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

List of which calculations are completed at B3LYP /CEP-121G

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	Cu	Copper atom	²S	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	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
34	CuH	Copper monohydride	¹Σ	C_∞v
35	Be	Beryllium atom	¹S	K_h
36	Be^-	Beryllium atom anion	²P	K_h
37	Be⁺	Beryllium atom cation	²S	K_h
38	Mg	Magnesium atom	¹S	K_h
39	Mg^-	Magnesium atom anion	²P	K_h
40	Mg⁺	Magnesium atom cation	²S	K_h
41	Ca	Calcium atom	¹S	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	¹Σ_g	D_∞h
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	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
109	C	Carbon atom	³P₀	K_h
110	C	Carbon atom	³P₁	K_h
111	C^-	Carbon atom anion	⁴S	K_h
112	C^-	Carbon atom anion	²D	K_h
113	C⁺	Carbon atom cation	²P	K_h
114	Si	Silicon atom	³P	K_h
115	Si	Silicon atom	¹S	K_h
116	Si^-	Silicon atom anion	⁴S	K_h
117	Si⁺	Silicon atom cation	²P	K_h
118	Ti	Titanium atom	³F	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	Sn	Tin atom
123	Sn⁺	Tin cation
124	CH	Methylidyne	²Π_1/2	C_∞v
125	CH	Methylidyne	⁴Σ^-	C_∞v
126	CH^-	methylidyne anion	³Σ	C_∞v
127	CH⁺	Methylidyne cation	¹Σ	C_∞v
128	SiH	Silylidyne	²Π	C_∞v
129	SiH^-	silicon monohydride anion	³Σ	C_∞v
130	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
131	GeH	germylidene	²Π	C_∞v
132	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
133	CH₂	Methylene	³B₁	C_2v
134	CH₂	Methylene	³Σ_G	D_∞h
135	CH₂	Methylene	¹A₁	C_2v
136	CH₂^-	methylene anion	²B₁	C_2v
137	CH₂⁺	methylene cation	²A₁	C_2v
138	CH₂⁺	methylene cation	²Π	D_∞h
139	SiH₂	silicon dihydride	¹A₁	C_2v
140	SiH₂	silicon dihydride	³B₁	C_2v
141	SiH₂^-	silicon dihydride anion	²B₁	C_2v
142	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
143	GeH₂	germylene	¹A₁	C_2v
144	GeH₂^-	germylene anion	²B₁	C_2v
145	CH₃	Methyl radical	²A₁	D_3h
146	CH₃^-	methyl anion	¹A₁	C_3v
147	CH₃⁺	methyl cation	¹A₁^'	D_3h
148	SiH₃	Silyl radical	²A₁	C_3v
149	SiH₃^-	Silyl anion	¹A₁	C_3v
150	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
151	GeH₃	Germyl radical	²A₁	C_3v
152	GeH₃⁺	germyl cation	¹A₁^'	D_3h
153	CD₄	methane-d4	¹A₁	T_d
154	CH₂D₂	methane-d2	¹A₁	C_2v
155	CH₃D	methane-d	¹A₁	C_3v
156	CH₄	Methane	¹A₁	T_d
157	CH₄^-	Methane anion	²A₁	T_d
158	CH₄⁺	Methane cation	²B₁	C_2v
159	CH₄⁺	Methane cation	²T₂	T_d
160	CHD₃	methane-d3	¹A₁	C_3v
161	SiH₂D₂	silane-d2
162	SiH₄	Silane	¹A₁	T_d
163	GeH₄	Germane	¹A₁	T_d
164	SnH₄	Stannane
165	SiH₅⁺	Silane, protonated
166	N	Nitrogen atom	⁴S	K_h
167	N^-	Nitrogen atom anion	³S	K_h
168	N⁺	Nitrogen atom cation	³P	K_h
169	P	Phosphorus atom	⁴S	K_h
170	P^-	Phosphorus atom anion	³P	K_h
171	P⁺	Phosphorus atom cation	³P	K_h
172	V	Vanadium atom	⁴F	K_h
173	V⁺	Vanadium atom cation	⁵D	K_h
174	As	Arsenic atomic	⁴S	K_h
175	As^-	Arsenic anion	³P	K_h
176	As⁺	Arsenic cation	³P	K_h
177	Sb	Antimony atom
178	NH	Imidogen	³Σ^-	C_∞v
179	NH	Imidogen	¹Σ⁺	C_∞v
180	NH^-	Imidogen anion	²Π	C_∞v
181	NH⁺	imidogen cation	²Π	C_∞v
182	PH	phosphorus monohydride	³Σ^-	C_∞v
183	PH	phosphorus monohydride	¹Δ	C_∞v
184	PH^-	phosphorus monohydride anion	²Π	C_∞v
185	PH⁺	phosphorus monohydride cation	²Π	C_∞v
186	AsH	Arsenic monohydride	³Σ	C_∞v
187	AsH	Arsenic monohydride	¹Σ	C_∞v
188	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
189	SbH	Antimony monohydride
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	SbH₃	Stibine
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	Te	Tellurium atom
225	Te⁺	Tellurium atom cation
226	DO	Hydroxyl-d	²Π	C_∞v
227	OH	Hydroxyl radical	²Π	C_∞v
228	OH^-	hydroxide anion	¹Σ	C_∞v
229	OH⁺	hydoxyl cation	³Σ	C_∞v
230	OH⁺	hydoxyl cation	¹Σ	C_∞v
231	DS	Mercapto-d	²Π	C_∞v
232	HS	Mercapto radical	²Π	C_∞v
233	HS^-	mercapto anion	¹Σ	C_∞v
234	HS⁺	sulfur monohydride cation	³Σ	C_∞v
235	CrH	Chromium hydride	⁶Σ	C_∞v
236	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
237	HSe	Selenium monohydride	²Π	C_∞v
238	HSe^-	selenium monohydride anion	¹Σ	C_∞v
239	HSe⁺	selenium monohydride cation	³Σ	C_∞v
240	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
241	TeH	Telluryl radical
242	D₂O	Deuterium oxide	¹A₁	C_2v
243	H₂O	Water	¹A₁	C_2v
244	H₂O^-	water anion	²A₁	C_2v
245	H₂O^-	water anion	²A^'	C_s
246	H₂O⁺	water cation	²B₁	C_2v
247	HDO	Water-d1	¹A₁	C_2v
248	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
249	H₂S	Hydrogen sulfide	¹A₁	C_2v
250	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
251	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
252	H₂Se	Hydrogen selenide	¹A₁	C_2v
253	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
254	H₂Te	Hydrogen Telluride
255	H₃O⁺	hydronium cation	¹A₁	C_3v
256	H₃S⁺	Sulfonium cation	¹A₁	C_3v
257	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
258	F	Fluorine atom	²P	K_h
259	F^-	Fluorine atom anion	¹S	K_h
260	F⁺	Fluorine atom cation	³S	K_h
261	F⁺	Fluorine atom cation	¹D	K_h
262	Cl	Chlorine atom	²P	K_h
263	Cl^-	Chlorine atom anion	¹S	K_h
264	Cl⁺	Chlorine atom cation	³P	K_h
265	Cl⁺	Chlorine atom cation	¹D	K_h
266	Br	Bromine atom	²P	K_h
267	Br^-	Bromine atom anion	¹S	K_h
268	Br⁺	Bromine atom cation	³P	K_h
269	I	Iodine atom	²P	K_h
270	I^-	Iodine atom anion	¹S	K_h
271	I⁺	Iodine atom cation	³P	K_h
272	DF	Hydrofluoric acid-d	¹Σ	C_∞v
273	HF	Hydrogen fluoride	¹Σ	C_∞v
274	HF^-	hydrogen fluoride anion	²Σ	C_∞v
275	HF⁺	hydrogen fluoride cation	²Π	C_∞v
276	DCl	Hydrochloric acid-d	¹Σ	C_∞v
277	HCl	Hydrogen chloride	¹Σ	C_∞v
278	HCl^-	hydrogen chloride anion	²Σ	C_∞v
279	HCl⁺	hydrogen chloride cation	²Π	C_∞v
280	HBr	hydrogen bromide	¹Σ	C_∞v
281	HBr^-	hydrogen bromide anion	²Σ	C_∞v
282	HBr⁺	hydrogen bromide cation	²Π	C_∞v
283	HI	Hydrogen iodide	¹Σ	C_∞v
284	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
285	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
286	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
287	H₂I⁺	Iodonium
288	Ne	Neon atom	¹S	K_h
289	Ne	Neon atom
290	Ne^-	Neon atom anion	²S	K_h
291	Ne⁺	Neon atom cation	²P	K_h
292	Ar	Argon atom	¹S	K_h
293	Ar^-	Argon atom anion	²S	K_h
294	Ar⁺	Argon atom cation	²P	K_h
295	Kr	Krypton atom	¹S	K_h
296	Kr⁺	Krypton cation	²P	K_h
297	Xe	Xenon atom	¹S	K_h
298	HeLi⁺	Helium Lithium cation
299	NeH	neon hydrogen	²Σ	C_∞v
300	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
301	ArH⁺	Argon hydride cation	¹Σ	C_∞v
302	KrH⁺	Protonated Krypton	¹Σ	C_∞v
303	XeH⁺	Xenon, protonated	¹Σ	C_∞v
304	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
305	Li₂	Lithium diatomic	¹Σ_g	D_∞v
306	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
307	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
308	NaLi	lithium sodium	¹Σ	C_∞v
309	NaLi^-	lithium sodium anion	²Σ	C_∞v
310	NaLi⁺	lithium sodium cation	²Σ	C_∞v
311	LiK	Lithium Potassium	¹Σ	C_∞v
312	Na₂	Sodium diatomic	¹Σ_g	D_∞h
313	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
314	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
315	NaK	Sodium Potassium	¹Σ	C_∞v
316	NaK⁺	Sodium Potassium diatomic cation		1
317	K₂	Potassium diatomic	¹Σ_g	D_∞h
318	Cu₂	Copper diatomic	¹Σ_g	D_∞h
319	LiBe	Lithium Beryllium	²Σ	C_∞v
320	LiMg	Lithium magnesium	²Σ	C_∞v
321	NaBe	Sodium Beryllium	²Σ	C_∞v
322	NaMg	Sodium Magnesium	²Σ	C_∞v
323	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
324	Be₂	Beryllium diatomic	³Π_g	D_∞h
325	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
326	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
327	BeMg	Beryllium Magnesium	¹Σ	C_∞v
328	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
329	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
330	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
331	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
332	LiB	Lithium boride	³Π	C_∞v
333	LiAl	Lithium Aluminum
334	NaAl	Sodium aluminum	¹Σ	C_∞v
335	BeB	Beryllium monoboride	²Π	C_∞v
336	B₂	Boron diatomic	³Σ_g	D_∞h
337	B₂	Boron diatomic	¹Σ_g	D_∞h
338	B₂	Boron diatomic	⁵Σ_u	D_∞h
339	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
340	B₂⁺	Boron diatomic cation	²Π	D_∞h
341	BAl	Boron Aluminum	³Σ	C_∞v
342	Al₂	Aluminum diatomic	³Σ_g	D_∞h
343	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
344	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
345	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
346	BGa	Boron Gallium	³Σ	C_∞v
347	AlGa	Aluminum Gallium	³Σ	C_∞v
348	AlGa	Aluminum Gallium	¹Σ	C_∞v
349	Ga₂	Gallium diatomic	³P_iu
350	HBBH	Diborane(2)	³Σ_G	D_∞h
351	LiBH₄	Lithium borohydride	¹A₁	C_3v
352	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
353	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
354	B₂H₆	Diborane	¹A_g	D_2h
355	B₂H₆⁺	Diborane cation
356	Al₂H₆	dialane	¹A_G	D_2h
357	Ga₂H₆	digallane	¹A_G	D_2h
358	LiC	Lithium Carbide	⁴Σ	C_∞v
359	BeC	Beryllium Carbide	³Σ^-	C_∞v
360	BeC	Beryllium Carbide
361	CaC	Calcium monocarbide
362	BC	boron monocarbide	⁴Σ^-	C_∞v
363	BC	boron monocarbide	²Π	C_∞v
364	BC^-	boron monocarbide anion	³Π_u	C_∞v
365	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
366	BC⁺	boron monocarbide cation	³Σ	C_∞v
367	BC⁺	boron monocarbide cation	¹Σ	C_∞v
368	AlC	Aluminum carbide	⁴Σ	C_∞v
369	BSi	Boron silicide	⁴Σ	C_∞v
370	BSi	Boron silicide	²Σ	C_∞v
371	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
372	C₂	Carbon diatomic	³Π_u	D_∞h
373	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
374	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
375	C₂⁺	carbon diatomic cation	²Π	D_∞h
376	SiC	silicon monocarbide	³Σ	C_∞v
377	SiC	silicon monocarbide	¹Σ	C_∞v
378	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
379	SiC⁺	silicon monocarbide cation	²Π	C_∞v
380	Si₂	Silicon diatomic	³Σ_g	D_∞h
381	Si₂	Silicon diatomic	¹Σ_g	D_∞h
382	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
383	Si₂⁺	silcon diatomic cation	²Π	D_∞h
384	GeC	Germanium monocarbide	¹Σ	C_∞v
385	GeC	Germanium monocarbide
386	SiGe	Silicon Germanium
387	Ge₂	Germanium diatomic	³Σ_g	D_∞h
388	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
389	C₂H	Ethynyl radical	²Σ	C_∞v
390	C₂H	Ethynyl radical
391	C₂H^-	Ethynyl anion	¹Σ	C_∞v
392	C₂H⁺	Ethynyl cation	³Π	C_∞v
393	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
394	ZnCH₂	Zinc methylene	³B₁	C_2v
395	ZnCH₂	Zinc methylene	¹A₁	C_2v
396	ZnCH₂	Zinc methylene	¹A^'	C_s
397	C₂H₂	Acetylene	¹Σ_g	D_∞h
398	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
399	C₂H₂⁺	acetylene cation
400	CCH₂	vinylidene	¹A₁	C_2v
401	CCH₂	vinylidene	³B₂	C_2v
402	H₂CC^-	vinylidene anion
403	HCCH^-	acetylene anion
404	HCCH^-	acetylene anion
405	Si₂H₂	disilyne
406	Si₂H₂	disilyne
407	Si₂H₂	disilyne
408	Si₂H₂	disilyne
409	CH₃Li	methyl lithium	¹A₁	C_3v
410	CuCH₃	monomethyl copper	¹A₁	C_3v
411	ZnCH₃	Zinc monomethyl	²A₁	C_3v
412	CH₂BH	methyleneborane	¹A₁	C_2v
413	C₂H₃	vinyl	²A^'	C_s
414	C₂H₃^-	vinyl anion	¹A^'	C_s
415	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
416	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
417	C₂H₄	Ethylene	¹A_g	D_2h
418	C₂H₄^-	Ethylene anion	²B_2g	D_2h
419	C₂H₄^-	Ethylene anion	²A_g	C_2h
420	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
421	C₂H₄⁺	Ethylene cation	²B₃	D₂
422	CH₃CH	methylmethylene	³A^"	C_s
423	CH₂SiH₂	silaethylene	¹A₁	C_2v
424	Si₂H₄	Disilene
425	Si₂H₄	Disilene
426	Si₂H₄	Disilene
427	CH₃BH₂	methylborane	¹A^'	C_s
428	C₂H₅	Ethyl radical	²A^'	C_s
429	C₂H₅^-	Ethyl anion	¹A^'	C_s
430	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
431	C₂H₅⁺	Ethyl cation	¹A^'	C_s
432	C₂H₆	Ethane	¹A_1g	D_3d
433	C₂H₆	Ethane	¹A₁^'	D_3h
434	C₂H₆⁺	ethane cation	²B_g	C_2h
435	C₂H₆⁺	ethane cation	²A_g	C_i
436	CH₃SiH₃	methyl silane	¹A₁	C₃
437	Si₂H₆	disilane	¹E_u	D_3d
438	GeH₃CH₃	methyl germane	¹A₁	C_3v
439	C₂H₇⁺	Ethane, protonated	¹A	C₂
440	LiN	Lithium Nitride	³Σ	C_∞v
441	LiN	Lithium Nitride	¹Σ	C_∞v
442	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
443	LiP	Lithium monophosphide
444	LiP	Lithium monophosphide
445	BeN	Beryllium mononitride	⁴Σ	C_∞v
446	BeN	Beryllium mononitride	²Π	C_∞v
447	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
448	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
449	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
450	MgN	Magnesium Nitride
451	MgN	Magnesium Nitride
452	BN^-	boron nitride anion	²Σ	C_∞v
453	AlN^-	aluminum mononitride anion	²Σ	C_∞v
454	AlN⁺	aluminum mononitride cation	²Π	C_∞v
455	BP	Boron monophosphide	³Π	C_∞v
456	BP	Boron monophosphide	¹Σ	C_∞v
457	AlP	Aluminum monophosphide	³Σ	C_∞v
458	AlP	Aluminum monophosphide	³Π	C_∞v
459	AlP	Aluminum monophosphide	¹Σ	C_∞v
460	GaN	Gallium mononitride	³Π	C_∞v
461	GaN	Gallium mononitride	¹Σ	C_∞v
462	GaP	Gallium monophosphide	³Σ	C_∞v
463	GaP	Gallium monophosphide	¹Σ	C_∞v
464	GaAs	Gallium arsenide	³Π
465	GaAs	Gallium arsenide	¹Σ
466	BN	boron nitride	³Π	C_∞v
467	BN	boron nitride	¹Σ	C_∞v
468	BN⁺	boron nitride cation	²Π	C_∞v
469	AlN	Aluminum nitride	³Π_i	C_∞v
470	AlN	Aluminum nitride	¹Σ	C_∞v
471	CN	Cyano radical	²Σ	C_∞v
472	CN^-	cyanide anion	¹Σ	C_∞v
473	CN⁺	Cyano cation	¹Σ	C_∞v
474	CP	Carbon monophosphide	²Σ	C_∞v
475	CP^-	carbon monophosphide anion	¹Σ	C_∞v
476	CP⁺	carbon monophosphide cation	³Σ	C_∞v
477	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
478	SiN^-	silicon mononitride anion	¹Σ	C_∞v
479	SiN⁺	silicon mononitride cation	³Π	C_∞v
480	SiP	Silicon monophosphide	²Π	C_∞v
481	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
482	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
483	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
484	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
485	N₂	Nitrogen diatomic
486	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
487	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
488	PN	Phosphorus mononitride	¹Σ	C_∞v
489	PN^-	phosphorus nitride anion	²Π	C_∞v
490	PN⁺	phosphorus nitride cation	²Π	C_∞v
491	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
492	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
493	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
494	AsN	Arsenic mononitride	¹Σ	C_∞v
495	AsP	Arsenic monophosphide	¹Σ	C_∞v
496	As₂	Arsenic diatomic	¹Σ_g	D_∞h
497	HNB	hydrogen nitrogen boron	²Σ	C_∞v
498	HNC	hydrogen isocyanide	¹Σ	C_∞v
499	HCN	Hydrogen cyanide	¹Σ	C_∞v
500	HCN^-	Hydrogen cyanide anion	²A^'	C_s
501	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
502	HNC⁺	hydrogen isocyanide cation
503	HCP	Phosphaethyne	¹Σ	C_∞v
504	HCP⁺	Phosphaethyne cation
505	NNH	Dinitrogen monohydride	²A^'	C_s
506	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
507	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
508	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
509	LiNH₂	lithium amide
510	HBNH	Boranimine	¹Σ	C_∞v
511	CNH₂	Aminomethylidyne radical	²B₂	C_2v
512	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
513	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
514	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
515	HCNH	methyleneazane	²A^'	CS cis
516	HCNH	methyleneazane	²A^'	CS trans
517	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
518	H₂NN	Isodiazene
519	N₂H₂	(E)-diazene	¹A_g	C_2h
520	N₂H₂	(Z)-Diazene	¹A₁	C_2v
521	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
522	CH₂NH	Methanimine	¹A^'	C_s
523	CH₂NH⁺	Methanimine cation
524	CHNH₂	aminomethylene
525	CHNH₂⁺	Aminocarbene cation
526	CH₂PH	Phosphaethene	¹A^'	C_s
527	BH₂NH₂	Boranamine
528	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
529	N₂H₄	Hydrazine	¹A	C₂
530	N₂H₄⁺	hydrazine cation	²A_G	C_2h
531	P₂H₄	Diphosphine	¹A	C₂
532	CH₃NH₂	methyl amine	¹A^'	C_s
533	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
534	CH₃PH₂	Methyl phosphine	¹A^'	C_s
535	SiH₃NH₂	Silane, amino
536	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
537	BH₃PH₃	borane phosphine
538	BH₃NH₃	borane ammonia	¹A₁	C_3v
539	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
540	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
541	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
542	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
543	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
544	N₂H₇⁺	ammonia ammonium dimer
545	LiO	lithium oxide	²Σ	C_∞v
546	LiO^-	lithium oxide anion	¹Σ	C_∞v
547	LiO^-	lithium oxide anion	³Σ	C_∞v
548	LiO⁺	lithium oxide cation	³Σ	C_∞v
549	LiO⁺	lithium oxide cation	¹Σ	C_∞v
550	LiS	Lithium monosulfide	²Π	C_∞v
551	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
552	NaO	sodium monoxide	²Σ	C_∞v
553	NaO^-	sodium oxide anion	¹Σ	C_∞v
554	NaO⁺	sodium oxide cation	³Σ	C_∞v
555	KO	Potassium monoxide	²Σ	C_∞v
556	KO⁺	Potassium monoxide cation	³Σ	C_∞v
557	NaS	Sodium sulfide	²Π	C_∞v
558	CuO	Copper Monoxide	²Π	C_∞v
559	LiSe	Lithium monoselenide
560	BeO	beryllium oxide	¹Σ	C_∞v
561	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
562	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
563	BeS	beryllium sulfide	¹Σ	C_∞v
564	MgO	magnesium oxide	¹Σ⁺	C_∞v
565	MgO^-	magnesium oxide anion	²Σ	C_∞v
566	MgO⁺	magnesium oxide cation	²Π	C_∞v
567	CaO	Calcium monoxide	¹Σ	C_∞v
568	MgS	magnesium sulfide	¹Σ	C_∞v
569	MgS^-	magnesium sulfide anion	²Σ	C_∞v
570	MgS⁺	magnesium sulfide cation	²Π	C_∞v
571	CaS	Calcium sulfide	¹Σ	C_∞v
572	ZnO	zinc monoxide	¹Σ	C_∞v
573	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
574	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
575	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
576	BO	boron monoxide	²Σ	C_∞v
577	BO^-	boron monoxide anion	¹Σ	C_∞v
578	AlO	Aluminum monoxide	²Σ	C_∞v
579	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
580	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
581	BS	boron sulfide	²Σ	C_∞v
582	BS^-	boron monosulfide anion	¹Σ	C_∞v
583	BS⁺	boron monosulfide cation	¹Σ	C_∞v
584	AlS	Aluminum sulfide	²Σ	C_∞v
585	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
586	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
587	ScO	Scandium monoxide	²Σ	C_∞v
588	GaO	Gallium monoxide	²Σ	C_∞v
589	GaS	Gallium monosulfide
590	BO⁺	boron monoxide cation	¹Σ	C_∞v
591	CO	Carbon monoxide	¹Σ	C_∞v
592	CO	Carbon monoxide	³Π	C_∞v
593	CO^-	carbon monoxide anion	²Π	C_∞v
594	CO⁺	carbon monoxide cation	²Σ	C_∞v
595	CS	carbon monosulfide	¹Σ	C_∞v
596	CS^-	carbon monosulfide anion	²Π	C_∞v
597	CS⁺	carbon monosulfide cation	²Σ	C_∞v
598	SiO	Silicon monoxide	¹Σ	C_∞v
599	SiO^-	silicon monoxide anion	²Π	C_∞v
600	SiO⁺	silicon monoxide cation	²Σ	C_∞v
601	SiS	silicon monosulfide	¹Σ	C_∞v
602	SiS^-	silicon monosulfide anion	²Π	C_∞v
603	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
604	TiO	Titanium monoxide	³Δ	C_∞v
605	CSe	Carbon monoselenide	¹Σ	C_∞v
606	CSe^-	Carbon monoselenide anion	²Π	C_∞v
607	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
608	GeO	Germanium monoxide	¹Σ	C_∞v
609	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
610	GeS	Germanium monosulfide	¹Σ	C_∞v
611	SiSe	Silicon Monoselenide
612	SiSe⁺	Silicon Monoselenide cation
613	GeSe	Germanium monoselenide
614	NO	Nitric oxide	²Π	C_∞v
615	NO^-	nitric oxide anion	³Σ	C_∞v
616	NO^-	nitric oxide anion	¹Δ	C_∞v
617	NO⁺	nitric oxide cation	¹Σ	C_∞v
618	NS	Mononitrogen monosulfide	²Π	C_∞v
619	NS^-	nitrogen sulfide anion	³Σ	C_∞v
620	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
621	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
622	PO	Phosphorus monoxide	²Π	C_∞v
623	PO^-	phosphorus monoxide anion	³Σ	C_∞v
624	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
625	PS	phosphorus sulfide	²Σ	C_∞v
626	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
627	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
628	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
629	VO	Vanadium monoxide	⁴Σ^-
630	AsO	Arsenic monoxide	²Π	C_∞v
631	NSe	Nitrogen monoselenide	²Π	C_∞v
632	AsS	Arsenic monosulfide	²Π	C_∞v
633	PSe	Phosphorus monoselenide	²Π	C_∞v
634	AsSe	Arsenic monoselenide	²Π	C_∞v
635	O₂	Oxygen diatomic	³Σ_g	D_∞h
636	O₂	Oxygen diatomic	¹Δ_g	D_∞h
637	O₂^-	oxygen diatomic anion	²Π	D_∞h
638	O₂^--	dioxygen dianion
639	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
640	SO	Sulfur monoxide	³Σ	C_∞v
641	SO	Sulfur monoxide	¹Σ	C_∞v
642	SO^-	sulfur monoxide anion	²Π	C_∞v
643	SO⁺	sulfur monoxide cation	²Π	C_∞v
644	S₂	Sulfur diatomic	³Σ_g	D_∞h
645	S₂	Sulfur diatomic	¹Σ	D_∞h
646	S₂^-	sulfur diatomic anion	²Π	D_∞h
647	S₂⁺	sulfur diatomic cation	²Π	D_∞h
648	SeO	Selenium monoxide	³Σ	C_∞v
649	SeO	Selenium monoxide	¹?	C_∞v
650	SeO^-	selenium monoxide anion	²Π	C_∞v
651	SeO⁺	selenium monoxide cation	²Π	C_∞v
652	SeS	Selenium monosulfide	³Σ	C_∞v
653	SeS^-	selenium monosulfide anion	²Π	C_∞v
654	SeS⁺	selenium monosulfide cation	²Π	C_∞v
655	TeO	Tellurium monoxide
656	Se₂	Selenium diatomic	³Σ_g	D_∞h
657	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
658	Se₂^-	selenium diatomic anion	²Π	D_∞h
659	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
660	Te₂	Tellurium diatomic
661	LiOH	lithium hydroxide	¹Σ	C_∞v
662	NaOH	sodium hydroxide	¹Σ	C_∞v
663	KOH	Potassium hydroxide	¹Σ	C_∞v
664	BeOH	beryllium monohydroxide	²A^'	C_s
665	BeOH	beryllium monohydroxide	²Σ	C_∞v
666	MgOH	magnesium hydroxide	²A^'	C_s
667	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
668	HBO	Boron hydride oxide	¹Σ	C_∞v
669	HBS	hydrogen boron sulfide	¹Σ	C_∞v
670	COH	Hydroxymethylidyne
671	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
672	HCO	Formyl radical	²A^'	C_s
673	HCO^-	formyl anion	¹A^'	C_s
674	HCO⁺	Formyl cation	¹Σ	C_∞v
675	HCS	Thioformyl radical	²A^'	C_s
676	HCS^-	Thioformyl anion	¹A^'	C_s
677	HCS⁺	Thioformyl cation	¹Σ	C_∞v
678	HNO	Nitrosyl hydride	¹A^'	C_s
679	HNO^-	Nitrosyl hydride anion	²A^"	C_s
680	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
681	NOH	Hydroxyimidogen	³A^"	C_s
682	NOH⁺	O-protonated nitric oxide	²A^'	C_s
683	HNS	Sulfur imide	¹A^'	C_s
684	HNS^-	Sulfur imide anion	²A	C_s
685	HO₂	Hydroperoxy radical	²A^"	C_s
686	HO₂^-	Hydroperoxy anion	¹A^'	C_s
687	HO₂⁺	Hydroperoxy cation	³A^"	C_s
688	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
689	HSO⁺	Sulfur Monoxide, S-protonated
690	SOH	Sulfur Hydroxide
691	SOH⁺	Sulfur Monoxide, protonated
692	HS₂	Thiosulfeno radical	²A^"	C_s
693	H₂CO	Formaldehyde	¹A₁	C_2v
694	H₂CO^-	formaldehyde anion	²A^'	C_s
695	H₂CO^-	formaldehyde anion
696	H₂CO⁺	formaldehyde cation	²B₂	C_2v
697	HOCH	hydroxycarbene	¹A^'	CS trans
698	HOCH	hydroxycarbene	¹A^'	CS cis
699	H₂CS	Thioformaldehyde	¹A₁	C_2v
700	H₂CS^-	thioformaldehyde anion
701	H₂CS^-	thioformaldehyde anion
702	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
703	H₂CSe	Selenoformaldehyde
704	H₂NO	nitroxide	²B₁	C_2v
705	H₂NO	nitroxide	²A^'	C_s
706	H₂O₂	Hydrogen peroxide	¹A	C₂
707	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
708	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
709	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
710	H₂OO	water oxide
711	HOSH	hydrogen thioperoxide
712	H₂S₂	Disulfane	¹A	C₂
713	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
714	H₂Se₂	hydrogen diselenide
715	CH₂OH	Hydroxymethyl radical	²A	C₁
716	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
717	CH₃O^-	methoxy anion	¹A₁	C_3v
718	CH₃O⁺	Methoxy cation	³A₁	C_3v
719	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
720	NH₂OH	hydroxylamine	¹A^'	C_s
721	NH₂OH⁺	Hydroxylamine cation
722	NH₃O	Ammonia Oxide	¹A₁	C_3v
723	H₂POH	Phosphinous acid	¹A₁^'	CS trans
724	H₂POH	Phosphinous acid	¹A₁^'	CS cis
725	H₃PO	Phosphine oxide	¹A₁	C_3v
726	NH₂SH	Thiohydroxylamine
727	NH₂SH	Thiohydroxylamine
728	NH₃S	sulfidoazane
729	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
730	CH₃OH	Methyl alcohol	¹A^'	C_s
731	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
732	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
733	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
734	CH₃OH⁺	Methyl alcohol cation	²A	C₁
735	CH₃SH	Methanethiol	¹A^'	C_s
736	CH₃SH⁺	Methanethiol cation	²A^"	C_s
737	SiH₃OH	silanol
738	CH₃SeH	Methane selenol	¹A^'	C_s
739	NH₂OH₂⁺	protonated hydroxylamine
740	NH₃OH⁺	N-protonated hydroxylamine
741	H₂OH₂O	water dimer	¹A^'	C_s
742	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
743	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
744	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
745	LiF	lithium fluoride	¹Σ	C_∞v
746	LiCl	lithium chloride	¹Σ	C_∞v
747	LiCl^-	lithium chloride anion	²Σ	C_∞v
748	LiCl⁺	lithium chloride cation	²Π	C_∞v
749	NaF	sodium fluoride	¹Σ	C_∞v
750	NaF^-	sodium fluoride anion	²Σ	C_∞v
751	NaF⁺	sodium fluoride cation	²Σ	C_∞v
752	KF	Potassium Fluoride	¹Σ	C_∞v
753	NaCl	Sodium Chloride	¹Σ	C_∞v
754	NaCl^-	sodium chloride anion	²Σ	C_∞v
755	NaCl⁺	sodium chloride cation	²Π	C_∞v
756	KCl	Potassium Chloride	¹Σ	C_∞v
757	CuF	Copper monofluoride	¹Σ	C_∞v
758	LiBr	Lithium Bromide	¹Σ	C_∞v
759	LiBr^-	lithium bromide anion	²Σ	C_∞v
760	LiBr⁺	lithium bromide cation	²Π	C_∞v
761	CuCl	Copper monochloride	¹Σ	C_∞v
762	NaBr	Sodium Bromide	¹Σ	C_∞v
763	NaBr^-	sodium bromide anion	²Σ	C_∞v
764	NaBr⁺	sodium bromide cation	²Π	C_∞v
765	KBr	Potassium Bromide	¹Σ	C_∞v
766	LiI	Lithium Iodide
767	NaI	Sodium Iodide
768	LiF^-	lithium fluoride anion	²Σ	C_∞v
769	LiF⁺	lithium fluoride cation	²Π	C_∞v
770	BeF	Beryllium monofluoride	²Σ	C_∞v
771	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
772	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
773	BeCl	beryllium monochloride	²Σ	C_∞v
774	MgF	Magnesium monofluoride	²Σ	C_∞v
775	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
776	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
777	CaF	Calcium monofluoride	²Σ	C_∞v
778	MgCl	magnesium monochloride	²Σ	C_∞v
779	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
780	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
781	CaCl	calcium monochloride	²Σ	C_∞v
782	TiCl	Titanium Monochloride	⁴Σ	C_∞v
783	ZnF	Zinc monofluoride	²Σ	C_∞v
784	ZnCl	Zinc monochloride	²Σ	C_∞v
785	CaBr	Calcium monobromide
786	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
787	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
788	BF	Boron monofluoride	¹Σ	C_∞v
789	BF^-	Boron monofluoride anion	²Π	C_∞v
790	BF⁺	Boron monofluoride cation	²Σ	C_∞v
791	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
792	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
793	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
794	BCl	boron monochloride	¹Σ	C_∞v
795	BCl^-	boron monochloride anion	²Π	C_∞v
796	BCl⁺	boron monochloride cation	²Σ	C_∞v
797	AlCl	Aluminum monochloride	¹Σ	C_∞v
798	AlCl^-	aluminum monochloride anion	²Π	C_∞v
799	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
800	ScF	Scandium monofluoride	¹Σ	C_∞v
801	BBr	Boron monobromide	¹Σ	C_∞v
802	GaF	Gallium monofluoride	¹Σ	C_∞v
803	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
804	AlBr	Aluminum monobromide
805	GaCl	Gallium monochloride	¹Σ_G	C_∞v
806	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
807	AlI	Aluminum monoiodide
808	GaBr	Gallium monobromide
809	CF	Fluoromethylidyne	²Π	C_∞v
810	CF^-	carbon monofluoride anion	³Σ	C_∞v
811	CF^-	carbon monofluoride anion	¹Σ	C_∞v
812	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
813	CCl	carbon monochloride	²Π	C_∞v
814	CCl^-	carbon monochloride anion	³Σ	C_∞v
815	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
816	SiF	silicon monofluoride	²Π	C_∞v
817	SiF^-	silicon monofluoride anion	³Σ	C_∞v
818	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
819	SiCl	Clorosilylidyne	²Π	C_∞v
820	SiCl^-	silicon monochloride anion	³Σ	C_∞v
821	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
822	CBr	Carbon monobromide	²Π	C_∞v
823	GeF	Germanium monofluoride	²Π	C_∞v
824	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
825	GeCl	Germanium monochloride	²Π	C_∞v
826	GeCl⁺	Germanium monochloride cation
827	SiBr	Silicon monobromide	²Π	C_∞v
828	SiBr⁺	Silicon monobromide cation
829	NF	nitrogen fluoride	³Σ	C_∞v
830	NF	nitrogen fluoride	¹Σ	C_∞v
831	NF^-	nitrogen monofluorine anion	²Π	C_∞v
832	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
833	NCl	nitrogen monochloride	³Σ	C_∞v
834	NCl	nitrogen monochloride	¹Σ	C_∞v
835	NCl^-	nitrogen monochloride anion	²Π	C_∞v
836	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
837	PF	phosphorus monofluoride	³Σ	C_∞v
838	PF	phosphorus monofluoride	¹Δ	C_∞v
839	PF^-	phosphorus monofluoride anion	²Π	C_∞v
840	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
841	PCl	phosphorus chloride	³Σ	C_∞v
842	PCl	phosphorus chloride	¹Σ	C_∞v
843	PCl^-	phosphorus monochloride anion	²Π	C_∞v
844	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
845	AsF	Arsenic monofluoride	³Σ	C_∞v
846	AsF	Arsenic monofluoride	¹Δ	C_∞v
847	NBr	nitrogen monobromide	³Σ^-	C_∞v
848	AsCl	Arsenic monochloride	³Σ	C_∞v
849	PBr	Phosphorus monobromide
850	FO	Oxygen monofluoride	²Π	C_∞v
851	FO^-	flourine oxide anion	¹Σ	C_∞v
852	FO⁺	fluorine monoxide cation	³Σ	C_∞v
853	ClO	Monochlorine monoxide	²Π	C_∞v
854	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
855	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
856	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
857	SF	Monosulfur monofluoride	²Π	C_∞v
858	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
859	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
860	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
861	SCl	sulfur monochloride	²Π	C_∞v
862	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
863	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
864	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
865	BrO	Bromine monoxide	²Π	C_∞v
866	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
867	BrO⁺	Bromine monoxide cation
868	SeF	Selenium monofluoride	²Π	C_∞v
869	SBr	Sulfur monobromide radical
870	SBr⁺	Sulfur monobromide cation
871	SeCl	Selenium monochloride	²Π	C_∞v
872	IO	Iodine monoxide
873	SeBr	Selenium monobromide
874	BrCl	Bromine monochloride	¹Σ	C_∞v
875	F₂	Fluorine diatomic	¹Σ_g	D_∞h
876	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
877	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
878	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
879	ClF^-	clorine monofluoride anion	²Σ	C_∞v
880	ClF⁺	clorine monofluoride cation	²Π	C_∞v
881	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
882	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
883	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
884	BrF	Bromine monofluoride	¹Σ	C_∞v
885	BrF^-	bromine fluoride anion	²Σ	C_∞v
886	BrF⁺	bromine fluoride cation	²Π	C_∞v
887	BrCl^-	bromine chloride anion	²Σ	C_∞v
888	BrCl⁺	bromine chloride cation	²Π	C_∞v
889	IF	Iodine monofluoride	¹Σ	C_∞v
890	Br₂	Bromine diatomic	¹Σ_g	D_∞h
891	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
892	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
893	ICl	Iodine monochloride	¹Σ	C_∞v
894	IBr	Iodine monobromide	¹Σ	C_∞v
895	I₂	Iodine diatomic	¹Σ_g	D_∞h
896	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
897	HCF	Fluoromethylene	¹A^'	C_s
898	HCF	Fluoromethylene	³A^"	C_s
899	HCCl	Chloromethylene	¹A^'	C_s
900	HCCl	Chloromethylene	³A^"	C_s
901	HSiF	fluorosilylene
902	HSiCl	Chlorosilylene
903	HSiBr	monobromosilylene
904	CHBr	bromomethylene	¹A^'	C_s
905	CHBr	bromomethylene	³A^"	C_s
906	HOF	Hypofluorous acid	¹A^'	C_s
907	DOCl	Hypochlorous acid-d	¹A^'	C_s
908	HOCl	hypochlorous acid	¹A^'	C_s
909	HOCl⁺	hypochlorous acid cation
910	HOBr	Hypobromous acid	¹A^'	C_s
911	HOBr⁺	Hypobromous acid cation	²A^"	C_s
912	HOI	Hypoiodous acid
913	F₂H⁺	Fluorine, protonated	¹A^'	C_s
914	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
915	ClFH⁺	Chlorine fluoride, F-protonated
916	FClH⁺	Chlorine fluoride, Cl-protonated
917	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
918	CH₂Br	bromomethyl radical	²A^'	C_s
919	CH₂Br	bromomethyl radical
920	CH₂F	fluoromethyl radical	²A	C_s
921	CH₂F⁺	fluoromethyl cation
922	CH₂Cl⁺	chloromethyl cation
923	CH₂Cl	chloromethyl radical	²A^'	C_s
924	CH₂Cl	chloromethyl radical	²B₁	C_2v
925	NH₂F	monofluoroamine	¹A^'	C_s
926	NH₂Cl	chloramine	¹A^'	C_s
927	CH₃F⁺	methyl fluoride cation
928	CD₃F	methylfluoride-d3	¹A₁	C_3v
929	CH₃F	Methyl fluoride	¹A₁	C_3v
930	CD₃Cl	methyl chloride d3	¹A₁	C_3v
931	CH₃Cl	Methyl chloride	¹A₁	C_3v
932	CH₃Cl⁺	Methyl chloride cation
933	SiH₃F	monofluorosilane	¹A₁	C_3v
934	SiH₃Cl	chlorosilane	¹A₁	C₁
935	CH₃Br	methyl bromide	¹A₁	C_3v
936	GeH₃F	monofluorogermane
937	GeH₃Cl	monochlorogermane
938	SiH₃Br	bromosilane	¹A₁	C_3v
939	CH₃I	methyl iodide	¹A₁	C_3v
940	SiH₃I	Silyl Iodide
941	NH₃Cl⁺	protonated monochloroammonia
942	CH₃ClH⁺	methyl chloride, protonated
943	NH₄Cl	Ammonium chloride
944	LiNe⁺	Lithium Neon cation
945	Ne₂	Neon diatomic	¹Σ_g	D_∞h
946	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
947	Ar₂	Argon diatomic	¹S_g	D_∞h
948	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
949	Li₃	Lithium trimer	²B₂	C_2v
950	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
951	C₃	carbon trimer	¹Σ_g	D_∞h
952	C₃	carbon trimer	¹A₁	C_2v
953	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
954	SiC₂	Silicon dicarbide
955	C₃H₃	cyclopropenyl radical	²A^'	C_s
956	C₃H₃	Propargyl radical	²B₁	C_s
957	C₃H₃^-	Propargyl anion	¹A^'	C_s
958	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
959	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
960	C₃H₄	cyclopropene	¹A₁	C_2v
961	CH₂CCH₂	allene	¹A₁	D_2d
962	CH₃CCH	propyne	¹A^'	C_3v
963	C₃H₅	Allyl radical	²A₂	C_2v
964	C₃H₅⁺	Allyl cation	¹A₁	C_2v
965	CH₃CHCH	1-propenyl radical	²A^'	C_s
966	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
967	C₃H₆	Cyclopropane	¹A₁^'	D_3h
968	CH₂CHCH₃	Propene	¹A^'	C_s
969	C₃H₇	n-Propyl radical	²A^"	C₁
970	C₃H₇⁺	cyclopropane, protonated
971	CH₃CHCH₃	Isopropyl radical	²A	C₂
972	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
973	C₃H₈	Propane	¹A₁	C_2v
974	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
975	Si₃H₈	trisilane
976	LiCN	lithium cyanide	¹Σ	C*V LiCN
977	LiCN	lithium cyanide	¹A^'	C_s
978	LiCN	lithium cyanide	¹Σ	C*V LiNC
979	NaCN	Sodium Cyanide	¹Σ	C_∞v
980	NaCN	Sodium Cyanide	¹A	C_s
981	NaCN	Sodium Cyanide	¹Σ	C_∞v
982	KCN	Potassium cyanide	¹Σ	C_∞v
983	KCN	Potassium cyanide	¹Σ	C_∞v
984	KCN	Potassium cyanide	¹A^'	C_s
985	ZnCN	Zinc monocyanide	²Σ	C_∞v
986	ZnNC	Zinc isocyanide	²Σ	C_∞v
987	AlCN	Aluminum monocyanide
988	AlNC	Aluminum isocyanide
989	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
990	CNN	Diazocarbene
991	NCN	Cyanoimidogen	³Σ_g	D_∞h
992	NCN	Cyanoimidogen	¹Σ_g	D_∞h
993	N₃	azide radical	²Π_g	D_∞h
994	N₃^-	azide anion	¹Σ_G	D_∞h
995	N₃⁺	azide cation	³Σ_g	D_∞h
996	N₃⁺	azide cation	³Σ	C_∞v
997	HCCN	cyanomethylene	³A^"	C_s
998	HCCN	cyanomethylene	³Σ	C_∞v
999	HCCN	cyanomethylene
1000	HN₃	hydrogen azide	¹A^'	C_s
1001	HN₃⁺	Hydrazoic acid cation
1002	HNCNH	diiminomethane	¹A	C₂
1003	CH₂N₂	diazirine	¹A₁	C_2v
1004	CH₂NN	diazomethane	¹A₁	C_2v
1005	NH₂CN	cyanamide	¹A₁	C_2v
1006	HNNNH⁺	1,2-Triazadienium
1007	NH₂NN⁺	hydrazoic acid, protonated
1008	CH₃CN	Acetonitrile	¹A₁	C_3v
1009	CH₃CN^-	acetonitrile anion	²E	C_3v
1010	CH₃CN^-	acetonitrile anion	²A^'	C_s
1011	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1012	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1013	CH₃NC	methyl isocyanide	¹A₁	C_3v
1014	CHNCH₂	2H-Azirine
1015	CHNHCH	1H-Azirine
1016	H₂CCNH	Ethenimine
1017	H₂CNCH	methyleneaminomethylene
1018	HCCNH₂	Ethynamine
1019	HCNCH₂⁺	2H-Azirine cation
1020	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1021	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1022	NH₂CNH⁺	cyanamide, cn protonated
1023	NH₃CN⁺	cyanamide, amine protonated
1024	CH₂CHNH	vinylazine	²A^"	CS cis
1025	CH₂CHNH	vinylazine	²A^"	CS trans
1026	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1027	NHCHNH₂	aminomethanimine	¹A	C₁
1028	C₂H₅N	Aziridine	¹A^'	C₁
1029	CH₂CHNH₂	aminoethene	¹A	C₁
1030	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1031	CH₃CHNH	ethanimine	¹A^'	CS NH up
1032	CH₃CHNH	ethanimine	¹A^'	CS NH down
1033	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1034	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1035	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1036	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1037	CH₃CH₂NH₂	Ethylamine
1038	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1039	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1040	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1041	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1042	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1043	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1044	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1045	Li₂S	dilithium sulfide	¹A₁	C_2v
1046	Na₂O	disodium monoxide	¹Σ_g	Linear
1047	Na₂O	disodium monoxide	¹A₁	C_2v
1048	Na₂S	Sodium sulfide
1049	Na₂S	Sodium sulfide
1050	LiO₂	Lithium dioxide
1051	NaO₂	Sodium superoxide
1052	CCO	Dicarbon monoxide	³Σ	C_∞v
1053	CCO	Dicarbon monoxide	¹Π	C_∞v
1054	CNO^-	fulminate	¹Σ	C_∞v
1055	NCO	isocyanato radical	²Π	C_∞v
1056	NCO^-	cyanate	¹Σ	C_∞v
1057	SCN	thiocyanato radical	²Π	C_∞v
1058	SCN^-	thiocyanide anion	¹Σ	C_∞v
1059	BO₂	Boron dioxide	²A^'	D_∞h
1060	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1061	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1062	N₂O	Nitrous oxide	¹Σ	C_∞v
1063	N₂O^-	Nitrous oxide anion	²A^'	C_s
1064	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1065	NNS	Nitrogen sulfide	¹Σ	C_∞v
1066	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1067	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1068	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1069	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1070	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1071	OCS	Carbonyl sulfide	¹Σ	C_∞v
1072	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1073	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1074	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1075	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1076	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1077	TiO₂	Titanium dioxide	¹A₁	C_2v
1078	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1079	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1080	OCSe	Carbonyl selenide	¹Σ	C_∞v
1081	SCSe	Carbon sulfide selenide
1082	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1083	CSe₂	Carbon diselenide	¹A₁	D_∞h
1084	SCTe	Carbon sulfide Telluride
1085	NO₂	Nitrogen dioxide	²A₁	C_2v
1086	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1087	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1088	NSO	sulfinyl amidogen
1089	PO₂	Phosphorus dioxide	²A₁	C_2v
1090	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1091	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1092	SNO	Nitrogen oxide sulfide
1093	AsO₂	Aresenic dioxide	²A₁	C_2v
1094	O₃	Ozone	¹A₁	C_s
1095	O₃^-	Ozone anion	²B₁	C_2v
1096	O₃⁺	Ozone cation	²A₁	C_2v
1097	SO₂	Sulfur dioxide	¹A₁	C_2v
1098	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1099	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1100	SSO	Disulfur monoxide	¹A^'	C_s
1101	S₃	Sulfur trimer	¹A₁	C_2v
1102	S₃	Sulfur trimer
1103	S₃^-	Sulfur trimer anion	²B₁	C_2v
1104	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1105	SeO₂	Selenium dioxide	¹A₁	C_2v
1106	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1107	TeO₂	Tellurium Dioxide
1108	HCCO	ketenyl radical	²Π	C_∞v
1109	HCCO	ketenyl radical	²A^"	C_s
1110	HCNO	fulminic acid	¹Σ	C_∞v
1111	HCNO	fulminic acid	¹A^'	C_s
1112	HNCO	Isocyanic acid	¹A^'	C_s
1113	HOCN	cyanic acid	¹A^'	C_s
1114	HNCS	Isothiocyanic acid
1115	HNCS	Isothiocyanic acid
1116	HSCN	thiocyanic acid	¹A^'	C_s
1117	HCO₂^-	formate anion	¹A₁	C_2v
1118	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1119	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1120	HCOO	formate neutral radical	²A^'	C_s
1121	HOCO	Hydrocarboxyl radical	¹A^'	cis
1122	HOCO	Hydrocarboxyl radical	¹A^'	trans
1123	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1124	HNO₂	Nitrous acid	¹A^'	C_s
1125	HNO₂⁺	nitrous acid cation	²A^'	C_s
1126	O₃H⁺	protonated ozone	¹A^'	C_s
1127	O₃H⁺	protonated ozone
1128	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1129	C₂H₂O	Oxirene	¹A₁	C_2v
1130	CH₂CO	Ketene	¹A₁	C_2v
1131	CH₂CO⁺	Ketene cation	²B₁	C_2v
1132	HCCOH	ethynol	¹A^'	C_s
1133	CH₂CS	Thioketene
1134	Be(OH)₂	Beryllium hydroxide
1135	Be(OH)₂	Beryllium hydroxide
1136	Be(OH)₂	Beryllium hydroxide
1137	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1138	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1139	NH₂NO	Nitrosamide	¹A	C₁
1140	CH₂O₂	Dioxirane	¹A₁	C_2v
1141	H₂COO	Dioxymethyl radical	²A^'	C_s
1142	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1143	HCOOH	Formic acid	¹A^'	C_s
1144	HCOOH	Formic acid
1145	H₂O₃	Hydrogen trioxide	¹A	C₂
1146	HSSSH	trisulfane	¹A	C₂
1147	HSSSH	trisulfane	¹A^'	C_s
1148	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1149	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1150	BH₃CO	Borane carbonyl	¹A₁	C_3v
1151	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1152	CH₂CHO	Vinyloxy radical	²A^"	C_s
1153	CH₂COH⁺	ketene, protonated
1154	CH₃CO	Acetyl radical	²A^'	C_s
1155	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1156	CH₂NOH	formaldoxime	¹A^'	C_s
1157	CH₃NO	nitrosomethane	¹A^'	C_s
1158	CHONH₂	formamide	¹A^'	Planar
1159	CHONH₂	formamide	¹A	Non-Planar
1160	CNOH₃	1,2-oxaziridine	¹A	C₁
1161	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1162	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1163	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1164	CHSNH₂	thioformamide
1165	NHCHSH	Methanimidothioic acid
1166	CH₂OOH	CH2OOH radical	²A	C₁
1167	CH₃OO	methylperoxy radical	²A^"	C_s
1168	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1169	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1170	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1171	C₂H₄O⁺	ethylene oxide cation
1172	CH₂CHOH	ethenol	¹A^'	C_s
1173	CH₃CHO	Acetaldehyde	¹A^'	C_s
1174	CH₃CHO⁺	acetaldehyde cation
1175	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1176	C₂H₄S	Thiirane	¹A₁	C_2v
1177	CH₂CHSH	Ethenethiol
1178	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1179	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1180	NH₂CHOH⁺	Formamide, O-protonated
1181	CH₂(OH)₂	methanediol	¹A	C₂
1182	CH₃OOH	Methyl peroxide	¹A	C₁
1183	CH₃SSH	Hydrogen methyl disulfide
1184	HSCH₂SH	Methanedithiol
1185	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1186	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1187	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1188	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1189	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1190	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1191	CH₃OCH₂	methoxymethyl radical	²A	C₁
1192	NH₂CH₂OH	aminomethanol
1193	CH₃CH₂OH	Ethanol	¹A^'	C_s
1194	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1195	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1196	CH₃CH₂SH	ethanethiol	¹A	C₁
1197	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1198	CH₃SCH₃⁺	dimethyl sulfide cation
1199	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1200	CuF₂	Copper difluoride	²Π_g	D_∞h
1201	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1202	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1203	FCN	Cyanogen fluoride	¹Σ	C_∞v
1204	ClCN	chlorocyanogen	¹Σ	C_∞v
1205	BrCN	Cyanogen bromide	¹Σ	C_∞v
1206	ICN	Cyanogen iodide	¹Σ	C_∞v
1207	FBO	Boron monofluoride monoxide
1208	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1209	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1210	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1211	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1212	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1213	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1214	BeBr₂	Beryllium bromide
1215	CaBr₂	Calcium dibromide
1216	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1217	FCO	Carbonyl fluoride	²A^'	C_s
1218	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1219	ClCO	carbonyl monochloride	²A^'	C_s
1220	BF₂	Boron difluoride radical	²A₁	C_2v
1221	FNO	Nitrosyl fluoride	¹A^'	C_s
1222	ClNO	Nitrosyl chloride	¹A^'	C_s
1223	FNS	Thionitrosyl fluoride	¹A^'	C_s
1224	FSN	Thiazyl fluoride	¹A^'	C_s
1225	OPCl	Phosphorus oxychloride
1226	BrNO	Nitrosyl bromide	¹A^'	C_s
1227	INO	Nitrosyl iodide	¹A^'	C_s
1228	CF₂	Difluoromethylene	¹A₁	D_∞h
1229	CF₂	Difluoromethylene	³B₁	C_2v
1230	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1231	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1232	CFCl	chlorofluoromethylene	¹A^'	C_s
1233	SiF₂	Silicon difluoride	¹A₁	C_2v
1234	SiF₂	Silicon difluoride	³B₁	C_2v
1235	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1236	CCl₂	dichloromethylene	¹A₁	C_2v
1237	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1238	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1239	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1240	GeF₂	Germanium difluoride	¹A₁	C_2v
1241	GeCl₂	Germanium dichloride	¹A₁	C_2v
1242	CBr₂	dibromomethylene	¹A₁	C_2v
1243	CBr₂	dibromomethylene	³B₁	C_2v
1244	FOO⁺	Fluorine dioxide cation
1245	ClOO	chloroperoxy radical	²A^"	C_s
1246	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1247	OClO	Chlorine dioxide	²B₁	D_∞h
1248	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1249	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1250	ClSO	Sulfur chloride oxide	²A^"	C_s
1251	ClS₂	Sulfur chloride	²A^"	C_s
1252	BrOO	Bromine dioxide
1253	OBrO	Bromine dioxide radical	²B₁	C_2v
1254	NF₂	Difluoroamino radical	²B₁	C_2v
1255	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1256	PF₂	Phosphorus difluoride
1257	PF₂⁺	Phosphorus difluoride cation
1258	FClO	chlorosyl fluoride	¹A^'	C_s
1259	F₂O	Difluorine monoxide	¹A₁	C_2v
1260	ClOF	Chlorine hypofluorite	¹A^'	C_s
1261	SF₂	sulfur difluoride	¹A₁	C_2v
1262	SF₂^-	sulfur difluoride anion	²A^'	C_s
1263	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1264	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1265	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1266	SCl₂	Sulfur dichloride	¹A₁	C_2v
1267	SeF₂	Selenium difluoride
1268	BrOCl	Bromine hypochlorite	¹A^'	C_s
1269	SeCl₂	Selenium Dichloride
1270	SBr₂	Sulfur dibromide
1271	SeBr₂	Selenium dibromide
1272	BrOBr	Bromine oxide	¹A₁	C_2v
1273	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1274	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1275	Br₃^-	tribromide anion
1276	I₃^-	triiodide
1277	SFCl	Sulfur chloride fluoride
1278	HCCF	Fluoroacetylene	¹Σ	C_∞v
1279	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1280	HCCCl	Chloroacetylene	¹Σ	C_∞v
1281	HCCBr	bromoacetylene	¹Σ	C_∞v
1282	HFCO	formyl fluoride	¹A^'	C_s
1283	HFCO⁺	formyl fluoride cation	²A^'	C_s
1284	COHCl	Formyl chloride	¹A^'	C_s
1285	COHBr	Formyl bromide	¹A^'	C_s
1286	BHF₂	Difluoroborane	¹A₁	C_2v
1287	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1288	CHCl₂	dichloromethyl radical	²B₁	C_2v
1289	CHCl₂	dichloromethyl radical	²A^'	C_s
1290	CHF₂	difluoromethyl radical	²A	C_s
1291	CHF₂⁺	difluoromethyl cation
1292	CHFCl	Chlorofluoromethyl radical
1293	CHFCl⁺	Chlorofluoromethyl cation
1294	CHCl₂⁺	dichloromethyl cation
1295	CHBr₂	dibromomethyl radical
1296	HOClO	Chlorous acid	¹A	C₁
1297	NHF₂	difluoramine
1298	NHCl₂	dichloroamine
1299	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1300	CH₂FCl	fluorochloromethane	¹A^'	C_s
1301	SiH₂F₂	difluorosilane
1302	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1303	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1304	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1305	CH₂FI	fluoroiodomethane
1306	CH₂Br₂	dibromomethane	¹A₁	C_2v
1307	CH₂ClI	chloroiodomethane
1308	CH₂BrI	bromoiodomethane
1309	CH₂I₂	Diiodomethane
1310	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1311	CH₃MgBr	Methyl Magnesium Bromide
1312	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1313	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1314	C₂H₃Br	vinyl bromide	¹A^'	C_s
1315	C₂H₃I	Vinyl iodide
1316	CH₂FOH	fluoromethanol
1317	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1318	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1319	CHClCH₃	1-chloroethyl radical	²A	C₁
1320	C₂H₅F	fluoroethane	¹A^'	C_s
1321	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1322	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1323	C₂H₅I	Ethyl iodide
1324	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1325	XeF₂	Xenon difluoride
1326	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1327	C₄	Carbon tetramer	³Σ_g	D_∞h
1328	C₄	Carbon tetramer
1329	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1330	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1331	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1332	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1333	C₄H₄	cyclobutadiene	¹A_g	D_2h
1334	C₄H₄	Tetrahedrane
1335	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1336	C₄H₆	1-Methylcyclopropene	¹A	C₁
1337	C₄H₆	Cyclobutene	¹A₁	C_2v
1338	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1339	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1340	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1341	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1342	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1343	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1344	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1345	C₄H₈	methylcyclopropane	¹A^'	C_s
1346	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1347	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1348	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1349	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1350	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1351	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1352	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1353	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1354	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1355	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1356	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1357	Li₃N	trilithium nitride	¹A^'	D_3h
1358	Li₃N	trilithium nitride	¹A₁	C_3v
1359	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1360	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1361	P₄	Phosphorus tetramer	¹A₁	T_d
1362	As₄	Arsenic tetramer	¹A₁	T_d
1363	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1364	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1365	H₂CNCN	cyanamide, methylene
1366	HNCCNH	Ethenediimine
1367	C₃H₃N	acrylonitrile	¹A^'	C_s
1368	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1369	CH₃N₃	methyl azide	¹A^'	C_s
1370	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1371	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1372	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1373	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1374	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1375	CH₅N₃	Guanidine	¹A	C₁
1376	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1377	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1378	H₂NCHCHNH₂	diaminoethylene
1379	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1380	CH₆N₃⁺	guanidinium	¹A₁	D₃
1381	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1382	CH₇N₃	triaminomethane
1383	C₄H₈	cyclobutane	¹A₁	D_2d
1384	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1385	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1386	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1387	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1388	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1389	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1390	N(SiH₃)₃	trisilylamine
1391	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1392	(CH₃)₃NH⁺	protonated trimethyl amine
1393	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1394	K₂O₂	dipotassium dioxide
1395	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1396	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1397	ONNO	NO dimer	¹A_g	trans C2H
1398	ONNO	NO dimer	¹A₁	cis C2V
1399	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1400	CO₃	Carbon trioxide	¹A₁	C_2v
1401	CO₃^--	carbonate	¹A₁^'	D_3h
1402	CS₃^--	Carbonotrithioate
1403	NO₃	Nitrogen trioxide	²B₂	one long, two short
1404	NO₃^-	nitrate anion	¹A₁^'	D_3h
1405	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1406	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1407	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1408	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1409	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1410	SO₃^--	Sulfate dianion
1411	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1412	SeO₃	selenium trioxide	¹A₁^'	D_3h
1413	S₄	Sulfur tetramer
1414	S₄	Sulfur tetramer
1415	S₄	Sulfur tetramer
1416	TeO₃	Tellurium trioxide
1417	HCO₃^-	bicarbonate anion
1418	HNO₃	Nitric acid	¹A^'	C_s
1419	HSO₃	Hydroxysulfonyl radical	²A	C₁
1420	NH₂NO₂	nitramide	¹A^'	C_s
1421	C₃H₂O	Propadienal
1422	C₃H₂O	Propadienal
1423	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1424	H₂CO₃	Carbonic acid	¹A₁	C_2v
1425	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1426	H₂SO₃	Sulfurous acid	¹A^'	C_s
1427	C₂H₃NO	Nitrosoethylene
1428	CH₃NCO	methylisocyante
1429	HOCH₂CN	cyanomethanol
1430	CH₃COO^-	acetate anion	¹A^'	eclipsed
1431	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1432	CH₃ONO	Methyl nitrite	¹A^'	C₁
1433	NH₂COOH	Carbamic acid	¹A^'	C_s
1434	NH₂COOH	Carbamic acid	¹A	C₁
1435	H₃BO₃	Boric acid	¹A^'	C_3h
1436	H₃AlO₃	Aluminum hydroxide
1437	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1438	C₃H₄O	allenol	¹A^'	C_s
1439	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1440	CH₂CHCHO	Acrolein	¹A^'	C_s
1441	CH₂CHCHO	Acrolein
1442	NH₂CONH₂	Urea	¹A	C₂
1443	NH₂CONH₂	Urea	¹A^'	C_s
1444	NH₂CONH₂	Urea	¹A₁	C_2v
1445	NH₂CSNH₂	Thiourea	¹A	C₂
1446	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1447	CH₃COOH	Acetic acid	¹A^'	C_s
1448	CH₃OCHO	methyl formate	¹A^'	C_s
1449	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1450	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1451	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1452	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1453	CH₂C(OH)NH₂	1-amino vinyl alchohol
1454	CH₃C(OH)=NH	Ethaninidic acid
1455	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1456	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1457	CH₃CONH₂	Acetamide	¹A^'	C₁
1458	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1459	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1460	CH₃CSNH₂	Ethanethioamide
1461	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1462	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1463	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1464	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1465	C₃H₅OH	Cyclopropanol	¹A	C₁
1466	C₃H₆O	2-Propen-1-ol	¹A	C₁
1467	C₃H₆O	Acetone enol	¹A^'	C_s
1468	C₃H₆O	Oxetane	¹A₁	C_2v
1469	C₃H₆O	Oxetane	¹A^'	C_s
1470	C₃H₆O	Propylene oxide	¹A	C₁
1471	CH₃CH₂CHO	Propanal	¹A^'	C_s
1472	CH₃COCH₃	Acetone	¹A₁	C_2v
1473	CH₃COCH₃^-	acetone anion	²A^'	C_s
1474	C₃H₆S	Thietane	¹A^'	C_s
1475	C₃H₆S	Thiirane, methyl-	¹A	C₁
1476	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1477	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1478	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1479	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1480	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1481	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1482	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1483	C₃H₇OH	1-Propanol	¹A^'	C_s
1484	C₃H₇OH	1-Propanol
1485	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1486	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1487	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1488	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1489	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1490	Li₂F₂	Lithium fluoride dimer
1491	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1492	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1493	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1494	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1495	FNO₂	Nitryl fluoride	¹A₁	C_2v
1496	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1497	ClNO₂	Nitryl chloride	¹A₁	C_2v
1498	ClONO	chlorine nitrite	¹A^'	CS cis
1499	BrONO	Bromine nitrite	¹A^'	CS trans
1500	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1501	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1502	CF₂O	Carbonic difluoride	¹A₁	C_2v
1503	CF₂O⁺	Carbonic difluoride cation
1504	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1505	CCl₂O	Phosgene	¹A₁	C_2v
1506	Cl₂CS	Thiophosgene	¹A₁	C_2v
1507	COBr₂	Carbonic dibromide	¹A₁	C_2v
1508	BF₃	Borane, trifluoro-	¹A^'	D_3h
1509	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1510	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1511	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1512	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1513	BF₃⁺	boron trifluoride cation
1514	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1515	BClF₂	Chlorodifluoroborane
1516	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1517	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1518	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1519	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1520	BCl₃⁺	Boron Trichloride cation
1521	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1522	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1523	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1524	BBr₃	Boron tribromide	¹A₁^'	D_3h
1525	ClO₃^-	chlorate anion	¹A₁	C_3v
1526	CF₃	Trifluoromethyl radical	²A₁	C_3v
1527	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1528	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1529	CF₂Cl	difluorochloromethyl radical
1530	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1531	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1532	CFCl₂	dichlorofluoromethyl radical
1533	CCl₃	Trichloromethyl radical	²A₁	C₃
1534	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1535	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1536	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1537	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1538	CBr₃	tribromomethyl radical
1539	FOOF	Perfluoroperoxide	¹A	C₂
1540	ClO₂F	Chloryl fluoride	¹A^'	C_s
1541	F₂SO	Thionyl Fluoride	¹A^'	C_s
1542	ClOOCl	Dichlorine dioxide	¹A	C₂
1543	FSSF	Difluorodisulfane	¹A	C₂
1544	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1545	SOCl₂	thionyl chloride	¹A^'	C_s
1546	SSCl₂	Thiothionyl chloride
1547	SeOCl₂	selenium oxychloride	¹A^'	C_s
1548	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1549	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1550	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1551	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1552	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1553	NCl₃	nitrogen trichloride	¹A₁	C_3v
1554	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1555	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1556	SbF₃	Antimony Trifluoride
1557	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1558	SbCl₃	Antimony Trichloride
1559	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1560	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1561	NI₃	Nitrogen triiodide
1562	PI₃	Phosphorus triiodide
1563	ClSSCl	Disulfur dichloride	¹A	C₂
1564	SF₃	Sulfur trifluoride	²A^'	C_s
1565	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1566	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1567	BrF₃	Bromine trifluoride	¹A₁	C_2v
1568	IF₃	iodone trifluoride
1569	HClO₃	Chloric Acid	¹A^'	C_s
1570	HClO₃	Chloric Acid	¹A	C₁
1571	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1572	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1573	SiHF₃	trifluorosilane
1574	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1575	CDCl₃	trichloromethane-d	¹A₁	C_3v
1576	CHCl₃	Chloroform	¹A₁	C_3v
1577	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1578	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1579	CHFClBr	fluorochlorobromomethane	¹A	C₁
1580	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1581	CHF₂I	difluoroiodomethane
1582	CHBr₂F	dibromofluoromethane
1583	CHFClI	fluorochloroiodomethane
1584	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1585	CHBr₃	bromoform	¹A₁	C_3v
1586	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1587	AsF₃H⁺	Arsenic trifluoride, protonated
1588	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1589	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1590	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1591	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1592	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1593	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1594	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1595	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1596	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1597	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1598	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1599	CH₃COF	Acetyl fluoride	¹A^'	NULL
1600	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1601	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1602	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1603	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1604	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1605	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1606	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1607	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1608	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1609	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1610	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1611	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1612	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1613	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1614	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1615	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1616	CH₂CHCH₂F	Allyl Fluoride
1617	CH₂CHCH₂F	Allyl Fluoride
1618	CH₃CHCHF	trans-1-Fluoro-1-propene
1619	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1620	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1621	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1622	CH₂FCH₂OH	2-fluoroethanol
1623	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1624	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1625	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1626	CH₂FCH₂CH₃	1-Fluoropropane
1627	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1628	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1629	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1630	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1631	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1632	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1633	B₅H₉	pentaborane9
1634	C₅H₄	pentatetraene
1635	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1636	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1637	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1638	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1639	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1640	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1641	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1642	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1643	C₅H₆	Propellane	¹A₁	D_3h
1644	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1645	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1646	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1647	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1648	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1649	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1650	C₅H₈	1,4-Pentadiene	¹A	C₂
1651	C₅H₈	1-pentyne	¹A^'	C_s
1652	C₅H₈	2,3-Pentadiene	¹A	C₁
1653	C₅H₈	Bicyclo[1.1.1]pentane
1654	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1655	C₅H₈	Cyclopentene	¹A^'	C_s
1656	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1657	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1658	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1659	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1660	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1661	C₅H₁₀	Cyclopentane	¹A	C₁
1662	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1663	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1664	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1665	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1666	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1667	C₅H₁₂	Pentane	¹A₁	C_2v
1668	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1669	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1670	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1671	C₃H₂N₂	Malononitrile	¹A₁	C_s
1672	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1673	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1674	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1675	C₄H₄N	pyrrolide radical	²A₂	C_2v
1676	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1677	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1678	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1679	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1680	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1681	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1682	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1683	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1684	C₄H₅N	Pyrrole	¹A₁	C_2v
1685	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1686	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1687	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1688	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1689	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1690	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1691	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1692	C₅H₈	Spiropentane	¹A₁	D_2d
1693	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1694	C₄H₉N	Pyrrolidine	¹A^'	C_s
1695	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1696	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1697	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1698	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1699	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1700	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1701	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1702	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1703	B₂O₃	diboron trioxide
1704	B₂O₃	diboron trioxide
1705	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1706	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1707	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1708	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1709	PO₄^---	phosphate	¹A₁	T_d
1710	SO₄^--	sulfate	¹A₁	T_d
1711	HOONO₂	peroxy nitric acid	¹A	C₁
1712	HSO₄^-	bisulfate anion	¹A^'	C_s
1713	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1714	CHOCOOH	oxo acetic acid	¹A^'	C_s
1715	CHOOCHO	diformyl ether
1716	H₂SO₄	Sulfuric acid	¹A	C₁
1717	H₂SeO₄	Selenic acid	¹A	C₂
1718	C₃H₃NO	Isoxazole	¹A^'	C_s
1719	C₃H₃NO	Oxazole	¹A^'	C_s
1720	C₃H₃NS	Thiazole
1721	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1722	H₃PO₄	Phosphoric Acid	¹A	C₃
1723	C₄H₄O	Furan	¹A₁	C₂
1724	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1725	C₄H₄S	Thiophene	¹A₁	C_2v
1726	C₄H₄Se	selenophene
1727	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1728	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1729	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1730	C₃H₄O₂	propanedial	¹A	C₁
1731	C₃H₄O₂	propenalol	¹A^'	C_s
1732	HOCHCCHOH	allenediol	¹A	C₂
1733	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1734	C₂H₄O₃	trioxolane124	¹A	C₂
1735	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1736	CH₂CHCONH₂	Acrylamide	¹A	C_s
1737	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1738	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1739	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1740	H₂NCH₂COOH	Glycine	¹A^'	C_s
1741	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1742	C₄H₆O	cis-2-butenal	¹A	C_s
1743	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1744	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1745	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1746	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1747	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1748	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1749	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1750	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1751	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1752	CH₂CHSCHCH₂	Divinyl sulfide
1753	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1754	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1755	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1756	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1757	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1758	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1759	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1760	C₃H₇NO	dimethylformamide	¹A^'	C_s
1761	C₃H₇NO	Propanamide	¹A^'	C₁
1762	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1763	C₄H₈O	Cyclobutanol	¹A^'	C₁
1764	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1765	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1766	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1767	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1768	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1769	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1770	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1771	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1772	C₃H₈O₂	Propylene glycol	¹A	C₁
1773	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1774	C₄H₁₀O	1-Butanol	¹A^'	C_s
1775	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1776	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1777	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1778	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1779	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1780	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1781	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1782	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1783	C₄H₉SH	1-Butanethiol
1784	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1785	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1786	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1787	FNO₃	Fluorine nitrate	¹A^'	C_s
1788	ClONO₂	Chlorine nitrate	¹A^'	C_s
1789	BrONO₂	Bromine nitrate	¹A^'	C_s
1790	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1791	ClO₄^-	perchlorate anion	¹A₁	T_d
1792	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1793	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1794	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1795	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1796	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1797	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1798	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1799	CF₄	Carbon tetrafluoride	¹A₁	T_d
1800	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1801	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1802	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1803	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1804	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1805	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1806	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1807	CCl₄	Carbon tetrachloride	¹A₁	T_d
1808	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1809	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1810	CBrCl₂F	bromodichlorofluoromethane
1811	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1812	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1813	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1814	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1815	CBr₂ClF	dibromochlorofluoromethane
1816	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1817	CCl₃I	trichloroiodomethane
1818	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1819	CFClBrI	fluorochlorobromoiodomethane
1820	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1821	CF₂I₂	difluorodiiodomethane
1822	CBr₄	Carbon tetrabromide	¹A₁	T_d
1823	CCl₂I₂	dichlorodiiodomethane
1824	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1825	GeBr₄	Germanium tetrabromide
1826	CI₄	tetraiodomethane
1827	SiI₄	silicon tetraiodide
1828	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1829	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1830	SeF₄	Selenium tetrafluoride
1831	SCl₄	Sulfur tetrachloride
1832	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1833	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1834	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1835	HClO₄	perchloric acid	¹A	C_s
1836	HSO₃F	Fluorosulfonic acid	¹A	C₁
1837	CF₃OH	trifluoromethanol	¹A^'	C_s
1838	CH₂ClCCCl	1,3-dichloropropyne
1839	CHCl₂CCH	3,3-dichloropropyne
1840	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1841	CHCl₂CHO	dichloroacetaldehyde
1842	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1843	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1844	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1845	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1846	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1847	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1848	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1849	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1850	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1851	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1852	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1853	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1854	CH₂FCH₂CH₂F	1,3-difluoropropane
1855	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1856	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1857	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1858	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1859	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1860	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1861	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1862	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1863	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1864	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1865	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1866	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1867	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1868	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1869	XeF₄	Xenon tetrafluoride
1870	C₂H₂N₂O	Furazan
1871	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1872	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1873	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1874	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1875	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1876	C₆H₄	Benzyne	¹A₁	C_2v
1877	C₆H₅	phenyl	²A₁	C_2v
1878	C₆H₅^-	phenyl anion	¹A₁	C_2v
1879	C₆H₆	Prismane
1880	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1881	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1882	C₆H₆	Benzene	¹A_1g	D_6h
1883	C₆H₆	Benzvalene	¹A₁	C_2v
1884	C₆H₆	Dewar Benzene
1885	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1886	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1887	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1888	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1889	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1890	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1891	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1892	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1893	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1894	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1895	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1896	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1897	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1898	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1899	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1900	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1901	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1902	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1903	C₆H₁₀	1-Hexyne	¹A^'	C_s
1904	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1905	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1906	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1907	C₆H₁₀	2-Hexyne	¹A^'	C₁
1908	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1909	C₆H₁₀	cyclohexene	¹A	C₂
1910	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1911	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1912	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1913	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1914	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1915	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1916	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1917	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1918	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1919	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1920	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1921	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1922	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1923	C₆H₁₂	Cyclohexane	¹A	twist boat
1924	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1925	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1926	C₆H₁₂	hex-1-ene	¹A^'	C_s
1927	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1928	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1929	C₆H₁₄	Hexane	¹A_g	C_2h
1930	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1931	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1932	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1933	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1934	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1935	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1936	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1937	CH₃N₅	5-Aminotetrazole	¹A	C₁
1938	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1939	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1940	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1941	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1942	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1943	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1944	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1945	C₅H₅N	Pyridine	¹A₁	C_2v
1946	B₃N₃H₆	borazine	¹A₁^'	D_3h
1947	C₆H₆	Fulvene	¹A₁	C_2v
1948	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1949	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1950	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1951	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1952	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1953	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1954	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1955	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1956	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1957	C₅H₉N	Pentanenitrile	¹A^'	C_s
1958	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1959	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1960	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1961	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1962	C₅H₁₁N	Piperidine	¹A^'	NH axial
1963	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1964	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1965	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1966	C₂O₄^--	oxalate anion	¹A₁	D_2d
1967	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1968	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1969	C₃H₂O₃	vinylene carbonate
1970	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1971	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1972	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1973	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1974	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1975	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1976	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1977	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1978	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1979	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1980	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1981	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1982	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1983	C₄H₅NS	4-Methylthiazole	¹A	C₁
1984	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1985	C₅H₆O	2H-Pyran
1986	C₅H₆O	2-methylfuran	¹A^'	C_s
1987	C₅H₆O	3-Methylfuran	¹A^'	C_s
1988	C₅H₆O	Pentadienal
1989	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1990	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1991	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1992	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1993	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1994	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1995	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1996	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1997	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1998	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1999	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2000	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2001	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2002	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2003	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2004	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2005	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2006	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2007	C₄H₇NO	Methacrylamide	¹A	C₁
2008	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2009	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2010	C₃H₇ONO	Propyl nitrite	¹A	C₁
2011	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2012	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2013	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2014	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2015	NH₂COOC₂H₅	Urethane	¹A	C₁
2016	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2017	C₅H₈O	Cyclopentanone	¹A	C₂
2018	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2019	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2020	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2021	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2022	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2023	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2024	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2025	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2026	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2027	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2028	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2029	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2030	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2031	C₄H₉NO	Butanamide	¹A	C₁
2032	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2033	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2034	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2035	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2036	C₅H₁₀O	2-Pentanone	¹A	C₁
2037	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2038	C₅H₁₀O	Cyclopentanol	¹A	C₁
2039	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2040	C₅H₁₀O	Pentanal	¹A^'	C₁
2041	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2042	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2043	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2044	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2045	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2046	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2047	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2048	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2049	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2050	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2051	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2052	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2053	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2054	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2055	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2056	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2057	C₅H₁₂O	2-Pentanol	¹A	C₁
2058	C₅H₁₂O	3-Pentanol	¹A	C₁
2059	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2060	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2061	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2062	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2063	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2064	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2065	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2066	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2067	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2068	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2069	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2070	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2071	C₄F₂	difluorobutadiyne
2072	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2073	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2074	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2075	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2076	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2077	C₂ClF₃	Ethene, chlorotrifluoro-
2078	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2079	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2080	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2081	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2082	C₂Br₄	tetrabromoethene
2083	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2084	SiF₅^-	silicon pentafluoride anion
2085	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2086	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2087	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2088	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2089	SF₅	Sulfur pentafluoride	²A₁	C_4v
2090	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2091	BrF₅	bromine pentafluoride	¹A₁	C_4v
2092	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2093	IF₅	pentafluoroiodine
2094	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2095	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2096	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2097	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2098	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2099	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2100	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2101	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2102	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2103	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2104	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2105	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2106	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2107	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2108	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2109	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2110	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2111	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2112	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2113	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2114	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2115	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2116	C₄H₈O₂	Butanoic acid	¹A	C₁
2117	C₆H₅CH₂	benzyl radical	²B₁	C_s
2118	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2119	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2120	C₇H₈	Norbornadiene	¹A₁	C_2v
2121	C₇H₁₂	Norbornane	¹A₁	C_2v
2122	C₇H₁₄	cycloheptane	¹A	C₂
2123	C₇H₁₆	2-methylhexane	¹A	C₁
2124	C₇H₁₆	3-methylhexane	¹A	C₁
2125	C₇H₁₆	heptane	¹A₁	C_2v
2126	CH(CN)₃	tricyanomethane
2127	HN=C=C(CN)₂	Dicyanoketenimine
2128	C₆H₅NH₂	aniline	¹A^'	C_s
2129	C₆H₁₃N	cyclohexanamine	¹A	C₁
2130	C₆H₁₅N	triethylamine	¹A	C₃
2131	N₂O₅	Dinitrogen pentoxide		C₂
2132	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2133	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2134	C₅H₄O₂	furfural	¹A^'	OCCO cis
2135	C₅H₄O₂	furfural	¹A^'	OCCO trans
2136	C₆H₅O	phenoxy radical	²B₁	C_2v
2137	C₆H₅OH	phenol	¹A^'	C_s
2138	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2139	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2140	C₅H₈O₂	Acetylacetone	¹A	C₂
2141	C₇H₁₀	Norbornene
2142	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2143	C₆H₁₂O	Oxepane
2144	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2145	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2146	F₂CCCF₂	tetrafluoroallene
2147	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2148	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2149	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2150	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2151	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2152	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2153	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2154	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2155	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2156	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2157	C₆H₅Br	bromobenzene	¹A₁	C_2v
2158	C₈H₆	Calicene	¹A₁	C_2v
2159	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2160	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2161	C₈H₆	Pentalene	¹A_g	C_2h
2162	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2163	C₈H₈	cubane	¹A_1G	O_h
2164	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2165	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2166	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2167	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2168	C₈H₁₆	cyclooctane	¹A₁	D_4d
2169	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2170	C₈H₁₈	Octane	¹A_G	C_2h
2171	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2172	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2173	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2174	S₄N₄	Tetrasulfur tetranitride
2175	S₈	Octasulfur	¹A₁	D_4d
2176	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2177	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2178	C₆H₅OCH₃	Anisole	¹A^'	C_s
2179	C₅H₉NO₂	Proline	¹A	C₁
2180	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2181	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2182	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2183	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2184	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2185	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2186	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2187	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2188	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2189	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2190	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2191	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2192	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2193	C₆H₄Cl₂	1,4-dichlorobenzene
2194	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2195	C₉H₈	Indene	¹A^'	C_s
2196	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2197	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2198	C₉H₂₀	Nonane	¹A₁	C_2v
2199	C(CN)₄	tetracyanomethane	¹A₁	T_d
2200	C₅H₄N₄	purine	¹A	C_s
2201	C₈H₇N	Indole	¹A^'	C_s
2202	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2203	C₆H₅COOH	benzoic acid	¹A^'	C_s
2204	CH₃COC₆H₅	acetophenone	¹A	C₁
2205	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2206	C₃F₆	hexafluoropropene
2207	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2208	C₈H₁₈O	1-Octanol
2209	C₁₀H₈	Azulene	¹A₁	C_2v
2210	C₁₀H₈	naphthalene	¹A_g	D_2h
2211	C₁₀H₁₀	bullvalene
2212	C₁₀H₁₆	adamantane	¹A₁	T_d
2213	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2214	C₁₀H₂₂	Decane	¹A_G	C_2h
2215	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2216	C₄F₆	perfluorobutadiene	¹A	C₂
2217	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2218	C₃F₈	perfluoropropane	¹A₁	C_2v
2219	Fe(CO)₅	Iron pentacarbonyl	¹A₁	C_4v
2220	Fe(CO)₅	Iron pentacarbonyl	¹A₁^'	D_3h
2221	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2222	C₁₂H₈	biphenylene	¹A_g	D_2h
2223	C₁₂H₁₀	biphenyl	¹A	D₂
2224	C₁₂H₁₀	Heptalene	¹A	C₂
2225	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2226	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2227	S₂F₁₀	disulphur decafluoride
2228	C₁₃H₁₀	Fluorene
2229	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2230	C₁₄H₁₄	Bibenzyl	¹A	C₂
2231	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2232	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2233	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2234	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2235	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2236	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Li⁺	Lithium atom cation	li+
5	Na⁺	Sodium atom cation	na+
6	K⁺	Potassium atom cation	k+
7	Ca^-	Calcium atom anion	ca-
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	Ti^-	Titanium atom anion	ti-
11	Ti⁺	Titanium atom cation	ti+
12	SiH₄⁺	Silane cation	sih4+
13	Cr	Chromium atom	cr
14	Mn	Manganese atom	mn
15	HI⁺	Hydrogen iodide cation	hi+
16	Fe	Iron atom	fe
17	Co	Cobalt atom	cobalt
18	Ni	Nickel atom	ni
19	SiN	Silicon nitride	sin
20	TiN	Titanium mononitride	tin
21	SbN	Antimony nitride	sbn
22	CH₃O	Methoxy radical	ch3o
23	CH₃S	thiomethoxy	ch3s
24	H₂ONH₃	Water Ammonia Dimer	h2onh3
25	KI	Potassium Iodide	ki
26	ZnF^-	Zinc monofluoride anion	znf-
27	ZnF⁺	Zinc monofluoride cation	znf+
28	SbF	Antimony monofluoride	sbf
29	SbCl	Antimony monochloride	sbcl
30	FHF	Hydrogen difluoride	fhf
31	H₂F₂	Hydrogen fluoride dimer	h2f2
32	CuCN	Copper cyanide	cucn
33	HCNN	diazomethyl radical	hcnn
34	NH₂BHNH₂	diaminoborane	nh2bhnh2
35	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
36	CS₂H⁺	Carbon disulfide, protonated	cs2h+
37	HNNO	nitrosoazane	hnno
38	CH₃CO^-	Acetyl anion	ch3co-
39	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
40	H₂OH₂CO	water formaldehyde dimer	h2oh2co
41	CH₃OHH₂O	methanol water dimer	ch3ohh2o
42	H₂OCH₃OH	water methanol dimer	h2och3oh
43	FOO	Dioxygen monofluoride radical	foo
44	CH₂CHF⁺	fluoroethene cation	ch2chf+
45	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
46	B(CH₃)₃	trimethylborane	bme3
47	SiH(CH₃)₃	trimethylsilane	trimsi
48	C₃H₇N	Azetidine	azet
49	Li₂O₂	dilithium dioxide	li2o2
50	Na₂O₂	disodium dioxide	na2o2
51	C₂H₂CO	cyclopropenone	c2h2co
52	HCCCHO	2-propynal	hcccho
53	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
54	H₂CS₃	thiocarbonic acid	h2cs3
55	C₃H₄O	2-Propyn-1-ol	c107197
56	C₃H₄O	Methylketene	c6004440
57	NH₂CONH₂⁺	Urea cation	urea+
58	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
59	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
60	HCOOHH₂O	Formic acid water dimer	hcoohh2o
61	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
62	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
63	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
64	Na₂F₂	Sodium Fluoride Dimer	na2f2
65	AlBr₃	Aluminum Bromide	albr3
66	ClO₃	Chlorine trioxide	clo3
67	BrO₃^-	Bromate anion	bro3-
68	AsBr₃	Arsenic tribromide	asbr3
69	CHCl₂I	dichloroiodomethane	chcl2i
70	CHI₃	Iodoform	chi3
71	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
72	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
73	CH₂CFCH₃	2-fluoropropene	2fpro
74	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
75	C₅H₇	1,3-pentadienyl radical	pdyl
76	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
77	C₂H₃N₃	1H-1,2,4-Triazole	c288880
78	C₄H₅N	2H-pyrrole	pyrrole2
79	C₄H₅N	3H-pyrrole	pyrrole3
80	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
81	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
82	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
83	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
84	C₄H₄O⁺	Furan cation	furan+
85	C₄H₈O	Furan, tetrahydro-	thf
86	C₄H₁₀O⁺	1-Butanol cation	butanol1+
87	CCl₄⁺	Carbon tetrachloride cation	ccl4+
88	CBr₃I	tribromoiododmethane	cbr3i
89	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
90	CHClCCHCl	1,3-dichloroallene	chclcchcl
91	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
92	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
93	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
94	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
95	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
96	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
97	C₄H₉F	1-fluorobutane	butaf1
98	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
99	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
100	C₆H₆⁺	Benzene cation	c6h6+
101	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
102	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
103	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
104	C₆H₁₂	3-methylenepentane	c760214
105	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
106	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
107	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
108	C₅H₅N	E-2,4-pentadienenitrile	bdcn
109	Li₂CO₃	Lithium Carbonate	li2co3
110	C₄H₄O₂	2(5H)-Furanone	furanone
111	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
112	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
113	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
114	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
115	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
116	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
117	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
118	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
119	C₂FCl₃	fluorotrichloroethene	c2fcl3
120	SbCl₅	Antimony pentachloride	sbcl5
121	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
122	C₆H₅CH₃	toluene	toluene
123	C₇H₈	cycloheptatriene	cht
124	C₇H₈	Quadricyclane	qucy
125	C₆H₇N	2-Methylpyridine	mp
126	C₆H₁₃N	2-Methylpiperidine	pip2m
127	C₅H₅NO	2(1H)-Pyridinone	c72762006
128	C₅H₅NO	2(3H)-Pyridinone	c9000048
129	C₅H₅NO	2(5H)-Pyridinone	c9000037
130	C₅H₅NO	2-Pyridinol	c109104
131	C₅H₅NO	3(2H)-Pyridinone	c9000004
132	C₅H₅NO	3(4H)-Pyridinone	c9000026
133	C₅H₅NO	3(6H)-Pyridinone	c9000015
134	C₅H₅NO	3-Pyridinol	c109002
135	C₅H₅NO	4(1H)-Pryidinone	c9000060
136	C₅H₅NO	4(3H)-Pryidinone	c9000059
137	C₅H₅NO	4-Pyridinol	c626642
138	C₆H₆O	2,4-Cyclohexadienone	c24599573
139	C₆H₅SH	Benzenethiol	phsh
140	C₄H₈O₂S	Sulfolane	sulfolane
141	CH(C₂H₃)₃	trivinyl methane	tvm
142	C₆H₁₂O	hexanal	c6h12o
143	CF₃COCl	trifluoroacetyl chloride	cf3cocl
144	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
145	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
146	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
147	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
148	CH₃C₆H₄CH₃	meta-xylene	mxylene
149	CH₃C₆H₄CH₃	paraxylene	pxylene
150	C₄O₄^--	squarate dianion	c4o4--
151	C₄H₄N₂O₂	Uracil	uracil
152	C₆H₁₂O₂	Methyl pivalate	c598981
153	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
154	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
155	IF₇	Iodine heptafluoride	if7
156	C₆H₄F₂	metadifluorobenzene	mdfb
157	C₆H₅NO₂	Nitrobenzene	c6h5no2
158	C₆N₄^-	tetracyanoethylene anion	tcne-
159	Fe(C₅H₅)₂	ferrocene	fecp2
160	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
161	C₁₂H₈	Acenaphthylene	acenaph
162	C₁₄H₁₀	Phenanthrene	phenanthrene
163	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