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

List of which calculations are completed at mPW1PW91 /3-21G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹A₁	C_2v
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	Sn	Tin atom
127	Sn⁺	Tin cation
128	CH	Methylidyne	²Π_1/2	C_∞v
129	CH	Methylidyne	⁴Σ^-	C_∞v
130	CH^-	methylidyne anion	³Σ	C_∞v
131	CH⁺	Methylidyne cation	¹Σ	C_∞v
132	SiH	Silylidyne	²Π	C_∞v
133	SiH^-	silicon monohydride anion	³Σ	C_∞v
134	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
135	GeH	germylidene	²Π	C_∞v
136	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
137	CH₂	Methylene	³B₁	C_2v
138	CH₂	Methylene	³Σ_G	D_∞h
139	CH₂	Methylene	¹A₁	C_2v
140	CH₂^-	methylene anion	²B₁	C_2v
141	CH₂⁺	methylene cation	²A₁	C_2v
142	CH₂⁺	methylene cation	²Π	D_∞h
143	SiH₂	silicon dihydride	¹A₁	C_2v
144	SiH₂	silicon dihydride	³B₁	C_2v
145	SiH₂^-	silicon dihydride anion	²B₁	C_2v
146	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
147	GeH₂	germylene	¹A₁	C_2v
148	GeH₂^-	germylene anion	²B₁	C_2v
149	CH₃	Methyl radical	²A₁	D_3h
150	CH₃^-	methyl anion	¹A₁	C_3v
151	CH₃⁺	methyl cation	¹A₁^'	D_3h
152	SiH₃	Silyl radical	²A₁	C_3v
153	SiH₃^-	Silyl anion	¹A₁	C_3v
154	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
155	GeH₃	Germyl radical	²A₁	C_3v
156	GeH₃⁺	germyl cation	¹A₁^'	D_3h
157	CD₄	methane-d4	¹A₁	T_d
158	CH₂D₂	methane-d2	¹A₁	C_2v
159	CH₃D	methane-d	¹A₁	C_3v
160	CH₄	Methane	¹A₁	T_d
161	CH₄^-	Methane anion	²A₁	T_d
162	CH₄^-	Methane anion	²A₁	C_3v
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	GeH₄	Germane	¹A₁	T_d
170	SnH₄	Stannane
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N^-	Nitrogen atom anion	³S	K_h
174	N⁺	Nitrogen atom cation	³P	K_h
175	P	Phosphorus atom	⁴S	K_h
176	P^-	Phosphorus atom anion	³P	K_h
177	P⁺	Phosphorus atom cation	³P	K_h
178	V	Vanadium atom	⁴F	K_h
179	V⁺	Vanadium atom cation	⁵D	K_h
180	As	Arsenic atomic	⁴S	K_h
181	As^-	Arsenic anion	³P	K_h
182	As⁺	Arsenic cation	³P	K_h
183	Sb	Antimony atom
184	NH	Imidogen	³Σ^-	C_∞v
185	NH	Imidogen	¹Σ⁺	C_∞v
186	NH^-	Imidogen anion	²Π	C_∞v
187	NH⁺	imidogen cation	²Π	C_∞v
188	PH	phosphorus monohydride	³Σ^-	C_∞v
189	PH	phosphorus monohydride	¹Δ	C_∞v
190	PH^-	phosphorus monohydride anion	²Π	C_∞v
191	PH⁺	phosphorus monohydride cation	²Π	C_∞v
192	AsH	Arsenic monohydride	³Σ	C_∞v
193	AsH	Arsenic monohydride	¹Σ	C_∞v
194	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
195	SbH	Antimony monohydride
196	ND₂	Amidogen-d2	²B₁	C_2v
197	NH₂	Amino radical	²B₁	C_2v
198	NH₂^-	amino anion	¹A₁	C_2v
199	NH₂⁺	Amino cation	³B₁	C_2v
200	NH₂⁺	Amino cation	¹A₁	C_2v
201	PH₂	Phosphino radical	²B₁	C_2v
202	PH₂^-	Phosphino anion	¹A₁	C_2v
203	PH₂⁺	Phosphino cation	¹A₁	C_2v
204	AsH₂	Arsenic dihydride	²A₁	C_2v
205	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
206	ND₃	Ammonia-d3	¹A₁	C_3v
207	NH₃	Ammonia	¹A₁	C_3v
208	NH₃^-	Ammonia anion	²A₁	C_3v
209	NH₃⁺	ammonia cation	²A₂^"	D_3h
210	PH₃	Phosphine	¹A₁	C_3v
211	PH₃⁺	Phosphine cation	²A₁	C_3v
212	AsH₃	Arsine	¹A₁	C_3v
213	AsH₃⁺	Arsine cation	²A₁	C_3v
214	SbH₃	Stibine
215	AsH₄⁺	Arsonium
216	NH₄	Ammonium radical
217	NH₄⁺	ammonium cation	¹A₁	T_d
218	PH₄	Phosphoranyl radical
219	PH₄⁺	phosphonium cation
220	O	Oxygen atom	³S	K_h
221	O^-	Oxygen atom anion	²P	K_h
222	O⁺	Oxygen atom cation	⁴S	K_h
223	S	Sulfur atom	³P	K_h
224	S	Sulfur atom
225	S^-	Sulfur atom anion	²P	K_h
226	S⁺	Sulfur atom cation	⁴S	K_h
227	Se	Selenium atom	³P	K_h
228	Se^-	Selenium atom anion	²P	K_h
229	Se⁺	Selenium atom cation	⁴S	K_h
230	Te	Tellurium atom
231	Te⁺	Tellurium atom cation
232	DO	Hydroxyl-d	²Π	C_∞v
233	OH	Hydroxyl radical	²Π	C_∞v
234	OH^-	hydroxide anion	¹Σ	C_∞v
235	OH⁺	hydoxyl cation	³Σ	C_∞v
236	OH⁺	hydoxyl cation	¹Σ	C_∞v
237	DS	Mercapto-d	²Π	C_∞v
238	HS	Mercapto radical	²Π	C_∞v
239	HS^-	mercapto anion	¹Σ	C_∞v
240	HS⁺	sulfur monohydride cation	³Σ	C_∞v
241	CrH	Chromium hydride	⁶Σ	C_∞v
242	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
243	HSe	Selenium monohydride	²Π	C_∞v
244	HSe^-	selenium monohydride anion	¹Σ	C_∞v
245	HSe⁺	selenium monohydride cation	³Σ	C_∞v
246	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
247	TeH	Telluryl radical
248	D₂O	Deuterium oxide	¹A₁	C_2v
249	H₂O	Water	¹A₁	C_2v
250	H₂O^-	water anion	²A₁	C_2v
251	H₂O^-	water anion	²A^'	C_s
252	H₂O⁺	water cation	²B₁	C_2v
253	HDO	Water-d1	¹A₁	C_2v
254	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
255	H₂S	Hydrogen sulfide	¹A₁	C_2v
256	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
257	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
258	H₂Se	Hydrogen selenide	¹A₁	C_2v
259	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
260	H₂Te	Hydrogen Telluride
261	H₃O⁺	hydronium cation	¹A₁	C_3v
262	H₃S⁺	Sulfonium cation	¹A₁	C_3v
263	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
264	F	Fluorine atom	²P	K_h
265	F^-	Fluorine atom anion	¹S	K_h
266	F⁺	Fluorine atom cation	³S	K_h
267	F⁺	Fluorine atom cation	¹D	K_h
268	Cl	Chlorine atom	²P	K_h
269	Cl^-	Chlorine atom anion	¹S	K_h
270	Cl⁺	Chlorine atom cation	³P	K_h
271	Cl⁺	Chlorine atom cation	¹D	K_h
272	Br	Bromine atom	²P	K_h
273	Br^-	Bromine atom anion	¹S	K_h
274	Br⁺	Bromine atom cation	³P	K_h
275	I	Iodine atom	²P	K_h
276	DF	Hydrofluoric acid-d	¹Σ	C_∞v
277	HF	Hydrogen fluoride	¹Σ	C_∞v
278	HF^-	hydrogen fluoride anion	²Σ	C_∞v
279	HF⁺	hydrogen fluoride cation	²Π	C_∞v
280	DCl	Hydrochloric acid-d	¹Σ	C_∞v
281	HCl	Hydrogen chloride	¹Σ	C_∞v
282	HCl^-	hydrogen chloride anion	²Σ	C_∞v
283	HCl⁺	hydrogen chloride cation	²Π	C_∞v
284	HBr	hydrogen bromide	¹Σ	C_∞v
285	HBr^-	hydrogen bromide anion	²Σ	C_∞v
286	HBr⁺	hydrogen bromide cation	²Π	C_∞v
287	HI	Hydrogen iodide	¹Σ	C_∞v
288	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
289	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
290	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
291	Ne	Neon atom	¹S	K_h
292	Ne	Neon atom
293	Ne^-	Neon atom anion	²S	K_h
294	Ne⁺	Neon atom cation	²P	K_h
295	Ar	Argon atom	¹S	K_h
296	Ar^-	Argon atom anion	²S	K_h
297	Ar⁺	Argon atom cation	²P	K_h
298	Kr	Krypton atom	¹S	K_h
299	Kr⁺	Krypton cation	²P	K_h
300	Xe	Xenon atom	¹S	K_h
301	HeLi⁺	Helium Lithium cation
302	NeH	neon hydrogen	²Σ	C_∞v
303	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
304	ArH⁺	Argon hydride cation	¹Σ	C_∞v
305	KrH⁺	Protonated Krypton	¹Σ	C_∞v
306	XeH⁺	Xenon, protonated	¹Σ	C_∞v
307	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
308	Li₂	Lithium diatomic	¹Σ_g	D_∞v
309	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
310	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
311	NaLi	lithium sodium	¹Σ	C_∞v
312	NaLi^-	lithium sodium anion	²Σ	C_∞v
313	NaLi⁺	lithium sodium cation	²Σ	C_∞v
314	LiK	Lithium Potassium	¹Σ	C_∞v
315	Na₂	Sodium diatomic	¹Σ_g	D_∞h
316	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
317	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
318	NaK	Sodium Potassium	¹Σ	C_∞v
319	NaK⁺	Sodium Potassium diatomic cation		1
320	K₂	Potassium diatomic	¹Σ_g	D_∞h
321	Cu₂	Copper diatomic	¹Σ_g	D_∞h
322	LiBe	Lithium Beryllium	²Σ	C_∞v
323	LiMg	Lithium magnesium	²Σ	C_∞v
324	NaBe	Sodium Beryllium	²Σ	C_∞v
325	NaMg	Sodium Magnesium	²Σ	C_∞v
326	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
327	Be₂	Beryllium diatomic	³Π_g	D_∞h
328	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
329	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
330	BeMg	Beryllium Magnesium	¹Σ	C_∞v
331	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
332	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
333	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
334	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
335	LiB	Lithium boride	³Π	C_∞v
336	LiAl	Lithium Aluminum
337	NaAl	Sodium aluminum	¹Σ	C_∞v
338	BeB	Beryllium monoboride	²Π	C_∞v
339	B₂	Boron diatomic	³Σ_g	D_∞h
340	B₂	Boron diatomic	¹Σ_g	D_∞h
341	B₂	Boron diatomic	⁵Σ_u	D_∞h
342	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
343	B₂⁺	Boron diatomic cation	²Π	D_∞h
344	BAl	Boron Aluminum	³Σ	C_∞v
345	Al₂	Aluminum diatomic	³Σ_g	D_∞h
346	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
347	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
348	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
349	BGa	Boron Gallium	³Σ	C_∞v
350	AlGa	Aluminum Gallium	³Σ	C_∞v
351	AlGa	Aluminum Gallium	¹Σ	C_∞v
352	Ga₂	Gallium diatomic	³P_iu
353	HBBH	Diborane(2)	³Σ_G	D_∞h
354	LiBH₄	Lithium borohydride	¹A₁	C_3v
355	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
356	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
357	B₂H₆	Diborane	¹A_g	D_2h
358	B₂H₆⁺	Diborane cation
359	Al₂H₆	dialane	¹A_G	D_2h
360	Ga₂H₆	digallane	¹A_G	D_2h
361	LiC	Lithium Carbide	⁴Σ	C_∞v
362	BeC	Beryllium Carbide	³Σ^-	C_∞v
363	BeC	Beryllium Carbide
364	CaC	Calcium monocarbide
365	BC	boron monocarbide	⁴Σ^-	C_∞v
366	BC	boron monocarbide	²Π	C_∞v
367	BC^-	boron monocarbide anion	³Π_u	C_∞v
368	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
369	BC⁺	boron monocarbide cation	³Σ	C_∞v
370	BC⁺	boron monocarbide cation	¹Σ	C_∞v
371	AlC	Aluminum carbide	⁴Σ	C_∞v
372	BSi	Boron silicide	⁴Σ	C_∞v
373	BSi	Boron silicide	²Σ	C_∞v
374	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
375	C₂	Carbon diatomic	³Π_u	D_∞h
376	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
377	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
378	C₂⁺	carbon diatomic cation	²Π	D_∞h
379	SiC	silicon monocarbide	³Σ	C_∞v
380	SiC	silicon monocarbide	¹Σ	C_∞v
381	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
382	SiC⁺	silicon monocarbide cation	²Π	C_∞v
383	Si₂	Silicon diatomic	³Σ_g	D_∞h
384	Si₂	Silicon diatomic	¹Σ_g	D_∞h
385	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
386	Si₂⁺	silcon diatomic cation	²Π	D_∞h
387	GeC	Germanium monocarbide	¹Σ	C_∞v
388	GeC	Germanium monocarbide
389	SiGe	Silicon Germanium
390	Ge₂	Germanium diatomic	³Σ_g	D_∞h
391	C₂H	Ethynyl radical	²Σ	C_∞v
392	C₂H^-	Ethynyl anion	¹Σ	C_∞v
393	C₂H⁺	Ethynyl cation	³Π	C_∞v
394	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
395	ZnCH₂	Zinc methylene	³B₁	C_2v
396	ZnCH₂	Zinc methylene	¹A₁	C_2v
397	ZnCH₂	Zinc methylene	¹A^'	C_s
398	C₂H₂	Acetylene	¹Σ_g	D_∞h
399	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
400	C₂H₂⁺	acetylene cation
401	CCH₂	vinylidene	¹A₁	C_2v
402	CCH₂	vinylidene	³B₂	C_2v
403	H₂CC^-	vinylidene anion
404	HCCH^-	acetylene anion
405	HCCH^-	acetylene anion
406	Si₂H₂	disilyne
407	Si₂H₂	disilyne
408	Si₂H₂	disilyne
409	Si₂H₂	disilyne
410	CH₃Li	methyl lithium	¹A₁	C_3v
411	CuCH₃	monomethyl copper	¹A₁	C_3v
412	ZnCH₃	Zinc monomethyl	²A₁	C_3v
413	CH₂BH	methyleneborane	¹A₁	C_2v
414	C₂H₃	vinyl	²A^'	C_s
415	C₂H₃^-	vinyl anion	¹A^'	C_s
416	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
417	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
418	C₂H₄	Ethylene	¹A_g	D_2h
419	C₂H₄^-	Ethylene anion	²B_2g	D_2h
420	C₂H₄^-	Ethylene anion	²A_g	C_2h
421	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
422	C₂H₄⁺	Ethylene cation	²B₃	D₂
423	CH₃CH	methylmethylene	³A^"	C_s
424	CH₂SiH₂	silaethylene	¹A₁	C_2v
425	Si₂H₄	Disilene
426	Si₂H₄	Disilene
427	Si₂H₄	Disilene
428	CH₃BH₂	methylborane	¹A^'	C_s
429	C₂H₅	Ethyl radical	²A^'	C_s
430	C₂H₅^-	Ethyl anion	¹A^'	C_s
431	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
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	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
441	LiN	Lithium Nitride	³Σ	C_∞v
442	LiN	Lithium Nitride	¹Σ	C_∞v
443	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
444	LiP	Lithium monophosphide
445	LiP	Lithium monophosphide
446	BeN	Beryllium mononitride	⁴Σ	C_∞v
447	BeN	Beryllium mononitride	²Π	C_∞v
448	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
449	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
450	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
451	MgN	Magnesium Nitride
452	MgN	Magnesium Nitride
453	BN^-	boron nitride anion	²Σ	C_∞v
454	AlN^-	aluminum mononitride anion	²Σ	C_∞v
455	AlN⁺	aluminum mononitride cation	²Π	C_∞v
456	BP	Boron monophosphide	³Π	C_∞v
457	BP	Boron monophosphide	¹Σ	C_∞v
458	AlP	Aluminum monophosphide	³Σ	C_∞v
459	AlP	Aluminum monophosphide	³Π	C_∞v
460	AlP	Aluminum monophosphide	¹Σ	C_∞v
461	GaN	Gallium mononitride	³Π	C_∞v
462	GaN	Gallium mononitride	¹Σ	C_∞v
463	GaP	Gallium monophosphide	³Σ	C_∞v
464	GaP	Gallium monophosphide	¹Σ	C_∞v
465	GaAs	Gallium arsenide	³Π
466	GaAs	Gallium arsenide	¹Σ
467	BN	boron nitride	³Π	C_∞v
468	BN	boron nitride	¹Σ	C_∞v
469	BN⁺	boron nitride cation	²Π	C_∞v
470	AlN	Aluminum nitride	³Π_i	C_∞v
471	AlN	Aluminum nitride	¹Σ	C_∞v
472	CN	Cyano radical	²Σ	C_∞v
473	CN^-	cyanide anion	¹Σ	C_∞v
474	CN⁺	Cyano cation	¹Σ	C_∞v
475	CP	Carbon monophosphide	²Σ	C_∞v
476	CP^-	carbon monophosphide anion	¹Σ	C_∞v
477	CP⁺	carbon monophosphide cation	³Σ	C_∞v
478	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
479	SiN	Silicon nitride	²Σ	C_∞v
480	SiN^-	silicon mononitride anion	¹Σ	C_∞v
481	SiN⁺	silicon mononitride cation	³Π	C_∞v
482	SiP	Silicon monophosphide	²Π	C_∞v
483	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
484	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
485	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
486	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
487	N₂	Nitrogen diatomic
488	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
489	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
490	PN	Phosphorus mononitride	¹Σ	C_∞v
491	PN^-	phosphorus nitride anion	²Π	C_∞v
492	PN⁺	phosphorus nitride cation	²Π	C_∞v
493	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
494	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
495	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
496	AsN	Arsenic mononitride	¹Σ	C_∞v
497	AsP	Arsenic monophosphide	¹Σ	C_∞v
498	As₂	Arsenic diatomic	¹Σ_g	D_∞h
499	HNB	hydrogen nitrogen boron	²Σ	C_∞v
500	HNC	hydrogen isocyanide	¹Σ	C_∞v
501	HCN	Hydrogen cyanide	¹Σ	C_∞v
502	HCN^-	Hydrogen cyanide anion	²A^'	C_s
503	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
504	HNC⁺	hydrogen isocyanide cation
505	HCP	Phosphaethyne	¹Σ	C_∞v
506	HCP⁺	Phosphaethyne cation
507	NNH	Dinitrogen monohydride	²A^'	C_s
508	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
509	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
510	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
511	LiNH₂	lithium amide
512	HBNH	Boranimine	¹Σ	C_∞v
513	CNH₂	Aminomethylidyne radical	²B₂	C_2v
514	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
515	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
516	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
517	HCNH	methyleneazane	²A^'	CS cis
518	HCNH	methyleneazane	²A^'	CS trans
519	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
520	H₂NN	Isodiazene
521	N₂H₂	(E)-diazene	¹A_g	C_2h
522	N₂H₂	(Z)-Diazene	¹A₁	C_2v
523	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
524	CH₂NH	Methanimine	¹A^'	C_s
525	CH₂NH⁺	Methanimine cation
526	CHNH₂	aminomethylene
527	CHNH₂⁺	Aminocarbene cation
528	CH₂PH	Phosphaethene	¹A^'	C_s
529	BH₂NH₂	Boranamine
530	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
531	N₂H₄	Hydrazine	¹A	C₂
532	N₂H₄⁺	hydrazine cation	²A_G	C_2h
533	P₂H₄	Diphosphine	¹A	C₂
534	CH₃NH₂	methyl amine	¹A^'	C_s
535	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
536	CH₃PH₂	Methyl phosphine	¹A^'	C_s
537	SiH₃NH₂	Silane, amino
538	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
539	BH₃PH₃	borane phosphine
540	BH₃NH₃	borane ammonia	¹A₁	C_3v
541	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
542	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
543	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
544	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
545	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
546	N₂H₇⁺	ammonia ammonium dimer
547	LiO	lithium oxide	²Σ	C_∞v
548	LiO^-	lithium oxide anion	¹Σ	C_∞v
549	LiO^-	lithium oxide anion	³Σ	C_∞v
550	LiO⁺	lithium oxide cation	³Σ	C_∞v
551	LiO⁺	lithium oxide cation	¹Σ	C_∞v
552	LiS	Lithium monosulfide	²Π	C_∞v
553	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
554	NaO	sodium monoxide	²Σ	C_∞v
555	NaO^-	sodium oxide anion	¹Σ	C_∞v
556	NaO⁺	sodium oxide cation	³Σ	C_∞v
557	KO	Potassium monoxide	²Σ	C_∞v
558	KO⁺	Potassium monoxide cation	³Σ	C_∞v
559	NaS	Sodium sulfide	²Π	C_∞v
560	CuO	Copper Monoxide	²Π	C_∞v
561	LiSe	Lithium monoselenide
562	BeO	beryllium oxide	¹Σ	C_∞v
563	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
564	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
565	BeS	beryllium sulfide	¹Σ	C_∞v
566	MgO	magnesium oxide	¹Σ⁺	C_∞v
567	MgO^-	magnesium oxide anion	²Σ	C_∞v
568	MgO⁺	magnesium oxide cation	²Π	C_∞v
569	CaO	Calcium monoxide	¹Σ	C_∞v
570	MgS	magnesium sulfide	¹Σ	C_∞v
571	MgS^-	magnesium sulfide anion	²Σ	C_∞v
572	MgS⁺	magnesium sulfide cation	²Π	C_∞v
573	CaS	Calcium sulfide	¹Σ	C_∞v
574	ZnO	zinc monoxide	¹Σ	C_∞v
575	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
576	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
577	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
578	BO	boron monoxide	²Σ	C_∞v
579	BO^-	boron monoxide anion	¹Σ	C_∞v
580	AlO	Aluminum monoxide	²Σ	C_∞v
581	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
582	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
583	BS	boron sulfide	²Σ	C_∞v
584	BS^-	boron monosulfide anion	¹Σ	C_∞v
585	BS⁺	boron monosulfide cation	¹Σ	C_∞v
586	AlS	Aluminum sulfide	²Σ	C_∞v
587	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
588	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
589	ScO	Scandium monoxide	²Σ	C_∞v
590	GaO	Gallium monoxide	²Σ	C_∞v
591	GaS	Gallium monosulfide
592	BO⁺	boron monoxide cation	¹Σ	C_∞v
593	CO	Carbon monoxide	¹Σ	C_∞v
594	CO	Carbon monoxide	³Π	C_∞v
595	CO^-	carbon monoxide anion	²Π	C_∞v
596	CO⁺	carbon monoxide cation	²Σ	C_∞v
597	CS	carbon monosulfide	¹Σ	C_∞v
598	CS^-	carbon monosulfide anion	²Π	C_∞v
599	CS⁺	carbon monosulfide cation	²Σ	C_∞v
600	SiO	Silicon monoxide	¹Σ	C_∞v
601	SiO^-	silicon monoxide anion	²Π	C_∞v
602	SiO⁺	silicon monoxide cation	²Σ	C_∞v
603	SiS	silicon monosulfide	¹Σ	C_∞v
604	SiS^-	silicon monosulfide anion	²Π	C_∞v
605	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
606	TiO	Titanium monoxide	³Δ	C_∞v
607	CSe	Carbon monoselenide	¹Σ	C_∞v
608	CSe^-	Carbon monoselenide anion	²Π	C_∞v
609	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
610	GeO	Germanium monoxide	¹Σ	C_∞v
611	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
612	GeS	Germanium monosulfide	¹Σ	C_∞v
613	SiSe	Silicon Monoselenide
614	SiSe⁺	Silicon Monoselenide cation
615	GeSe	Germanium monoselenide
616	NO	Nitric oxide	²Π	C_∞v
617	NO^-	nitric oxide anion	³Σ	C_∞v
618	NO^-	nitric oxide anion	¹Δ	C_∞v
619	NO⁺	nitric oxide cation	¹Σ	C_∞v
620	NS	Mononitrogen monosulfide	²Π	C_∞v
621	NS^-	nitrogen sulfide anion	³Σ	C_∞v
622	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
623	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
624	PO	Phosphorus monoxide	²Π	C_∞v
625	PO^-	phosphorus monoxide anion	³Σ	C_∞v
626	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
627	PS	phosphorus sulfide	²Σ	C_∞v
628	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
629	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
630	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
631	VO	Vanadium monoxide	⁴Σ^-
632	AsO	Arsenic monoxide	²Π	C_∞v
633	NSe	Nitrogen monoselenide	²Π	C_∞v
634	AsS	Arsenic monosulfide	²Π	C_∞v
635	PSe	Phosphorus monoselenide	²Π	C_∞v
636	AsSe	Arsenic monoselenide	²Π	C_∞v
637	O₂	Oxygen diatomic	³Σ_g	D_∞h
638	O₂	Oxygen diatomic	¹Δ_g	D_∞h
639	O₂^-	oxygen diatomic anion	²Π	D_∞h
640	O₂^--	dioxygen dianion
641	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
642	SO	Sulfur monoxide	³Σ	C_∞v
643	SO	Sulfur monoxide	¹Σ	C_∞v
644	SO^-	sulfur monoxide anion	²Π	C_∞v
645	SO⁺	sulfur monoxide cation	²Π	C_∞v
646	S₂	Sulfur diatomic	³Σ_g	D_∞h
647	S₂	Sulfur diatomic	¹Σ	D_∞h
648	S₂^-	sulfur diatomic anion	²Π	D_∞h
649	S₂⁺	sulfur diatomic cation	²Π	D_∞h
650	SeO	Selenium monoxide	³Σ	C_∞v
651	SeO	Selenium monoxide	¹?	C_∞v
652	SeO^-	selenium monoxide anion	²Π	C_∞v
653	SeO⁺	selenium monoxide cation	²Π	C_∞v
654	SeS	Selenium monosulfide	³Σ	C_∞v
655	SeS^-	selenium monosulfide anion	²Π	C_∞v
656	SeS⁺	selenium monosulfide cation	²Π	C_∞v
657	TeO	Tellurium monoxide
658	Se₂	Selenium diatomic	³Σ_g	D_∞h
659	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
660	Se₂^-	selenium diatomic anion	²Π	D_∞h
661	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
662	Te₂	Tellurium diatomic
663	LiOH	lithium hydroxide	¹Σ	C_∞v
664	NaOH	sodium hydroxide	¹Σ	C_∞v
665	KOH	Potassium hydroxide	¹Σ	C_∞v
666	BeOH	beryllium monohydroxide	²A^'	C_s
667	BeOH	beryllium monohydroxide	²Σ	C_∞v
668	MgOH	magnesium hydroxide	²A^'	C_s
669	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
670	HBO	Boron hydride oxide	¹Σ	C_∞v
671	HBS	hydrogen boron sulfide	¹Σ	C_∞v
672	COH	Hydroxymethylidyne
673	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
674	HCO	Formyl radical	²A^'	C_s
675	HCO^-	formyl anion	¹A^'	C_s
676	HCO⁺	Formyl cation	¹Σ	C_∞v
677	HCS	Thioformyl radical	²A^'	C_s
678	HCS^-	Thioformyl anion	¹A^'	C_s
679	HCS⁺	Thioformyl cation	¹Σ	C_∞v
680	HNO	Nitrosyl hydride	¹A^'	C_s
681	HNO^-	Nitrosyl hydride anion	²A^"	C_s
682	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
683	NOH	Hydroxyimidogen	³A^"	C_s
684	NOH⁺	O-protonated nitric oxide	²A^'	C_s
685	HNS	Sulfur imide	¹A^'	C_s
686	HNS^-	Sulfur imide anion	²A	C_s
687	HO₂	Hydroperoxy radical	²A^"	C_s
688	HO₂^-	Hydroperoxy anion	¹A^'	C_s
689	HO₂⁺	Hydroperoxy cation	³A^"	C_s
690	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
691	HSO⁺	Sulfur Monoxide, S-protonated
692	SOH	Sulfur Hydroxide
693	SOH⁺	Sulfur Monoxide, protonated
694	HS₂	Thiosulfeno radical	²A^"	C_s
695	H₂CO	Formaldehyde	¹A₁	C_2v
696	H₂CO^-	formaldehyde anion	²A^'	C_s
697	H₂CO^-	formaldehyde anion
698	H₂CO⁺	formaldehyde cation	²B₂	C_2v
699	HOCH	hydroxycarbene	¹A^'	CS trans
700	HOCH	hydroxycarbene	¹A^'	CS cis
701	H₂CS	Thioformaldehyde	¹A₁	C_2v
702	H₂CS^-	thioformaldehyde anion
703	H₂CS^-	thioformaldehyde anion
704	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
705	H₂CSe	Selenoformaldehyde
706	H₂NO	nitroxide	²B₁	C_2v
707	H₂NO	nitroxide	²A^'	C_s
708	H₂O₂	Hydrogen peroxide	¹A	C₂
709	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
710	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
711	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
712	H₂OO	water oxide
713	HOSH	hydrogen thioperoxide
714	H₂S₂	Disulfane	¹A	C₂
715	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
716	H₂Se₂	hydrogen diselenide
717	CH₂OH	Hydroxymethyl radical	²A	C₁
718	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
719	CH₃O	Methoxy radical	²A^'	C₁
720	CH₃O^-	methoxy anion	¹A₁	C_3v
721	CH₃O⁺	Methoxy cation	³A₁	C_3v
722	CH₃S	thiomethoxy	²A^'	C_3v
723	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
724	NH₂OH	hydroxylamine	¹A^'	C_s
725	NH₂OH⁺	Hydroxylamine cation
726	NH₃O	Ammonia Oxide	¹A₁	C_3v
727	H₂POH	Phosphinous acid	¹A₁^'	CS trans
728	H₂POH	Phosphinous acid	¹A₁^'	CS cis
729	H₃PO	Phosphine oxide	¹A₁	C_3v
730	NH₂SH	Thiohydroxylamine
731	NH₂SH	Thiohydroxylamine
732	NH₃S	sulfidoazane
733	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
734	CH₃OH	Methyl alcohol	¹A^'	C_s
735	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
736	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
737	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
738	CH₃OH⁺	Methyl alcohol cation	²A	C₁
739	CH₃SH	Methanethiol	¹A^'	C_s
740	CH₃SH⁺	Methanethiol cation	²A^"	C_s
741	SiH₃OH	silanol
742	CH₃SeH	Methane selenol	¹A^'	C_s
743	NH₂OH₂⁺	protonated hydroxylamine
744	NH₃OH⁺	N-protonated hydroxylamine
745	H₂OH₂O	water dimer	¹A^'	C_s
746	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
747	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
748	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
749	LiF	lithium fluoride	¹Σ	C_∞v
750	LiCl	lithium chloride	¹Σ	C_∞v
751	LiCl^-	lithium chloride anion	²Σ	C_∞v
752	LiCl⁺	lithium chloride cation	²Π	C_∞v
753	NaF	sodium fluoride	¹Σ	C_∞v
754	NaF^-	sodium fluoride anion	²Σ	C_∞v
755	NaF⁺	sodium fluoride cation	²Σ	C_∞v
756	KF	Potassium Fluoride	¹Σ	C_∞v
757	NaCl	Sodium Chloride	¹Σ	C_∞v
758	NaCl^-	sodium chloride anion	²Σ	C_∞v
759	NaCl⁺	sodium chloride cation	²Π	C_∞v
760	KCl	Potassium Chloride	¹Σ	C_∞v
761	CuF	Copper monofluoride	¹Σ	C_∞v
762	LiBr	Lithium Bromide	¹Σ	C_∞v
763	LiBr^-	lithium bromide anion	²Σ	C_∞v
764	LiBr⁺	lithium bromide cation	²Π	C_∞v
765	CuCl	Copper monochloride	¹Σ	C_∞v
766	NaBr	Sodium Bromide	¹Σ	C_∞v
767	NaBr^-	sodium bromide anion	²Σ	C_∞v
768	NaBr⁺	sodium bromide cation	²Π	C_∞v
769	KBr	Potassium Bromide	¹Σ	C_∞v
770	LiI	Lithium Iodide
771	NaI	Sodium Iodide
772	LiF^-	lithium fluoride anion	²Σ	C_∞v
773	LiF⁺	lithium fluoride cation	²Π	C_∞v
774	BeF	Beryllium monofluoride	²Σ	C_∞v
775	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
776	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
777	BeCl	beryllium monochloride	²Σ	C_∞v
778	MgF	Magnesium monofluoride	²Σ	C_∞v
779	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
780	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
781	CaF	Calcium monofluoride	²Σ	C_∞v
782	MgCl	magnesium monochloride	²Σ	C_∞v
783	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
784	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
785	CaCl	calcium monochloride	²Σ	C_∞v
786	TiCl	Titanium Monochloride	⁴Σ	C_∞v
787	ZnF	Zinc monofluoride	²Σ	C_∞v
788	ZnCl	Zinc monochloride	²Σ	C_∞v
789	CaBr	Calcium monobromide
790	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
791	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
792	BF	Boron monofluoride	¹Σ	C_∞v
793	BF^-	Boron monofluoride anion	²Π	C_∞v
794	BF⁺	Boron monofluoride cation	²Σ	C_∞v
795	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
796	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
797	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
798	BCl	boron monochloride	¹Σ	C_∞v
799	BCl^-	boron monochloride anion	²Π	C_∞v
800	BCl⁺	boron monochloride cation	²Σ	C_∞v
801	AlCl	Aluminum monochloride	¹Σ	C_∞v
802	AlCl^-	aluminum monochloride anion	²Π	C_∞v
803	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
804	ScF	Scandium monofluoride	¹Σ	C_∞v
805	BBr	Boron monobromide	¹Σ	C_∞v
806	GaF	Gallium monofluoride	¹Σ	C_∞v
807	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
808	AlBr	Aluminum monobromide
809	GaCl	Gallium monochloride	¹Σ_G	C_∞v
810	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
811	AlI	Aluminum monoiodide
812	GaBr	Gallium monobromide
813	CF	Fluoromethylidyne	²Π	C_∞v
814	CF^-	carbon monofluoride anion	³Σ	C_∞v
815	CF^-	carbon monofluoride anion	¹Σ	C_∞v
816	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
817	CCl	carbon monochloride	²Π	C_∞v
818	CCl^-	carbon monochloride anion	³Σ	C_∞v
819	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
820	SiF	silicon monofluoride	²Π	C_∞v
821	SiF^-	silicon monofluoride anion	³Σ	C_∞v
822	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
823	SiCl	Clorosilylidyne	²Π	C_∞v
824	SiCl^-	silicon monochloride anion	³Σ	C_∞v
825	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
826	CBr	Carbon monobromide	²Π	C_∞v
827	GeF	Germanium monofluoride	²Π	C_∞v
828	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
829	GeCl	Germanium monochloride	²Π	C_∞v
830	GeCl⁺	Germanium monochloride cation
831	SiBr	Silicon monobromide	²Π	C_∞v
832	SiBr⁺	Silicon monobromide cation
833	NF	nitrogen fluoride	³Σ	C_∞v
834	NF	nitrogen fluoride	¹Σ	C_∞v
835	NF^-	nitrogen monofluorine anion	²Π	C_∞v
836	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
837	NCl	nitrogen monochloride	³Σ	C_∞v
838	NCl	nitrogen monochloride	¹Σ	C_∞v
839	NCl^-	nitrogen monochloride anion	²Π	C_∞v
840	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
841	PF	phosphorus monofluoride	³Σ	C_∞v
842	PF	phosphorus monofluoride	¹Δ	C_∞v
843	PF^-	phosphorus monofluoride anion	²Π	C_∞v
844	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
845	PCl	phosphorus chloride	³Σ	C_∞v
846	PCl	phosphorus chloride	¹Σ	C_∞v
847	PCl^-	phosphorus monochloride anion	²Π	C_∞v
848	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
849	AsF	Arsenic monofluoride	³Σ	C_∞v
850	AsF	Arsenic monofluoride	¹Δ	C_∞v
851	NBr	nitrogen monobromide	³Σ^-	C_∞v
852	AsCl	Arsenic monochloride	³Σ	C_∞v
853	PBr	Phosphorus monobromide
854	FO	Oxygen monofluoride	²Π	C_∞v
855	FO^-	flourine oxide anion	¹Σ	C_∞v
856	FO⁺	fluorine monoxide cation	³Σ	C_∞v
857	ClO	Monochlorine monoxide	²Π	C_∞v
858	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
859	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
860	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
861	SF	Monosulfur monofluoride	²Π	C_∞v
862	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
863	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
864	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
865	SCl	sulfur monochloride	²Π	C_∞v
866	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
867	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
868	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
869	BrO	Bromine monoxide	²Π	C_∞v
870	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
871	BrO⁺	Bromine monoxide cation
872	SeF	Selenium monofluoride	²Π	C_∞v
873	SBr	Sulfur monobromide radical
874	SBr⁺	Sulfur monobromide cation
875	SeCl	Selenium monochloride	²Π	C_∞v
876	SeBr	Selenium monobromide
877	BrCl	Bromine monochloride	¹Σ	C_∞v
878	F₂	Fluorine diatomic	¹Σ_g	D_∞h
879	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
880	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
881	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
882	ClF^-	clorine monofluoride anion	²Σ	C_∞v
883	ClF⁺	clorine monofluoride cation	²Π	C_∞v
884	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
885	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
886	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
887	BrF	Bromine monofluoride	¹Σ	C_∞v
888	BrF^-	bromine fluoride anion	²Σ	C_∞v
889	BrF⁺	bromine fluoride cation	²Π	C_∞v
890	BrCl^-	bromine chloride anion	²Σ	C_∞v
891	BrCl⁺	bromine chloride cation	²Π	C_∞v
892	IF	Iodine monofluoride	¹Σ	C_∞v
893	Br₂	Bromine diatomic	¹Σ_g	D_∞h
894	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
895	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
896	ICl	Iodine monochloride	¹Σ	C_∞v
897	IBr	Iodine monobromide	¹Σ	C_∞v
898	I₂	Iodine diatomic	¹Σ_g	D_∞h
899	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
900	HCF	Fluoromethylene	¹A^'	C_s
901	HCF	Fluoromethylene	³A^"	C_s
902	HCCl	Chloromethylene	¹A^'	C_s
903	HCCl	Chloromethylene	³A^"	C_s
904	HSiF	fluorosilylene
905	HSiCl	Chlorosilylene
906	HSiBr	monobromosilylene
907	CHBr	bromomethylene	¹A^'	C_s
908	CHBr	bromomethylene	³A^"	C_s
909	HOF	Hypofluorous acid	¹A^'	C_s
910	DOCl	Hypochlorous acid-d	¹A^'	C_s
911	HOCl	hypochlorous acid	¹A^'	C_s
912	HOCl⁺	hypochlorous acid cation
913	HOBr	Hypobromous acid	¹A^'	C_s
914	HOBr⁺	Hypobromous acid cation	²A^"	C_s
915	HOI	Hypoiodous acid
916	F₂H⁺	Fluorine, protonated	¹A^'	C_s
917	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
918	ClFH⁺	Chlorine fluoride, F-protonated
919	FClH⁺	Chlorine fluoride, Cl-protonated
920	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
921	CH₂Br	bromomethyl radical	²A^'	C_s
922	CH₂Br	bromomethyl radical
923	CH₂F	fluoromethyl radical	²A	C_s
924	CH₂F⁺	fluoromethyl cation
925	CH₂Cl⁺	chloromethyl cation
926	CH₂Cl	chloromethyl radical	²A^'	C_s
927	CH₂Cl	chloromethyl radical	²B₁	C_2v
928	NH₂F	monofluoroamine	¹A^'	C_s
929	NH₂Cl	chloramine	¹A^'	C_s
930	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
931	CH₃F⁺	methyl fluoride cation
932	CD₃F	methylfluoride-d3	¹A₁	C_3v
933	CH₃F	Methyl fluoride	¹A₁	C_3v
934	CD₃Cl	methyl chloride d3	¹A₁	C_3v
935	CH₃Cl	Methyl chloride	¹A₁	C_3v
936	CH₃Cl⁺	Methyl chloride cation
937	SiH₃F	monofluorosilane	¹A₁	C_3v
938	SiH₃Cl	chlorosilane	¹A₁	C₁
939	CH₃Br	methyl bromide	¹A₁	C_3v
940	GeH₃F	monofluorogermane
941	GeH₃Cl	monochlorogermane
942	SiH₃Br	bromosilane	¹A₁	C_3v
943	CH₃I	methyl iodide	¹A₁	C_3v
944	SiH₃I	Silyl Iodide
945	NH₃Cl⁺	protonated monochloroammonia
946	CH₃ClH⁺	methyl chloride, protonated
947	NH₄Cl	Ammonium chloride
948	LiNe⁺	Lithium Neon cation
949	Ne₂	Neon diatomic	¹Σ_g	D_∞h
950	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
951	Ar₂	Argon diatomic	¹S_g	D_∞h
952	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
953	Li₃	Lithium trimer	²B₂	C_2v
954	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
955	C₃	carbon trimer	¹Σ_g	D_∞h
956	C₃	carbon trimer	¹A₁	C_2v
957	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
958	SiC₂	Silicon dicarbide
959	C₃H₃	cyclopropenyl radical	²A^'	C_s
960	C₃H₃	Propargyl radical	²B₁	C_s
961	C₃H₃^-	Propargyl anion	¹A^'	C_s
962	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
963	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
964	C₃H₄	cyclopropene	¹A₁	C_2v
965	CH₂CCH₂	allene	¹A₁	D_2d
966	CH₃CCH	propyne	¹A^'	C_3v
967	C₃H₅	Allyl radical	²A₂	C_2v
968	C₃H₅⁺	Allyl cation	¹A₁	C_2v
969	CH₃CHCH	1-propenyl radical	²A^'	C_s
970	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
971	C₃H₆	Cyclopropane	¹A₁^'	D_3h
972	CH₂CHCH₃	Propene	¹A^'	C_s
973	C₃H₇	n-Propyl radical	²A^"	C₁
974	C₃H₇⁺	cyclopropane, protonated
975	CH₃CHCH₃	Isopropyl radical	²A	C₂
976	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
977	C₃H₈	Propane	¹A₁	C_2v
978	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
979	Si₃H₈	trisilane
980	LiCN	lithium cyanide	¹Σ	C*V LiCN
981	LiCN	lithium cyanide	¹A^'	C_s
982	LiCN	lithium cyanide	¹Σ	C*V LiNC
983	NaCN	Sodium Cyanide	¹Σ	C_∞v
984	NaCN	Sodium Cyanide	¹A	C_s
985	NaCN	Sodium Cyanide	¹Σ	C_∞v
986	KCN	Potassium cyanide	¹Σ	C_∞v
987	KCN	Potassium cyanide	¹Σ	C_∞v
988	KCN	Potassium cyanide	¹A^'	C_s
989	ZnCN	Zinc monocyanide	²Σ	C_∞v
990	ZnNC	Zinc isocyanide	²Σ	C_∞v
991	AlCN	Aluminum monocyanide
992	AlNC	Aluminum isocyanide
993	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
994	CNN	Diazocarbene
995	NCN	Cyanoimidogen	³Σ_g	D_∞h
996	NCN	Cyanoimidogen	¹Σ_g	D_∞h
997	N₃	azide radical	²Π_g	D_∞h
998	N₃^-	azide anion	¹Σ_G	D_∞h
999	N₃⁺	azide cation	³Σ_g	D_∞h
1000	N₃⁺	azide cation	³Σ	C_∞v
1001	HCCN	cyanomethylene	³A^"	C_s
1002	HCCN	cyanomethylene	³Σ	C_∞v
1003	HCCN	cyanomethylene
1004	HN₃	hydrogen azide	¹A^'	C_s
1005	HN₃⁺	Hydrazoic acid cation
1006	HNCNH	diiminomethane	¹A	C₂
1007	CH₂N₂	diazirine	¹A₁	C_2v
1008	CH₂NN	diazomethane	¹A₁	C_2v
1009	NH₂CN	cyanamide	¹A₁	C_2v
1010	HNNNH⁺	1,2-Triazadienium
1011	NH₂NN⁺	hydrazoic acid, protonated
1012	CH₃CN	Acetonitrile	¹A₁	C_3v
1013	CH₃CN^-	acetonitrile anion	²E	C_3v
1014	CH₃CN^-	acetonitrile anion	²A^'	C_s
1015	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1016	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1017	CH₃NC	methyl isocyanide	¹A₁	C_3v
1018	CHNCH₂	2H-Azirine
1019	CHNHCH	1H-Azirine
1020	H₂CCNH	Ethenimine
1021	H₂CNCH	methyleneaminomethylene
1022	HCCNH₂	Ethynamine
1023	HCNCH₂⁺	2H-Azirine cation
1024	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1025	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1026	NH₂CNH⁺	cyanamide, cn protonated
1027	NH₃CN⁺	cyanamide, amine protonated
1028	CH₂CHNH	vinylazine	²A^"	CS cis
1029	CH₂CHNH	vinylazine	²A^"	CS trans
1030	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1031	NHCHNH₂	aminomethanimine	¹A	C₁
1032	C₂H₅N	Aziridine	¹A^'	C₁
1033	CH₂CHNH₂	aminoethene	¹A	C₁
1034	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1035	CH₃CHNH	ethanimine	¹A^'	CS NH up
1036	CH₃CHNH	ethanimine	¹A^'	CS NH down
1037	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1038	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1039	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1040	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1041	CH₃CH₂NH₂	Ethylamine
1042	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1043	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1044	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1045	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1046	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1047	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1048	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1049	Li₂S	dilithium sulfide	¹A₁	C_2v
1050	Na₂O	disodium monoxide	¹Σ_g	Linear
1051	Na₂O	disodium monoxide	¹A₁	C_2v
1052	Na₂S	Sodium sulfide
1053	Na₂S	Sodium sulfide
1054	LiO₂	Lithium dioxide
1055	NaO₂	Sodium superoxide
1056	CCO	Dicarbon monoxide	³Σ	C_∞v
1057	CCO	Dicarbon monoxide	¹Π	C_∞v
1058	CNO^-	fulminate	¹Σ	C_∞v
1059	NCO	isocyanato radical	²Π	C_∞v
1060	NCO^-	cyanate	¹Σ	C_∞v
1061	SCN	thiocyanato radical	²Π	C_∞v
1062	SCN^-	thiocyanide anion	¹Σ	C_∞v
1063	BO₂	Boron dioxide	²A^'	D_∞h
1064	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1065	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1066	N₂O	Nitrous oxide	¹Σ	C_∞v
1067	N₂O^-	Nitrous oxide anion	²A^'	C_s
1068	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1069	NNS	Nitrogen sulfide	¹Σ	C_∞v
1070	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1071	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1072	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1073	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1074	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1075	OCS	Carbonyl sulfide	¹Σ	C_∞v
1076	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1077	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1078	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1079	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1080	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1081	TiO₂	Titanium dioxide	¹A₁	C_2v
1082	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1083	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1084	OCSe	Carbonyl selenide	¹Σ	C_∞v
1085	SCSe	Carbon sulfide selenide
1086	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1087	CSe₂	Carbon diselenide	¹A₁	D_∞h
1088	SCTe	Carbon sulfide Telluride
1089	NO₂	Nitrogen dioxide	²A₁	C_2v
1090	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1091	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1092	NSO	sulfinyl amidogen
1093	PO₂	Phosphorus dioxide	²A₁	C_2v
1094	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1095	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1096	SNO	Nitrogen oxide sulfide
1097	AsO₂	Aresenic dioxide	²A₁	C_2v
1098	O₃	Ozone	¹A₁	C_s
1099	O₃^-	Ozone anion	²B₁	C_2v
1100	O₃⁺	Ozone cation	²A₁	C_2v
1101	SO₂	Sulfur dioxide	¹A₁	C_2v
1102	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1103	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1104	SSO	Disulfur monoxide	¹A^'	C_s
1105	S₃	Sulfur trimer	¹A₁	C_2v
1106	S₃	Sulfur trimer
1107	S₃^-	Sulfur trimer anion	²B₁	C_2v
1108	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1109	SeO₂	Selenium dioxide	¹A₁	C_2v
1110	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1111	TeO₂	Tellurium Dioxide
1112	HCCO	ketenyl radical	²Π	C_∞v
1113	HCCO	ketenyl radical	²A^"	C_s
1114	HCNO	fulminic acid	¹Σ	C_∞v
1115	HCNO	fulminic acid	¹A^'	C_s
1116	HNCO	Isocyanic acid	¹A^'	C_s
1117	HOCN	cyanic acid	¹A^'	C_s
1118	HNCS	Isothiocyanic acid
1119	HNCS	Isothiocyanic acid
1120	HSCN	thiocyanic acid	¹A^'	C_s
1121	HCO₂^-	formate anion	¹A₁	C_2v
1122	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1123	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1124	HCOO	formate neutral radical	²A^'	C_s
1125	HOCO	Hydrocarboxyl radical	¹A^'	cis
1126	HOCO	Hydrocarboxyl radical	¹A^'	trans
1127	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1128	HNO₂	Nitrous acid	¹A^'	C_s
1129	HNO₂⁺	nitrous acid cation	²A^'	C_s
1130	O₃H⁺	protonated ozone	¹A^'	C_s
1131	O₃H⁺	protonated ozone
1132	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1133	C₂H₂O	Oxirene	¹A₁	C_2v
1134	CH₂CO	Ketene	¹A₁	C_2v
1135	CH₂CO⁺	Ketene cation	²B₁	C_2v
1136	HCCOH	ethynol	¹A^'	C_s
1137	CH₂CS	Thioketene
1138	Be(OH)₂	Beryllium hydroxide
1139	Be(OH)₂	Beryllium hydroxide
1140	Be(OH)₂	Beryllium hydroxide
1141	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1142	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1143	NH₂NO	Nitrosamide	¹A	C₁
1144	CH₂O₂	Dioxirane	¹A₁	C_2v
1145	H₂COO	Dioxymethyl radical	²A^'	C_s
1146	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1147	HCOOH	Formic acid	¹A^'	C_s
1148	HCOOH	Formic acid
1149	H₂O₃	Hydrogen trioxide	¹A	C₂
1150	HSSSH	trisulfane	¹A	C₂
1151	HSSSH	trisulfane	¹A^'	C_s
1152	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1153	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1154	BH₃CO	Borane carbonyl	¹A₁	C_3v
1155	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1156	CH₂CHO	Vinyloxy radical	²A^"	C_s
1157	CH₂COH⁺	ketene, protonated
1158	CH₃CO	Acetyl radical	²A^'	C_s
1159	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1160	CH₂NOH	formaldoxime	¹A^'	C_s
1161	CH₃NO	nitrosomethane	¹A^'	C_s
1162	CHONH₂	formamide	¹A^'	Planar
1163	CHONH₂	formamide	¹A	Non-Planar
1164	CNOH₃	1,2-oxaziridine	¹A	C₁
1165	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1166	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1167	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1168	CHSNH₂	thioformamide
1169	NHCHSH	Methanimidothioic acid
1170	CH₂OOH	CH2OOH radical	²A	C₁
1171	CH₃OO	methylperoxy radical	²A^"	C_s
1172	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1173	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1174	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1175	C₂H₄O⁺	ethylene oxide cation
1176	CH₂CHOH	ethenol	¹A^'	C_s
1177	CH₃CHO	Acetaldehyde	¹A^'	C_s
1178	CH₃CHO⁺	acetaldehyde cation
1179	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1180	C₂H₄S	Thiirane	¹A₁	C_2v
1181	CH₂CHSH	Ethenethiol
1182	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1183	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1184	NH₂CHOH⁺	Formamide, O-protonated
1185	CH₂(OH)₂	methanediol	¹A	C₂
1186	CH₃OOH	Methyl peroxide	¹A	C₁
1187	CH₃SSH	Hydrogen methyl disulfide
1188	HSCH₂SH	Methanedithiol
1189	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1190	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1191	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1192	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1193	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1194	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1195	CH₃OCH₂	methoxymethyl radical	²A	C₁
1196	NH₂CH₂OH	aminomethanol
1197	CH₃CH₂OH	Ethanol	¹A^'	C_s
1198	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1199	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1200	CH₃CH₂SH	ethanethiol	¹A	C₁
1201	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1202	CH₃SCH₃⁺	dimethyl sulfide cation
1203	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1204	CuF₂	Copper difluoride	²Π_g	D_∞h
1205	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1206	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1207	FCN	Cyanogen fluoride	¹Σ	C_∞v
1208	ClCN	chlorocyanogen	¹Σ	C_∞v
1209	BrCN	Cyanogen bromide	¹Σ	C_∞v
1210	ICN	Cyanogen iodide	¹Σ	C_∞v
1211	FBO	Boron monofluoride monoxide
1212	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1213	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1214	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1215	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1216	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1217	BeBr₂	Beryllium bromide
1218	CaBr₂	Calcium dibromide
1219	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1220	FCO	Carbonyl fluoride	²A^'	C_s
1221	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1222	ClCO	carbonyl monochloride	²A^'	C_s
1223	BF₂	Boron difluoride radical	²A₁	C_2v
1224	FNO	Nitrosyl fluoride	¹A^'	C_s
1225	ClNO	Nitrosyl chloride	¹A^'	C_s
1226	FNS	Thionitrosyl fluoride	¹A^'	C_s
1227	FSN	Thiazyl fluoride	¹A^'	C_s
1228	OPCl	Phosphorus oxychloride
1229	BrNO	Nitrosyl bromide	¹A^'	C_s
1230	INO	Nitrosyl iodide	¹A^'	C_s
1231	CF₂	Difluoromethylene	¹A₁	D_∞h
1232	CF₂	Difluoromethylene	³B₁	C_2v
1233	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1234	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1235	CFCl	chlorofluoromethylene	¹A^'	C_s
1236	SiF₂	Silicon difluoride	¹A₁	C_2v
1237	SiF₂	Silicon difluoride	³B₁	C_2v
1238	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1239	CCl₂	dichloromethylene	¹A₁	C_2v
1240	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1241	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1242	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1243	GeF₂	Germanium difluoride	¹A₁	C_2v
1244	GeCl₂	Germanium dichloride	¹A₁	C_2v
1245	CBr₂	dibromomethylene	¹A₁	C_2v
1246	CBr₂	dibromomethylene	³B₁	C_2v
1247	FOO	Dioxygen monofluoride radical	²A^"	C_s
1248	FOO⁺	Fluorine dioxide cation
1249	ClOO	chloroperoxy radical	²A^"	C_s
1250	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1251	OClO	Chlorine dioxide	²B₁	D_∞h
1252	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1253	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1254	ClSO	Sulfur chloride oxide	²A^"	C_s
1255	ClS₂	Sulfur chloride	²A^"	C_s
1256	BrOO	Bromine dioxide
1257	OBrO	Bromine dioxide radical	²B₁	C_2v
1258	NF₂	Difluoroamino radical	²B₁	C_2v
1259	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1260	PF₂	Phosphorus difluoride
1261	PF₂⁺	Phosphorus difluoride cation
1262	FClO	chlorosyl fluoride	¹A^'	C_s
1263	F₂O	Difluorine monoxide	¹A₁	C_2v
1264	ClOF	Chlorine hypofluorite	¹A^'	C_s
1265	SF₂	sulfur difluoride	¹A₁	C_2v
1266	SF₂^-	sulfur difluoride anion	²A^'	C_s
1267	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1268	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1269	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1270	SCl₂	Sulfur dichloride	¹A₁	C_2v
1271	SeF₂	Selenium difluoride
1272	BrOCl	Bromine hypochlorite	¹A^'	C_s
1273	SeCl₂	Selenium Dichloride
1274	SBr₂	Sulfur dibromide
1275	SeBr₂	Selenium dibromide
1276	BrOBr	Bromine oxide	¹A₁	C_2v
1277	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1278	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1279	Br₃^-	tribromide anion
1280	I₃^-	triiodide
1281	SFCl	Sulfur chloride fluoride
1282	HCCF	Fluoroacetylene	¹Σ	C_∞v
1283	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1284	HCCCl	Chloroacetylene	¹Σ	C_∞v
1285	HCCBr	bromoacetylene	¹Σ	C_∞v
1286	HFCO	formyl fluoride	¹A^'	C_s
1287	HFCO⁺	formyl fluoride cation	²A^'	C_s
1288	COHCl	Formyl chloride	¹A^'	C_s
1289	COHBr	Formyl bromide	¹A^'	C_s
1290	BHF₂	Difluoroborane	¹A₁	C_2v
1291	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1292	CHCl₂	dichloromethyl radical	²B₁	C_2v
1293	CHCl₂	dichloromethyl radical	²A^'	C_s
1294	CHF₂	difluoromethyl radical	²A	C_s
1295	CHF₂⁺	difluoromethyl cation
1296	CHFCl	Chlorofluoromethyl radical
1297	CHFCl⁺	Chlorofluoromethyl cation
1298	CHCl₂⁺	dichloromethyl cation
1299	CHBr₂	dibromomethyl radical
1300	HOClO	Chlorous acid	¹A	C₁
1301	NHF₂	difluoramine
1302	NHCl₂	dichloroamine
1303	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1304	CH₂FCl	fluorochloromethane	¹A^'	C_s
1305	SiH₂F₂	difluorosilane
1306	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1307	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1308	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1309	CH₂FI	fluoroiodomethane
1310	CH₂Br₂	dibromomethane	¹A₁	C_2v
1311	CH₂ClI	chloroiodomethane
1312	CH₂BrI	bromoiodomethane
1313	CH₂I₂	Diiodomethane
1314	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1315	CH₃MgBr	Methyl Magnesium Bromide
1316	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1317	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1318	C₂H₃Br	vinyl bromide	¹A^'	C_s
1319	C₂H₃I	Vinyl iodide
1320	CH₂FOH	fluoromethanol
1321	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1322	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1323	CHClCH₃	1-chloroethyl radical	²A	C₁
1324	C₂H₅F	fluoroethane	¹A^'	C_s
1325	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1326	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1327	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1328	XeF₂	Xenon difluoride
1329	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1330	C₄	Carbon tetramer	³Σ_g	D_∞h
1331	C₄	Carbon tetramer
1332	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1333	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1334	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1335	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1336	C₄H₄	Tetrahedrane
1337	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1338	C₄H₆	1-Methylcyclopropene	¹A	C₁
1339	C₄H₆	Cyclobutene	¹A₁	C_2v
1340	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1341	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1342	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1343	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1344	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1345	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1346	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1347	C₄H₈	methylcyclopropane	¹A^'	C_s
1348	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1349	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1350	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1351	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1352	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1353	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1354	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1355	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1356	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1357	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1358	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1359	Li₃N	trilithium nitride	¹A^'	D_3h
1360	Li₃N	trilithium nitride	¹A₁	C_3v
1361	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1362	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1363	P₄	Phosphorus tetramer	¹A₁	T_d
1364	As₄	Arsenic tetramer	¹A₁	T_d
1365	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1366	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1367	H₂CNCN	cyanamide, methylene
1368	HNCCNH	Ethenediimine
1369	C₃H₃N	acrylonitrile	¹A^'	C_s
1370	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1371	CH₃N₃	methyl azide	¹A^'	C_s
1372	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1373	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1374	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1375	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1376	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1377	CH₅N₃	Guanidine	¹A	C₁
1378	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1379	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1380	H₂NCHCHNH₂	diaminoethylene
1381	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1382	CH₆N₃⁺	guanidinium	¹A₁	D₃
1383	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1384	CH₇N₃	triaminomethane
1385	C₄H₈	cyclobutane	¹A₁	D_2d
1386	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1387	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1388	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1389	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1390	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1391	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1392	N(SiH₃)₃	trisilylamine
1393	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1394	(CH₃)₃NH⁺	protonated trimethyl amine
1395	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1396	Na₂O₂	disodium dioxide
1397	K₂O₂	dipotassium dioxide
1398	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1399	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1400	ONNO	NO dimer	¹A_g	trans C2H
1401	ONNO	NO dimer	¹A₁	cis C2V
1402	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1403	CO₃^--	carbonate	¹A₁^'	D_3h
1404	CS₃^--	Carbonotrithioate
1405	NO₃	Nitrogen trioxide	²B₂	one long, two short
1406	NO₃^-	nitrate anion	¹A₁^'	D_3h
1407	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1408	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1409	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1410	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1411	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1412	SO₃^--	Sulfate dianion
1413	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1414	SeO₃	selenium trioxide	¹A₁^'	D_3h
1415	S₄	Sulfur tetramer
1416	S₄	Sulfur tetramer
1417	S₄	Sulfur tetramer
1418	TeO₃	Tellurium trioxide
1419	HCO₃^-	bicarbonate anion
1420	HNO₃	Nitric acid	¹A^'	C_s
1421	HSO₃	Hydroxysulfonyl radical	²A	C₁
1422	NH₂NO₂	nitramide	¹A^'	C_s
1423	C₃H₂O	Propadienal
1424	C₃H₂O	Propadienal
1425	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1426	H₂CO₃	Carbonic acid	¹A₁	C_2v
1427	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1428	H₂SO₃	Sulfurous acid	¹A^'	C_s
1429	C₂H₃NO	Nitrosoethylene
1430	CH₃NCO	methylisocyante
1431	HOCH₂CN	cyanomethanol
1432	CH₃COO^-	acetate anion	¹A^'	eclipsed
1433	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1434	CH₃ONO	Methyl nitrite	¹A^'	C₁
1435	NH₂COOH	Carbamic acid	¹A^'	C_s
1436	NH₂COOH	Carbamic acid	¹A	C₁
1437	H₃BO₃	Boric acid	¹A^'	C_3h
1438	H₃AlO₃	Aluminum hydroxide
1439	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1440	C₃H₄O	allenol	¹A^'	C_s
1441	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1442	CH₂CHCHO	Acrolein	¹A^'	C_s
1443	CH₂CHCHO	Acrolein
1444	NH₂CONH₂	Urea	¹A	C₂
1445	NH₂CONH₂	Urea	¹A^'	C_s
1446	NH₂CONH₂	Urea	¹A₁	C_2v
1447	NH₂CSNH₂	Thiourea	¹A	C₂
1448	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1449	CH₃COOH	Acetic acid	¹A^'	C_s
1450	CH₃OCHO	methyl formate	¹A^'	C_s
1451	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1452	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1453	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1454	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1455	CH₂C(OH)NH₂	1-amino vinyl alchohol
1456	CH₃C(OH)=NH	Ethaninidic acid
1457	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1458	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1459	CH₃CONH₂	Acetamide	¹A^'	C₁
1460	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1461	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1462	CH₃CSNH₂	Ethanethioamide
1463	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1464	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1465	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1466	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1467	C₃H₅OH	Cyclopropanol	¹A	C₁
1468	C₃H₆O	2-Propen-1-ol	¹A	C₁
1469	C₃H₆O	Acetone enol	¹A^'	C_s
1470	C₃H₆O	Oxetane	¹A₁	C_2v
1471	C₃H₆O	Oxetane	¹A^'	C_s
1472	C₃H₆O	Propylene oxide	¹A	C₁
1473	CH₃CH₂CHO	Propanal	¹A^'	C_s
1474	CH₃COCH₃	Acetone	¹A₁	C_2v
1475	CH₃COCH₃^-	acetone anion	²A^'	C_s
1476	C₃H₆S	Thietane	¹A^'	C_s
1477	C₃H₆S	Thiirane, methyl-	¹A	C₁
1478	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1479	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1480	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1481	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1482	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1483	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1484	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1485	C₃H₇OH	1-Propanol	¹A^'	C_s
1486	C₃H₇OH	1-Propanol
1487	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1488	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1489	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1490	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1491	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1492	Li₂F₂	Lithium fluoride dimer
1493	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1494	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1495	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1496	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1497	FNO₂	Nitryl fluoride	¹A₁	C_2v
1498	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1499	ClNO₂	Nitryl chloride	¹A₁	C_2v
1500	ClONO	chlorine nitrite	¹A^'	CS cis
1501	BrONO	Bromine nitrite	¹A^'	CS trans
1502	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1503	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1504	CF₂O	Carbonic difluoride	¹A₁	C_2v
1505	CF₂O⁺	Carbonic difluoride cation
1506	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1507	CCl₂O	Phosgene	¹A₁	C_2v
1508	Cl₂CS	Thiophosgene	¹A₁	C_2v
1509	COBr₂	Carbonic dibromide	¹A₁	C_2v
1510	BF₃	Borane, trifluoro-	¹A^'	D_3h
1511	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1512	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1513	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1514	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1515	BF₃⁺	boron trifluoride cation
1516	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1517	BClF₂	Chlorodifluoroborane
1518	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1519	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1520	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1521	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1522	BCl₃⁺	Boron Trichloride cation
1523	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1524	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1525	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1526	BBr₃	Boron tribromide	¹A₁^'	D_3h
1527	ClO₃^-	chlorate anion	¹A₁	C_3v
1528	CF₃	Trifluoromethyl radical	²A₁	C_3v
1529	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1530	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1531	CF₂Cl	difluorochloromethyl radical
1532	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1533	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1534	CFCl₂	dichlorofluoromethyl radical
1535	CCl₃	Trichloromethyl radical	²A₁	C₃
1536	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1537	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1538	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1539	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1540	CBr₃	tribromomethyl radical
1541	FOOF	Perfluoroperoxide	¹A	C₂
1542	ClO₂F	Chloryl fluoride	¹A^'	C_s
1543	F₂SO	Thionyl Fluoride	¹A^'	C_s
1544	ClOOCl	Dichlorine dioxide	¹A	C₂
1545	FSSF	Difluorodisulfane	¹A	C₂
1546	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1547	SOCl₂	thionyl chloride	¹A^'	C_s
1548	SSCl₂	Thiothionyl chloride
1549	SeOCl₂	selenium oxychloride	¹A^'	C_s
1550	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1551	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1552	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1553	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1554	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1555	NCl₃	nitrogen trichloride	¹A₁	C_3v
1556	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1557	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1558	SbF₃	Antimony Trifluoride
1559	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1560	SbCl₃	Antimony Trichloride
1561	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1562	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1563	NI₃	Nitrogen triiodide
1564	PI₃	Phosphorus triiodide
1565	ClSSCl	Disulfur dichloride	¹A	C₂
1566	SF₃	Sulfur trifluoride	²A^'	C_s
1567	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1568	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1569	BrF₃	Bromine trifluoride	¹A₁	C_2v
1570	IF₃	iodone trifluoride
1571	HClO₃	Chloric Acid	¹A^'	C_s
1572	HClO₃	Chloric Acid	¹A	C₁
1573	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1574	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1575	SiHF₃	trifluorosilane
1576	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1577	CDCl₃	trichloromethane-d	¹A₁	C_3v
1578	CHCl₃	Chloroform	¹A₁	C_3v
1579	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1580	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1581	CHFClBr	fluorochlorobromomethane	¹A	C₁
1582	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1583	CHF₂I	difluoroiodomethane
1584	CHBr₂F	dibromofluoromethane
1585	CHFClI	fluorochloroiodomethane
1586	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1587	CHBr₃	bromoform	¹A₁	C_3v
1588	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1589	AsF₃H⁺	Arsenic trifluoride, protonated
1590	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1591	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1592	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1593	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1594	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1595	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1596	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1597	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1598	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1599	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1600	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1601	CH₃COF	Acetyl fluoride	¹A^'	NULL
1602	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1603	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1604	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1605	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1606	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1607	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1608	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1609	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1610	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1611	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1612	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1613	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1614	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1615	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1616	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1617	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1618	CH₂CHCH₂F	Allyl Fluoride
1619	CH₂CHCH₂F	Allyl Fluoride
1620	CH₃CHCHF	trans-1-Fluoro-1-propene
1621	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1622	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1623	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1624	CH₂FCH₂OH	2-fluoroethanol
1625	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1626	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1627	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1628	CH₂FCH₂CH₃	1-Fluoropropane
1629	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1630	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1631	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1632	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1633	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1634	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1635	B₅H₉	pentaborane9
1636	C₅H₄	pentatetraene
1637	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1638	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1639	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1640	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1641	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1642	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1643	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1644	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1645	C₅H₆	Propellane	¹A₁	D_3h
1646	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1647	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1648	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1649	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1650	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1651	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1652	C₅H₈	1,4-Pentadiene	¹A	C₂
1653	C₅H₈	1-pentyne	¹A^'	C_s
1654	C₅H₈	2,3-Pentadiene	¹A	C₁
1655	C₅H₈	Bicyclo[1.1.1]pentane
1656	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1657	C₅H₈	Cyclopentene	¹A^'	C_s
1658	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1659	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1660	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1661	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1662	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1663	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1664	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1665	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1666	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1667	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1668	C₅H₁₂	Pentane	¹A₁	C_2v
1669	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1670	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1671	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1672	C₃H₂N₂	Malononitrile	¹A₁	C_s
1673	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1674	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1675	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1676	C₄H₄N	pyrrolide radical	²A₂	C_2v
1677	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1678	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1679	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1680	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1681	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1682	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1683	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1684	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1685	C₄H₅N	Pyrrole	¹A₁	C_2v
1686	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1687	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1688	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1689	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1690	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1691	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1692	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1693	C₅H₈	Spiropentane	¹A₁	D_2d
1694	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1695	C₄H₉N	Pyrrolidine	¹A^'	C_s
1696	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1697	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1698	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1699	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1700	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1701	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1702	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1703	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1704	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1705	B₂O₃	diboron trioxide
1706	B₂O₃	diboron trioxide
1707	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1708	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1709	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1710	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1711	PO₄^---	phosphate	¹A₁	T_d
1712	SO₄^--	sulfate	¹A₁	T_d
1713	HOONO₂	peroxy nitric acid	¹A	C₁
1714	HSO₄^-	bisulfate anion	¹A^'	C_s
1715	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1716	CHOCOOH	oxo acetic acid	¹A^'	C_s
1717	CHOOCHO	diformyl ether
1718	H₂SO₄	Sulfuric acid	¹A	C₁
1719	H₂SeO₄	Selenic acid	¹A	C₂
1720	C₃H₃NO	Isoxazole	¹A^'	C_s
1721	C₃H₃NO	Oxazole	¹A^'	C_s
1722	C₃H₃NS	Thiazole
1723	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1724	H₃PO₄	Phosphoric Acid	¹A	C₃
1725	C₄H₄O	Furan	¹A₁	C₂
1726	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1727	C₄H₄S	Thiophene	¹A₁	C_2v
1728	C₄H₄Se	selenophene
1729	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1730	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1731	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1732	C₃H₄O₂	propanedial	¹A	C₁
1733	C₃H₄O₂	propenalol	¹A^'	C_s
1734	HOCHCCHOH	allenediol	¹A	C₂
1735	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1736	C₂H₄O₃	trioxolane124	¹A	C₂
1737	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1738	CH₂CHCONH₂	Acrylamide	¹A	C_s
1739	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1740	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1741	H₂NCH₂COOH	Glycine	¹A^'	C_s
1742	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1743	C₄H₆O	cis-2-butenal	¹A	C_s
1744	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1745	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1746	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1747	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1748	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1749	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1750	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1751	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1752	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1753	CH₂CHSCHCH₂	Divinyl sulfide
1754	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
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	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1762	C₄H₈O	Cyclobutanol	¹A^'	C₁
1763	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1764	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1765	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1766	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1767	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1768	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1769	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1770	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1771	C₃H₈O₂	Propylene glycol	¹A	C₁
1772	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1773	C₄H₁₀O	1-Butanol	¹A^'	C_s
1774	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1775	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1776	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1777	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1778	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1779	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1780	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1781	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1782	C₄H₉SH	1-Butanethiol
1783	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1784	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1785	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1786	FNO₃	Fluorine nitrate	¹A^'	C_s
1787	ClONO₂	Chlorine nitrate	¹A^'	C_s
1788	BrONO₂	Bromine nitrate	¹A^'	C_s
1789	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1790	ClO₄^-	perchlorate anion	¹A₁	T_d
1791	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1792	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1793	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1794	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1795	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1796	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1797	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1798	CF₄	Carbon tetrafluoride	¹A₁	T_d
1799	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1800	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1801	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1802	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1803	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1804	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1805	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1806	CCl₄	Carbon tetrachloride	¹A₁	T_d
1807	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1808	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1809	CBrCl₂F	bromodichlorofluoromethane
1810	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1811	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1812	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1813	CBr₂ClF	dibromochlorofluoromethane
1814	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1815	CCl₃I	trichloroiodomethane
1816	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1817	CFClBrI	fluorochlorobromoiodomethane
1818	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1819	CF₂I₂	difluorodiiodomethane
1820	CBr₄	Carbon tetrabromide	¹A₁	T_d
1821	CCl₂I₂	dichlorodiiodomethane
1822	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1823	GeBr₄	Germanium tetrabromide
1824	CI₄	tetraiodomethane
1825	SiI₄	silicon tetraiodide
1826	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1827	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1828	SeF₄	Selenium tetrafluoride
1829	SCl₄	Sulfur tetrachloride
1830	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1831	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1832	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1833	HClO₄	perchloric acid	¹A	C_s
1834	HSO₃F	Fluorosulfonic acid	¹A	C₁
1835	CF₃OH	trifluoromethanol	¹A^'	C_s
1836	CH₂ClCCCl	1,3-dichloropropyne
1837	CHCl₂CCH	3,3-dichloropropyne
1838	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1839	CHCl₂CHO	dichloroacetaldehyde
1840	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1841	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1842	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1843	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1844	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1845	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1846	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1847	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1848	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1849	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1850	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1851	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1852	CH₂FCH₂CH₂F	1,3-difluoropropane
1853	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1854	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1855	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1856	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1857	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1858	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1859	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1860	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1861	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1862	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1863	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1864	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1865	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1866	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1867	XeF₄	Xenon tetrafluoride
1868	C₂H₂N₂O	Furazan
1869	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1870	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1871	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1872	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1873	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1874	C₆H₄	Benzyne	¹A₁	C_2v
1875	C₆H₅	phenyl	²A₁	C_2v
1876	C₆H₅^-	phenyl anion	¹A₁	C_2v
1877	C₆H₆	Prismane
1878	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1879	C₆H₆	Benzene	¹A_1g	D_6h
1880	C₆H₆	Benzvalene	¹A₁	C_2v
1881	C₆H₆	Dewar Benzene
1882	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1883	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1884	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1885	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1886	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1887	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1888	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1889	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1890	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1891	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1892	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1893	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1894	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1895	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1896	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1897	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1898	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1899	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1900	C₆H₁₀	1-Hexyne	¹A^'	C_s
1901	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1902	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1903	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1904	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1905	C₆H₁₀	cyclohexene	¹A	C₂
1906	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1907	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1908	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1909	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1910	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1911	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1912	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1913	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1914	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1915	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1916	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1917	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1918	C₆H₁₂	3-methylenepentane	¹A	C₁
1919	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1920	C₆H₁₂	Cyclohexane	¹A	twist boat
1921	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1922	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1923	C₆H₁₂	hex-1-ene	¹A^'	C_s
1924	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1925	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1926	C₆H₁₄	Hexane	¹A_g	C_2h
1927	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1928	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1929	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1930	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1931	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1932	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1933	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1934	CH₃N₅	5-Aminotetrazole	¹A	C₁
1935	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1936	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1937	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1938	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1939	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1940	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1941	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1942	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1943	C₅H₅N	Pyridine	¹A₁	C_2v
1944	B₃N₃H₆	borazine	¹A₁^'	D_3h
1945	C₆H₆	Fulvene	¹A₁	C_2v
1946	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1947	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1948	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1949	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1950	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1951	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1952	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1953	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1954	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1955	C₅H₉N	Pentanenitrile	¹A^'	C_s
1956	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1957	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1958	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1959	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1960	C₅H₁₁N	Piperidine	¹A^'	NH axial
1961	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1962	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1963	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1964	C₂O₄^--	oxalate anion	¹A_g	D_2h
1965	C₂O₄^--	oxalate anion	¹A₁	D_2d
1966	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1967	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1968	C₃H₂O₃	vinylene carbonate
1969	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1970	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1971	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1972	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1973	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1974	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1975	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1976	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1977	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1978	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1979	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1980	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1981	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1982	C₄H₅NS	4-Methylthiazole	¹A	C₁
1983	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1984	C₅H₆O	2H-Pyran
1985	C₅H₆O	2-methylfuran	¹A^'	C_s
1986	C₅H₆O	3-Methylfuran	¹A^'	C_s
1987	C₅H₆O	Pentadienal
1988	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1989	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1990	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1991	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1992	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1993	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1994	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1995	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1996	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1997	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1998	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1999	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2000	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2001	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2002	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2003	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2004	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2005	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2006	C₄H₇NO	Methacrylamide	¹A	C₁
2007	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2008	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2009	C₃H₇ONO	Propyl nitrite	¹A	C₁
2010	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2011	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2012	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2013	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2014	NH₂COOC₂H₅	Urethane	¹A	C₁
2015	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2016	C₅H₈O	Cyclopentanone	¹A	C₂
2017	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2018	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2019	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2020	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2021	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2022	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2023	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2024	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2025	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2026	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2027	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2028	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2029	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2030	C₄H₉NO	Butanamide	¹A	C₁
2031	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2032	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2033	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2034	C₅H₁₀O	2-Pentanone	¹A	C₁
2035	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2036	C₅H₁₀O	Cyclopentanol	¹A	C₁
2037	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2038	C₅H₁₀O	Pentanal	¹A^'	C₁
2039	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2040	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2041	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2042	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2043	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2044	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2045	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2046	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2047	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2048	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2049	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2050	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2051	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2052	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2053	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2054	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2055	C₅H₁₂O	2-Pentanol	¹A	C₁
2056	C₅H₁₂O	3-Pentanol	¹A	C₁
2057	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2058	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2059	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2060	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2061	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2062	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2063	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
2064	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2065	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2066	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2067	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2068	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2069	C₄F₂	difluorobutadiyne
2070	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2071	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2072	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2073	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2074	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2075	C₂ClF₃	Ethene, chlorotrifluoro-
2076	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2077	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2078	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2079	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2080	C₂Br₄	tetrabromoethene
2081	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2082	SiF₅^-	silicon pentafluoride anion
2083	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2084	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2085	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2086	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2087	SF₅	Sulfur pentafluoride	²A₁	C_4v
2088	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2089	BrF₅	bromine pentafluoride	¹A₁	C_4v
2090	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2091	IF₅	pentafluoroiodine
2092	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2093	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2094	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2095	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2096	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2097	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2098	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2099	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2100	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2101	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2102	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2103	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2104	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2105	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2106	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2107	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2108	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2109	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2110	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2111	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2112	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2113	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2114	C₄H₈O₂	Butanoic acid	¹A	C₁
2115	C₆H₅CH₂	benzyl radical	²B₁	C_s
2116	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2117	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2118	C₆H₅CH₃	toluene	¹A^'	C_s
2119	C₇H₈	Norbornadiene	¹A₁	C_2v
2120	C₇H₁₂	Norbornane	¹A₁	C_2v
2121	C₇H₁₄	cycloheptane	¹A	C₂
2122	C₇H₁₆	2-methylhexane	¹A	C₁
2123	C₇H₁₆	heptane	¹A₁	C_2v
2124	CH(CN)₃	tricyanomethane
2125	HN=C=C(CN)₂	Dicyanoketenimine
2126	C₆H₅NH₂	aniline	¹A^'	C_s
2127	C₆H₁₃N	cyclohexanamine	¹A	C₁
2128	C₆H₁₅N	triethylamine	¹A	C₃
2129	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2130	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2131	C₅H₄O₂	furfural	¹A^'	OCCO cis
2132	C₅H₄O₂	furfural	¹A^'	OCCO trans
2133	C₆H₅OH	phenol	¹A^'	C_s
2134	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2135	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2136	C₅H₈O₂	Acetylacetone	¹A	C₂
2137	C₇H₁₀	Norbornene
2138	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2139	C₆H₁₂O	Oxepane
2140	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2141	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2142	F₂CCCF₂	tetrafluoroallene
2143	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2144	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2145	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2146	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2147	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2148	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2149	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2150	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2151	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2152	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2153	C₆H₅Br	bromobenzene	¹A₁	C_2v
2154	C₈H₆	Calicene	¹A₁	C_2v
2155	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2156	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2157	C₈H₆	Pentalene	¹A_g	C_2h
2158	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2159	C₈H₈	cubane	¹A_1G	O_h
2160	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2161	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2162	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2163	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2164	C₈H₁₆	cyclooctane	¹A₁	D_4d
2165	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2166	C₈H₁₈	Octane	¹A_G	C_2h
2167	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2168	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2169	S₄N₄	Tetrasulfur tetranitride
2170	S₈	Octasulfur	¹A₁	D_4d
2171	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2172	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2173	C₆H₅OCH₃	Anisole	¹A^'	C_s
2174	C₅H₉NO₂	Proline	¹A	C₁
2175	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2176	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2177	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2178	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2179	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2180	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2181	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2182	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2183	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2184	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2185	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2186	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2187	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2188	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2189	C₆H₄Cl₂	1,4-dichlorobenzene
2190	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2191	C₉H₈	Indene	¹A^'	C_s
2192	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2193	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2194	C₉H₂₀	Nonane	¹A₁	C_2v
2195	C(CN)₄	tetracyanomethane	¹A₁	T_d
2196	C₅H₄N₄	purine	¹A	C_s
2197	C₈H₇N	Indole	¹A^'	C_s
2198	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2199	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2200	C₆H₅COOH	benzoic acid	¹A^'	C_s
2201	CH₃COC₆H₅	acetophenone	¹A	C₁
2202	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2203	C₃F₆	hexafluoropropene
2204	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2205	C₈H₁₈O	1-Octanol
2206	C₁₀H₈	Azulene	¹A₁	C_2v
2207	C₁₀H₈	naphthalene	¹A_g	D_2h
2208	C₁₀H₁₀	bullvalene
2209	C₁₀H₁₆	adamantane	¹A₁	T_d
2210	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2211	C₁₀H₂₂	Decane	¹A_G	C_2h
2212	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2213	C₄F₆	perfluorobutadiene	¹A	C₂
2214	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2215	C₃F₈	perfluoropropane	¹A₁	C_2v
2216	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2217	C₁₂H₈	biphenylene	¹A_g	D_2h
2218	C₁₂H₁₀	biphenyl	¹A	D₂
2219	C₁₂H₁₀	Heptalene	¹A	C₂
2220	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2221	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2222	S₂F₁₀	disulphur decafluoride
2223	C₁₃H₁₀	Fluorene
2224	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2225	C₁₄H₁₄	Bibenzyl	¹A	C₂
2226	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2227	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2228	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2229	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2230	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2231	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	SiH₄⁺	Silane cation	sih4+
9	Cr	Chromium atom	cr
10	Mn	Manganese atom	mn
11	I^-	Iodine atom anion	iodine-
12	I⁺	Iodine atom cation	iodine+
13	HI⁺	Hydrogen iodide cation	hi+
14	H₂I⁺	Iodonium	h2i+
15	Fe	Iron atom	fe
16	Co	Cobalt atom	cobalt
17	Ni	Nickel atom	ni
18	TiN	Titanium mononitride	tin
19	SbN	Antimony nitride	sbn
20	H₂ONH₃	Water Ammonia Dimer	h2onh3
21	KI	Potassium Iodide	ki
22	ZnF^-	Zinc monofluoride anion	znf-
23	ZnF⁺	Zinc monofluoride cation	znf+
24	SbF	Antimony monofluoride	sbf
25	SbCl	Antimony monochloride	sbcl
26	IO	Iodine monoxide	io
27	FHF	Hydrogen difluoride	fhf
28	CuCN	Copper cyanide	cucn
29	HCNN	diazomethyl radical	hcnn
30	NH₂BHNH₂	diaminoborane	nh2bhnh2
31	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
32	CS₂H⁺	Carbon disulfide, protonated	cs2h+
33	HNNO	nitrosoazane	hnno
34	CH₃CO^-	Acetyl anion	ch3co-
35	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
36	H₂OH₂CO	water formaldehyde dimer	h2oh2co
37	CH₃OHH₂O	methanol water dimer	ch3ohh2o
38	H₂OCH₃OH	water methanol dimer	h2och3oh
39	ZnCl₂	Zinc dichloride	zncl2
40	CH₂CHF⁺	fluoroethene cation	ch2chf+
41	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
42	C₂H₅I	Ethyl iodide	c2h5i
43	C₄H₄	cyclobutadiene	cbd
44	B(CH₃)₃	trimethylborane	bme3
45	SiH(CH₃)₃	trimethylsilane	trimsi
46	C₃H₇N	Azetidine	azet
47	Li₂O₂	dilithium dioxide	li2o2
48	CO₃	Carbon trioxide	co3
49	C₂H₂CO	cyclopropenone	c2h2co
50	HCCCHO	2-propynal	hcccho
51	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
52	H₂CS₃	thiocarbonic acid	h2cs3
53	C₃H₄O	2-Propyn-1-ol	c107197
54	C₃H₄O	Methylketene	c6004440
55	NH₂CONH₂⁺	Urea cation	urea+
56	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
57	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
58	HCOOHH₂O	Formic acid water dimer	hcoohh2o
59	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
60	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
61	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
62	Na₂F₂	Sodium Fluoride Dimer	na2f2
63	AlBr₃	Aluminum Bromide	albr3
64	ClO₃	Chlorine trioxide	clo3
65	BrO₃^-	Bromate anion	bro3-
66	AsBr₃	Arsenic tribromide	asbr3
67	CHCl₂I	dichloroiodomethane	chcl2i
68	CHI₃	Iodoform	chi3
69	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
70	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
71	CH₂CFCH₃	2-fluoropropene	2fpro
72	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
73	C₅H₇	1,3-pentadienyl radical	pdyl
74	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
75	C₅H₁₀	Cyclopentane	c287923
76	C₂H₃N₃	1H-1,2,4-Triazole	c288880
77	C₄H₅N	2H-pyrrole	pyrrole2
78	C₄H₅N	3H-pyrrole	pyrrole3
79	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
80	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
81	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
82	C₄H₄O⁺	Furan cation	furan+
83	C₂H₆N₂O	Urea, methyl-	c598505
84	C₃H₇NO	Propanamide	propanam
85	C₄H₈O	Furan, tetrahydro-	thf
86	C₄H₁₀O⁺	1-Butanol cation	butanol1+
87	CCl₄⁺	Carbon tetrachloride cation	ccl4+
88	CF₃I	trifluoroiodomethane	cf3i
89	CBr₃I	tribromoiododmethane	cbr3i
90	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
91	CHClCCHCl	1,3-dichloroallene	chclcchcl
92	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
93	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
94	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
95	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
96	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
97	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
98	C₄H₉F	1-fluorobutane	butaf1
99	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
100	C₆H₆	2,4-Hexadiyne	hexadiyne
101	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
102	C₆H₆⁺	Benzene cation	c6h6+
103	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
104	C₆H₁₀	2-Hexyne	c764352
105	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
106	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
107	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
108	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
109	C₅H₅N	E-2,4-pentadienenitrile	bdcn
110	Li₂CO₃	Lithium Carbonate	li2co3
111	C₄H₄O₂	2(5H)-Furanone	furanone
112	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
113	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
114	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
115	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
116	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
117	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
118	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
119	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
120	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
121	C₂FCl₃	fluorotrichloroethene	c2fcl3
122	SbCl₅	Antimony pentachloride	sbcl5
123	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
124	C₇H₈	cycloheptatriene	cht
125	C₇H₈	Quadricyclane	qucy
126	C₇H₁₆	3-methylhexane	hex3m
127	C₆H₇N	2-Methylpyridine	mp
128	C₆H₁₃N	2-Methylpiperidine	pip2m
129	N₂O₅	Dinitrogen pentoxide	n2o5
130	C₆H₅O	phenoxy radical	phenoxy
131	C₅H₅NO	2(1H)-Pyridinone	c72762006
132	C₅H₅NO	2(3H)-Pyridinone	c9000048
133	C₅H₅NO	2(5H)-Pyridinone	c9000037
134	C₅H₅NO	2-Pyridinol	c109104
135	C₅H₅NO	3(2H)-Pyridinone	c9000004
136	C₅H₅NO	3(4H)-Pyridinone	c9000026
137	C₅H₅NO	3(6H)-Pyridinone	c9000015
138	C₅H₅NO	3-Pyridinol	c109002
139	C₅H₅NO	4(1H)-Pryidinone	c9000060
140	C₅H₅NO	4(3H)-Pryidinone	c9000059
141	C₅H₅NO	4-Pyridinol	c626642
142	C₆H₆O	2,4-Cyclohexadienone	c24599573
143	C₆H₅SH	Benzenethiol	phsh
144	C₄H₈O₂S	Sulfolane	sulfolane
145	CH(C₂H₃)₃	trivinyl methane	tvm
146	C₆H₁₂O	hexanal	c6h12o
147	CF₃COCl	trifluoroacetyl chloride	cf3cocl
148	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
149	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
150	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
151	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
152	CH₃C₆H₄CH₃	meta-xylene	mxylene
153	CH₃C₆H₄CH₃	paraxylene	pxylene
154	C₄O₄^--	squarate dianion	c4o4--
155	C₄H₄N₂O₂	Uracil	uracil
156	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
157	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
158	IF₇	Iodine heptafluoride	if7
159	C₆H₄F₂	metadifluorobenzene	mdfb
160	C₆N₄^-	tetracyanoethylene anion	tcne-
161	Fe(CO)₅	Iron pentacarbonyl	ipc
162	Fe(C₅H₅)₂	ferrocene	fecp2
163	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
164	C₁₂H₈	Acenaphthylene	acenaph
165	C₁₄H₁₀	Phenanthrene	phenanthrene
166	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