄	Disilene
417	CH₃BH₂	methylborane	¹A^'	C_s
418	C₂H₅	Ethyl radical	²A^'	C_s
419	C₂H₅^-	Ethyl anion	¹A^'	C_s
420	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
421	C₂H₆	Ethane	¹A_1g	D_3d
422	C₂H₆	Ethane	¹A₁^'	D_3h
423	C₂H₆⁺	ethane cation	²B_g	C_2h
424	C₂H₆⁺	ethane cation	²A_g	C_i
425	CH₃SiH₃	methyl silane	¹A₁	C₃
426	Si₂H₆	disilane	¹E_u	D_3d
427	GeH₃CH₃	methyl germane	¹A₁	C_3v
428	C₂H₇⁺	Ethane, protonated	¹A	C₂
429	LiN	Lithium Nitride	³Σ	C_∞v
430	LiN	Lithium Nitride	¹Σ	C_∞v
431	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
432	LiP	Lithium monophosphide
433	LiP	Lithium monophosphide
434	BeN	Beryllium mononitride	⁴Σ	C_∞v
435	BeN	Beryllium mononitride	²Π	C_∞v
436	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
437	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
438	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
439	MgN	Magnesium Nitride
440	MgN	Magnesium Nitride
441	BN^-	boron nitride anion	²Σ	C_∞v
442	AlN^-	aluminum mononitride anion	²Σ	C_∞v
443	AlN⁺	aluminum mononitride cation	²Π	C_∞v
444	BP	Boron monophosphide	³Π	C_∞v
445	BP	Boron monophosphide	¹Σ	C_∞v
446	AlP	Aluminum monophosphide	³Σ	C_∞v
447	AlP	Aluminum monophosphide	³Π	C_∞v
448	AlP	Aluminum monophosphide	¹Σ	C_∞v
449	GaN	Gallium mononitride	³Π	C_∞v
450	GaN	Gallium mononitride	¹Σ	C_∞v
451	GaP	Gallium monophosphide	³Σ	C_∞v
452	GaP	Gallium monophosphide	¹Σ	C_∞v
453	GaAs	Gallium arsenide	³Π
454	GaAs	Gallium arsenide	¹Σ
455	BN	boron nitride	³Π	C_∞v
456	BN	boron nitride	¹Σ	C_∞v
457	BN⁺	boron nitride cation	²Π	C_∞v
458	AlN	Aluminum nitride	³Π_i	C_∞v
459	AlN	Aluminum nitride	¹Σ	C_∞v
460	CN	Cyano radical	²Σ	C_∞v
461	CN^-	cyanide anion	¹Σ	C_∞v
462	CN⁺	Cyano cation	¹Σ	C_∞v
463	CP	Carbon monophosphide	²Σ	C_∞v
464	CP^-	carbon monophosphide anion	¹Σ	C_∞v
465	CP⁺	carbon monophosphide cation	³Σ	C_∞v
466	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
467	SiN	Silicon nitride	²Σ	C_∞v
468	SiN^-	silicon mononitride anion	¹Σ	C_∞v
469	SiN⁺	silicon mononitride cation	³Π	C_∞v
470	SiP	Silicon monophosphide	²Π	C_∞v
471	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
472	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
473	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
474	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
475	N₂	Nitrogen diatomic
476	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
477	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
478	PN	Phosphorus mononitride	¹Σ	C_∞v
479	PN^-	phosphorus nitride anion	²Π	C_∞v
480	PN⁺	phosphorus nitride cation	²Π	C_∞v
481	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
482	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
483	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
484	AsN	Arsenic mononitride	¹Σ	C_∞v
485	AsP	Arsenic monophosphide	¹Σ	C_∞v
486	As₂	Arsenic diatomic	¹Σ_g	D_∞h
487	HNB	hydrogen nitrogen boron	²Σ	C_∞v
488	HNC	hydrogen isocyanide	¹Σ	C_∞v
489	HCN	Hydrogen cyanide	¹Σ	C_∞v
490	HCN^-	Hydrogen cyanide anion	²A^'	C_s
491	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
492	HNC⁺	hydrogen isocyanide cation
493	HCP	Phosphaethyne	¹Σ	C_∞v
494	HCP⁺	Phosphaethyne cation
495	NNH	Dinitrogen monohydride	²A^'	C_s
496	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
497	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
498	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
499	LiNH₂	lithium amide
500	HBNH	Boranimine	¹Σ	C_∞v
501	CNH₂	Aminomethylidyne radical	²B₂	C_2v
502	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
503	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
504	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
505	HCNH	methyleneazane	²A^'	CS cis
506	HCNH	methyleneazane	²A^'	CS trans
507	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
508	H₂NN	Isodiazene
509	N₂H₂	(E)-diazene	¹A_g	C_2h
510	N₂H₂	(Z)-Diazene	¹A₁	C_2v
511	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
512	CH₂NH	Methanimine	¹A^'	C_s
513	CH₂NH⁺	Methanimine cation
514	CHNH₂	aminomethylene
515	CHNH₂⁺	Aminocarbene cation
516	CH₂PH	Phosphaethene	¹A^'	C_s
517	BH₂NH₂	Boranamine
518	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
519	N₂H₄	Hydrazine	¹A	C₂
520	N₂H₄⁺	hydrazine cation	²A_G	C_2h
521	P₂H₄	Diphosphine	¹A	C₂
522	CH₃NH₂	methyl amine	¹A^'	C_s
523	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
524	CH₃PH₂	Methyl phosphine	¹A^'	C_s
525	SiH₃NH₂	Silane, amino
526	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
527	BH₃PH₃	borane phosphine
528	BH₃NH₃	borane ammonia	¹A₁	C_3v
529	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
530	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
531	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
532	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
533	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
534	N₂H₇⁺	ammonia ammonium dimer
535	LiO	lithium oxide	²Σ	C_∞v
536	LiO^-	lithium oxide anion	¹Σ	C_∞v
537	LiO^-	lithium oxide anion	³Σ	C_∞v
538	LiO⁺	lithium oxide cation	³Σ	C_∞v
539	LiO⁺	lithium oxide cation	¹Σ	C_∞v
540	LiS	Lithium monosulfide	²Π	C_∞v
541	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
542	NaO	sodium monoxide	²Σ	C_∞v
543	NaO^-	sodium oxide anion	¹Σ	C_∞v
544	NaO⁺	sodium oxide cation	³Σ	C_∞v
545	KO	Potassium monoxide	²Σ	C_∞v
546	KO⁺	Potassium monoxide cation	³Σ	C_∞v
547	NaS	Sodium sulfide	²Π	C_∞v
548	LiSe	Lithium monoselenide
549	BeO	beryllium oxide	¹Σ	C_∞v
550	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
551	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
552	BeS	beryllium sulfide	¹Σ	C_∞v
553	MgO	magnesium oxide	¹Σ⁺	C_∞v
554	MgO^-	magnesium oxide anion	²Σ	C_∞v
555	MgO⁺	magnesium oxide cation	²Π	C_∞v
556	CaO	Calcium monoxide	¹Σ	C_∞v
557	MgS	magnesium sulfide	¹Σ	C_∞v
558	MgS^-	magnesium sulfide anion	²Σ	C_∞v
559	MgS⁺	magnesium sulfide cation	²Π	C_∞v
560	CaS	Calcium sulfide	¹Σ	C_∞v
561	ZnO	zinc monoxide	¹Σ	C_∞v
562	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
563	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
564	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
565	BO	boron monoxide	²Σ	C_∞v
566	BO^-	boron monoxide anion	¹Σ	C_∞v
567	AlO	Aluminum monoxide	²Σ	C_∞v
568	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
569	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
570	BS	boron sulfide	²Σ	C_∞v
571	BS^-	boron monosulfide anion	¹Σ	C_∞v
572	BS⁺	boron monosulfide cation	¹Σ	C_∞v
573	AlS	Aluminum sulfide	²Σ	C_∞v
574	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
575	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
576	ScO	Scandium monoxide	²Σ	C_∞v
577	GaO	Gallium monoxide	²Σ	C_∞v
578	GaS	Gallium monosulfide
579	BO⁺	boron monoxide cation	¹Σ	C_∞v
580	CO	Carbon monoxide	¹Σ	C_∞v
581	CO	Carbon monoxide	³Π	C_∞v
582	CO^-	carbon monoxide anion	²Π	C_∞v
583	CO⁺	carbon monoxide cation	²Σ	C_∞v
584	CS	carbon monosulfide	¹Σ	C_∞v
585	CS^-	carbon monosulfide anion	²Π	C_∞v
586	CS⁺	carbon monosulfide cation	²Σ	C_∞v
587	SiO	Silicon monoxide	¹Σ	C_∞v
588	SiO^-	silicon monoxide anion	²Π	C_∞v
589	SiO⁺	silicon monoxide cation	²Σ	C_∞v
590	SiS	silicon monosulfide	¹Σ	C_∞v
591	SiS^-	silicon monosulfide anion	²Π	C_∞v
592	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
593	TiO	Titanium monoxide	³Δ	C_∞v
594	CSe	Carbon monoselenide	¹Σ	C_∞v
595	CSe^-	Carbon monoselenide anion	²Π	C_∞v
596	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
597	GeO	Germanium monoxide	¹Σ	C_∞v
598	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
599	GeS	Germanium monosulfide	¹Σ	C_∞v
600	SiSe	Silicon Monoselenide
601	SiSe⁺	Silicon Monoselenide cation
602	GeSe	Germanium monoselenide
603	NO	Nitric oxide	²Π	C_∞v
604	NO^-	nitric oxide anion	³Σ	C_∞v
605	NO^-	nitric oxide anion	¹Δ	C_∞v
606	NO⁺	nitric oxide cation	¹Σ	C_∞v
607	NS	Mononitrogen monosulfide	²Π	C_∞v
608	NS^-	nitrogen sulfide anion	³Σ	C_∞v
609	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
610	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
611	PO	Phosphorus monoxide	²Π	C_∞v
612	PO^-	phosphorus monoxide anion	³Σ	C_∞v
613	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
614	PS	phosphorus sulfide	²Σ	C_∞v
615	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
616	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
617	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
618	VO	Vanadium monoxide	⁴Σ^-
619	AsO	Arsenic monoxide	²Π	C_∞v
620	NSe	Nitrogen monoselenide	²Π	C_∞v
621	AsS	Arsenic monosulfide	²Π	C_∞v
622	PSe	Phosphorus monoselenide	²Π	C_∞v
623	AsSe	Arsenic monoselenide	²Π	C_∞v
624	O₂	Oxygen diatomic	³Σ_g	D_∞h
625	O₂	Oxygen diatomic	¹Δ_g	D_∞h
626	O₂^-	oxygen diatomic anion	²Π	D_∞h
627	O₂^--	dioxygen dianion
628	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
629	SO	Sulfur monoxide	³Σ	C_∞v
630	SO	Sulfur monoxide	¹Σ	C_∞v
631	SO^-	sulfur monoxide anion	²Π	C_∞v
632	SO⁺	sulfur monoxide cation	²Π	C_∞v
633	S₂	Sulfur diatomic	³Σ_g	D_∞h
634	S₂	Sulfur diatomic	¹Σ	D_∞h
635	S₂^-	sulfur diatomic anion	²Π	D_∞h
636	S₂⁺	sulfur diatomic cation	²Π	D_∞h
637	SeO	Selenium monoxide	³Σ	C_∞v
638	SeO	Selenium monoxide	¹?	C_∞v
639	SeO^-	selenium monoxide anion	²Π	C_∞v
640	SeO⁺	selenium monoxide cation	²Π	C_∞v
641	SeS	Selenium monosulfide	³Σ	C_∞v
642	SeS^-	selenium monosulfide anion	²Π	C_∞v
643	SeS⁺	selenium monosulfide cation	²Π	C_∞v
644	Se₂	Selenium diatomic	³Σ_g	D_∞h
645	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
646	Se₂^-	selenium diatomic anion	²Π	D_∞h
647	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
648	LiOH	lithium hydroxide	¹Σ	C_∞v
649	NaOH	sodium hydroxide	¹Σ	C_∞v
650	KOH	Potassium hydroxide	¹Σ	C_∞v
651	BeOH	beryllium monohydroxide	²A^'	C_s
652	BeOH	beryllium monohydroxide	²Σ	C_∞v
653	MgOH	magnesium hydroxide	²A^'	C_s
654	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
655	HBO	Boron hydride oxide	¹Σ	C_∞v
656	HBS	hydrogen boron sulfide	¹Σ	C_∞v
657	COH	Hydroxymethylidyne
658	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
659	HCO	Formyl radical	²A^'	C_s
660	HCO^-	formyl anion	¹A^'	C_s
661	HCO⁺	Formyl cation	¹Σ	C_∞v
662	HCS	Thioformyl radical	²A^'	C_s
663	HCS^-	Thioformyl anion	¹A^'	C_s
664	HCS⁺	Thioformyl cation	¹Σ	C_∞v
665	HNO	Nitrosyl hydride	¹A^'	C_s
666	HNO^-	Nitrosyl hydride anion	²A^"	C_s
667	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
668	NOH	Hydroxyimidogen	³A^"	C_s
669	NOH⁺	O-protonated nitric oxide	²A^'	C_s
670	HNS	Sulfur imide	¹A^'	C_s
671	HNS^-	Sulfur imide anion	²A	C_s
672	HO₂	Hydroperoxy radical	²A^"	C_s
673	HO₂^-	Hydroperoxy anion	¹A^'	C_s
674	HO₂⁺	Hydroperoxy cation	³A^"	C_s
675	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
676	HSO⁺	Sulfur Monoxide, S-protonated
677	SOH	Sulfur Hydroxide
678	SOH⁺	Sulfur Monoxide, protonated
679	HS₂	Thiosulfeno radical	²A^"	C_s
680	H₂CO	Formaldehyde	¹A₁	C_2v
681	H₂CO^-	formaldehyde anion	²A^'	C_s
682	H₂CO^-	formaldehyde anion
683	H₂CO⁺	formaldehyde cation	²B₂	C_2v
684	HOCH	hydroxycarbene	¹A^'	CS trans
685	HOCH	hydroxycarbene	¹A^'	CS cis
686	H₂CS	Thioformaldehyde	¹A₁	C_2v
687	H₂CS^-	thioformaldehyde anion
688	H₂CS^-	thioformaldehyde anion
689	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
690	H₂CSe	Selenoformaldehyde
691	H₂NO	nitroxide	²B₁	C_2v
692	H₂NO	nitroxide	²A^'	C_s
693	H₂O₂	Hydrogen peroxide	¹A	C₂
694	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
695	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
696	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
697	H₂OO	water oxide
698	HOSH	hydrogen thioperoxide
699	H₂S₂	Disulfane	¹A	C₂
700	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
701	H₂Se₂	hydrogen diselenide
702	CH₂OH	Hydroxymethyl radical	²A	C₁
703	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
704	CH₃O	Methoxy radical	²A^'	C₁
705	CH₃O^-	methoxy anion	¹A₁	C_3v
706	CH₃O⁺	Methoxy cation	³A₁	C_3v
707	CH₃S	thiomethoxy	²A^'	C_3v
708	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
709	NH₂OH	hydroxylamine	¹A^'	C_s
710	NH₂OH⁺	Hydroxylamine cation
711	NH₃O	Ammonia Oxide	¹A₁	C_3v
712	H₂POH	Phosphinous acid	¹A₁^'	CS trans
713	H₂POH	Phosphinous acid	¹A₁^'	CS cis
714	H₃PO	Phosphine oxide	¹A₁	C_3v
715	NH₂SH	Thiohydroxylamine
716	NH₂SH	Thiohydroxylamine
717	NH₃S	sulfidoazane
718	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
719	CH₃OH	Methyl alcohol	¹A^'	C_s
720	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
721	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
722	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
723	CH₃OH⁺	Methyl alcohol cation	²A	C₁
724	CH₃SH	Methanethiol	¹A^'	C_s
725	CH₃SH⁺	Methanethiol cation	²A^"	C_s
726	SiH₃OH	silanol
727	CH₃SeH	Methane selenol	¹A^'	C_s
728	NH₂OH₂⁺	protonated hydroxylamine
729	NH₃OH⁺	N-protonated hydroxylamine
730	H₂OH₂O	water dimer	¹A^'	C_s
731	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
732	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
733	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
734	LiF	lithium fluoride	¹Σ	C_∞v
735	LiCl	lithium chloride	¹Σ	C_∞v
736	LiCl^-	lithium chloride anion	²Σ	C_∞v
737	LiCl⁺	lithium chloride cation	²Π	C_∞v
738	NaF	sodium fluoride	¹Σ	C_∞v
739	NaF^-	sodium fluoride anion	²Σ	C_∞v
740	NaF⁺	sodium fluoride cation	²Σ	C_∞v
741	KF	Potassium Fluoride	¹Σ	C_∞v
742	NaCl	Sodium Chloride	¹Σ	C_∞v
743	NaCl^-	sodium chloride anion	²Σ	C_∞v
744	NaCl⁺	sodium chloride cation	²Π	C_∞v
745	KCl	Potassium Chloride	¹Σ	C_∞v
746	CuF	Copper monofluoride	¹Σ	C_∞v
747	LiBr	Lithium Bromide	¹Σ	C_∞v
748	LiBr^-	lithium bromide anion	²Σ	C_∞v
749	LiBr⁺	lithium bromide cation	²Π	C_∞v
750	CuCl	Copper monochloride	¹Σ	C_∞v
751	NaBr	Sodium Bromide	¹Σ	C_∞v
752	NaBr^-	sodium bromide anion	²Σ	C_∞v
753	NaBr⁺	sodium bromide cation	²Π	C_∞v
754	KBr	Potassium Bromide	¹Σ	C_∞v
755	LiI	Lithium Iodide
756	NaI	Sodium Iodide
757	LiF^-	lithium fluoride anion	²Σ	C_∞v
758	LiF⁺	lithium fluoride cation	²Π	C_∞v
759	BeF	Beryllium monofluoride	²Σ	C_∞v
760	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
761	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
762	BeCl	beryllium monochloride	²Σ	C_∞v
763	MgF	Magnesium monofluoride	²Σ	C_∞v
764	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
765	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
766	CaF	Calcium monofluoride	²Σ	C_∞v
767	MgCl	magnesium monochloride	²Σ	C_∞v
768	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
769	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
770	CaCl	calcium monochloride	²Σ	C_∞v
771	TiCl	Titanium Monochloride	⁴Σ	C_∞v
772	ZnF	Zinc monofluoride	²Σ	C_∞v
773	ZnCl	Zinc monochloride	²Σ	C_∞v
774	CaBr	Calcium monobromide
775	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
776	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
777	BF	Boron monofluoride	¹Σ	C_∞v
778	BF^-	Boron monofluoride anion	²Π	C_∞v
779	BF⁺	Boron monofluoride cation	²Σ	C_∞v
780	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
781	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
782	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
783	BCl	boron monochloride	¹Σ	C_∞v
784	BCl^-	boron monochloride anion	²Π	C_∞v
785	BCl⁺	boron monochloride cation	²Σ	C_∞v
786	AlCl	Aluminum monochloride	¹Σ	C_∞v
787	AlCl^-	aluminum monochloride anion	²Π	C_∞v
788	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
789	ScF	Scandium monofluoride	¹Σ	C_∞v
790	BBr	Boron monobromide	¹Σ	C_∞v
791	GaF	Gallium monofluoride	¹Σ	C_∞v
792	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
793	AlBr	Aluminum monobromide
794	GaCl	Gallium monochloride	¹Σ_G	C_∞v
795	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
796	GaBr	Gallium monobromide
797	CF	Fluoromethylidyne	²Π	C_∞v
798	CF^-	carbon monofluoride anion	³Σ	C_∞v
799	CF^-	carbon monofluoride anion	¹Σ	C_∞v
800	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
801	CCl	carbon monochloride	²Π	C_∞v
802	CCl^-	carbon monochloride anion	³Σ	C_∞v
803	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
804	SiF	silicon monofluoride	²Π	C_∞v
805	SiF^-	silicon monofluoride anion	³Σ	C_∞v
806	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
807	SiCl	Clorosilylidyne	²Π	C_∞v
808	SiCl^-	silicon monochloride anion	³Σ	C_∞v
809	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
810	CBr	Carbon monobromide	²Π	C_∞v
811	GeF	Germanium monofluoride	²Π	C_∞v
812	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
813	GeCl	Germanium monochloride	²Π	C_∞v
814	GeCl⁺	Germanium monochloride cation
815	SiBr	Silicon monobromide	²Π	C_∞v
816	SiBr⁺	Silicon monobromide cation
817	NF	nitrogen fluoride	³Σ	C_∞v
818	NF	nitrogen fluoride	¹Σ	C_∞v
819	NF^-	nitrogen monofluorine anion	²Π	C_∞v
820	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
821	NCl	nitrogen monochloride	³Σ	C_∞v
822	NCl	nitrogen monochloride	¹Σ	C_∞v
823	NCl^-	nitrogen monochloride anion	²Π	C_∞v
824	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
825	PF	phosphorus monofluoride	³Σ	C_∞v
826	PF	phosphorus monofluoride	¹Δ	C_∞v
827	PF^-	phosphorus monofluoride anion	²Π	C_∞v
828	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
829	PCl	phosphorus chloride	³Σ	C_∞v
830	PCl	phosphorus chloride	¹Σ	C_∞v
831	PCl^-	phosphorus monochloride anion	²Π	C_∞v
832	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
833	AsF	Arsenic monofluoride	³Σ	C_∞v
834	AsF	Arsenic monofluoride	¹Δ	C_∞v
835	NBr	nitrogen monobromide	³Σ^-	C_∞v
836	AsCl	Arsenic monochloride	³Σ	C_∞v
837	PBr	Phosphorus monobromide
838	FO	Oxygen monofluoride	²Π	C_∞v
839	FO^-	flourine oxide anion	¹Σ	C_∞v
840	FO⁺	fluorine monoxide cation	³Σ	C_∞v
841	ClO	Monochlorine monoxide	²Π	C_∞v
842	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
843	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
844	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
845	SF	Monosulfur monofluoride	²Π	C_∞v
846	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
847	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
848	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
849	SCl	sulfur monochloride	²Π	C_∞v
850	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
851	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
852	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
853	BrO	Bromine monoxide	²Π	C_∞v
854	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
855	BrO⁺	Bromine monoxide cation
856	SeF	Selenium monofluoride	²Π	C_∞v
857	SBr	Sulfur monobromide radical
858	SBr⁺	Sulfur monobromide cation
859	SeCl	Selenium monochloride	²Π	C_∞v
860	SeBr	Selenium monobromide
861	BrCl	Bromine monochloride	¹Σ	C_∞v
862	F₂	Fluorine diatomic	¹Σ_g	D_∞h
863	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
864	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
865	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
866	ClF^-	clorine monofluoride anion	²Σ	C_∞v
867	ClF⁺	clorine monofluoride cation	²Π	C_∞v
868	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
869	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
870	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
871	BrF	Bromine monofluoride	¹Σ	C_∞v
872	BrF^-	bromine fluoride anion	²Σ	C_∞v
873	BrF⁺	bromine fluoride cation	²Π	C_∞v
874	BrCl^-	bromine chloride anion	²Σ	C_∞v
875	BrCl⁺	bromine chloride cation	²Π	C_∞v
876	IF	Iodine monofluoride	¹Σ	C_∞v
877	Br₂	Bromine diatomic	¹Σ_g	D_∞h
878	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
879	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
880	ICl	Iodine monochloride	¹Σ	C_∞v
881	IBr	Iodine monobromide	¹Σ	C_∞v
882	I₂	Iodine diatomic	¹Σ_g	D_∞h
883	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
884	HCF	Fluoromethylene	¹A^'	C_s
885	HCF	Fluoromethylene	³A^"	C_s
886	HCCl	Chloromethylene	¹A^'	C_s
887	HCCl	Chloromethylene	³A^"	C_s
888	HSiF	fluorosilylene
889	HSiCl	Chlorosilylene
890	HSiBr	monobromosilylene
891	CHBr	bromomethylene	¹A^'	C_s
892	CHBr	bromomethylene	³A^"	C_s
893	HOF	Hypofluorous acid	¹A^'	C_s
894	DOCl	Hypochlorous acid-d	¹A^'	C_s
895	HOCl	hypochlorous acid	¹A^'	C_s
896	HOCl⁺	hypochlorous acid cation
897	HOBr	Hypobromous acid	¹A^'	C_s
898	HOBr⁺	Hypobromous acid cation	²A^"	C_s
899	F₂H⁺	Fluorine, protonated	¹A^'	C_s
900	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
901	ClFH⁺	Chlorine fluoride, F-protonated
902	FClH⁺	Chlorine fluoride, Cl-protonated
903	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
904	CH₂Br	bromomethyl radical	²A^'	C_s
905	CH₂Br	bromomethyl radical
906	CH₂F	fluoromethyl radical	²A	C_s
907	CH₂F⁺	fluoromethyl cation
908	CH₂Cl⁺	chloromethyl cation
909	CH₂Cl	chloromethyl radical	²A^'	C_s
910	CH₂Cl	chloromethyl radical	²B₁	C_2v
911	NH₂F	monofluoroamine	¹A^'	C_s
912	NH₂Cl	chloramine	¹A^'	C_s
913	CH₃F⁺	methyl fluoride cation
914	CD₃F	methylfluoride-d3	¹A₁	C_3v
915	CH₃F	Methyl fluoride	¹A₁	C_3v
916	CD₃Cl	methyl chloride d3	¹A₁	C_3v
917	CH₃Cl	Methyl chloride	¹A₁	C_3v
918	CH₃Cl⁺	Methyl chloride cation
919	SiH₃F	monofluorosilane	¹A₁	C_3v
920	SiH₃Cl	chlorosilane	¹A₁	C₁
921	CH₃Br	methyl bromide	¹A₁	C_3v
922	GeH₃F	monofluorogermane
923	GeH₃Cl	monochlorogermane
924	SiH₃Br	bromosilane	¹A₁	C_3v
925	CH₃I	methyl iodide	¹A₁	C_3v
926	NH₃Cl⁺	protonated monochloroammonia
927	CH₃ClH⁺	methyl chloride, protonated
928	NH₄Cl	Ammonium chloride
929	LiNe⁺	Lithium Neon cation
930	Ne₂	Neon diatomic	¹Σ_g	D_∞h
931	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
932	Ar₂	Argon diatomic	¹S_g	D_∞h
933	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
934	Li₃	Lithium trimer	²B₂	C_2v
935	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
936	C₃	carbon trimer	¹Σ_g	D_∞h
937	C₃	carbon trimer	¹A₁	C_2v
938	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
939	SiC₂	Silicon dicarbide
940	C₃H₃	cyclopropenyl radical	²A^'	C_s
941	C₃H₃	Propargyl radical	²B₁	C_s
942	C₃H₃^-	Propargyl anion	¹A^'	C_s
943	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
944	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
945	C₃H₄	cyclopropene	¹A₁	C_2v
946	CH₂CCH₂	allene	¹A₁	D_2d
947	CH₃CCH	propyne	¹A^'	C_3v
948	C₃H₅	Allyl radical	²A₂	C_2v
949	C₃H₅⁺	Allyl cation	¹A₁	C_2v
950	CH₃CHCH	1-propenyl radical	²A^'	C_s
951	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
952	C₃H₆	Cyclopropane	¹A₁^'	D_3h
953	CH₂CHCH₃	Propene	¹A^'	C_s
954	C₃H₇	n-Propyl radical	²A^"	C₁
955	C₃H₇⁺	cyclopropane, protonated
956	CH₃CHCH₃	Isopropyl radical	²A	C₂
957	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
958	C₃H₈	Propane	¹A₁	C_2v
959	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
960	Si₃H₈	trisilane
961	LiCN	lithium cyanide	¹Σ	C*V LiCN
962	LiCN	lithium cyanide	¹A^'	C_s
963	LiCN	lithium cyanide	¹Σ	C*V LiNC
964	NaCN	Sodium Cyanide	¹Σ	C_∞v
965	NaCN	Sodium Cyanide	¹A	C_s
966	NaCN	Sodium Cyanide	¹Σ	C_∞v
967	KCN	Potassium cyanide	¹Σ	C_∞v
968	KCN	Potassium cyanide	¹Σ	C_∞v
969	KCN	Potassium cyanide	¹A^'	C_s
970	ZnCN	Zinc monocyanide	²Σ	C_∞v
971	ZnNC	Zinc isocyanide	²Σ	C_∞v
972	AlCN	Aluminum monocyanide
973	AlNC	Aluminum isocyanide
974	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
975	CNN	Diazocarbene
976	NCN	Cyanoimidogen	³Σ_g	D_∞h
977	NCN	Cyanoimidogen	¹Σ_g	D_∞h
978	N₃	azide radical	²Π_g	D_∞h
979	N₃^-	azide anion	¹Σ_G	D_∞h
980	N₃⁺	azide cation	³Σ_g	D_∞h
981	N₃⁺	azide cation	³Σ	C_∞v
982	HCCN	cyanomethylene	³A^"	C_s
983	HCCN	cyanomethylene	³Σ	C_∞v
984	HCCN	cyanomethylene
985	HN₃	hydrogen azide	¹A^'	C_s
986	HN₃⁺	Hydrazoic acid cation
987	HNCNH	diiminomethane	¹A	C₂
988	CH₂N₂	diazirine	¹A₁	C_2v
989	CH₂NN	diazomethane	¹A₁	C_2v
990	NH₂CN	cyanamide	¹A^'	C_s
991	NH₂CN	cyanamide	¹A₁	C_2v
992	HNNNH⁺	1,2-Triazadienium
993	NH₂NN⁺	hydrazoic acid, protonated
994	CH₃CN	Acetonitrile	¹A₁	C_3v
995	CH₃CN^-	acetonitrile anion	²E	C_3v
996	CH₃CN^-	acetonitrile anion	²A^'	C_s
997	CH₃CN⁺	Acetonitrile cation	²E	C_3v
998	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
999	CH₃NC	methyl isocyanide	¹A₁	C_3v
1000	CHNCH₂	2H-Azirine
1001	CHNHCH	1H-Azirine
1002	H₂CCNH	Ethenimine
1003	H₂CNCH	methyleneaminomethylene
1004	HCCNH₂	Ethynamine
1005	HCNCH₂⁺	2H-Azirine cation
1006	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1007	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1008	NH₂CNH⁺	cyanamide, cn protonated
1009	NH₃CN⁺	cyanamide, amine protonated
1010	CH₂CHNH	vinylazine	²A^"	CS cis
1011	CH₂CHNH	vinylazine	²A^"	CS trans
1012	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1013	NHCHNH₂	aminomethanimine	¹A	C₁
1014	C₂H₅N	Aziridine	¹A^'	C₁
1015	CH₂CHNH₂	aminoethene	¹A	C₁
1016	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1017	CH₃CHNH	ethanimine	¹A^'	CS NH up
1018	CH₃CHNH	ethanimine	¹A^'	CS NH down
1019	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1020	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1021	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1022	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1023	CH₃CH₂NH₂	Ethylamine
1024	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1025	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1026	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1027	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1028	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1029	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1030	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1031	Li₂S	dilithium sulfide	¹A₁	C_2v
1032	Na₂O	disodium monoxide	¹Σ_g	Linear
1033	Na₂O	disodium monoxide	¹A₁	C_2v
1034	Na₂S	Sodium sulfide
1035	Na₂S	Sodium sulfide
1036	LiO₂	Lithium dioxide
1037	NaO₂	Sodium superoxide
1038	CCO	Dicarbon monoxide	³Σ	C_∞v
1039	CCO	Dicarbon monoxide	¹Π	C_∞v
1040	CNO^-	fulminate	¹Σ	C_∞v
1041	NCO	isocyanato radical	²Π	C_∞v
1042	NCO^-	cyanate	¹Σ	C_∞v
1043	SCN	thiocyanato radical	²Π	C_∞v
1044	SCN^-	thiocyanide anion	¹Σ	C_∞v
1045	BO₂	Boron dioxide	²A^'	D_∞h
1046	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1047	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1048	N₂O	Nitrous oxide	¹Σ	C_∞v
1049	N₂O^-	Nitrous oxide anion	²A^'	C_s
1050	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1051	NNS	Nitrogen sulfide	¹Σ	C_∞v
1052	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1053	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1054	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1055	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1056	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1057	OCS	Carbonyl sulfide	¹Σ	C_∞v
1058	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1059	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1060	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1061	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1062	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1063	TiO₂	Titanium dioxide	¹A₁	C_2v
1064	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1065	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1066	OCSe	Carbonyl selenide	¹Σ	C_∞v
1067	SCSe	Carbon sulfide selenide
1068	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1069	CSe₂	Carbon diselenide	¹A₁	D_∞h
1070	NO₂	Nitrogen dioxide	²A₁	C_2v
1071	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1072	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1073	NSO	sulfinyl amidogen
1074	PO₂	Phosphorus dioxide	²A₁	C_2v
1075	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1076	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1077	SNO	Nitrogen oxide sulfide
1078	AsO₂	Aresenic dioxide	²A₁	C_2v
1079	O₃	Ozone	¹A₁	C_s
1080	O₃^-	Ozone anion	²B₁	C_2v
1081	O₃⁺	Ozone cation	²A₁	C_2v
1082	SO₂	Sulfur dioxide	¹A₁	C_2v
1083	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1084	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1085	SSO	Disulfur monoxide	¹A^'	C_s
1086	S₃	Sulfur trimer	¹A₁	C_2v
1087	S₃	Sulfur trimer
1088	S₃^-	Sulfur trimer anion	²B₁	C_2v
1089	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1090	SeO₂	Selenium dioxide	¹A₁	C_2v
1091	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1092	HCCO	ketenyl radical	²Π	C_∞v
1093	HCCO	ketenyl radical	²A^"	C_s
1094	HCNO	fulminic acid	¹Σ	C_∞v
1095	HCNO	fulminic acid	¹A^'	C_s
1096	HNCO	Isocyanic acid	¹A^'	C_s
1097	HOCN	cyanic acid	¹A^'	C_s
1098	HNCS	Isothiocyanic acid
1099	HSCN	thiocyanic acid	¹A^'	C_s
1100	HCO₂^-	formate anion	¹A₁	C_2v
1101	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1102	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1103	HCOO	formate neutral radical	²A^'	C_s
1104	HOCO	Hydrocarboxyl radical	¹A^'	cis
1105	HOCO	Hydrocarboxyl radical	¹A^'	trans
1106	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1107	HNO₂	Nitrous acid	¹A^'	C_s
1108	HNO₂⁺	nitrous acid cation	²A^'	C_s
1109	O₃H⁺	protonated ozone	¹A^'	C_s
1110	O₃H⁺	protonated ozone
1111	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1112	C₂H₂O	Oxirene	¹A₁	C_2v
1113	CH₂CO	Ketene	¹A₁	C_2v
1114	CH₂CO⁺	Ketene cation	²B₁	C_2v
1115	HCCOH	ethynol	¹A^'	C_s
1116	CH₂CS	Thioketene
1117	Be(OH)₂	Beryllium hydroxide
1118	Be(OH)₂	Beryllium hydroxide
1119	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1120	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1121	NH₂NO	Nitrosamide	¹A	C₁
1122	CH₂O₂	Dioxirane	¹A₁	C_2v
1123	H₂COO	Dioxymethyl radical	²A^'	C_s
1124	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1125	HCOOH	Formic acid	¹A^'	C_s
1126	HCOOH	Formic acid
1127	H₂O₃	Hydrogen trioxide	¹A	C₂
1128	HSSSH	trisulfane	¹A	C₂
1129	HSSSH	trisulfane	¹A^'	C_s
1130	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1131	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1132	BH₃CO	Borane carbonyl	¹A₁	C_3v
1133	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1134	CH₂CHO	Vinyloxy radical	²A^"	C_s
1135	CH₂COH⁺	ketene, protonated
1136	CH₃CO	Acetyl radical	²A^'	C_s
1137	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1138	CH₂NOH	formaldoxime	¹A^'	C_s
1139	CH₃NO	nitrosomethane	¹A^'	C_s
1140	CHONH₂	formamide	¹A^'	Planar
1141	CHONH₂	formamide	¹A	Non-Planar
1142	CNOH₃	1,2-oxaziridine	¹A	C₁
1143	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1144	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1145	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1146	CHSNH₂	thioformamide
1147	NHCHSH	Methanimidothioic acid
1148	CH₂OOH	CH2OOH radical	²A	C₁
1149	CH₃OO	methylperoxy radical	²A^"	C_s
1150	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1151	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1152	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1153	C₂H₄O⁺	ethylene oxide cation
1154	CH₂CHOH	ethenol	¹A^'	C_s
1155	CH₃CHO	Acetaldehyde	¹A^'	C_s
1156	CH₃CHO⁺	acetaldehyde cation
1157	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1158	C₂H₄S	Thiirane	¹A₁	C_2v
1159	CH₂CHSH	Ethenethiol
1160	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1161	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1162	NH₂CHOH⁺	Formamide, O-protonated
1163	CH₂(OH)₂	methanediol	¹A	C₂
1164	CH₃OOH	Methyl peroxide	¹A	C₁
1165	CH₃SSH	Hydrogen methyl disulfide
1166	HSCH₂SH	Methanedithiol
1167	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1168	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1169	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1170	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1171	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1172	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1173	CH₃OCH₂	methoxymethyl radical	²A	C₁
1174	NH₂CH₂OH	aminomethanol
1175	CH₃CH₂OH	Ethanol	¹A^'	C_s
1176	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1177	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1178	CH₃CH₂SH	ethanethiol	¹A	C₁
1179	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1180	CH₃SCH₃⁺	dimethyl sulfide cation
1181	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1182	CuF₂	Copper difluoride	²Π_g	D_∞h
1183	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1184	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1185	FCN	Cyanogen fluoride	¹Σ	C_∞v
1186	ClCN	chlorocyanogen	¹Σ	C_∞v
1187	BrCN	Cyanogen bromide	¹Σ	C_∞v
1188	ICN	Cyanogen iodide	¹Σ	C_∞v
1189	FBO	Boron monofluoride monoxide
1190	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1191	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1192	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1193	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1194	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1195	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1196	BeBr₂	Beryllium bromide
1197	CaBr₂	Calcium dibromide
1198	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1199	FCO	Carbonyl fluoride	²A^'	C_s
1200	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1201	ClCO	carbonyl monochloride	²A^'	C_s
1202	BF₂	Boron difluoride radical	²A₁	C_2v
1203	FNO	Nitrosyl fluoride	¹A^'	C_s
1204	ClNO	Nitrosyl chloride	¹A^'	C_s
1205	FNS	Thionitrosyl fluoride	¹A^'	C_s
1206	FSN	Thiazyl fluoride	¹A^'	C_s
1207	OPCl	Phosphorus oxychloride
1208	BrNO	Nitrosyl bromide	¹A^'	C_s
1209	CF₂	Difluoromethylene	¹A₁	D_∞h
1210	CF₂	Difluoromethylene	³B₁	C_2v
1211	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1212	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1213	CFCl	chlorofluoromethylene	¹A^'	C_s
1214	SiF₂	Silicon difluoride	¹A₁	C_2v
1215	SiF₂	Silicon difluoride	³B₁	C_2v
1216	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1217	CCl₂	dichloromethylene	¹A₁	C_2v
1218	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1219	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1220	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1221	GeF₂	Germanium difluoride	¹A₁	C_2v
1222	GeCl₂	Germanium dichloride	¹A₁	C_2v
1223	CBr₂	dibromomethylene	¹A₁	C_2v
1224	CBr₂	dibromomethylene	³B₁	C_2v
1225	FOO	Dioxygen monofluoride radical	²A^"	C_s
1226	FOO⁺	Fluorine dioxide cation
1227	ClOO	chloroperoxy radical	²A^"	C_s
1228	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1229	OClO	Chlorine dioxide	²B₁	D_∞h
1230	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1231	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1232	ClSO	Sulfur chloride oxide	²A^"	C_s
1233	ClS₂	Sulfur chloride	²A^"	C_s
1234	BrOO	Bromine dioxide
1235	OBrO	Bromine dioxide radical	²B₁	C_2v
1236	NF₂	Difluoroamino radical	²B₁	C_2v
1237	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1238	PF₂	Phosphorus difluoride
1239	PF₂⁺	Phosphorus difluoride cation
1240	FClO	chlorosyl fluoride	¹A^'	C_s
1241	F₂O	Difluorine monoxide	¹A₁	C_2v
1242	ClOF	Chlorine hypofluorite	¹A^'	C_s
1243	SF₂	sulfur difluoride	¹A₁	C_2v
1244	SF₂^-	sulfur difluoride anion	²A^'	C_s
1245	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1246	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1247	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1248	SCl₂	Sulfur dichloride	¹A₁	C_2v
1249	SeF₂	Selenium difluoride
1250	BrOCl	Bromine hypochlorite	¹A^'	C_s
1251	SeCl₂	Selenium Dichloride
1252	SBr₂	Sulfur dibromide
1253	SeBr₂	Selenium dibromide
1254	BrOBr	Bromine oxide	¹A₁	C_2v
1255	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1256	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1257	Br₃^-	tribromide anion
1258	SFCl	Sulfur chloride fluoride
1259	HCCF	Fluoroacetylene	¹Σ	C_∞v
1260	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1261	HCCCl	Chloroacetylene	¹Σ	C_∞v
1262	HCCBr	bromoacetylene	¹Σ	C_∞v
1263	HFCO	formyl fluoride	¹A^'	C_s
1264	HFCO⁺	formyl fluoride cation	²A^'	C_s
1265	COHCl	Formyl chloride	¹A^'	C_s
1266	COHBr	Formyl bromide	¹A^'	C_s
1267	BHF₂	Difluoroborane	¹A₁	C_2v
1268	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1269	CHCl₂	dichloromethyl radical	²B₁	C_2v
1270	CHCl₂	dichloromethyl radical	²A^'	C_s
1271	CHF₂	difluoromethyl radical	²A	C_s
1272	CHF₂⁺	difluoromethyl cation
1273	CHFCl	Chlorofluoromethyl radical
1274	CHFCl⁺	Chlorofluoromethyl cation
1275	CHCl₂⁺	dichloromethyl cation
1276	CHBr₂	dibromomethyl radical
1277	HOClO	Chlorous acid	¹A	C₁
1278	NHF₂	difluoramine
1279	NHCl₂	dichloroamine
1280	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1281	CH₂FCl	fluorochloromethane	¹A^'	C_s
1282	SiH₂F₂	difluorosilane
1283	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1284	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1285	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1286	CH₂FI	fluoroiodomethane
1287	CH₂Br₂	dibromomethane	¹A₁	C_2v
1288	CH₂I₂	Diiodomethane
1289	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1290	CH₃MgBr	Methyl Magnesium Bromide
1291	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1292	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1293	C₂H₃Br	vinyl bromide	¹A^'	C_s
1294	CH₂FOH	fluoromethanol
1295	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1296	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1297	CHClCH₃	1-chloroethyl radical	²A	C₁
1298	C₂H₅F	fluoroethane	¹A^'	C_s
1299	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1300	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1301	C₂H₅I	Ethyl iodide
1302	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1303	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1304	C₄	Carbon tetramer	³Σ_g	D_∞h
1305	C₄	Carbon tetramer
1306	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1307	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1308	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1309	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1310	C₄H₄	Tetrahedrane
1311	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1312	C₄H₆	1-Methylcyclopropene	¹A	C₁
1313	C₄H₆	Cyclobutene	¹A₁	C_2v
1314	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1315	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1316	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1317	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1318	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1319	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1320	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1321	C₄H₈	methylcyclopropane	¹A^'	C_s
1322	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1323	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1324	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1325	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1326	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1327	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1328	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1329	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1330	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1331	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1332	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1333	Li₃N	trilithium nitride	¹A^'	D_3h
1334	Li₃N	trilithium nitride	¹A₁	C_3v
1335	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1336	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1337	P₄	Phosphorus tetramer	¹A₁	T_d
1338	As₄	Arsenic tetramer	¹A₁	T_d
1339	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1340	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1341	H₂CNCN	cyanamide, methylene
1342	HNCCNH	Ethenediimine
1343	C₃H₃N	acrylonitrile	¹A^'	C_s
1344	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1345	CH₃N₃	methyl azide	¹A^'	C_s
1346	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1347	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1348	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1349	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1350	CH₅N₃	Guanidine	¹A	C₁
1351	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1352	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1353	H₂NCHCHNH₂	diaminoethylene
1354	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1355	CH₆N₃⁺	guanidinium	¹A₁	D₃
1356	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1357	CH₇N₃	triaminomethane
1358	C₄H₈	cyclobutane	¹A₁	D_2d
1359	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1360	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1361	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1362	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1363	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1364	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1365	N(SiH₃)₃	trisilylamine
1366	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1367	(CH₃)₃NH⁺	protonated trimethyl amine
1368	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1369	Na₂O₂	disodium dioxide
1370	K₂O₂	dipotassium dioxide
1371	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1372	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1373	ONNO	NO dimer	¹A_g	trans C2H
1374	ONNO	NO dimer	¹A₁	cis C2V
1375	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1376	CO₃^--	carbonate	¹A₁^'	D_3h
1377	CS₃^--	Carbonotrithioate
1378	NO₃	Nitrogen trioxide	²B₂	one short, two long
1379	NO₃^-	nitrate anion	¹A₁^'	D_3h
1380	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1381	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1382	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1383	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1384	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1385	SO₃^--	Sulfate dianion
1386	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1387	SeO₃	selenium trioxide	¹A₁^'	D_3h
1388	S₄	Sulfur tetramer
1389	S₄	Sulfur tetramer
1390	S₄	Sulfur tetramer
1391	HCO₃^-	bicarbonate anion
1392	HNO₃	Nitric acid	¹A^'	C_s
1393	HSO₃	Hydroxysulfonyl radical	²A	C₁
1394	NH₂NO₂	nitramide	¹A^'	C_s
1395	C₃H₂O	Propadienal
1396	C₃H₂O	Propadienal
1397	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1398	H₂CO₃	Carbonic acid	¹A₁	C_2v
1399	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1400	H₂SO₃	Sulfurous acid	¹A^'	C_s
1401	C₂H₃NO	Nitrosoethylene
1402	CH₃NCO	methylisocyante
1403	HOCH₂CN	cyanomethanol
1404	CH₃COO^-	acetate anion	¹A^'	eclipsed
1405	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1406	CH₃ONO	Methyl nitrite	¹A^'	C₁
1407	NH₂COOH	Carbamic acid	¹A^'	C_s
1408	NH₂COOH	Carbamic acid	¹A	C₁
1409	H₃BO₃	Boric acid	¹A^'	C_3h
1410	H₃AlO₃	Aluminum hydroxide
1411	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1412	C₃H₄O	allenol	¹A^'	C_s
1413	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1414	CH₂CHCHO	Acrolein	¹A^'	C_s
1415	CH₂CHCHO	Acrolein
1416	NH₂CONH₂	Urea	¹A	C₂
1417	NH₂CONH₂	Urea	¹A^'	C_s
1418	NH₂CONH₂	Urea	¹A₁	C_2v
1419	NH₂CSNH₂	Thiourea	¹A	C₂
1420	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1421	CH₃COOH	Acetic acid	¹A^'	C_s
1422	CH₃OCHO	methyl formate	¹A^'	C_s
1423	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1424	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1425	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1426	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1427	CH₂C(OH)NH₂	1-amino vinyl alchohol
1428	CH₃C(OH)=NH	Ethaninidic acid
1429	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1430	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1431	CH₃CONH₂	Acetamide	¹A^'	C₁
1432	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1433	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1434	CH₃CSNH₂	Ethanethioamide
1435	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1436	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1437	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1438	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1439	C₃H₅OH	Cyclopropanol	¹A	C₁
1440	C₃H₆O	2-Propen-1-ol	¹A	C₁
1441	C₃H₆O	Acetone enol	¹A^'	C_s
1442	C₃H₆O	Oxetane	¹A₁	C_2v
1443	C₃H₆O	Oxetane	¹A^'	C_s
1444	C₃H₆O	Propylene oxide	¹A	C₁
1445	CH₃CH₂CHO	Propanal	¹A^'	C_s
1446	CH₃COCH₃	Acetone	¹A₁	C_2v
1447	CH₃COCH₃^-	acetone anion	²A^'	C_s
1448	C₃H₆S	Thietane	¹A^'	C_s
1449	C₃H₆S	Thiirane, methyl-	¹A	C₁
1450	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1451	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1452	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1453	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
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	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1635	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1636	C₅H₁₂	Pentane	¹A₁	C_2v
1637	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1638	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1639	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1640	C₃H₂N₂	Malononitrile	¹A₁	C_s
1641	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1642	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1643	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1644	C₄H₄N	pyrrolide radical	²A₂	C_2v
1645	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1646	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1647	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1648	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1649	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1650	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1651	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1652	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1653	C₄H₅N	Pyrrole	¹A₁	C_2v
1654	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1655	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1656	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1657	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1658	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1659	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1660	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1661	C₅H₈	Spiropentane	¹A₁	D_2d
1662	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1663	C₄H₉N	Pyrrolidine	¹A^'	C_s
1664	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1665	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1666	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1667	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1668	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1669	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1670	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1671	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1672	B₂O₃	diboron trioxide
1673	B₂O₃	diboron trioxide
1674	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1675	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1676	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1677	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1678	PO₄^---	phosphate	¹A₁	T_d
1679	SO₄^--	sulfate	¹A₁	T_d
1680	HOONO₂	peroxy nitric acid	¹A	C₁
1681	HSO₄^-	bisulfate anion	¹A^'	C_s
1682	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1683	CHOCOOH	oxo acetic acid	¹A^'	C_s
1684	CHOOCHO	diformyl ether
1685	H₂SO₄	Sulfuric acid	¹A	C₁
1686	H₂SeO₄	Selenic acid	¹A	C₂
1687	C₃H₃NO	Isoxazole	¹A^'	C_s
1688	C₃H₃NO	Oxazole	¹A^'	C_s
1689	C₃H₃NS	Thiazole
1690	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1691	H₃PO₄	Phosphoric Acid	¹A	C₃
1692	C₄H₄O	Furan	¹A₁	C₂
1693	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1694	C₄H₄S	Thiophene	¹A₁	C_2v
1695	C₄H₄Se	selenophene
1696	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1697	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1698	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1699	C₃H₄O₂	propanedial	¹A	C₁
1700	C₃H₄O₂	propenalol	¹A^'	C_s
1701	HOCHCCHOH	allenediol	¹A	C₂
1702	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1703	C₂H₄O₃	trioxolane124	¹A	C₂
1704	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1705	CH₂CHCONH₂	Acrylamide	¹A	C_s
1706	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1707	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1708	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1709	H₂NCH₂COOH	Glycine	¹A^'	C_s
1710	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1711	C₄H₆O	cis-2-butenal	¹A	C_s
1712	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1713	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1714	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1715	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1716	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1717	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1718	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1719	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1720	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1721	CH₂CHSCHCH₂	Divinyl sulfide
1722	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1723	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1724	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1725	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1726	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1727	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1728	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1729	C₃H₇NO	dimethylformamide	¹A^'	C_s
1730	C₃H₇NO	Propanamide	¹A^'	C₁
1731	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1732	C₄H₈O	Cyclobutanol	¹A^'	C₁
1733	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1734	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1735	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1736	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1737	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1738	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1739	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1740	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
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	1-Hexyne	¹A^'	C_s
1867	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1868	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1869	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1870	C₆H₁₀	2-Hexyne	¹A^'	C₁
1871	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1872	C₆H₁₀	cyclohexene	¹A	C₂
1873	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1874	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1875	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1876	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1877	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1878	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1879	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1880	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1881	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1882	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1883	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1884	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1885	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1886	C₆H₁₂	Cyclohexane	¹A	twist boat
1887	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1888	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1889	C₆H₁₂	hex-1-ene	¹A^'	C_s
1890	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1891	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1892	C₆H₁₄	Hexane	¹A_g	C_2h
1893	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1894	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1895	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1896	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1897	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1898	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1899	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1900	CH₃N₅	5-Aminotetrazole	¹A	C₁
1901	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1902	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1903	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1904	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1905	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1906	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1907	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1908	C₅H₅N	Pyridine	¹A₁	C_2v
1909	B₃N₃H₆	borazine	¹A₁^'	D_3h
1910	C₆H₆	Fulvene	¹A₁	C_2v
1911	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1912	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1913	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1914	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1915	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1916	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1917	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1918	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1919	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1920	C₅H₉N	Pentanenitrile	¹A^'	C_s
1921	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1922	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1923	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1924	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1925	C₅H₁₁N	Piperidine	¹A^'	NH axial
1926	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1927	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1928	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1929	C₂O₄^--	oxalate anion	¹A₁	D_2d
1930	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1931	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1932	C₃H₂O₃	vinylene carbonate
1933	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1934	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1935	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1936	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1937	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1938	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1939	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1940	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1941	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1942	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1943	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1944	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1945	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1946	C₄H₅NS	4-Methylthiazole	¹A	C₁
1947	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1948	C₅H₆O	2H-Pyran
1949	C₅H₆O	2-methylfuran	¹A^'	C_s
1950	C₅H₆O	3-Methylfuran	¹A^'	C_s
1951	C₅H₆O	Pentadienal
1952	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1953	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1954	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1955	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1956	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1957	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1958	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1959	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1960	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1961	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1962	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1963	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1964	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1965	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1966	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1967	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1968	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1969	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1970	C₄H₇NO	Methacrylamide	¹A	C₁
1971	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1972	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1973	C₃H₇ONO	Propyl nitrite	¹A	C₁
1974	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1975	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1976	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1977	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1978	NH₂COOC₂H₅	Urethane	¹A	C₁
1979	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1980	C₅H₈O	Cyclopentanone	¹A	C₂
1981	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1982	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1983	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1984	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1985	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1986	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1987	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1988	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1989	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1990	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1991	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1992	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1993	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1994	C₄H₉NO	Butanamide	¹A	C₁
1995	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1996	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1997	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1998	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1999	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2000	C₅H₁₀O	Cyclopentanol	¹A	C₁
2001	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2002	C₅H₁₀O	Pentanal	¹A^'	C₁
2003	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2004	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2005	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2006	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2007	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2008	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2009	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2010	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2011	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2012	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2013	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2014	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2015	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2016	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2017	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2018	C₅H₁₂O	2-Pentanol	¹A	C₁
2019	C₅H₁₂O	3-Pentanol	¹A	C₁
2020	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2021	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2022	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2023	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2024	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2025	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2026	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2027	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2028	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2029	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2030	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2031	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2032	C₄F₂	difluorobutadiyne
2033	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2034	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2035	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2036	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2037	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2038	C₂ClF₃	Ethene, chlorotrifluoro-
2039	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2040	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2041	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2042	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2043	C₂Br₄	tetrabromoethene
2044	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2045	SiF₅^-	silicon pentafluoride anion
2046	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2047	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2048	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2049	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2050	SF₅	Sulfur pentafluoride	²A₁	C_4v
2051	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2052	BrF₅	bromine pentafluoride	¹A₁	C_4v
2053	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2054	IF₅	pentafluoroiodine
2055	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2056	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2057	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2058	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2059	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2060	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2061	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2062	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2063	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2064	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2065	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2066	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2067	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2068	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2069	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2070	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2071	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2072	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2073	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2074	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2075	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2076	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2077	C₄H₈O₂	Butanoic acid	¹A	C₁
2078	C₆H₅CH₂	benzyl radical	²B₁	C_s
2079	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2080	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2081	C₆H₅CH₃	toluene	¹A^'	C_s
2082	C₇H₈	Norbornadiene	¹A₁	C_2v
2083	C₇H₁₂	Norbornane	¹A₁	C_2v
2084	C₇H₁₄	cycloheptane	¹A	C₂
2085	C₇H₁₆	2-methylhexane	¹A	C₁
2086	C₇H₁₆	3-methylhexane	¹A	C₁
2087	C₇H₁₆	heptane	¹A₁	C_2v
2088	CH(CN)₃	tricyanomethane
2089	HN=C=C(CN)₂	Dicyanoketenimine
2090	C₆H₁₃N	cyclohexanamine	¹A	C₁
2091	C₆H₁₅N	triethylamine	¹A	C₃
2092	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2093	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2094	C₅H₄O₂	furfural	¹A^'	OCCO cis
2095	C₅H₄O₂	furfural	¹A^'	OCCO trans
2096	C₆H₅OH	phenol	¹A^'	C_s
2097	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2098	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2099	C₅H₈O₂	Acetylacetone	¹A	C₂
2100	C₇H₁₀	Norbornene
2101	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2102	C₆H₁₂O	Oxepane
2103	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2104	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2105	F₂CCCF₂	tetrafluoroallene
2106	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2107	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2108	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2109	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2110	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2111	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2112	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2113	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2114	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2115	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2116	C₆H₅Br	bromobenzene	¹A₁	C_2v
2117	C₈H₆	Calicene	¹A₁	C_2v
2118	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2119	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2120	C₈H₆	Pentalene	¹A_g	C_2h
2121	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2122	C₈H₈	cubane	¹A_1G	O_h
2123	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2124	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2125	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2126	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2127	C₈H₁₆	cyclooctane	¹A₁	D_4d
2128	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2129	C₈H₁₈	Octane	¹A_G	C_2h
2130	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2131	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2132	S₄N₄	Tetrasulfur tetranitride
2133	S₈	Octasulfur	¹A₁	D_4d
2134	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2135	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2136	C₆H₅OCH₃	Anisole	¹A^'	C_s
2137	C₅H₉NO₂	Proline	¹A	C₁
2138	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2139	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2140	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2141	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2142	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2143	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2144	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2145	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2146	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2147	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2148	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2149	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2150	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2151	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2152	C₆H₄Cl₂	1,4-dichlorobenzene
2153	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2154	C₉H₈	Indene	¹A^'	C_s
2155	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2156	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2157	C₉H₂₀	Nonane	¹A₁	C_2v
2158	C(CN)₄	tetracyanomethane	¹A₁	T_d
2159	C₅H₄N₄	purine	¹A	C_s
2160	C₈H₇N	Indole	¹A^'	C_s
2161	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2162	C₆H₅COOH	benzoic acid	¹A^'	C_s
2163	CH₃COC₆H₅	acetophenone	¹A	C₁
2164	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2165	C₃F₆	hexafluoropropene
2166	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2167	C₈H₁₈O	1-Octanol
2168	C₁₀H₈	Azulene	¹A₁	C_2v
2169	C₁₀H₈	naphthalene	¹A_g	D_2h
2170	C₁₀H₁₀	bullvalene
2171	C₁₀H₁₆	adamantane	¹A₁	T_d
2172	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2173	C₁₀H₂₂	Decane	¹A_G	C_2h
2174	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2175	C₄F₆	perfluorobutadiene	¹A	C₂
2176	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2177	C₃F₈	perfluoropropane	¹A₁	C_2v
2178	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2179	C₁₂H₈	biphenylene	¹A_g	D_2h
2180	C₁₂H₁₀	biphenyl	¹A	D₂
2181	C₁₂H₁₀	Heptalene	¹A	C₂
2182	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2183	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2184	S₂F₁₀	disulphur decafluoride
2185	C₁₃H₁₀	Fluorene
2186	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2187	C₁₄H₁₄	Bibenzyl	¹A	C₂
2188	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2189	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2190	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2191	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2192	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2193	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	Ti^-	Titanium atom anion	ti-
8	Ti⁺	Titanium atom cation	ti+
9	Sn	Tin atom	sn
10	Sn⁺	Tin cation	sn+
11	SiH₄⁺	Silane cation	sih4+
12	SnH₄	Stannane	snh4
13	Sb	Antimony atom	sb
14	SbH	Antimony monohydride	sbh
15	SbH₃	Stibine	sbh3
16	Cr	Chromium atom	cr
17	Te	Tellurium atom	te
18	Te⁺	Tellurium atom cation	te+
19	TeH	Telluryl radical	teh
20	H₂Te	Hydrogen Telluride	h2te
21	Mn	Manganese atom	mn
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	Fe	Iron atom	fe
25	Xe	Xenon atom	xe
26	XeH⁺	Xenon, protonated	xeh+
27	Co	Cobalt atom	cobalt
28	Ni	Nickel atom	ni
29	Cu₂	Copper diatomic	cu2
30	TiN	Titanium mononitride	tin
31	SbN	Antimony nitride	sbn
32	CuO	Copper Monoxide	cuo
33	TeO	Tellurium monoxide	teo
34	Te₂	Tellurium diatomic	te2
35	H₂ONH₃	Water Ammonia Dimer	h2onh3
36	KI	Potassium Iodide	ki
37	ZnF^-	Zinc monofluoride anion	znf-
38	ZnF⁺	Zinc monofluoride cation	znf+
39	AlI	Aluminum monoiodide	ali
40	SbF	Antimony monofluoride	sbf
41	SbCl	Antimony monochloride	sbcl
42	IO	Iodine monoxide	io
43	HOI	Hypoiodous acid	hoi
44	FHF	Hydrogen difluoride	fhf
45	H₂F₂	Hydrogen fluoride dimer	h2f2
46	SiH₃I	Silyl Iodide	sih3i
47	CuCN	Copper cyanide	cucn
48	HCNN	diazomethyl radical	hcnn
49	NH₂BHNH₂	diaminoborane	nh2bhnh2
50	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
51	SCTe	Carbon sulfide Telluride	scte
52	TeO₂	Tellurium Dioxide	teo2
53	CS₂H⁺	Carbon disulfide, protonated	cs2h+
54	HNNO	nitrosoazane	hnno
55	CH₃CO^-	Acetyl anion	ch3co-
56	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
57	H₂OH₂CO	water formaldehyde dimer	h2oh2co
58	CH₃OHH₂O	methanol water dimer	ch3ohh2o
59	H₂OCH₃OH	water methanol dimer	h2och3oh
60	INO	Nitrosyl iodide	ino
61	I₃^-	triiodide	i3-
62	CH₂ClI	chloroiodomethane	ch2cli
63	CH₂BrI	bromoiodomethane	ch2bri
64	CH₂CHF⁺	fluoroethene cation	ch2chf+
65	C₂H₃I	Vinyl iodide	c2h3i
66	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
67	XeF₂	Xenon difluoride	xef2
68	C₄H₄	cyclobutadiene	cbd
69	B(CH₃)₃	trimethylborane	bme3
70	SiH(CH₃)₃	trimethylsilane	trimsi
71	C₃H₇N	Azetidine	azet
72	Li₂O₂	dilithium dioxide	li2o2
73	CO₃	Carbon trioxide	co3
74	TeO₃	Tellurium trioxide	teo3
75	C₂H₂CO	cyclopropenone	c2h2co
76	HCCCHO	2-propynal	hcccho
77	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
78	H₂CS₃	thiocarbonic acid	h2cs3
79	C₃H₄O	2-Propyn-1-ol	c107197
80	C₃H₄O	Methylketene	c6004440
81	NH₂CONH₂⁺	Urea cation	urea+
82	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
83	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
84	HCOOHH₂O	Formic acid water dimer	hcoohh2o
85	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
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	C₂H₃N₃	1H-1,2,4-Triazole	c288880
107	C₄H₅N	2H-pyrrole	pyrrole2
108	C₄H₅N	3H-pyrrole	pyrrole3
109	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
110	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
111	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
112	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
113	C₄H₄O⁺	Furan cation	furan+
114	C₄H₈O	Furan, tetrahydro-	thf
115	C₄H₁₀O⁺	1-Butanol cation	butanol1+
116	CCl₄⁺	Carbon tetrachloride cation	ccl4+
117	CFClBrI	fluorochlorobromoiodomethane	cfclbri
118	CF₂I₂	difluorodiiodomethane	cf2i2
119	CCl₂I₂	dichlorodiiodomethane	ccl2i2
120	CBr₃I	tribromoiododmethane	cbr3i
121	CI₄	tetraiodomethane	ci4
122	SiI₄	silicon tetraiodide	sii4
123	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
124	CHClCCHCl	1,3-dichloroallene	chclcchcl
125	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
126	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
127	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
128	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
129	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
130	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
131	C₄H₉F	1-fluorobutane	butaf1
132	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
133	XeF₄	Xenon tetrafluoride	xef4
134	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
135	C₆H₆⁺	Benzene cation	c6h6+
136	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
137	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
138	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
139	C₆H₁₂	3-methylenepentane	c760214
140	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
141	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
142	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
143	C₅H₅N	E-2,4-pentadienenitrile	bdcn
144	Li₂CO₃	Lithium Carbonate	li2co3
145	C₄H₄O₂	2(5H)-Furanone	furanone
146	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
147	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
148	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
149	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
150	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
151	C₅H₁₀O	2-Pentanone	mpk
152	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
153	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
154	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
155	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
156	C₂FCl₃	fluorotrichloroethene	c2fcl3
157	SbCl₅	Antimony pentachloride	sbcl5
158	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
159	C₇H₈	cycloheptatriene	cht
160	C₇H₈	Quadricyclane	qucy
161	C₆H₇N	2-Methylpyridine	mp
162	C₆H₅NH₂	aniline	aniline
163	C₆H₁₃N	2-Methylpiperidine	pip2m
164	N₂O₅	Dinitrogen pentoxide	n2o5
165	C₆H₅O	phenoxy radical	phenoxy
166	C₅H₅NO	2(1H)-Pyridinone	c72762006
167	C₅H₅NO	2(3H)-Pyridinone	c9000048
168	C₅H₅NO	2(5H)-Pyridinone	c9000037
169	C₅H₅NO	2-Pyridinol	c109104
170	C₅H₅NO	3(2H)-Pyridinone	c9000004
171	C₅H₅NO	3(4H)-Pyridinone	c9000026
172	C₅H₅NO	3(6H)-Pyridinone	c9000015
173	C₅H₅NO	3-Pyridinol	c109002
174	C₅H₅NO	4(1H)-Pryidinone	c9000060
175	C₅H₅NO	4(3H)-Pryidinone	c9000059
176	C₅H₅NO	4-Pyridinol	c626642
177	C₆H₆O	2,4-Cyclohexadienone	c24599573
178	C₆H₅SH	Benzenethiol	phsh
179	C₄H₈O₂S	Sulfolane	sulfolane
180	CH(C₂H₃)₃	trivinyl methane	tvm
181	C₆H₁₂O	hexanal	c6h12o
182	CF₃COCl	trifluoroacetyl chloride	cf3cocl
183	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
184	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
185	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
186	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
187	CH₃C₆H₄CH₃	meta-xylene	mxylene
188	CH₃C₆H₄CH₃	paraxylene	pxylene
189	C₄O₄^--	squarate dianion	c4o4--
190	C₄H₄N₂O₂	Uracil	uracil
191	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
192	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
193	IF₇	Iodine heptafluoride	if7
194	C₆H₄F₂	metadifluorobenzene	mdfb
195	C₆H₅NO₂	Nitrobenzene	c6h5no2
196	C₆N₄^-	tetracyanoethylene anion	tcne-
197	Fe(CO)₅	Iron pentacarbonyl	ipc
198	Fe(C₅H₅)₂	ferrocene	fecp2
199	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
200	C₁₂H₈	Acenaphthylene	acenaph
201	C₁₄H₁₀	Phenanthrene	phenanthrene
202	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