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

List of which calculations are completed at B1B95 /3-21G*

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	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu^-	Copper atom anion	¹S	K_h
25	Cu⁺	Copper atom cation	¹S	K_h
26	LiH	Lithium Hydride	¹Σ	C_∞v
27	LiH^-	lithium hydride anion	²Σ	C_∞v
28	LiH⁺	lithium hydride cation	²Σ	C_∞v
29	NaH	sodium hydride	¹Σ	C_∞v
30	NaH^-	sodium hydride anion	²Σ	C_∞v
31	NaH⁺	sodium hydride cation	²Σ	C_∞v
32	KH	Potassium hydride	¹Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca	Calcium atom	¹S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	Zn	Zinc atom	¹S	K_h
44	BeH	beryllium monohydride	²Σ	C_∞v
45	BeH^-	berylium monohydride anion	¹Σ	C_∞v
46	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
47	MgH	magnesium monohydride	²Σ	C_∞v
48	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
49	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
50	CaH	Calcium monohydride	²Σ	C_∞v
51	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
52	TiH	Titanium monohydride	⁴Φ	C_∞v
53	ZnH	Zinc monohydride	²Σ	C_∞v
54	ZnH⁺	Zinc, protonated
55	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
56	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
57	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
58	BeH₂⁺	Beryllium dihydride cation
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹A₁	C_2v
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	BH⁺	boron monohydride cation	²Σ	C_∞v
79	AlH	aluminum monohydride	¹Σ	C_∞v
80	AlH^-	aluminum monohydride anion	²Π	C_∞v
81	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
82	ScH	Scandium monohydride	¹Σ	C_∞v
83	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
84	GaH	Gallium monohydride	¹Σ	C_∞v
85	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
86	BH₂	boron dihydride	²A₁	C_2v
87	BH₂^-	boron dihydride anion	³B₁	C_2v
88	BH₂^-	boron dihydride anion	¹A₁	C_2v
89	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
90	AlH₂	aluminum dihydride	²A₁	C_2v
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃⁺	boron trihydride cation	²E^'	D_3h
96	BH₃⁺	boron trihydride cation	²B₂	C_2v
97	BH₃⁺	boron trihydride cation		C_2v
98	AlH₃	aluminum trihydride	¹A₁^'	D_3h
99	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
100	AlH₃^-	aluminum trihydride anion		C_3v
101	AlH₃⁺	aluminum trihydride cation	²E	D_3h
102	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
103	ScH₃	Scandium trihydride	¹A₁^'	D_3h
104	ScH₃	Scandium trihydride	¹A₁	C_3v
105	GaH₃	Gallium trihydride	¹A₁^'	D_3h
106	BH₄	borohydride	²B₂	C_2v
107	BH₄^-	borohydride anion	¹A₁	T_d
108	C	Carbon atom	³P₀	K_h
109	C	Carbon atom	³P₁	K_h
110	C^-	Carbon atom anion	⁴S	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si	Silicon atom	¹S	K_h
115	Si^-	Silicon atom anion	⁴S	K_h
116	Si⁺	Silicon atom cation	²P	K_h
117	Ti	Titanium atom	³F	K_h
118	Ge	Germanium atom	³P	K_h
119	Ge^-	Germanium anion	⁴S	K_h
120	Ge⁺	Germanium cation	²P	K_h
121	Sn	Tin atom
122	Sn⁺	Tin cation
123	CH	Methylidyne	²Π_1/2	C_∞v
124	CH	Methylidyne	⁴Σ^-	C_∞v
125	CH^-	methylidyne anion	³Σ	C_∞v
126	CH⁺	Methylidyne cation	¹Σ	C_∞v
127	SiH	Silylidyne	²Π	C_∞v
128	SiH^-	silicon monohydride anion	³Σ	C_∞v
129	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
130	GeH	germylidene	²Π	C_∞v
131	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
132	CH₂	Methylene	³B₁	C_2v
133	CH₂	Methylene	³Σ_G	D_∞h
134	CH₂	Methylene	¹A₁	C_2v
135	CH₂^-	methylene anion	²B₁	C_2v
136	CH₂⁺	methylene cation	²A₁	C_2v
137	CH₂⁺	methylene cation	²Π	D_∞h
138	SiH₂	silicon dihydride	¹A₁	C_2v
139	SiH₂	silicon dihydride	³B₁	C_2v
140	SiH₂^-	silicon dihydride anion	²B₁	C_2v
141	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
142	GeH₂	germylene	¹A₁	C_2v
143	GeH₂^-	germylene anion	²B₁	C_2v
144	CH₃	Methyl radical	²A₁	D_3h
145	CH₃^-	methyl anion	¹A₁	C_3v
146	CH₃⁺	methyl cation	¹A₁^'	D_3h
147	SiH₃	Silyl radical	²A₁	C_3v
148	SiH₃^-	Silyl anion	¹A₁	C_3v
149	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
150	GeH₃	Germyl radical	²A₁	C_3v
151	GeH₃⁺	germyl cation	¹A₁^'	D_3h
152	CD₄	methane-d4	¹A₁	T_d
153	CH₂D₂	methane-d2	¹A₁	C_2v
154	CH₃D	methane-d	¹A₁	C_3v
155	CH₄	Methane	¹A₁	T_d
156	CH₄^-	Methane anion	²A₁	T_d
157	CH₄^-	Methane anion	²A₁	C_3v
158	CH₄⁺	Methane cation	²B₁	C_2v
159	CH₄⁺	Methane cation	²T₂	T_d
160	CH₄⁺	Methane cation	²B₂	D_2d
161	CHD₃	methane-d3	¹A₁	C_3v
162	SiH₂D₂	silane-d2
163	SiH₄	Silane	¹A₁	T_d
164	GeH₄	Germane	¹A₁	T_d
165	SnH₄	Stannane
166	SiH₅⁺	Silane, protonated
167	N	Nitrogen atom	⁴S	K_h
168	N^-	Nitrogen atom anion	³S	K_h
169	N⁺	Nitrogen atom cation	³P	K_h
170	P	Phosphorus atom	⁴S	K_h
171	P^-	Phosphorus atom anion	³P	K_h
172	P⁺	Phosphorus atom cation	³P	K_h
173	V	Vanadium atom	⁴F	K_h
174	V⁺	Vanadium atom cation	⁵D	K_h
175	As	Arsenic atomic	⁴S	K_h
176	As^-	Arsenic anion	³P	K_h
177	As⁺	Arsenic cation	³P	K_h
178	Sb	Antimony atom
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	SbH	Antimony monohydride
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	SbH₃	Stibine
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	Te	Tellurium atom
226	Te⁺	Tellurium atom cation
227	DO	Hydroxyl-d	²Π	C_∞v
228	OH	Hydroxyl radical	²Π	C_∞v
229	OH^-	hydroxide anion	¹Σ	C_∞v
230	OH⁺	hydoxyl cation	³Σ	C_∞v
231	OH⁺	hydoxyl cation	¹Σ	C_∞v
232	DS	Mercapto-d	²Π	C_∞v
233	HS	Mercapto radical	²Π	C_∞v
234	HS^-	mercapto anion	¹Σ	C_∞v
235	HS⁺	sulfur monohydride cation	³Σ	C_∞v
236	CrH	Chromium hydride	⁶Σ	C_∞v
237	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
238	HSe	Selenium monohydride	²Π	C_∞v
239	HSe^-	selenium monohydride anion	¹Σ	C_∞v
240	HSe⁺	selenium monohydride cation	³Σ	C_∞v
241	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
242	TeH	Telluryl radical
243	D₂O	Deuterium oxide	¹A₁	C_2v
244	H₂O	Water	¹A₁	C_2v
245	H₂O^-	water anion	²A₁	C_2v
246	H₂O^-	water anion	²A^'	C_s
247	H₂O⁺	water cation	²B₁	C_2v
248	HDO	Water-d1	¹A₁	C_2v
249	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
250	H₂S	Hydrogen sulfide	¹A₁	C_2v
251	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
252	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
253	H₂Se	Hydrogen selenide	¹A₁	C_2v
254	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
255	H₂Te	Hydrogen Telluride
256	H₃O⁺	hydronium cation	¹A₁	C_3v
257	H₃S⁺	Sulfonium cation	¹A₁	C_3v
258	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
259	F	Fluorine atom	²P	K_h
260	F^-	Fluorine atom anion	¹S	K_h
261	F⁺	Fluorine atom cation	³S	K_h
262	F⁺	Fluorine atom cation	¹D	K_h
263	Cl	Chlorine atom	²P	K_h
264	Cl^-	Chlorine atom anion	¹S	K_h
265	Cl⁺	Chlorine atom cation	³P	K_h
266	Cl⁺	Chlorine atom cation	¹D	K_h
267	Br	Bromine atom	²P	K_h
268	Br^-	Bromine atom anion	¹S	K_h
269	Br⁺	Bromine atom cation	³P	K_h
270	I	Iodine atom	²P	K_h
271	DF	Hydrofluoric acid-d	¹Σ	C_∞v
272	HF	Hydrogen fluoride	¹Σ	C_∞v
273	HF^-	hydrogen fluoride anion	²Σ	C_∞v
274	HF⁺	hydrogen fluoride cation	²Π	C_∞v
275	DCl	Hydrochloric acid-d	¹Σ	C_∞v
276	HCl	Hydrogen chloride	¹Σ	C_∞v
277	HCl^-	hydrogen chloride anion	²Σ	C_∞v
278	HCl⁺	hydrogen chloride cation	²Π	C_∞v
279	HBr	hydrogen bromide	¹Σ	C_∞v
280	HBr^-	hydrogen bromide anion	²Σ	C_∞v
281	HBr⁺	hydrogen bromide cation	²Π	C_∞v
282	HI	Hydrogen iodide	¹Σ	C_∞v
283	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
284	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
285	Ne	Neon atom	¹S	K_h
286	Ne	Neon atom
287	Ne^-	Neon atom anion	²S	K_h
288	Ne⁺	Neon atom cation	²P	K_h
289	Ar	Argon atom	¹S	K_h
290	Ar^-	Argon atom anion	²S	K_h
291	Ar⁺	Argon atom cation	²P	K_h
292	Kr	Krypton atom	¹S	K_h
293	Kr⁺	Krypton cation	²P	K_h
294	Xe	Xenon atom	¹S	K_h
295	HeLi⁺	Helium Lithium cation
296	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
297	ArH⁺	Argon hydride cation	¹Σ	C_∞v
298	KrH⁺	Protonated Krypton	¹Σ	C_∞v
299	XeH⁺	Xenon, protonated	¹Σ	C_∞v
300	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
301	Li₂	Lithium diatomic	¹Σ_g	D_∞v
302	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
303	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
304	NaLi	lithium sodium	¹Σ	C_∞v
305	NaLi^-	lithium sodium anion	²Σ	C_∞v
306	NaLi⁺	lithium sodium cation	²Σ	C_∞v
307	LiK	Lithium Potassium	¹Σ	C_∞v
308	Na₂	Sodium diatomic	¹Σ_g	D_∞h
309	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
310	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
311	NaK	Sodium Potassium	¹Σ	C_∞v
312	NaK⁺	Sodium Potassium diatomic cation		1
313	K₂	Potassium diatomic	¹Σ_g	D_∞h
314	LiBe	Lithium Beryllium	²Σ	C_∞v
315	LiMg	Lithium magnesium	²Σ	C_∞v
316	NaBe	Sodium Beryllium	²Σ	C_∞v
317	NaMg	Sodium Magnesium	²Σ	C_∞v
318	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
319	Be₂	Beryllium diatomic	³Π_g	D_∞h
320	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
321	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
322	BeMg	Beryllium Magnesium	¹Σ	C_∞v
323	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
324	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
325	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
326	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
327	LiB	Lithium boride	³Π	C_∞v
328	LiAl	Lithium Aluminum
329	NaAl	Sodium aluminum	¹Σ	C_∞v
330	BeB	Beryllium monoboride	²Π	C_∞v
331	B₂	Boron diatomic	³Σ_g	D_∞h
332	B₂	Boron diatomic	¹Σ_g	D_∞h
333	B₂	Boron diatomic	⁵Σ_u	D_∞h
334	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
335	B₂⁺	Boron diatomic cation	²Π	D_∞h
336	BAl	Boron Aluminum	³Σ	C_∞v
337	Al₂	Aluminum diatomic	³Σ_g	D_∞h
338	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
339	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
340	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
341	BGa	Boron Gallium	³Σ	C_∞v
342	AlGa	Aluminum Gallium	³Σ	C_∞v
343	AlGa	Aluminum Gallium	¹Σ	C_∞v
344	Ga₂	Gallium diatomic	³P_iu
345	HBBH	Diborane(2)	³Σ_G	D_∞h
346	LiBH₄	Lithium borohydride	¹A₁	C_3v
347	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
348	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
349	B₂H₆	Diborane	¹A_g	D_2h
350	B₂H₆⁺	Diborane cation
351	Al₂H₆	dialane	¹A_G	D_2h
352	Ga₂H₆	digallane	¹A_G	D_2h
353	LiC	Lithium Carbide	⁴Σ	C_∞v
354	BeC	Beryllium Carbide	³Σ^-	C_∞v
355	BeC	Beryllium Carbide
356	CaC	Calcium monocarbide
357	BC	boron monocarbide	⁴Σ^-	C_∞v
358	BC	boron monocarbide	²Π	C_∞v
359	BC^-	boron monocarbide anion	³Π_u	C_∞v
360	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
361	BC⁺	boron monocarbide cation	³Σ	C_∞v
362	BC⁺	boron monocarbide cation	¹Σ	C_∞v
363	AlC	Aluminum carbide	⁴Σ	C_∞v
364	BSi	Boron silicide	⁴Σ	C_∞v
365	BSi	Boron silicide	²Σ	C_∞v
366	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
367	C₂	Carbon diatomic	³Π_u	D_∞h
368	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
369	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
370	C₂⁺	carbon diatomic cation	²Π	D_∞h
371	SiC	silicon monocarbide	³Σ	C_∞v
372	SiC	silicon monocarbide	¹Σ	C_∞v
373	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
374	SiC⁺	silicon monocarbide cation	²Π	C_∞v
375	Si₂	Silicon diatomic	³Σ_g	D_∞h
376	Si₂	Silicon diatomic	¹Σ_g	D_∞h
377	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
378	Si₂⁺	silcon diatomic cation	²Π	D_∞h
379	GeC	Germanium monocarbide	¹Σ	C_∞v
380	GeC	Germanium monocarbide
381	SiGe	Silicon Germanium
382	Ge₂	Germanium diatomic	³Σ_g	D_∞h
383	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
384	C₂H	Ethynyl radical	²Σ	C_∞v
385	C₂H^-	Ethynyl anion	¹Σ	C_∞v
386	C₂H⁺	Ethynyl cation	³Π	C_∞v
387	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
388	ZnCH₂	Zinc methylene	³B₁	C_2v
389	ZnCH₂	Zinc methylene	¹A₁	C_2v
390	ZnCH₂	Zinc methylene	¹A^'	C_s
391	C₂H₂	Acetylene	¹Σ_g	D_∞h
392	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
393	C₂H₂⁺	acetylene cation
394	CCH₂	vinylidene	¹A₁	C_2v
395	CCH₂	vinylidene	³B₂	C_2v
396	H₂CC^-	vinylidene anion
397	HCCH^-	acetylene anion
398	HCCH^-	acetylene anion
399	Si₂H₂	disilyne
400	Si₂H₂	disilyne
401	Si₂H₂	disilyne
402	Si₂H₂	disilyne
403	CH₃Li	methyl lithium	¹A₁	C_3v
404	ZnCH₃	Zinc monomethyl	²A₁	C_3v
405	CH₂BH	methyleneborane	¹A₁	C_2v
406	C₂H₃	vinyl	²A^'	C_s
407	C₂H₃^-	vinyl anion	¹A^'	C_s
408	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
409	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
410	C₂H₄	Ethylene	¹A_g	D_2h
411	C₂H₄^-	Ethylene anion	²B_2g	D_2h
412	C₂H₄^-	Ethylene anion	²A_g	C_2h
413	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
414	C₂H₄⁺	Ethylene cation	²B₃	D₂
415	CH₃CH	methylmethylene	³A^"	C_s
416	CH₂SiH₂	silaethylene	¹A₁	C_2v
417	Si₂H₄	Disilene
418	Si₂H₄	Disilene
419	Si₂H₄	Disilene
420	CH₃BH₂	methylborane	¹A^'	C_s
421	C₂H₅	Ethyl radical	²A^'	C_s
422	C₂H₅^-	Ethyl anion	¹A^'	C_s
423	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
424	C₂H₆	Ethane	¹A_1g	D_3d
425	C₂H₆	Ethane	¹A₁^'	D_3h
426	C₂H₆⁺	ethane cation	²B_g	C_2h
427	C₂H₆⁺	ethane cation	²A_g	C_i
428	CH₃SiH₃	methyl silane	¹A₁	C₃
429	Si₂H₆	disilane	¹E_u	D_3d
430	GeH₃CH₃	methyl germane	¹A₁	C_3v
431	C₂H₇⁺	Ethane, protonated	¹A	C₂
432	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
433	LiN	Lithium Nitride	³Σ	C_∞v
434	LiN	Lithium Nitride	¹Σ	C_∞v
435	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
436	LiP	Lithium monophosphide
437	LiP	Lithium monophosphide
438	BeN	Beryllium mononitride	⁴Σ	C_∞v
439	BeN	Beryllium mononitride	²Π	C_∞v
440	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
441	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
442	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
443	MgN	Magnesium Nitride
444	MgN	Magnesium Nitride
445	BN^-	boron nitride anion	²Σ	C_∞v
446	AlN^-	aluminum mononitride anion	²Σ	C_∞v
447	AlN⁺	aluminum mononitride cation	²Π	C_∞v
448	BP	Boron monophosphide	³Π	C_∞v
449	BP	Boron monophosphide	¹Σ	C_∞v
450	AlP	Aluminum monophosphide	³Σ	C_∞v
451	AlP	Aluminum monophosphide	³Π	C_∞v
452	AlP	Aluminum monophosphide	¹Σ	C_∞v
453	GaN	Gallium mononitride	³Π	C_∞v
454	GaN	Gallium mononitride	¹Σ	C_∞v
455	GaP	Gallium monophosphide	³Σ	C_∞v
456	GaP	Gallium monophosphide	¹Σ	C_∞v
457	GaAs	Gallium arsenide	³Π
458	GaAs	Gallium arsenide	¹Σ
459	BN	boron nitride	³Π	C_∞v
460	BN	boron nitride	¹Σ	C_∞v
461	BN⁺	boron nitride cation	²Π	C_∞v
462	AlN	Aluminum nitride	³Π_i	C_∞v
463	AlN	Aluminum nitride	¹Σ	C_∞v
464	CN	Cyano radical	²Σ	C_∞v
465	CN^-	cyanide anion	¹Σ	C_∞v
466	CN⁺	Cyano cation	¹Σ	C_∞v
467	CP	Carbon monophosphide	²Σ	C_∞v
468	CP^-	carbon monophosphide anion	¹Σ	C_∞v
469	CP⁺	carbon monophosphide cation	³Σ	C_∞v
470	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
471	SiN	Silicon nitride	²Σ	C_∞v
472	SiN^-	silicon mononitride anion	¹Σ	C_∞v
473	SiN⁺	silicon mononitride cation	³Π	C_∞v
474	SiP	Silicon monophosphide	²Π	C_∞v
475	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
476	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
477	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
478	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
479	N₂	Nitrogen diatomic
480	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
481	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
482	PN	Phosphorus mononitride	¹Σ	C_∞v
483	PN^-	phosphorus nitride anion	²Π	C_∞v
484	PN⁺	phosphorus nitride cation	²Π	C_∞v
485	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
486	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
487	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
488	AsN	Arsenic mononitride	¹Σ	C_∞v
489	AsP	Arsenic monophosphide	¹Σ	C_∞v
490	As₂	Arsenic diatomic	¹Σ_g	D_∞h
491	HNC	hydrogen isocyanide	¹Σ	C_∞v
492	HCN	Hydrogen cyanide	¹Σ	C_∞v
493	HCN^-	Hydrogen cyanide anion	²A^'	C_s
494	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
495	HNC⁺	hydrogen isocyanide cation
496	HCP	Phosphaethyne	¹Σ	C_∞v
497	HCP⁺	Phosphaethyne cation
498	NNH	Dinitrogen monohydride	²A^'	C_s
499	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
500	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
501	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
502	LiNH₂	lithium amide
503	HBNH	Boranimine	¹Σ	C_∞v
504	CNH₂	Aminomethylidyne radical	²B₂	C_2v
505	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
506	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
507	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
508	HCNH	methyleneazane	²A^'	CS cis
509	HCNH	methyleneazane	²A^'	CS trans
510	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
511	H₂NN	Isodiazene
512	N₂H₂	(E)-diazene	¹A_g	C_2h
513	N₂H₂	(Z)-Diazene	¹A₁	C_2v
514	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
515	CH₂NH	Methanimine	¹A^'	C_s
516	CH₂NH⁺	Methanimine cation
517	CHNH₂	aminomethylene
518	CHNH₂⁺	Aminocarbene cation
519	CH₂PH	Phosphaethene	¹A^'	C_s
520	BH₂NH₂	Boranamine
521	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
522	N₂H₄	Hydrazine	¹A	C₂
523	N₂H₄⁺	hydrazine cation	²A_G	C_2h
524	P₂H₄	Diphosphine	¹A	C₂
525	CH₃NH₂	methyl amine	¹A^'	C_s
526	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
527	CH₃PH₂	Methyl phosphine	¹A^'	C_s
528	SiH₃NH₂	Silane, amino
529	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
530	BH₃PH₃	borane phosphine
531	BH₃NH₃	borane ammonia	¹A₁	C_3v
532	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
533	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
534	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
535	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
536	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
537	N₂H₇⁺	ammonia ammonium dimer
538	LiO	lithium oxide	²Σ	C_∞v
539	LiO^-	lithium oxide anion	¹Σ	C_∞v
540	LiO^-	lithium oxide anion	³Σ	C_∞v
541	LiO⁺	lithium oxide cation	¹Σ	C_∞v
542	LiS	Lithium monosulfide	²Π	C_∞v
543	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
544	NaO	sodium monoxide	²Σ	C_∞v
545	NaO^-	sodium oxide anion	¹Σ	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	TeO	Tellurium monoxide
647	Se₂	Selenium diatomic	³Σ_g	D_∞h
648	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
649	Se₂^-	selenium diatomic anion	²Π	D_∞h
650	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
651	Te₂	Tellurium diatomic
652	LiOH	lithium hydroxide	¹Σ	C_∞v
653	NaOH	sodium hydroxide	¹Σ	C_∞v
654	KOH	Potassium hydroxide	¹Σ	C_∞v
655	BeOH	beryllium monohydroxide	²A^'	C_s
656	BeOH	beryllium monohydroxide	²Σ	C_∞v
657	MgOH	magnesium hydroxide	²A^'	C_s
658	HBO	Boron hydride oxide	¹Σ	C_∞v
659	HBS	hydrogen boron sulfide	¹Σ	C_∞v
660	COH	Hydroxymethylidyne
661	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
662	HCO	Formyl radical	²A^'	C_s
663	HCO^-	formyl anion	¹A^'	C_s
664	HCO⁺	Formyl cation	¹Σ	C_∞v
665	HCS	Thioformyl radical	²A^'	C_s
666	HCS^-	Thioformyl anion	¹A^'	C_s
667	HCS⁺	Thioformyl cation	¹Σ	C_∞v
668	HNO	Nitrosyl hydride	¹A^'	C_s
669	HNO^-	Nitrosyl hydride anion	²A^"	C_s
670	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
671	NOH	Hydroxyimidogen	³A^"	C_s
672	NOH⁺	O-protonated nitric oxide	²A^'	C_s
673	HNS	Sulfur imide	¹A^'	C_s
674	HNS^-	Sulfur imide anion	²A	C_s
675	HO₂	Hydroperoxy radical	²A^"	C_s
676	HO₂^-	Hydroperoxy anion	¹A^'	C_s
677	HO₂⁺	Hydroperoxy cation	³A^"	C_s
678	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
679	HSO⁺	Sulfur Monoxide, S-protonated
680	SOH	Sulfur Hydroxide
681	SOH⁺	Sulfur Monoxide, protonated
682	HS₂	Thiosulfeno radical	²A^"	C_s
683	H₂CO	Formaldehyde	¹A₁	C_2v
684	H₂CO^-	formaldehyde anion	²A^'	C_s
685	H₂CO^-	formaldehyde anion
686	H₂CO⁺	formaldehyde cation	²B₂	C_2v
687	HOCH	hydroxycarbene	¹A^'	CS trans
688	HOCH	hydroxycarbene	¹A^'	CS cis
689	H₂CS	Thioformaldehyde	¹A₁	C_2v
690	H₂CS^-	thioformaldehyde anion
691	H₂CS^-	thioformaldehyde anion
692	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
693	H₂CSe	Selenoformaldehyde
694	H₂NO	nitroxide	²B₁	C_2v
695	H₂NO	nitroxide	²A^'	C_s
696	H₂O₂	Hydrogen peroxide	¹A	C₂
697	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
698	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
699	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
700	H₂OO	water oxide
701	HOSH	hydrogen thioperoxide
702	H₂S₂	Disulfane	¹A	C₂
703	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
704	H₂Se₂	hydrogen diselenide
705	CH₂OH	Hydroxymethyl radical	²A	C₁
706	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
707	CH₃O	Methoxy radical	²A^'	C₁
708	CH₃O^-	methoxy anion	¹A₁	C_3v
709	CH₃O⁺	Methoxy cation	³A₁	C_3v
710	CH₃S	thiomethoxy	²A^'	C_3v
711	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
712	NH₂OH	hydroxylamine	¹A^'	C_s
713	NH₂OH⁺	Hydroxylamine cation
714	NH₃O	Ammonia Oxide	¹A₁	C_3v
715	H₂POH	Phosphinous acid	¹A₁^'	CS trans
716	H₂POH	Phosphinous acid	¹A₁^'	CS cis
717	H₃PO	Phosphine oxide	¹A₁	C_3v
718	NH₂SH	Thiohydroxylamine
719	NH₂SH	Thiohydroxylamine
720	NH₃S	sulfidoazane
721	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
722	CH₃OH	Methyl alcohol	¹A^'	C_s
723	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
724	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
725	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
726	CH₃OH⁺	Methyl alcohol cation	²A	C₁
727	CH₃SH	Methanethiol	¹A^'	C_s
728	CH₃SH⁺	Methanethiol cation	²A^"	C_s
729	SiH₃OH	silanol
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	NaF	sodium fluoride	¹Σ	C_∞v
740	NaF^-	sodium fluoride anion	²Σ	C_∞v
741	NaF⁺	sodium fluoride cation	²Σ	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	CuF	Copper monofluoride	¹Σ	C_∞v
746	LiBr	Lithium Bromide	¹Σ	C_∞v
747	LiBr^-	lithium bromide anion	²Σ	C_∞v
748	LiBr⁺	lithium bromide cation	²Π	C_∞v
749	CuCl	Copper monochloride	¹Σ	C_∞v
750	NaBr	Sodium Bromide	¹Σ	C_∞v
751	NaBr^-	sodium bromide anion	²Σ	C_∞v
752	LiI	Lithium Iodide
753	NaI	Sodium Iodide
754	LiF^-	lithium fluoride anion	²Σ	C_∞v
755	LiF⁺	lithium fluoride cation	²Π	C_∞v
756	BeF	Beryllium monofluoride	²Σ	C_∞v
757	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
758	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
759	BeCl	beryllium monochloride	²Σ	C_∞v
760	MgF	Magnesium monofluoride	²Σ	C_∞v
761	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
762	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
763	CaF	Calcium monofluoride	²Σ	C_∞v
764	MgCl	magnesium monochloride	²Σ	C_∞v
765	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
766	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
767	CaCl	calcium monochloride	²Σ	C_∞v
768	TiCl	Titanium Monochloride	⁴Σ	C_∞v
769	ZnF	Zinc monofluoride	²Σ	C_∞v
770	ZnCl	Zinc monochloride	²Σ	C_∞v
771	CaBr	Calcium monobromide
772	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
773	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
774	BF	Boron monofluoride	¹Σ	C_∞v
775	BF^-	Boron monofluoride anion	²Π	C_∞v
776	BF⁺	Boron monofluoride cation	²Σ	C_∞v
777	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
778	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
779	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
780	BCl	boron monochloride	¹Σ	C_∞v
781	BCl^-	boron monochloride anion	²Π	C_∞v
782	BCl⁺	boron monochloride cation	²Σ	C_∞v
783	AlCl	Aluminum monochloride	¹Σ	C_∞v
784	AlCl^-	aluminum monochloride anion	²Π	C_∞v
785	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
786	ScF	Scandium monofluoride	¹Σ	C_∞v
787	BBr	Boron monobromide	¹Σ	C_∞v
788	GaF	Gallium monofluoride	¹Σ	C_∞v
789	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
790	AlBr	Aluminum monobromide
791	GaCl	Gallium monochloride	¹Σ_G	C_∞v
792	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
793	AlI	Aluminum monoiodide
794	GaBr	Gallium monobromide
795	CF	Fluoromethylidyne	²Π	C_∞v
796	CF^-	carbon monofluoride anion	³Σ	C_∞v
797	CF^-	carbon monofluoride anion	¹Σ	C_∞v
798	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
799	CCl	carbon monochloride	²Π	C_∞v
800	CCl^-	carbon monochloride anion	³Σ	C_∞v
801	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
802	SiF	silicon monofluoride	²Π	C_∞v
803	SiF^-	silicon monofluoride anion	³Σ	C_∞v
804	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
805	SiCl	Clorosilylidyne	²Π	C_∞v
806	SiCl^-	silicon monochloride anion	³Σ	C_∞v
807	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
808	CBr	Carbon monobromide	²Π	C_∞v
809	GeF	Germanium monofluoride	²Π	C_∞v
810	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
811	GeCl	Germanium monochloride	²Π	C_∞v
812	GeCl⁺	Germanium monochloride cation
813	SiBr	Silicon monobromide	²Π	C_∞v
814	SiBr⁺	Silicon monobromide cation
815	NF	nitrogen fluoride	³Σ	C_∞v
816	NF	nitrogen fluoride	¹Σ	C_∞v
817	NF^-	nitrogen monofluorine anion	²Π	C_∞v
818	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
819	NCl	nitrogen monochloride	³Σ	C_∞v
820	NCl	nitrogen monochloride	¹Σ	C_∞v
821	NCl^-	nitrogen monochloride anion	²Π	C_∞v
822	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
823	PF	phosphorus monofluoride	³Σ	C_∞v
824	PF	phosphorus monofluoride	¹Δ	C_∞v
825	PF^-	phosphorus monofluoride anion	²Π	C_∞v
826	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
827	PCl	phosphorus chloride	³Σ	C_∞v
828	PCl	phosphorus chloride	¹Σ	C_∞v
829	PCl^-	phosphorus monochloride anion	²Π	C_∞v
830	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
831	AsF	Arsenic monofluoride	³Σ	C_∞v
832	AsF	Arsenic monofluoride	¹Δ	C_∞v
833	NBr	nitrogen monobromide	³Σ^-	C_∞v
834	AsCl	Arsenic monochloride	³Σ	C_∞v
835	PBr	Phosphorus monobromide
836	FO	Oxygen monofluoride	²Π	C_∞v
837	FO^-	flourine oxide anion	¹Σ	C_∞v
838	FO⁺	fluorine monoxide cation	³Σ	C_∞v
839	ClO	Monochlorine monoxide	²Π	C_∞v
840	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
841	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
842	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
843	SF	Monosulfur monofluoride	²Π	C_∞v
844	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
845	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
846	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
847	SCl	sulfur monochloride	²Π	C_∞v
848	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
849	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
850	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
851	BrO	Bromine monoxide	²Π	C_∞v
852	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
853	BrO⁺	Bromine monoxide cation
854	SeF	Selenium monofluoride	²Π	C_∞v
855	SBr	Sulfur monobromide radical
856	SBr⁺	Sulfur monobromide cation
857	SeCl	Selenium monochloride	²Π	C_∞v
858	SeBr	Selenium monobromide
859	BrCl	Bromine monochloride	¹Σ	C_∞v
860	F₂	Fluorine diatomic	¹Σ_g	D_∞h
861	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
862	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
863	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
864	ClF^-	clorine monofluoride anion	²Σ	C_∞v
865	ClF⁺	clorine monofluoride cation	²Π	C_∞v
866	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
867	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
868	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
869	BrF	Bromine monofluoride	¹Σ	C_∞v
870	BrF^-	bromine fluoride anion	²Σ	C_∞v
871	BrF⁺	bromine fluoride cation	²Π	C_∞v
872	BrCl^-	bromine chloride anion	²Σ	C_∞v
873	BrCl⁺	bromine chloride cation	²Π	C_∞v
874	IF	Iodine monofluoride	¹Σ	C_∞v
875	Br₂	Bromine diatomic	¹Σ_g	D_∞h
876	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
877	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
878	ICl	Iodine monochloride	¹Σ	C_∞v
879	IBr	Iodine monobromide	¹Σ	C_∞v
880	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
881	HCF	Fluoromethylene	¹A^'	C_s
882	HCF	Fluoromethylene	³A^"	C_s
883	HCCl	Chloromethylene	¹A^'	C_s
884	HCCl	Chloromethylene	³A^"	C_s
885	HSiF	fluorosilylene
886	HSiCl	Chlorosilylene
887	HSiBr	monobromosilylene
888	CHBr	bromomethylene	¹A^'	C_s
889	CHBr	bromomethylene	³A^"	C_s
890	HOF	Hypofluorous acid	¹A^'	C_s
891	DOCl	Hypochlorous acid-d	¹A^'	C_s
892	HOCl	hypochlorous acid	¹A^'	C_s
893	HOCl⁺	hypochlorous acid cation
894	HOBr	Hypobromous acid	¹A^'	C_s
895	HOBr⁺	Hypobromous acid cation	²A^"	C_s
896	HOI	Hypoiodous acid
897	F₂H⁺	Fluorine, protonated	¹A^'	C_s
898	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
899	ClFH⁺	Chlorine fluoride, F-protonated
900	FClH⁺	Chlorine fluoride, Cl-protonated
901	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
902	CH₂Br	bromomethyl radical	²A^'	C_s
903	CH₂Br	bromomethyl radical
904	CH₂F	fluoromethyl radical	²A	C_s
905	CH₂F⁺	fluoromethyl cation
906	CH₂Cl⁺	chloromethyl cation
907	CH₂Cl	chloromethyl radical	²A^'	C_s
908	CH₂Cl	chloromethyl radical	²B₁	C_2v
909	NH₂F	monofluoroamine	¹A^'	C_s
910	NH₂Cl	chloramine	¹A^'	C_s
911	CH₃F⁺	methyl fluoride cation
912	CD₃F	methylfluoride-d3	¹A₁	C_3v
913	CH₃F	Methyl fluoride	¹A₁	C_3v
914	CD₃Cl	methyl chloride d3	¹A₁	C_3v
915	CH₃Cl	Methyl chloride	¹A₁	C_3v
916	CH₃Cl⁺	Methyl chloride cation
917	SiH₃F	monofluorosilane	¹A₁	C_3v
918	SiH₃Cl	chlorosilane	¹A₁	C₁
919	CH₃Br	methyl bromide	¹A₁	C_3v
920	GeH₃F	monofluorogermane
921	GeH₃Cl	monochlorogermane
922	SiH₃Br	bromosilane	¹A₁	C_3v
923	CH₃I	methyl iodide	¹A₁	C_3v
924	SiH₃I	Silyl Iodide
925	NH₃Cl⁺	protonated monochloroammonia
926	CH₃ClH⁺	methyl chloride, protonated
927	NH₄Cl	Ammonium chloride
928	LiNe⁺	Lithium Neon cation
929	Ne₂	Neon diatomic	¹Σ_g	D_∞h
930	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
931	Ar₂	Argon diatomic	¹S_g	D_∞h
932	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
933	Li₃	Lithium trimer	²B₂	C_2v
934	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
935	C₃	carbon trimer	¹Σ_g	D_∞h
936	C₃	carbon trimer	¹A₁	C_2v
937	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
938	SiC₂	Silicon dicarbide
939	C₃H₃	cyclopropenyl radical	²A^'	C_s
940	C₃H₃	Propargyl radical	²B₁	C_s
941	C₃H₃^-	Propargyl anion	¹A^'	C_s
942	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
943	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
944	C₃H₄	cyclopropene	¹A₁	C_2v
945	CH₂CCH₂	allene	¹A₁	D_2d
946	CH₃CCH	propyne	¹A^'	C_3v
947	C₃H₅	Allyl radical	²A₂	C_2v
948	C₃H₅⁺	Allyl cation	¹A₁	C_2v
949	CH₃CHCH	1-propenyl radical	²A^'	C_s
950	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
951	C₃H₆	Cyclopropane	¹A₁^'	D_3h
952	CH₂CHCH₃	Propene	¹A^'	C_s
953	C₃H₇	n-Propyl radical	²A^"	C₁
954	C₃H₇⁺	cyclopropane, protonated
955	CH₃CHCH₃	Isopropyl radical	²A	C₂
956	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
957	C₃H₈	Propane	¹A₁	C_2v
958	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
959	Si₃H₈	trisilane
960	LiCN	lithium cyanide	¹Σ	C*V LiCN
961	LiCN	lithium cyanide	¹A^'	C_s
962	LiCN	lithium cyanide	¹Σ	C*V LiNC
963	NaCN	Sodium Cyanide	¹Σ	C_∞v
964	NaCN	Sodium Cyanide	¹A	C_s
965	NaCN	Sodium Cyanide	¹Σ	C_∞v
966	KCN	Potassium cyanide	¹Σ	C_∞v
967	KCN	Potassium cyanide	¹Σ	C_∞v
968	KCN	Potassium cyanide	¹A^'	C_s
969	ZnCN	Zinc monocyanide	²Σ	C_∞v
970	ZnNC	Zinc isocyanide	²Σ	C_∞v
971	AlCN	Aluminum monocyanide
972	AlNC	Aluminum isocyanide
973	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
974	CNN	Diazocarbene
975	NCN	Cyanoimidogen	³Σ_g	D_∞h
976	NCN	Cyanoimidogen	¹Σ_g	D_∞h
977	N₃	azide radical	²Π_g	D_∞h
978	N₃⁺	azide cation	³Σ_g	D_∞h
979	N₃⁺	azide cation	³Σ	C_∞v
980	HCCN	cyanomethylene	³A^"	C_s
981	HCCN	cyanomethylene	³Σ	C_∞v
982	HCCN	cyanomethylene
983	HN₃	hydrogen azide	¹A^'	C_s
984	HN₃⁺	Hydrazoic acid cation
985	HNCNH	diiminomethane	¹A	C₂
986	CH₂N₂	diazirine	¹A₁	C_2v
987	CH₂NN	diazomethane	¹A₁	C_2v
988	NH₂CN	cyanamide	¹A₁	C_2v
989	HNNNH⁺	1,2-Triazadienium
990	NH₂NN⁺	hydrazoic acid, protonated
991	CH₃CN	Acetonitrile	¹A₁	C_3v
992	CH₃CN^-	acetonitrile anion	²E	C_3v
993	CH₃CN^-	acetonitrile anion	²A^'	C_s
994	CH₃CN⁺	Acetonitrile cation	²E	C_3v
995	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
996	CH₃NC	methyl isocyanide	¹A₁	C_3v
997	CHNCH₂	2H-Azirine
998	CHNHCH	1H-Azirine
999	H₂CCNH	Ethenimine
1000	H₂CNCH	methyleneaminomethylene
1001	HCCNH₂	Ethynamine
1002	HCNCH₂⁺	2H-Azirine cation
1003	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1004	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1005	NH₂CNH⁺	cyanamide, cn protonated
1006	NH₃CN⁺	cyanamide, amine protonated
1007	CH₂CHNH	vinylazine	²A^"	CS cis
1008	CH₂CHNH	vinylazine	²A^"	CS trans
1009	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1010	NHCHNH₂	aminomethanimine	¹A	C₁
1011	C₂H₅N	Aziridine	¹A^'	C₁
1012	CH₂CHNH₂	aminoethene	¹A	C₁
1013	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1014	CH₃CHNH	ethanimine	¹A^'	CS NH up
1015	CH₃CHNH	ethanimine	¹A^'	CS NH down
1016	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1017	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1018	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1019	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1020	CH₃CH₂NH₂	Ethylamine
1021	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1022	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1023	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1024	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1025	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1026	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1027	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1028	Li₂S	dilithium sulfide	¹A₁	C_2v
1029	Na₂O	disodium monoxide	¹Σ_g	Linear
1030	Na₂O	disodium monoxide	¹A₁	C_2v
1031	Na₂S	Sodium sulfide
1032	Na₂S	Sodium sulfide
1033	LiO₂	Lithium dioxide
1034	NaO₂	Sodium superoxide
1035	CCO	Dicarbon monoxide	³Σ	C_∞v
1036	CCO	Dicarbon monoxide	¹Π	C_∞v
1037	CNO^-	fulminate	¹Σ	C_∞v
1038	NCO	isocyanato radical	²Π	C_∞v
1039	NCO^-	cyanate	¹Σ	C_∞v
1040	SCN	thiocyanato radical	²Π	C_∞v
1041	BO₂	Boron dioxide	²A^'	D_∞h
1042	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1043	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1044	N₂O	Nitrous oxide	¹Σ	C_∞v
1045	N₂O^-	Nitrous oxide anion	²A^'	C_s
1046	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1047	NNS	Nitrogen sulfide	¹Σ	C_∞v
1048	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1049	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1050	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1051	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1052	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1053	OCS	Carbonyl sulfide	¹Σ	C_∞v
1054	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1055	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1056	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1057	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1058	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1059	TiO₂	Titanium dioxide	¹A₁	C_2v
1060	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1061	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1062	OCSe	Carbonyl selenide	¹Σ	C_∞v
1063	SCSe	Carbon sulfide selenide
1064	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1065	CSe₂	Carbon diselenide	¹A₁	D_∞h
1066	SCTe	Carbon sulfide Telluride
1067	NO₂	Nitrogen dioxide	²A₁	C_2v
1068	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1069	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1070	NSO	sulfinyl amidogen
1071	PO₂	Phosphorus dioxide	²A₁	C_2v
1072	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1073	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1074	SNO	Nitrogen oxide sulfide
1075	AsO₂	Aresenic dioxide	²A₁	C_2v
1076	O₃	Ozone	¹A₁	C_s
1077	O₃^-	Ozone anion	²B₁	C_2v
1078	O₃⁺	Ozone cation	²A₁	C_2v
1079	SO₂	Sulfur dioxide	¹A₁	C_2v
1080	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1081	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1082	SSO	Disulfur monoxide	¹A^'	C_s
1083	S₃	Sulfur trimer	¹A₁	C_2v
1084	S₃	Sulfur trimer
1085	S₃^-	Sulfur trimer anion	²B₁	C_2v
1086	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1087	SeO₂	Selenium dioxide	¹A₁	C_2v
1088	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1089	TeO₂	Tellurium Dioxide
1090	HCCO	ketenyl radical	²Π	C_∞v
1091	HCCO	ketenyl radical	²A^"	C_s
1092	HCNO	fulminic acid	¹Σ	C_∞v
1093	HCNO	fulminic acid	¹A^'	C_s
1094	HNCO	Isocyanic acid	¹A^'	C_s
1095	HOCN	cyanic acid	¹A^'	C_s
1096	HNCS	Isothiocyanic acid
1097	HNCS	Isothiocyanic acid
1098	HSCN	thiocyanic acid	¹A^'	C_s
1099	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1100	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1101	HCOO	formate neutral radical	²A^'	C_s
1102	HOCO	Hydrocarboxyl radical	¹A^'	cis
1103	HOCO	Hydrocarboxyl radical	¹A^'	trans
1104	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1105	HNO₂	Nitrous acid	¹A^'	C_s
1106	HNO₂⁺	nitrous acid cation	²A^'	C_s
1107	O₃H⁺	protonated ozone	¹A^'	C_s
1108	O₃H⁺	protonated ozone
1109	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1110	C₂H₂O	Oxirene	¹A₁	C_2v
1111	CH₂CO	Ketene	¹A₁	C_2v
1112	CH₂CO⁺	Ketene cation	²B₁	C_2v
1113	HCCOH	ethynol	¹A^'	C_s
1114	CH₂CS	Thioketene
1115	Be(OH)₂	Beryllium hydroxide
1116	Be(OH)₂	Beryllium hydroxide
1117	Be(OH)₂	Beryllium hydroxide
1118	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1119	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1120	NH₂NO	Nitrosamide	¹A	C₁
1121	CH₂O₂	Dioxirane	¹A₁	C_2v
1122	H₂COO	Dioxymethyl radical	²A^'	C_s
1123	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1124	HCOOH	Formic acid	¹A^'	C_s
1125	HCOOH	Formic acid
1126	H₂O₃	Hydrogen trioxide	¹A	C₂
1127	HSSSH	trisulfane	¹A	C₂
1128	HSSSH	trisulfane	¹A^'	C_s
1129	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1130	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1131	BH₃CO	Borane carbonyl	¹A₁	C_3v
1132	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1133	CH₂CHO	Vinyloxy radical	²A^"	C_s
1134	CH₂COH⁺	ketene, protonated
1135	CH₃CO	Acetyl radical	²A^'	C_s
1136	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1137	CH₂NOH	formaldoxime	¹A^'	C_s
1138	CH₃NO	nitrosomethane	¹A^'	C_s
1139	CHONH₂	formamide	¹A^'	Planar
1140	CHONH₂	formamide	¹A	Non-Planar
1141	CNOH₃	1,2-oxaziridine	¹A	C₁
1142	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1143	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1144	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1145	CHSNH₂	thioformamide
1146	NHCHSH	Methanimidothioic acid
1147	CH₂OOH	CH2OOH radical	²A	C₁
1148	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1149	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1150	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1151	C₂H₄O⁺	ethylene oxide cation
1152	CH₂CHOH	ethenol	¹A^'	C_s
1153	CH₃CHO	Acetaldehyde	¹A^'	C_s
1154	CH₃CHO⁺	acetaldehyde cation
1155	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1156	C₂H₄S	Thiirane	¹A₁	C_2v
1157	CH₂CHSH	Ethenethiol
1158	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1159	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1160	NH₂CHOH⁺	Formamide, O-protonated
1161	CH₂(OH)₂	methanediol	¹A	C₂
1162	CH₃OOH	Methyl peroxide	¹A	C₁
1163	CH₃SSH	Hydrogen methyl disulfide
1164	HSCH₂SH	Methanedithiol
1165	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1166	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1167	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1168	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1169	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1170	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1171	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1172	CH₃OCH₂	methoxymethyl radical	²A	C₁
1173	NH₂CH₂OH	aminomethanol
1174	CH₃CH₂OH	Ethanol	¹A^'	C_s
1175	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1176	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1177	CH₃CH₂SH	ethanethiol	¹A	C₁
1178	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1179	CH₃SCH₃⁺	dimethyl sulfide cation
1180	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1181	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1182	H₂OCH₃OH	water methanol dimer	¹A	C₁
1183	CuF₂	Copper difluoride	²Π_g	D_∞h
1184	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1185	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1186	FCN	Cyanogen fluoride	¹Σ	C_∞v
1187	ClCN	chlorocyanogen	¹Σ	C_∞v
1188	BrCN	Cyanogen bromide	¹Σ	C_∞v
1189	ICN	Cyanogen iodide	¹Σ	C_∞v
1190	FBO	Boron monofluoride monoxide
1191	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1192	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1193	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1194	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1195	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1196	BeBr₂	Beryllium bromide
1197	CaBr₂	Calcium dibromide
1198	FCO	Carbonyl fluoride	²A^'	C_s
1199	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1200	ClCO	carbonyl monochloride	²A^'	C_s
1201	BF₂	Boron difluoride radical	²A₁	C_2v
1202	FNO	Nitrosyl fluoride	¹A^'	C_s
1203	ClNO	Nitrosyl chloride	¹A^'	C_s
1204	FNS	Thionitrosyl fluoride	¹A^'	C_s
1205	FSN	Thiazyl fluoride	¹A^'	C_s
1206	OPCl	Phosphorus oxychloride
1207	BrNO	Nitrosyl bromide	¹A^'	C_s
1208	INO	Nitrosyl iodide	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	I₃^-	triiodide
1259	SFCl	Sulfur chloride fluoride
1260	HCCF	Fluoroacetylene	¹Σ	C_∞v
1261	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1262	HCCCl	Chloroacetylene	¹Σ	C_∞v
1263	HCCBr	bromoacetylene	¹Σ	C_∞v
1264	HFCO	formyl fluoride	¹A^'	C_s
1265	HFCO⁺	formyl fluoride cation	²A^'	C_s
1266	COHCl	Formyl chloride	¹A^'	C_s
1267	COHBr	Formyl bromide	¹A^'	C_s
1268	BHF₂	Difluoroborane	¹A₁	C_2v
1269	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1270	CHCl₂	dichloromethyl radical	²B₁	C_2v
1271	CHCl₂	dichloromethyl radical	²A^'	C_s
1272	CHF₂	difluoromethyl radical	²A	C_s
1273	CHF₂⁺	difluoromethyl cation
1274	CHFCl	Chlorofluoromethyl radical
1275	CHFCl⁺	Chlorofluoromethyl cation
1276	CHCl₂⁺	dichloromethyl cation
1277	CHBr₂	dibromomethyl radical
1278	HOClO	Chlorous acid	¹A	C₁
1279	NHF₂	difluoramine
1280	NHCl₂	dichloroamine
1281	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1282	CH₂FCl	fluorochloromethane	¹A^'	C_s
1283	SiH₂F₂	difluorosilane
1284	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1285	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1286	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1287	CH₂FI	fluoroiodomethane
1288	CH₂Br₂	dibromomethane	¹A₁	C_2v
1289	CH₂ClI	chloroiodomethane
1290	CH₂BrI	bromoiodomethane
1291	CH₂I₂	Diiodomethane
1292	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1293	CH₃MgBr	Methyl Magnesium Bromide
1294	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1295	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1296	C₂H₃Br	vinyl bromide	¹A^'	C_s
1297	C₂H₃I	Vinyl iodide
1298	CH₂FOH	fluoromethanol
1299	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1300	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1301	CHClCH₃	1-chloroethyl radical	²A	C₁
1302	C₂H₅F	fluoroethane	¹A^'	C_s
1303	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1304	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1305	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1306	XeF₂	Xenon difluoride
1307	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1308	C₄	Carbon tetramer	³Σ_g	D_∞h
1309	C₄	Carbon tetramer
1310	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1311	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1312	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1313	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1314	C₄H₄	cyclobutadiene	¹A_g	D_2h
1315	C₄H₄	Tetrahedrane
1316	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1317	C₄H₆	1-Methylcyclopropene	¹A	C₁
1318	C₄H₆	Cyclobutene	¹A₁	C_2v
1319	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1320	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1321	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1322	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1323	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1324	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1325	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1326	C₄H₈	methylcyclopropane	¹A^'	C_s
1327	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1328	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1329	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1330	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1331	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1332	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1333	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1334	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1335	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1336	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1337	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1338	Li₃N	trilithium nitride	¹A^'	D_3h
1339	Li₃N	trilithium nitride	¹A₁	C_3v
1340	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1341	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1342	P₄	Phosphorus tetramer	¹A₁	T_d
1343	As₄	Arsenic tetramer	¹A₁	T_d
1344	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1345	H₂CNCN	cyanamide, methylene
1346	HNCCNH	Ethenediimine
1347	C₃H₃N	acrylonitrile	¹A^'	C_s
1348	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1349	CH₃N₃	methyl azide	¹A^'	C_s
1350	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1351	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1352	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1353	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1354	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1355	CH₅N₃	Guanidine	¹A	C₁
1356	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1357	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1358	H₂NCHCHNH₂	diaminoethylene
1359	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1360	CH₆N₃⁺	guanidinium	¹A₁	D₃
1361	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1362	CH₇N₃	triaminomethane
1363	C₄H₈	cyclobutane	¹A₁	D_2d
1364	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1365	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1366	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1367	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1368	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1369	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1370	N(SiH₃)₃	trisilylamine
1371	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1372	(CH₃)₃NH⁺	protonated trimethyl amine
1373	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1374	K₂O₂	dipotassium dioxide
1375	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1376	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1377	ONNO	NO dimer	¹A_g	trans C2H
1378	ONNO	NO dimer	¹A₁	cis C2V
1379	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1380	CS₃^--	Carbonotrithioate
1381	NO₃	Nitrogen trioxide	²B₂	one short, two long
1382	NO₃^-	nitrate anion	¹A₁^'	D_3h
1383	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1384	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1385	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1386	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1387	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1388	SO₃^--	Sulfate dianion
1389	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1390	SeO₃	selenium trioxide	¹A₁^'	D_3h
1391	S₄	Sulfur tetramer
1392	S₄	Sulfur tetramer
1393	S₄	Sulfur tetramer
1394	TeO₃	Tellurium trioxide
1395	HCO₃^-	bicarbonate anion
1396	HNO₃	Nitric acid	¹A^'	C_s
1397	HSO₃	Hydroxysulfonyl radical	²A	C₁
1398	NH₂NO₂	nitramide	¹A^'	C_s
1399	C₃H₂O	Propadienal
1400	C₃H₂O	Propadienal
1401	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1402	H₂CO₃	Carbonic acid	¹A₁	C_2v
1403	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1404	H₂SO₃	Sulfurous acid	¹A^'	C_s
1405	C₂H₃NO	Nitrosoethylene
1406	CH₃NCO	methylisocyante
1407	HOCH₂CN	cyanomethanol
1408	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1409	CH₃ONO	Methyl nitrite	¹A^'	C₁
1410	NH₂COOH	Carbamic acid	¹A^'	C_s
1411	NH₂COOH	Carbamic acid	¹A	C₁
1412	H₃BO₃	Boric acid	¹A^'	C_3h
1413	H₃AlO₃	Aluminum hydroxide
1414	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1415	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1416	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1417	C₃H₄O	Methylketene	¹A^'	C_s
1418	CH₂CHCHO	Acrolein	¹A^'	C_s
1419	CH₂CHCHO	Acrolein
1420	NH₂CONH₂	Urea	¹A	C₂
1421	NH₂CONH₂	Urea	¹A^'	C_s
1422	NH₂CONH₂	Urea	¹A₁	C_2v
1423	NH₂CSNH₂	Thiourea	¹A	C₂
1424	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1425	CH₃COOH	Acetic acid	¹A^'	C_s
1426	CH₃OCHO	methyl formate	¹A^'	C_s
1427	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1428	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1429	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1430	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1431	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1432	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1433	CH₂C(OH)NH₂	1-amino vinyl alchohol
1434	CH₃C(OH)=NH	Ethaninidic acid
1435	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1436	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1437	CH₃CONH₂	Acetamide	¹A^'	C₁
1438	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1439	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1440	CH₃CSNH₂	Ethanethioamide
1441	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1442	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1443	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1444	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1445	C₃H₅OH	Cyclopropanol	¹A	C₁
1446	C₃H₆O	2-Propen-1-ol	¹A	C₁
1447	C₃H₆O	Acetone enol	¹A^'	C_s
1448	C₃H₆O	Oxetane	¹A₁	C_2v
1449	C₃H₆O	Oxetane	¹A^'	C_s
1450	C₃H₆O	Propylene oxide	¹A	C₁
1451	CH₃CH₂CHO	Propanal	¹A^'	C_s
1452	CH₃COCH₃	Acetone	¹A₁	C_2v
1453	CH₃COCH₃^-	acetone anion	²A^'	C_s
1454	C₃H₆S	Thietane	¹A^'	C_s
1455	C₃H₆S	Thiirane, methyl-	¹A	C₁
1456	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1457	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1458	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1459	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1460	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1461	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1462	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1463	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1464	C₃H₇OH	1-Propanol	¹A^'	C_s
1465	C₃H₇OH	1-Propanol
1466	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1467	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1468	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1469	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1470	Li₂F₂	Lithium fluoride dimer
1471	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1472	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1473	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1474	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1475	FNO₂	Nitryl fluoride	¹A₁	C_2v
1476	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1477	ClNO₂	Nitryl chloride	¹A₁	C_2v
1478	ClONO	chlorine nitrite	¹A^'	CS cis
1479	BrONO	Bromine nitrite	¹A^'	CS trans
1480	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1481	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1482	CF₂O	Carbonic difluoride	¹A₁	C_2v
1483	CF₂O⁺	Carbonic difluoride cation
1484	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1485	CCl₂O	Phosgene	¹A₁	C_2v
1486	Cl₂CS	Thiophosgene	¹A₁	C_2v
1487	COBr₂	Carbonic dibromide	¹A₁	C_2v
1488	BF₃	Borane, trifluoro-	¹A^'	D_3h
1489	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1490	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1491	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1492	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1493	BF₃⁺	boron trifluoride cation
1494	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1495	BClF₂	Chlorodifluoroborane
1496	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1497	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1498	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1499	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1500	BCl₃⁺	Boron Trichloride cation
1501	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1502	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1503	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1504	BBr₃	Boron tribromide	¹A₁^'	D_3h
1505	CF₃	Trifluoromethyl radical	²A₁	C_3v
1506	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1507	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1508	CF₂Cl	difluorochloromethyl radical
1509	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1510	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1511	CFCl₂	dichlorofluoromethyl radical
1512	CCl₃	Trichloromethyl radical	²A₁	C₃
1513	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1514	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1515	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1516	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1517	CBr₃	tribromomethyl radical
1518	FOOF	Perfluoroperoxide	¹A	C₂
1519	ClO₂F	Chloryl fluoride	¹A^'	C_s
1520	F₂SO	Thionyl Fluoride	¹A^'	C_s
1521	ClOOCl	Dichlorine dioxide	¹A	C₂
1522	FSSF	Difluorodisulfane	¹A	C₂
1523	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1524	SOCl₂	thionyl chloride	¹A^'	C_s
1525	SSCl₂	Thiothionyl chloride
1526	SeOCl₂	selenium oxychloride	¹A^'	C_s
1527	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1528	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1529	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1530	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1531	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1532	NCl₃	nitrogen trichloride	¹A₁	C_3v
1533	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1534	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1535	SbF₃	Antimony Trifluoride
1536	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1537	SbCl₃	Antimony Trichloride
1538	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1539	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1540	NI₃	Nitrogen triiodide
1541	PI₃	Phosphorus triiodide
1542	ClSSCl	Disulfur dichloride	¹A	C₂
1543	SF₃	Sulfur trifluoride	²A^'	C_s
1544	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1545	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1546	BrF₃	Bromine trifluoride	¹A₁	C_2v
1547	IF₃	iodone trifluoride
1548	HClO₃	Chloric Acid	¹A^'	C_s
1549	HClO₃	Chloric Acid	¹A	C₁
1550	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1551	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1552	SiHF₃	trifluorosilane
1553	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1554	CDCl₃	trichloromethane-d	¹A₁	C_3v
1555	CHCl₃	Chloroform	¹A₁	C_3v
1556	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1557	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1558	CHFClBr	fluorochlorobromomethane	¹A	C₁
1559	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1560	CHF₂I	difluoroiodomethane
1561	CHBr₂F	dibromofluoromethane
1562	CHFClI	fluorochloroiodomethane
1563	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1564	CHBr₃	bromoform	¹A₁	C_3v
1565	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1566	AsF₃H⁺	Arsenic trifluoride, protonated
1567	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1568	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1569	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1570	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1571	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1572	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1573	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1574	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1575	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1576	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1577	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1578	CH₃COF	Acetyl fluoride	¹A^'	NULL
1579	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1580	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1581	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1582	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1583	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1584	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1585	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1586	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1587	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1588	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1589	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1590	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1591	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1592	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1593	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1594	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1595	CH₂CHCH₂F	Allyl Fluoride
1596	CH₂CHCH₂F	Allyl Fluoride
1597	CH₃CHCHF	trans-1-Fluoro-1-propene
1598	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1599	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1600	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1601	CH₂FCH₂OH	2-fluoroethanol
1602	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1603	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1604	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1605	CH₂FCH₂CH₃	1-Fluoropropane
1606	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1607	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1608	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1609	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1610	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1611	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1612	B₅H₉	pentaborane9
1613	C₅H₄	pentatetraene
1614	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1615	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1616	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1617	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1618	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1619	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1620	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1621	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1622	C₅H₆	Propellane	¹A₁	D_3h
1623	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1624	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1625	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1626	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1627	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1628	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1629	C₅H₈	1,4-Pentadiene	¹A	C₂
1630	C₅H₈	1-pentyne	¹A^'	C_s
1631	C₅H₈	2,3-Pentadiene	¹A	C₁
1632	C₅H₈	Bicyclo[1.1.1]pentane
1633	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1634	C₅H₈	Cyclopentene	¹A^'	C_s
1635	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1636	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1637	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1638	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1639	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1640	C₅H₁₀	Cyclopentane	¹A	C₁
1641	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1642	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1643	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1644	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1645	C₅H₁₂	Pentane	¹A₁	C_2v
1646	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1647	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1648	C₃H₂N₂	Malononitrile	¹A₁	C_s
1649	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1650	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1651	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1652	C₄H₄N	pyrrolide radical	²A₂	C_2v
1653	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1654	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1655	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1656	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1657	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1658	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1659	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1660	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1661	C₄H₅N	Pyrrole	¹A₁	C_2v
1662	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1663	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1664	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1665	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1666	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1667	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1668	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1669	C₅H₈	Spiropentane	¹A₁	D_2d
1670	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1671	C₄H₉N	Pyrrolidine	¹A^'	C_s
1672	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1673	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1674	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1675	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1676	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1677	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1678	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1679	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1680	B₂O₃	diboron trioxide
1681	B₂O₃	diboron trioxide
1682	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1683	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1684	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1685	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1686	HOONO₂	peroxy nitric acid	¹A	C₁
1687	HSO₄^-	bisulfate anion	¹A^'	C_s
1688	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1689	CHOCOOH	oxo acetic acid	¹A^'	C_s
1690	CHOOCHO	diformyl ether
1691	H₂SO₄	Sulfuric acid	¹A	C₁
1692	H₂SeO₄	Selenic acid	¹A	C₂
1693	C₃H₃NO	Isoxazole	¹A^'	C_s
1694	C₃H₃NO	Oxazole	¹A^'	C_s
1695	C₃H₃NS	Thiazole
1696	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1697	H₃PO₄	Phosphoric Acid	¹A	C₃
1698	C₄H₄O	Furan	¹A₁	C₂
1699	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1700	C₄H₄S	Thiophene	¹A₁	C_2v
1701	C₄H₄Se	selenophene
1702	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1703	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1704	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1705	HOCHCCHOH	allenediol	¹A	C₂
1706	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1707	C₂H₄O₃	trioxolane124	¹A	C₂
1708	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1709	CH₂CHCONH₂	Acrylamide	¹A	C_s
1710	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1711	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1712	H₂NCH₂COOH	Glycine	¹A^'	C_s
1713	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1714	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1715	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1716	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1717	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1718	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1719	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1720	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1721	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1722	CH₂CHSCHCH₂	Divinyl sulfide
1723	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1724	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1725	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1726	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1727	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1728	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1729	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1730	C₃H₇NO	dimethylformamide	¹A^'	C_s
1731	C₃H₇NO	Propanamide	¹A^'	C₁
1732	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1733	C₄H₈O	Cyclobutanol	¹A^'	C₁
1734	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1735	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1736	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1737	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1738	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1739	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1740	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1741	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1742	C₃H₈O₂	Propylene glycol	¹A	C₁
1743	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1744	C₄H₁₀O	1-Butanol	¹A^'	C_s
1745	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1746	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1747	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1748	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1749	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1750	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1751	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1752	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1753	C₄H₉SH	1-Butanethiol
1754	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1755	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1756	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1757	FNO₃	Fluorine nitrate	¹A^'	C_s
1758	ClONO₂	Chlorine nitrate	¹A^'	C_s
1759	BrONO₂	Bromine nitrate	¹A^'	C_s
1760	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1761	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1762	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1763	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1764	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1765	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1766	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1767	CF₄	Carbon tetrafluoride	¹A₁	T_d
1768	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1769	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1770	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1771	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1772	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1773	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1774	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1775	CCl₄	Carbon tetrachloride	¹A₁	T_d
1776	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1777	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1778	CBrCl₂F	bromodichlorofluoromethane
1779	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1780	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1781	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1782	CBr₂ClF	dibromochlorofluoromethane
1783	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1784	CCl₃I	trichloroiodomethane
1785	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1786	CFClBrI	fluorochlorobromoiodomethane
1787	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1788	CF₂I₂	difluorodiiodomethane
1789	CBr₄	Carbon tetrabromide	¹A₁	T_d
1790	CCl₂I₂	dichlorodiiodomethane
1791	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1792	GeBr₄	Germanium tetrabromide
1793	CI₄	tetraiodomethane
1794	SiI₄	silicon tetraiodide
1795	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1796	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1797	SeF₄	Selenium tetrafluoride
1798	SCl₄	Sulfur tetrachloride
1799	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1800	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1801	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1802	HClO₄	perchloric acid	¹A	C_s
1803	HSO₃F	Fluorosulfonic acid	¹A	C₁
1804	CF₃OH	trifluoromethanol	¹A^'	C_s
1805	CH₂ClCCCl	1,3-dichloropropyne
1806	CHCl₂CCH	3,3-dichloropropyne
1807	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1808	CHCl₂CHO	dichloroacetaldehyde
1809	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1810	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1811	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1812	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1813	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1814	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1815	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1816	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1817	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1818	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1819	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1820	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1821	CH₂FCH₂CH₂F	1,3-difluoropropane
1822	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1823	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1824	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1825	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1826	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1827	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1828	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1829	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1830	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1831	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1832	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1833	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1834	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1835	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1836	XeF₄	Xenon tetrafluoride
1837	C₂H₂N₂O	Furazan
1838	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1839	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1840	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1841	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1842	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1843	C₆H₄	Benzyne	¹A₁	C_2v
1844	C₆H₅	phenyl	²A₁	C_2v
1845	C₆H₅^-	phenyl anion	¹A₁	C_2v
1846	C₆H₆	Prismane
1847	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1848	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1849	C₆H₆	Benzene	¹A_1g	D_6h
1850	C₆H₆	Benzvalene	¹A₁	C_2v
1851	C₆H₆	Dewar Benzene
1852	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1853	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1854	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1855	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1856	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1857	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1858	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1859	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1860	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1861	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1862	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1863	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1864	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1865	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1866	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1867	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1868	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1869	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1870	C₆H₁₀	1-Hexyne	¹A^'	C_s
1871	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1872	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1873	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1874	C₆H₁₀	2-Hexyne	¹A^'	C₁
1875	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1876	C₆H₁₀	cyclohexene	¹A	C₂
1877	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1878	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1879	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1880	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1881	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1882	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1883	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1884	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1885	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1886	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1887	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1888	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1889	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1890	C₆H₁₂	Cyclohexane	¹A	twist boat
1891	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1892	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1893	C₆H₁₂	hex-1-ene	¹A^'	C_s
1894	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1895	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1896	C₆H₁₄	Hexane	¹A_g	C_2h
1897	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1898	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1899	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1900	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1901	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1902	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1903	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1904	CH₃N₅	5-Aminotetrazole	¹A	C₁
1905	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1906	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1907	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1908	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1909	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1910	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1911	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1912	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1913	C₅H₅N	Pyridine	¹A₁	C_2v
1914	B₃N₃H₆	borazine	¹A₁^'	D_3h
1915	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1916	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1917	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1918	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1919	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1920	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1921	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1922	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1923	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1924	C₅H₉N	Pentanenitrile	¹A^'	C_s
1925	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1926	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1927	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1928	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1929	C₅H₁₁N	Piperidine	¹A^'	NH axial
1930	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1931	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1932	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1933	C₂O₄^--	oxalate anion	¹A_g	D_2h
1934	C₂O₄^--	oxalate anion	¹A₁	D_2d
1935	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1936	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1937	C₃H₂O₃	vinylene carbonate
1938	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1939	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1940	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1941	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1942	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1943	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1944	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1945	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1946	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1947	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1948	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1949	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1950	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1951	C₄H₅NS	4-Methylthiazole	¹A	C₁
1952	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1953	C₅H₆O	2H-Pyran
1954	C₅H₆O	2-methylfuran	¹A^'	C_s
1955	C₅H₆O	3-Methylfuran	¹A^'	C_s
1956	C₅H₆O	Pentadienal
1957	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1958	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1959	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1960	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1961	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1962	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1963	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1964	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1965	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1966	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1967	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1968	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1969	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1970	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1971	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1972	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1973	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1974	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1975	C₄H₇NO	Methacrylamide	¹A	C₁
1976	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1977	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1978	C₃H₇ONO	Propyl nitrite	¹A	C₁
1979	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1980	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1981	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1982	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1983	NH₂COOC₂H₅	Urethane	¹A	C₁
1984	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1985	C₅H₈O	Cyclopentanone	¹A	C₂
1986	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1987	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1988	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1989	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1990	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1991	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1992	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1993	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1994	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1995	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1996	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1997	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1998	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1999	C₄H₉NO	Butanamide	¹A	C₁
2000	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2001	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2002	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2003	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2004	C₅H₁₀O	2-Pentanone	¹A	C₁
2005	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2006	C₅H₁₀O	Cyclopentanol	¹A	C₁
2007	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2008	C₅H₁₀O	Pentanal	¹A^'	C₁
2009	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2010	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2011	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2012	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2013	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2014	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2015	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2016	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2017	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2018	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2019	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2020	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2021	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2022	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2023	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2024	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2025	C₅H₁₂O	2-Pentanol	¹A	C₁
2026	C₅H₁₂O	3-Pentanol	¹A	C₁
2027	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2028	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2029	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2030	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2031	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2032	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2033	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
2034	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2035	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2036	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2037	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2038	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2039	C₄F₂	difluorobutadiyne
2040	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2041	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2042	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2043	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2044	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2045	C₂ClF₃	Ethene, chlorotrifluoro-
2046	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2047	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2048	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2049	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2050	C₂Br₄	tetrabromoethene
2051	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2052	SiF₅^-	silicon pentafluoride anion
2053	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2054	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2055	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2056	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2057	SF₅	Sulfur pentafluoride	²A₁	C_4v
2058	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2059	BrF₅	bromine pentafluoride	¹A₁	C_4v
2060	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2061	IF₅	pentafluoroiodine
2062	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2063	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2064	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2065	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2066	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2067	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2068	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2069	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2070	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2071	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2072	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2073	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2074	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2075	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2076	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2077	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2078	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2079	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2080	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2081	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2082	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2083	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2084	C₄H₈O₂	Butanoic acid	¹A	C₁
2085	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2086	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2087	C₆H₅CH₃	toluene	¹A^'	C_s
2088	C₇H₈	Norbornadiene	¹A₁	C_2v
2089	C₇H₁₂	Norbornane	¹A₁	C_2v
2090	C₇H₁₄	cycloheptane	¹A	C₂
2091	C₇H₁₆	2-methylhexane	¹A	C₁
2092	C₇H₁₆	heptane	¹A₁	C_2v
2093	CH(CN)₃	tricyanomethane
2094	HN=C=C(CN)₂	Dicyanoketenimine
2095	C₆H₅NH₂	aniline	¹A^'	C_s
2096	C₆H₁₃N	cyclohexanamine	¹A	C₁
2097	C₆H₁₅N	triethylamine	¹A	C₃
2098	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2099	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2100	C₅H₄O₂	furfural	¹A^'	OCCO cis
2101	C₅H₄O₂	furfural	¹A^'	OCCO trans
2102	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2103	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2104	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2105	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2106	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2107	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2108	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2109	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2110	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2111	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2112	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2113	C₆H₅OH	phenol	¹A^'	C_s
2114	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2115	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2116	C₅H₈O₂	Acetylacetone	¹A	C₂
2117	C₇H₁₀	Norbornene
2118	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2119	C₆H₁₂O	Oxepane
2120	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2121	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2122	F₂CCCF₂	tetrafluoroallene
2123	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2124	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2125	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2126	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2127	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2128	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2129	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2130	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2131	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2132	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2133	C₆H₅Br	bromobenzene	¹A₁	C_2v
2134	C₈H₆	Calicene	¹A₁	C_2v
2135	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2136	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2137	C₈H₆	Pentalene	¹A_g	C_2h
2138	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2139	C₈H₈	cubane	¹A_1G	O_h
2140	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2141	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2142	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2143	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2144	C₈H₁₆	cyclooctane	¹A₁	D_4d
2145	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2146	C₈H₁₈	Octane	¹A_G	C_2h
2147	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2148	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2149	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2150	S₄N₄	Tetrasulfur tetranitride
2151	S₈	Octasulfur	¹A₁	D_4d
2152	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2153	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2154	C₆H₅OCH₃	Anisole	¹A^'	C_s
2155	C₅H₉NO₂	Proline	¹A	C₁
2156	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2157	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2158	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2159	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2160	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2161	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2162	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2163	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2164	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2165	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2166	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2167	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2168	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2169	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2170	C₆H₄Cl₂	1,4-dichlorobenzene
2171	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2172	C₉H₈	Indene	¹A^'	C_s
2173	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2174	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2175	C₉H₂₀	Nonane	¹A₁	C_2v
2176	C(CN)₄	tetracyanomethane	¹A₁	T_d
2177	C₅H₄N₄	purine	¹A	C_s
2178	C₈H₇N	Indole	¹A^'	C_s
2179	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2180	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2181	C₆H₅COOH	benzoic acid	¹A^'	C_s
2182	CH₃COC₆H₅	acetophenone	¹A	C₁
2183	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2184	C₃F₆	hexafluoropropene
2185	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2186	C₈H₁₈O	1-Octanol
2187	C₁₀H₈	Azulene	¹A₁	C_2v
2188	C₁₀H₈	naphthalene	¹A_g	D_2h
2189	C₁₀H₁₀	bullvalene
2190	C₁₀H₁₆	adamantane	¹A₁	T_d
2191	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2192	C₁₀H₂₂	Decane	¹A_G	C_2h
2193	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2194	C₄F₆	perfluorobutadiene	¹A	C₂
2195	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2196	C₃F₈	perfluoropropane	¹A₁	C_2v
2197	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2198	C₁₂H₈	biphenylene	¹A_g	D_2h
2199	C₁₂H₁₀	Heptalene	¹A	C₂
2200	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2201	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2202	S₂F₁₀	disulphur decafluoride
2203	C₁₃H₁₀	Fluorene
2204	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2205	C₁₄H₁₄	Bibenzyl	¹A	C₂
2206	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2207	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2208	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2209	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2210	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2211	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	H₃⁺	hydrogen trimer cation	h3+
5	HeH	Helium hydride	heh
6	Cu	Copper atom	cu
7	KH⁺	Potassium hydrogen cation	kh+
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	AlH₄^-	Aluminum tetrahydride anion	alh4-
11	Ti^-	Titanium atom anion	ti-
12	Ti⁺	Titanium atom cation	ti+
13	SiH₄⁺	Silane cation	sih4+
14	Cr	Chromium atom	cr
15	Mn	Manganese atom	mn
16	I^-	Iodine atom anion	iodine-
17	I⁺	Iodine atom cation	iodine+
18	HI⁺	Hydrogen iodide cation	hi+
19	H₂F⁺	dihydrogen fluoride cation	h2f+
20	H₂I⁺	Iodonium	h2i+
21	Fe	Iron atom	fe
22	NeH	neon hydrogen	neh
23	Co	Cobalt atom	cobalt
24	Ni	Nickel atom	ni
25	Cu₂	Copper diatomic	cu2
26	CuCH₃	monomethyl copper	cuch3
27	TiN	Titanium mononitride	tin
28	SbN	Antimony nitride	sbn
29	HNB	hydrogen nitrogen boron	hnb
30	LiO⁺	lithium oxide cation	lio+
31	NaO⁺	sodium oxide cation	nao+
32	CaOH	Calcium monohydroxide	caoh
33	CH₃SeH	Methane selenol	ch3seh
34	H₂ONH₃	Water Ammonia Dimer	h2onh3
35	LiCl⁺	lithium chloride cation	licl+
36	KF	Potassium Fluoride	kf
37	KCl	Potassium Chloride	kcl
38	NaBr⁺	sodium bromide cation	nabr+
39	KBr	Potassium Bromide	kbr
40	KI	Potassium Iodide	ki
41	ZnF^-	Zinc monofluoride anion	znf-
42	ZnF⁺	Zinc monofluoride cation	znf+
43	SbF	Antimony monofluoride	sbf
44	SbCl	Antimony monochloride	sbcl
45	IO	Iodine monoxide	io
46	I₂	Iodine diatomic	i2
47	FHF	Hydrogen difluoride	fhf
48	H₂F₂	Hydrogen fluoride dimer	h2f2
49	CuCN	Copper cyanide	cucn
50	N₃^-	azide anion	n3-
51	HCNN	diazomethyl radical	hcnn
52	NH₂BHNH₂	diaminoborane	nh2bhnh2
53	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
54	SCN^-	thiocyanide anion	scn-
55	CS₂H⁺	Carbon disulfide, protonated	cs2h+
56	HCO₂^-	formate anion	hco2-
57	HNNO	nitrosoazane	hnno
58	CH₃CO^-	Acetyl anion	ch3co-
59	CH₃OO	methylperoxy radical	ch3oo
60	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
61	ZnCl₂	Zinc dichloride	zncl2
62	CaF₂	Calcium difluoride	caf2
63	CH₂CHF⁺	fluoroethene cation	ch2chf+
64	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
65	C₂H₅I	Ethyl iodide	c2h5i
66	B(CH₃)₃	trimethylborane	bme3
67	SiH(CH₃)₃	trimethylsilane	trimsi
68	HCCCN	Cyanoacetylene	hcccn
69	C₃H₇N	Azetidine	azet
70	Li₂O₂	dilithium dioxide	li2o2
71	Na₂O₂	disodium dioxide	na2o2
72	CO₃	Carbon trioxide	co3
73	CO₃^--	carbonate	co3--
74	C₂H₂CO	cyclopropenone	c2h2co
75	HCCCHO	2-propynal	hcccho
76	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
77	H₂CS₃	thiocarbonic acid	h2cs3
78	CH₃COO^-	acetate anion	ch3coo-
79	C₃H₄O	allenol	c9000071
80	NH₂CONH₂⁺	Urea cation	urea+
81	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
82	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
83	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
84	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
85	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
86	Na₂F₂	Sodium Fluoride Dimer	na2f2
87	AlBr₃	Aluminum Bromide	albr3
88	ClO₃	Chlorine trioxide	clo3
89	ClO₃^-	chlorate anion	clo3-
90	BrO₃^-	Bromate anion	bro3-
91	AsBr₃	Arsenic tribromide	asbr3
92	CHCl₂I	dichloroiodomethane	chcl2i
93	CHI₃	Iodoform	chi3
94	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
95	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
96	CH₂CFCH₃	2-fluoropropene	2fpro
97	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
98	C₅H₇	1,3-pentadienyl radical	pdyl
99	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
100	Si(CH₃)₄	tetramethylsilane	tms
101	C₂H₃N₃	1H-1,2,4-Triazole	c288880
102	C₄H₅N	2H-pyrrole	pyrrole2
103	C₄H₅N	3H-pyrrole	pyrrole3
104	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
105	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
106	PO₄^---	phosphate	po4---
107	SO₄^--	sulfate	so4--
108	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
109	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
110	C₄H₄O⁺	Furan cation	furan+
111	C₃H₄O₂	propanedial	propanedial
112	C₃H₄O₂	propenalol	propenalol
113	C₄H₆O	cis-2-butenal	butenal2c
114	C₄H₆O	Furan, 2,5-dihydro-	furan25h
115	C₄H₈O	Furan, tetrahydro-	thf
116	C₄H₁₀O⁺	1-Butanol cation	butanol1+
117	ClO₄^-	perchlorate anion	clo4-
118	BF₄^-	tetrafluoroboron anion	bf4-
119	CCl₄⁺	Carbon tetrachloride cation	ccl4+
120	CF₃I	trifluoroiodomethane	cf3i
121	CBr₃I	tribromoiododmethane	cbr3i
122	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
123	CHClCCHCl	1,3-dichloroallene	chclcchcl
124	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
125	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
126	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
127	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
128	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
129	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
130	C₄H₉F	1-fluorobutane	butaf1
131	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
132	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
133	C₆H₆⁺	Benzene cation	c6h6+
134	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
135	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
136	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
137	C₆H₁₂	3-methylenepentane	c760214
138	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
139	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
140	C₅H₅N	E-2,4-pentadienenitrile	bdcn
141	C₆H₆	Fulvene	fulvene
142	Li₂CO₃	Lithium Carbonate	li2co3
143	C₄H₄O₂	2(5H)-Furanone	furanone
144	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
145	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
146	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
147	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
148	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
149	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
150	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
151	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
152	C₂FCl₃	fluorotrichloroethene	c2fcl3
153	SbCl₅	Antimony pentachloride	sbcl5
154	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
155	C₆H₅CH₂	benzyl radical	benzyl
156	C₇H₈	cycloheptatriene	cht
157	C₇H₈	Quadricyclane	qucy
158	C₇H₁₆	3-methylhexane	hex3m
159	C₆H₇N	2-Methylpyridine	mp
160	C₆H₁₃N	2-Methylpiperidine	pip2m
161	N₂O₅	Dinitrogen pentoxide	n2o5
162	C₆H₅O	phenoxy radical	phenoxy
163	C₆H₆O	2,4-Cyclohexadienone	c24599573
164	C₆H₅SH	Benzenethiol	phsh
165	C₄H₈O₂S	Sulfolane	sulfolane
166	CH(C₂H₃)₃	trivinyl methane	tvm
167	C₆H₁₂O	hexanal	c6h12o
168	CF₃COCl	trifluoroacetyl chloride	cf3cocl
169	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
170	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
171	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
172	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
173	CH₃C₆H₄CH₃	meta-xylene	mxylene
174	CH₃C₆H₄CH₃	paraxylene	pxylene
175	C₄O₄^--	squarate dianion	c4o4--
176	C₄H₄N₂O₂	Uracil	uracil
177	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
178	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
179	IF₇	Iodine heptafluoride	if7
180	C₆H₄F₂	metadifluorobenzene	mdfb
181	C₆N₄^-	tetracyanoethylene anion	tcne-
182	Fe(CO)₅	Iron pentacarbonyl	ipc
183	Fe(C₅H₅)₂	ferrocene	fecp2
184	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
185	C₁₂H₈	Acenaphthylene	acenaph
186	C₁₂H₁₀	biphenyl	biphenyl
187	C₁₄H₁₀	Phenanthrene	phenanthrene
188	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