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

List of which calculations are completed at mPW1PW91 /cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Be⁺	Beryllium atom cation	²S	K_h
31	Mg	Magnesium atom	¹S	K_h
32	Mg^-	Magnesium atom anion	²P	K_h
33	Mg⁺	Magnesium atom cation	²S	K_h
34	Ca	Calcium atom	¹S	K_h
35	BeH	beryllium monohydride	²Σ	C_∞v
36	BeH^-	berylium monohydride anion	¹Σ	C_∞v
37	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
38	MgH	magnesium monohydride	²Σ	C_∞v
39	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
40	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
41	CaH	Calcium monohydride	²Σ	C_∞v
42	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
43	TiH	Titanium monohydride	⁴Φ	C_∞v
44	ZnH⁺	Zinc, protonated
45	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
46	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
47	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
48	BeH₂⁺	Beryllium dihydride cation
49	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
50	B	Boron atom	²P	K_h
51	B	Boron atom	⁴P	K_h
52	B^-	Boron atom anion	³P	K_h
53	B⁺	Boron atom cation	¹S	K_h
54	Al	Aluminum atom	²P	K_h
55	Al^-	Aluminum atom anion	³P	K_h
56	Al⁺	Aluminum atom cation	¹S	K_h
57	Sc	Scandium atom	²D	K_h
58	Sc⁺	Scandium cation	³D	K_h
59	Ga	Gallium atom	²P
60	Ga^-	Gallium atom anion	³P	O_h
61	Ga⁺	Gallium atom cation	¹S
62	BH	Boron monohydride	¹Σ	C_∞v
63	BH	Boron monohydride	³Π	C_∞v
64	BH^-	boron monohydride anion	²Π	C_∞v
65	BH^-	boron monohydride anion	⁴Σ	C_∞v
66	BH⁺	boron monohydride cation	²Σ	C_∞v
67	AlH	aluminum monohydride	¹Σ	C_∞v
68	AlH^-	aluminum monohydride anion	²Π	C_∞v
69	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
70	ScH	Scandium monohydride	¹Σ	C_∞v
71	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
72	GaH	Gallium monohydride	¹Σ	C_∞v
73	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
74	BH₂	boron dihydride	²A₁	C_2v
75	BH₂^-	boron dihydride anion	³B₁	C_2v
76	BH₂^-	boron dihydride anion	¹A₁	C_2v
77	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
78	AlH₂	aluminum dihydride	²A₁	C_2v
79	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
80	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
81	BH₃	boron trihydride	¹A₁^'	D_3h
82	BH₃^-	boron trihydride anion	²A₂^"	D_3h
83	BH₃⁺	boron trihydride cation	²E^'	D_3h
84	BH₃⁺	boron trihydride cation	²B₂	C_2v
85	BH₃⁺	boron trihydride cation		C_2v
86	AlH₃	aluminum trihydride	¹A₁^'	D_3h
87	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
88	AlH₃^-	aluminum trihydride anion		C_3v
89	AlH₃⁺	aluminum trihydride cation	²E	D_3h
90	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
91	ScH₃	Scandium trihydride	¹A₁^'	D_3h
92	ScH₃	Scandium trihydride	¹A₁	C_3v
93	GaH₃	Gallium trihydride	¹A₁^'	D_3h
94	BH₄	borohydride	²B₂	C_2v
95	BH₄^-	borohydride anion	¹A₁	T_d
96	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
97	C	Carbon atom	³P₀	K_h
98	C	Carbon atom	³P₁	K_h
99	C^-	Carbon atom anion	⁴S	K_h
100	C^-	Carbon atom anion	²D	K_h
101	C⁺	Carbon atom cation	²P	K_h
102	Si	Silicon atom	³P	K_h
103	Si	Silicon atom	¹S	K_h
104	Si^-	Silicon atom anion	⁴S	K_h
105	Si⁺	Silicon atom cation	²P	K_h
106	Ge	Germanium atom	³P	K_h
107	Ge^-	Germanium anion	⁴S	K_h
108	Ge⁺	Germanium cation	²P	K_h
109	CH	Methylidyne	²Π_1/2	C_∞v
110	CH	Methylidyne	⁴Σ^-	C_∞v
111	CH^-	methylidyne anion	³Σ	C_∞v
112	CH⁺	Methylidyne cation	¹Σ	C_∞v
113	SiH	Silylidyne	²Π	C_∞v
114	SiH^-	silicon monohydride anion	³Σ	C_∞v
115	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
116	GeH	germylidene	²Π	C_∞v
117	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
118	CH₂	Methylene	³B₁	C_2v
119	CH₂	Methylene	³Σ_G	D_∞h
120	CH₂	Methylene	¹A₁	C_2v
121	CH₂^-	methylene anion	²B₁	C_2v
122	CH₂⁺	methylene cation	²A₁	C_2v
123	CH₂⁺	methylene cation	²Π	D_∞h
124	SiH₂	silicon dihydride	¹A₁	C_2v
125	SiH₂	silicon dihydride	³B₁	C_2v
126	SiH₂^-	silicon dihydride anion	²B₁	C_2v
127	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
128	GeH₂	germylene	¹A₁	C_2v
129	GeH₂^-	germylene anion	²B₁	C_2v
130	CH₃	Methyl radical	²A₁	D_3h
131	CH₃^-	methyl anion	¹A₁	C_3v
132	CH₃⁺	methyl cation	¹A₁^'	D_3h
133	SiH₃	Silyl radical	²A₁	C_3v
134	SiH₃^-	Silyl anion	¹A₁	C_3v
135	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
136	GeH₃	Germyl radical	²A₁	C_3v
137	GeH₃⁺	germyl cation	¹A₁^'	D_3h
138	CD₄	methane-d4	¹A₁	T_d
139	CH₂D₂	methane-d2	¹A₁	C_2v
140	CH₃D	methane-d	¹A₁	C_3v
141	CH₄	Methane	¹A₁	T_d
142	CH₄^-	Methane anion	²A₁	T_d
143	CH₄^-	Methane anion	²A₁	C_3v
144	CH₄⁺	Methane cation	²B₁	C_2v
145	CH₄⁺	Methane cation	²T₂	T_d
146	CH₄⁺	Methane cation	²B₂	D_2d
147	CHD₃	methane-d3	¹A₁	C_3v
148	SiH₂D₂	silane-d2
149	SiH₄	Silane	¹A₁	T_d
150	GeH₄	Germane	¹A₁	T_d
151	SiH₅⁺	Silane, protonated
152	N	Nitrogen atom	⁴S	K_h
153	N^-	Nitrogen atom anion	³S	K_h
154	N⁺	Nitrogen atom cation	³P	K_h
155	P	Phosphorus atom	⁴S	K_h
156	P^-	Phosphorus atom anion	³P	K_h
157	P⁺	Phosphorus atom cation	³P	K_h
158	V	Vanadium atom	⁴F	K_h
159	V⁺	Vanadium atom cation	⁵D	K_h
160	As	Arsenic atomic	⁴S	K_h
161	As^-	Arsenic anion	³P	K_h
162	As⁺	Arsenic cation	³P	K_h
163	NH	Imidogen	³Σ^-	C_∞v
164	NH	Imidogen	¹Σ⁺	C_∞v
165	NH^-	Imidogen anion	²Π	C_∞v
166	NH⁺	imidogen cation	²Π	C_∞v
167	PH	phosphorus monohydride	³Σ^-	C_∞v
168	PH	phosphorus monohydride	¹Δ	C_∞v
169	PH^-	phosphorus monohydride anion	²Π	C_∞v
170	PH⁺	phosphorus monohydride cation	²Π	C_∞v
171	AsH	Arsenic monohydride	³Σ	C_∞v
172	AsH	Arsenic monohydride	¹Σ	C_∞v
173	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
174	ND₂	Amidogen-d2	²B₁	C_2v
175	NH₂	Amino radical	²B₁	C_2v
176	NH₂^-	amino anion	¹A₁	C_2v
177	NH₂⁺	Amino cation	³B₁	C_2v
178	NH₂⁺	Amino cation	¹A₁	C_2v
179	PH₂	Phosphino radical	²B₁	C_2v
180	PH₂^-	Phosphino anion	¹A₁	C_2v
181	PH₂⁺	Phosphino cation	¹A₁	C_2v
182	AsH₂	Arsenic dihydride	²A₁	C_2v
183	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
184	ND₃	Ammonia-d3	¹A₁	C_3v
185	NH₃	Ammonia	¹A₁	C_3v
186	NH₃^-	Ammonia anion	²A₁	C_3v
187	NH₃⁺	ammonia cation	²A₂^"	D_3h
188	PH₃	Phosphine	¹A₁	C_3v
189	PH₃⁺	Phosphine cation	²A₁	C_3v
190	AsH₃	Arsine	¹A₁	C_3v
191	AsH₃⁺	Arsine cation	²A₁	C_3v
192	AsH₄⁺	Arsonium
193	NH₄	Ammonium radical
194	NH₄⁺	ammonium cation	¹A₁	T_d
195	PH₄	Phosphoranyl radical
196	PH₄⁺	phosphonium cation
197	O	Oxygen atom	³S	K_h
198	O^-	Oxygen atom anion	²P	K_h
199	O⁺	Oxygen atom cation	⁴S	K_h
200	S	Sulfur atom	³P	K_h
201	S	Sulfur atom
202	S^-	Sulfur atom anion	²P	K_h
203	S⁺	Sulfur atom cation	⁴S	K_h
204	Se	Selenium atom	³P	K_h
205	Se^-	Selenium atom anion	²P	K_h
206	Se⁺	Selenium atom cation	⁴S	K_h
207	DO	Hydroxyl-d	²Π	C_∞v
208	OH	Hydroxyl radical	²Π	C_∞v
209	OH^-	hydroxide anion	¹Σ	C_∞v
210	OH⁺	hydoxyl cation	³Σ	C_∞v
211	OH⁺	hydoxyl cation	¹Σ	C_∞v
212	DS	Mercapto-d	²Π	C_∞v
213	HS	Mercapto radical	²Π	C_∞v
214	HS^-	mercapto anion	¹Σ	C_∞v
215	HS⁺	sulfur monohydride cation	³Σ	C_∞v
216	CrH	Chromium hydride	⁶Σ	C_∞v
217	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
218	HSe	Selenium monohydride	²Π	C_∞v
219	HSe^-	selenium monohydride anion	¹Σ	C_∞v
220	HSe⁺	selenium monohydride cation	³Σ	C_∞v
221	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
222	D₂O	Deuterium oxide	¹A₁	C_2v
223	H₂O	Water	¹A₁	C_2v
224	H₂O^-	water anion	²A₁	C_2v
225	H₂O^-	water anion	²A^'	C_s
226	H₂O⁺	water cation	²B₁	C_2v
227	HDO	Water-d1	¹A₁	C_2v
228	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
229	H₂S	Hydrogen sulfide	¹A₁	C_2v
230	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
231	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
232	H₂Se	Hydrogen selenide	¹A₁	C_2v
233	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
234	H₃O⁺	hydronium cation	¹A₁	C_3v
235	H₃S⁺	Sulfonium cation	¹A₁	C_3v
236	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
237	F	Fluorine atom	²P	K_h
238	F^-	Fluorine atom anion	¹S	K_h
239	F⁺	Fluorine atom cation	³S	K_h
240	F⁺	Fluorine atom cation	¹D	K_h
241	Cl	Chlorine atom	²P	K_h
242	Cl^-	Chlorine atom anion	¹S	K_h
243	Cl⁺	Chlorine atom cation	³P	K_h
244	Cl⁺	Chlorine atom cation	¹D	K_h
245	Br	Bromine atom	²P	K_h
246	Br^-	Bromine atom anion	¹S	K_h
247	Br⁺	Bromine atom cation	³P	K_h
248	DF	Hydrofluoric acid-d	¹Σ	C_∞v
249	HF	Hydrogen fluoride	¹Σ	C_∞v
250	HF^-	hydrogen fluoride anion	²Σ	C_∞v
251	HF⁺	hydrogen fluoride cation	²Π	C_∞v
252	DCl	Hydrochloric acid-d	¹Σ	C_∞v
253	HCl	Hydrogen chloride	¹Σ	C_∞v
254	HCl^-	hydrogen chloride anion	²Σ	C_∞v
255	HCl⁺	hydrogen chloride cation	²Π	C_∞v
256	HBr	hydrogen bromide	¹Σ	C_∞v
257	HBr^-	hydrogen bromide anion	²Σ	C_∞v
258	HBr⁺	hydrogen bromide cation	²Π	C_∞v
259	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
260	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
261	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
262	Ne	Neon atom	¹S	K_h
263	Ne	Neon atom
264	Ne^-	Neon atom anion	²S	K_h
265	Ne⁺	Neon atom cation	²P	K_h
266	Ar	Argon atom	¹S	K_h
267	Ar^-	Argon atom anion	²S	K_h
268	Ar⁺	Argon atom cation	²P	K_h
269	Kr	Krypton atom	¹S	K_h
270	Kr⁺	Krypton cation	²P	K_h
271	HeLi⁺	Helium Lithium cation
272	NeH	neon hydrogen	²Σ	C_∞v
273	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
274	ArH⁺	Argon hydride cation	¹Σ	C_∞v
275	KrH⁺	Protonated Krypton	¹Σ	C_∞v
276	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
277	Li₂	Lithium diatomic	¹Σ_g	D_∞v
278	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
279	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
280	NaLi	lithium sodium	¹Σ	C_∞v
281	NaLi^-	lithium sodium anion	²Σ	C_∞v
282	NaLi⁺	lithium sodium cation	²Σ	C_∞v
283	Na₂	Sodium diatomic	¹Σ_g	D_∞h
284	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
285	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
286	LiBe	Lithium Beryllium	²Σ	C_∞v
287	LiMg	Lithium magnesium	²Σ	C_∞v
288	NaBe	Sodium Beryllium	²Σ	C_∞v
289	NaMg	Sodium Magnesium	²Σ	C_∞v
290	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
291	Be₂	Beryllium diatomic	³Π_g	D_∞h
292	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
293	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
294	BeMg	Beryllium Magnesium	¹Σ	C_∞v
295	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
296	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
297	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
298	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
299	LiB	Lithium boride	³Π	C_∞v
300	LiAl	Lithium Aluminum
301	NaAl	Sodium aluminum	¹Σ	C_∞v
302	BeB	Beryllium monoboride	²Π	C_∞v
303	B₂	Boron diatomic	³Σ_g	D_∞h
304	B₂	Boron diatomic	¹Σ_g	D_∞h
305	B₂	Boron diatomic	⁵Σ_u	D_∞h
306	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
307	B₂⁺	Boron diatomic cation	²Π	D_∞h
308	BAl	Boron Aluminum	³Σ	C_∞v
309	Al₂	Aluminum diatomic	³Σ_g	D_∞h
310	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
311	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
312	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
313	BGa	Boron Gallium	³Σ	C_∞v
314	AlGa	Aluminum Gallium	³Σ	C_∞v
315	AlGa	Aluminum Gallium	¹Σ	C_∞v
316	Ga₂	Gallium diatomic	³P_iu
317	HBBH	Diborane(2)	³Σ_G	D_∞h
318	LiBH₄	Lithium borohydride	¹A₁	C_3v
319	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
320	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
321	B₂H₆	Diborane	¹A_g	D_2h
322	B₂H₆⁺	Diborane cation
323	Al₂H₆	dialane	¹A_G	D_2h
324	Ga₂H₆	digallane	¹A_G	D_2h
325	LiC	Lithium Carbide	⁴Σ	C_∞v
326	BeC	Beryllium Carbide	³Σ^-	C_∞v
327	BeC	Beryllium Carbide
328	CaC	Calcium monocarbide
329	BC	boron monocarbide	⁴Σ^-	C_∞v
330	BC	boron monocarbide	²Π	C_∞v
331	BC^-	boron monocarbide anion	³Π_u	C_∞v
332	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
333	BC⁺	boron monocarbide cation	³Σ	C_∞v
334	BC⁺	boron monocarbide cation	¹Σ	C_∞v
335	AlC	Aluminum carbide	⁴Σ	C_∞v
336	BSi	Boron silicide	⁴Σ	C_∞v
337	BSi	Boron silicide	²Σ	C_∞v
338	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
339	C₂	Carbon diatomic	³Π_u	D_∞h
340	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
341	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
342	C₂⁺	carbon diatomic cation	²Π	D_∞h
343	SiC	silicon monocarbide	³Σ	C_∞v
344	SiC	silicon monocarbide	¹Σ	C_∞v
345	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
346	SiC⁺	silicon monocarbide cation	²Π	C_∞v
347	Si₂	Silicon diatomic	³Σ_g	D_∞h
348	Si₂	Silicon diatomic	¹Σ_g	D_∞h
349	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
350	Si₂⁺	silcon diatomic cation	²Π	D_∞h
351	GeC	Germanium monocarbide	¹Σ	C_∞v
352	GeC	Germanium monocarbide
353	SiGe	Silicon Germanium
354	Ge₂	Germanium diatomic	³Σ_g	D_∞h
355	C₂H	Ethynyl radical	²Σ	C_∞v
356	C₂H^-	Ethynyl anion	¹Σ	C_∞v
357	C₂H⁺	Ethynyl cation	³Π	C_∞v
358	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
359	C₂H₂	Acetylene	¹Σ_g	D_∞h
360	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
361	C₂H₂⁺	acetylene cation
362	CCH₂	vinylidene	¹A₁	C_2v
363	CCH₂	vinylidene	³B₂	C_2v
364	H₂CC^-	vinylidene anion
365	HCCH^-	acetylene anion
366	HCCH^-	acetylene anion
367	Si₂H₂	disilyne
368	Si₂H₂	disilyne
369	Si₂H₂	disilyne
370	Si₂H₂	disilyne
371	CH₃Li	methyl lithium	¹A₁	C_3v
372	CH₂BH	methyleneborane	¹A₁	C_2v
373	C₂H₃	vinyl	²A^'	C_s
374	C₂H₃^-	vinyl anion	¹A^'	C_s
375	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
376	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
377	C₂H₄	Ethylene	¹A_g	D_2h
378	C₂H₄^-	Ethylene anion	²B_2g	D_2h
379	C₂H₄^-	Ethylene anion	²A_g	C_2h
380	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
381	C₂H₄⁺	Ethylene cation	²B₃	D₂
382	CH₃CH	methylmethylene	³A^"	C_s
383	CH₂SiH₂	silaethylene	¹A₁	C_2v
384	Si₂H₄	Disilene
385	Si₂H₄	Disilene
386	Si₂H₄	Disilene
387	CH₃BH₂	methylborane	¹A^'	C_s
388	C₂H₅	Ethyl radical	²A^'	C_s
389	C₂H₅^-	Ethyl anion	¹A^'	C_s
390	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
391	C₂H₆	Ethane	¹A_1g	D_3d
392	C₂H₆	Ethane	¹A₁^'	D_3h
393	C₂H₆⁺	ethane cation	²B_g	C_2h
394	C₂H₆⁺	ethane cation	²A_g	C_i
395	CH₃SiH₃	methyl silane	¹A₁	C₃
396	Si₂H₆	disilane	¹E_u	D_3d
397	GeH₃CH₃	methyl germane	¹A₁	C_3v
398	C₂H₇⁺	Ethane, protonated	¹A	C₂
399	LiN	Lithium Nitride	³Σ	C_∞v
400	LiN	Lithium Nitride	¹Σ	C_∞v
401	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
402	LiP	Lithium monophosphide
403	LiP	Lithium monophosphide
404	BeN	Beryllium mononitride	⁴Σ	C_∞v
405	BeN	Beryllium mononitride	²Π	C_∞v
406	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
407	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
408	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
409	MgN	Magnesium Nitride
410	MgN	Magnesium Nitride
411	BN^-	boron nitride anion	²Σ	C_∞v
412	AlN^-	aluminum mononitride anion	²Σ	C_∞v
413	AlN⁺	aluminum mononitride cation	²Π	C_∞v
414	BP	Boron monophosphide	³Π	C_∞v
415	BP	Boron monophosphide	¹Σ	C_∞v
416	AlP	Aluminum monophosphide	³Σ	C_∞v
417	AlP	Aluminum monophosphide	³Π	C_∞v
418	AlP	Aluminum monophosphide	¹Σ	C_∞v
419	GaN	Gallium mononitride	³Π	C_∞v
420	GaN	Gallium mononitride	¹Σ	C_∞v
421	GaP	Gallium monophosphide	³Σ	C_∞v
422	GaP	Gallium monophosphide	¹Σ	C_∞v
423	GaAs	Gallium arsenide	³Π
424	GaAs	Gallium arsenide	¹Σ
425	BN	boron nitride	³Π	C_∞v
426	BN	boron nitride	¹Σ	C_∞v
427	BN⁺	boron nitride cation	²Π	C_∞v
428	AlN	Aluminum nitride	³Π_i	C_∞v
429	AlN	Aluminum nitride	¹Σ	C_∞v
430	CN	Cyano radical	²Σ	C_∞v
431	CN^-	cyanide anion	¹Σ	C_∞v
432	CN⁺	Cyano cation	¹Σ	C_∞v
433	CP	Carbon monophosphide	²Σ	C_∞v
434	CP^-	carbon monophosphide anion	¹Σ	C_∞v
435	CP⁺	carbon monophosphide cation	³Σ	C_∞v
436	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
437	SiN	Silicon nitride	²Σ	C_∞v
438	SiN^-	silicon mononitride anion	¹Σ	C_∞v
439	SiN⁺	silicon mononitride cation	³Π	C_∞v
440	SiP	Silicon monophosphide	²Π	C_∞v
441	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
442	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
443	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
444	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
445	N₂	Nitrogen diatomic
446	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
447	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
448	PN	Phosphorus mononitride	¹Σ	C_∞v
449	PN^-	phosphorus nitride anion	²Π	C_∞v
450	PN⁺	phosphorus nitride cation	²Π	C_∞v
451	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
452	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
453	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
454	AsN	Arsenic mononitride	¹Σ	C_∞v
455	AsP	Arsenic monophosphide	¹Σ	C_∞v
456	As₂	Arsenic diatomic	¹Σ_g	D_∞h
457	HNB	hydrogen nitrogen boron	²Σ	C_∞v
458	HNC	hydrogen isocyanide	¹Σ	C_∞v
459	HCN	Hydrogen cyanide	¹Σ	C_∞v
460	HCN^-	Hydrogen cyanide anion	²A^'	C_s
461	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
462	HNC⁺	hydrogen isocyanide cation
463	HCP	Phosphaethyne	¹Σ	C_∞v
464	HCP⁺	Phosphaethyne cation
465	NNH	Dinitrogen monohydride	²A^'	C_s
466	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
467	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
468	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
469	LiNH₂	lithium amide
470	HBNH	Boranimine	¹Σ	C_∞v
471	CNH₂	Aminomethylidyne radical	²B₂	C_2v
472	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
473	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
474	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
475	HCNH	methyleneazane	²A^'	CS cis
476	HCNH	methyleneazane	²A^'	CS trans
477	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
478	H₂NN	Isodiazene
479	N₂H₂	(E)-diazene	¹A_g	C_2h
480	N₂H₂	(Z)-Diazene	¹A₁	C_2v
481	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
482	CH₂NH	Methanimine	¹A^'	C_s
483	CH₂NH⁺	Methanimine cation
484	CHNH₂	aminomethylene
485	CHNH₂⁺	Aminocarbene cation
486	CH₂PH	Phosphaethene	¹A^'	C_s
487	BH₂NH₂	Boranamine
488	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
489	N₂H₄	Hydrazine	¹A	C₂
490	N₂H₄⁺	hydrazine cation	²A_G	C_2h
491	P₂H₄	Diphosphine	¹A	C₂
492	CH₃NH₂	methyl amine	¹A^'	C_s
493	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
494	CH₃PH₂	Methyl phosphine	¹A^'	C_s
495	SiH₃NH₂	Silane, amino
496	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
497	BH₃PH₃	borane phosphine
498	BH₃NH₃	borane ammonia	¹A₁	C_3v
499	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
500	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
501	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
502	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
503	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
504	N₂H₇⁺	ammonia ammonium dimer
505	LiO	lithium oxide	²Σ	C_∞v
506	LiO^-	lithium oxide anion	¹Σ	C_∞v
507	LiO^-	lithium oxide anion	³Σ	C_∞v
508	LiO⁺	lithium oxide cation	³Σ	C_∞v
509	LiO⁺	lithium oxide cation	¹Σ	C_∞v
510	LiS	Lithium monosulfide	²Π	C_∞v
511	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
512	NaO	sodium monoxide	²Σ	C_∞v
513	NaO^-	sodium oxide anion	¹Σ	C_∞v
514	NaO⁺	sodium oxide cation	³Σ	C_∞v
515	NaS	Sodium sulfide	²Π	C_∞v
516	LiSe	Lithium monoselenide
517	BeO	beryllium oxide	¹Σ	C_∞v
518	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
519	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
520	BeS	beryllium sulfide	¹Σ	C_∞v
521	MgO	magnesium oxide	¹Σ⁺	C_∞v
522	MgO^-	magnesium oxide anion	²Σ	C_∞v
523	MgO⁺	magnesium oxide cation	²Π	C_∞v
524	CaO	Calcium monoxide	¹Σ	C_∞v
525	MgS	magnesium sulfide	¹Σ	C_∞v
526	MgS^-	magnesium sulfide anion	²Σ	C_∞v
527	MgS⁺	magnesium sulfide cation	²Π	C_∞v
528	CaS	Calcium sulfide	¹Σ	C_∞v
529	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
530	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
531	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
532	BO	boron monoxide	²Σ	C_∞v
533	BO^-	boron monoxide anion	¹Σ	C_∞v
534	AlO	Aluminum monoxide	²Σ	C_∞v
535	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
536	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
537	BS	boron sulfide	²Σ	C_∞v
538	BS^-	boron monosulfide anion	¹Σ	C_∞v
539	BS⁺	boron monosulfide cation	¹Σ	C_∞v
540	AlS	Aluminum sulfide	²Σ	C_∞v
541	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
542	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
543	ScO	Scandium monoxide	²Σ	C_∞v
544	GaO	Gallium monoxide	²Σ	C_∞v
545	GaS	Gallium monosulfide
546	BO⁺	boron monoxide cation	¹Σ	C_∞v
547	CO	Carbon monoxide	¹Σ	C_∞v
548	CO	Carbon monoxide	³Π	C_∞v
549	CO^-	carbon monoxide anion	²Π	C_∞v
550	CO⁺	carbon monoxide cation	²Σ	C_∞v
551	CS	carbon monosulfide	¹Σ	C_∞v
552	CS^-	carbon monosulfide anion	²Π	C_∞v
553	CS⁺	carbon monosulfide cation	²Σ	C_∞v
554	SiO	Silicon monoxide	¹Σ	C_∞v
555	SiO^-	silicon monoxide anion	²Π	C_∞v
556	SiO⁺	silicon monoxide cation	²Σ	C_∞v
557	SiS	silicon monosulfide	¹Σ	C_∞v
558	SiS^-	silicon monosulfide anion	²Π	C_∞v
559	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
560	TiO	Titanium monoxide	³Δ	C_∞v
561	CSe	Carbon monoselenide	¹Σ	C_∞v
562	CSe^-	Carbon monoselenide anion	²Π	C_∞v
563	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
564	GeO	Germanium monoxide	¹Σ	C_∞v
565	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
566	GeS	Germanium monosulfide	¹Σ	C_∞v
567	SiSe	Silicon Monoselenide
568	SiSe⁺	Silicon Monoselenide cation
569	GeSe	Germanium monoselenide
570	NO	Nitric oxide	²Π	C_∞v
571	NO^-	nitric oxide anion	³Σ	C_∞v
572	NO^-	nitric oxide anion	¹Δ	C_∞v
573	NO⁺	nitric oxide cation	¹Σ	C_∞v
574	NS	Mononitrogen monosulfide	²Π	C_∞v
575	NS^-	nitrogen sulfide anion	³Σ	C_∞v
576	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
577	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
578	PO	Phosphorus monoxide	²Π	C_∞v
579	PO^-	phosphorus monoxide anion	³Σ	C_∞v
580	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
581	PS	phosphorus sulfide	²Σ	C_∞v
582	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
583	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
584	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
585	VO	Vanadium monoxide	⁴Σ^-
586	AsO	Arsenic monoxide	²Π	C_∞v
587	NSe	Nitrogen monoselenide	²Π	C_∞v
588	AsS	Arsenic monosulfide	²Π	C_∞v
589	PSe	Phosphorus monoselenide	²Π	C_∞v
590	AsSe	Arsenic monoselenide	²Π	C_∞v
591	O₂	Oxygen diatomic	³Σ_g	D_∞h
592	O₂	Oxygen diatomic	¹Δ_g	D_∞h
593	O₂^-	oxygen diatomic anion	²Π	D_∞h
594	O₂^--	dioxygen dianion
595	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
596	SO	Sulfur monoxide	³Σ	C_∞v
597	SO	Sulfur monoxide	¹Σ	C_∞v
598	SO^-	sulfur monoxide anion	²Π	C_∞v
599	SO⁺	sulfur monoxide cation	²Π	C_∞v
600	S₂	Sulfur diatomic	³Σ_g	D_∞h
601	S₂	Sulfur diatomic	¹Σ	D_∞h
602	S₂^-	sulfur diatomic anion	²Π	D_∞h
603	S₂⁺	sulfur diatomic cation	²Π	D_∞h
604	SeO	Selenium monoxide	³Σ	C_∞v
605	SeO	Selenium monoxide	¹?	C_∞v
606	SeO^-	selenium monoxide anion	²Π	C_∞v
607	SeO⁺	selenium monoxide cation	²Π	C_∞v
608	SeS	Selenium monosulfide	³Σ	C_∞v
609	SeS^-	selenium monosulfide anion	²Π	C_∞v
610	SeS⁺	selenium monosulfide cation	²Π	C_∞v
611	Se₂	Selenium diatomic	³Σ_g	D_∞h
612	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
613	Se₂^-	selenium diatomic anion	²Π	D_∞h
614	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
615	LiOH	lithium hydroxide	¹Σ	C_∞v
616	NaOH	sodium hydroxide	¹Σ	C_∞v
617	BeOH	beryllium monohydroxide	²A^'	C_s
618	BeOH	beryllium monohydroxide	²Σ	C_∞v
619	MgOH	magnesium hydroxide	²A^'	C_s
620	HBO	Boron hydride oxide	¹Σ	C_∞v
621	HBS	hydrogen boron sulfide	¹Σ	C_∞v
622	COH	Hydroxymethylidyne
623	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
624	HCO	Formyl radical	²A^'	C_s
625	HCO^-	formyl anion	¹A^'	C_s
626	HCO⁺	Formyl cation	¹Σ	C_∞v
627	HCS	Thioformyl radical	²A^'	C_s
628	HCS^-	Thioformyl anion	¹A^'	C_s
629	HCS⁺	Thioformyl cation	¹Σ	C_∞v
630	HNO	Nitrosyl hydride	¹A^'	C_s
631	HNO^-	Nitrosyl hydride anion	²A^"	C_s
632	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
633	NOH	Hydroxyimidogen	³A^"	C_s
634	NOH⁺	O-protonated nitric oxide	²A^'	C_s
635	HNS	Sulfur imide	¹A^'	C_s
636	HNS^-	Sulfur imide anion	²A	C_s
637	HO₂	Hydroperoxy radical	²A^"	C_s
638	HO₂^-	Hydroperoxy anion	¹A^'	C_s
639	HO₂⁺	Hydroperoxy cation	³A^"	C_s
640	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
641	HSO⁺	Sulfur Monoxide, S-protonated
642	SOH	Sulfur Hydroxide
643	SOH⁺	Sulfur Monoxide, protonated
644	HS₂	Thiosulfeno radical	²A^"	C_s
645	H₂CO	Formaldehyde	¹A₁	C_2v
646	H₂CO^-	formaldehyde anion	²A^'	C_s
647	H₂CO^-	formaldehyde anion
648	H₂CO⁺	formaldehyde cation	²B₂	C_2v
649	HOCH	hydroxycarbene	¹A^'	CS trans
650	HOCH	hydroxycarbene	¹A^'	CS cis
651	H₂CS	Thioformaldehyde	¹A₁	C_2v
652	H₂CS^-	thioformaldehyde anion
653	H₂CS^-	thioformaldehyde anion
654	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
655	H₂CSe	Selenoformaldehyde
656	H₂NO	nitroxide	²B₁	C_2v
657	H₂NO	nitroxide	²A^'	C_s
658	H₂O₂	Hydrogen peroxide	¹A	C₂
659	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
660	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
661	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
662	H₂OO	water oxide
663	HOSH	hydrogen thioperoxide
664	H₂S₂	Disulfane	¹A	C₂
665	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
666	H₂Se₂	hydrogen diselenide
667	CH₂OH	Hydroxymethyl radical	²A	C₁
668	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
669	CH₃O	Methoxy radical	²A^'	C₁
670	CH₃O^-	methoxy anion	¹A₁	C_3v
671	CH₃O⁺	Methoxy cation	³A₁	C_3v
672	CH₃S	thiomethoxy	²A^'	C_3v
673	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
674	NH₂OH	hydroxylamine	¹A^'	C_s
675	NH₂OH⁺	Hydroxylamine cation
676	NH₃O	Ammonia Oxide	¹A₁	C_3v
677	H₂POH	Phosphinous acid	¹A₁^'	CS trans
678	H₂POH	Phosphinous acid	¹A₁^'	CS cis
679	H₃PO	Phosphine oxide	¹A₁	C_3v
680	NH₂SH	Thiohydroxylamine
681	NH₂SH	Thiohydroxylamine
682	NH₃S	sulfidoazane
683	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
684	CH₃OH	Methyl alcohol	¹A^'	C_s
685	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
686	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
687	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
688	CH₃OH⁺	Methyl alcohol cation	²A	C₁
689	CH₃SH	Methanethiol	¹A^'	C_s
690	CH₃SH⁺	Methanethiol cation	²A^"	C_s
691	SiH₃OH	silanol
692	CH₃SeH	Methane selenol	¹A^'	C_s
693	NH₂OH₂⁺	protonated hydroxylamine
694	NH₃OH⁺	N-protonated hydroxylamine
695	H₂OH₂O	water dimer	¹A^'	C_s
696	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
697	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
698	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
699	LiF	lithium fluoride	¹Σ	C_∞v
700	LiCl	lithium chloride	¹Σ	C_∞v
701	LiCl^-	lithium chloride anion	²Σ	C_∞v
702	LiCl⁺	lithium chloride cation	²Π	C_∞v
703	NaF	sodium fluoride	¹Σ	C_∞v
704	NaF^-	sodium fluoride anion	²Σ	C_∞v
705	NaF⁺	sodium fluoride cation	²Σ	C_∞v
706	NaCl	Sodium Chloride	¹Σ	C_∞v
707	NaCl^-	sodium chloride anion	²Σ	C_∞v
708	NaCl⁺	sodium chloride cation	²Π	C_∞v
709	LiBr	Lithium Bromide	¹Σ	C_∞v
710	LiBr^-	lithium bromide anion	²Σ	C_∞v
711	LiBr⁺	lithium bromide cation	²Π	C_∞v
712	NaBr	Sodium Bromide	¹Σ	C_∞v
713	NaBr^-	sodium bromide anion	²Σ	C_∞v
714	NaBr⁺	sodium bromide cation	²Π	C_∞v
715	LiF^-	lithium fluoride anion	²Σ	C_∞v
716	LiF⁺	lithium fluoride cation	²Π	C_∞v
717	BeF	Beryllium monofluoride	²Σ	C_∞v
718	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
719	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
720	BeCl	beryllium monochloride	²Σ	C_∞v
721	MgF	Magnesium monofluoride	²Σ	C_∞v
722	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
723	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
724	MgCl	magnesium monochloride	²Σ	C_∞v
725	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
726	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
727	TiCl	Titanium Monochloride	⁴Σ	C_∞v
728	ZnF	Zinc monofluoride	²Σ	C_∞v
729	CaBr	Calcium monobromide
730	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
731	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
732	BF	Boron monofluoride	¹Σ	C_∞v
733	BF^-	Boron monofluoride anion	²Π	C_∞v
734	BF⁺	Boron monofluoride cation	²Σ	C_∞v
735	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
736	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
737	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
738	BCl	boron monochloride	¹Σ	C_∞v
739	BCl^-	boron monochloride anion	²Π	C_∞v
740	BCl⁺	boron monochloride cation	²Σ	C_∞v
741	AlCl	Aluminum monochloride	¹Σ	C_∞v
742	AlCl^-	aluminum monochloride anion	²Π	C_∞v
743	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
744	ScF	Scandium monofluoride	¹Σ	C_∞v
745	BBr	Boron monobromide	¹Σ	C_∞v
746	GaF	Gallium monofluoride	¹Σ	C_∞v
747	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
748	AlBr	Aluminum monobromide
749	GaCl	Gallium monochloride	¹Σ_G	C_∞v
750	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
751	GaBr	Gallium monobromide
752	CF	Fluoromethylidyne	²Π	C_∞v
753	CF^-	carbon monofluoride anion	³Σ	C_∞v
754	CF^-	carbon monofluoride anion	¹Σ	C_∞v
755	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
756	CCl	carbon monochloride	²Π	C_∞v
757	CCl^-	carbon monochloride anion	³Σ	C_∞v
758	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
759	SiF	silicon monofluoride	²Π	C_∞v
760	SiF^-	silicon monofluoride anion	³Σ	C_∞v
761	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
762	SiCl	Clorosilylidyne	²Π	C_∞v
763	SiCl^-	silicon monochloride anion	³Σ	C_∞v
764	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
765	CBr	Carbon monobromide	²Π	C_∞v
766	GeF	Germanium monofluoride	²Π	C_∞v
767	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
768	GeCl	Germanium monochloride	²Π	C_∞v
769	GeCl⁺	Germanium monochloride cation
770	SiBr	Silicon monobromide	²Π	C_∞v
771	SiBr⁺	Silicon monobromide cation
772	NF	nitrogen fluoride	³Σ	C_∞v
773	NF	nitrogen fluoride	¹Σ	C_∞v
774	NF^-	nitrogen monofluorine anion	²Π	C_∞v
775	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
776	NCl	nitrogen monochloride	³Σ	C_∞v
777	NCl	nitrogen monochloride	¹Σ	C_∞v
778	NCl^-	nitrogen monochloride anion	²Π	C_∞v
779	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
780	PF	phosphorus monofluoride	³Σ	C_∞v
781	PF	phosphorus monofluoride	¹Δ	C_∞v
782	PF^-	phosphorus monofluoride anion	²Π	C_∞v
783	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
784	PCl	phosphorus chloride	³Σ	C_∞v
785	PCl	phosphorus chloride	¹Σ	C_∞v
786	PCl^-	phosphorus monochloride anion	²Π	C_∞v
787	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
788	AsF	Arsenic monofluoride	³Σ	C_∞v
789	AsF	Arsenic monofluoride	¹Δ	C_∞v
790	NBr	nitrogen monobromide	³Σ^-	C_∞v
791	AsCl	Arsenic monochloride	³Σ	C_∞v
792	PBr	Phosphorus monobromide
793	FO	Oxygen monofluoride	²Π	C_∞v
794	FO^-	flourine oxide anion	¹Σ	C_∞v
795	FO⁺	fluorine monoxide cation	³Σ	C_∞v
796	ClO	Monochlorine monoxide	²Π	C_∞v
797	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
798	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
799	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
800	SF	Monosulfur monofluoride	²Π	C_∞v
801	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
802	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
803	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
804	SCl	sulfur monochloride	²Π	C_∞v
805	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
806	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
807	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
808	BrO	Bromine monoxide	²Π	C_∞v
809	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
810	BrO⁺	Bromine monoxide cation
811	SeF	Selenium monofluoride	²Π	C_∞v
812	SBr	Sulfur monobromide radical
813	SBr⁺	Sulfur monobromide cation
814	SeCl	Selenium monochloride	²Π	C_∞v
815	SeBr	Selenium monobromide
816	BrCl	Bromine monochloride	¹Σ	C_∞v
817	F₂	Fluorine diatomic	¹Σ_g	D_∞h
818	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
819	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
820	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
821	ClF⁺	clorine monofluoride cation	²Π	C_∞v
822	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
823	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
824	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
825	BrF	Bromine monofluoride	¹Σ	C_∞v
826	BrF^-	bromine fluoride anion	²Σ	C_∞v
827	BrF⁺	bromine fluoride cation	²Π	C_∞v
828	BrCl^-	bromine chloride anion	²Σ	C_∞v
829	BrCl⁺	bromine chloride cation	²Π	C_∞v
830	Br₂	Bromine diatomic	¹Σ_g	D_∞h
831	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
832	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
833	HCF	Fluoromethylene	¹A^'	C_s
834	HCF	Fluoromethylene	³A^"	C_s
835	HCCl	Chloromethylene	¹A^'	C_s
836	HCCl	Chloromethylene	³A^"	C_s
837	HSiF	fluorosilylene
838	HSiCl	Chlorosilylene
839	HSiBr	monobromosilylene
840	CHBr	bromomethylene	¹A^'	C_s
841	CHBr	bromomethylene	³A^"	C_s
842	HOF	Hypofluorous acid	¹A^'	C_s
843	DOCl	Hypochlorous acid-d	¹A^'	C_s
844	HOCl	hypochlorous acid	¹A^'	C_s
845	HOCl⁺	hypochlorous acid cation
846	HOBr	Hypobromous acid	¹A^'	C_s
847	HOBr⁺	Hypobromous acid cation	²A^"	C_s
848	F₂H⁺	Fluorine, protonated	¹A^'	C_s
849	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
850	ClFH⁺	Chlorine fluoride, F-protonated
851	FClH⁺	Chlorine fluoride, Cl-protonated
852	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
853	CH₂Br	bromomethyl radical	²A^'	C_s
854	CH₂Br	bromomethyl radical
855	CH₂F	fluoromethyl radical	²A	C_s
856	CH₂F⁺	fluoromethyl cation
857	CH₂Cl⁺	chloromethyl cation
858	CH₂Cl	chloromethyl radical	²A^'	C_s
859	CH₂Cl	chloromethyl radical	²B₁	C_2v
860	NH₂F	monofluoroamine	¹A^'	C_s
861	NH₂Cl	chloramine	¹A^'	C_s
862	CH₃F⁺	methyl fluoride cation
863	CD₃F	methylfluoride-d3	¹A₁	C_3v
864	CH₃F	Methyl fluoride	¹A₁	C_3v
865	CD₃Cl	methyl chloride d3	¹A₁	C_3v
866	CH₃Cl	Methyl chloride	¹A₁	C_3v
867	CH₃Cl⁺	Methyl chloride cation
868	SiH₃F	monofluorosilane	¹A₁	C_3v
869	SiH₃Cl	chlorosilane	¹A₁	C₁
870	CH₃Br	methyl bromide	¹A₁	C_3v
871	GeH₃F	monofluorogermane
872	GeH₃Cl	monochlorogermane
873	SiH₃Br	bromosilane	¹A₁	C_3v
874	NH₃Cl⁺	protonated monochloroammonia
875	CH₃ClH⁺	methyl chloride, protonated
876	NH₄Cl	Ammonium chloride
877	LiNe⁺	Lithium Neon cation
878	Ne₂	Neon diatomic	¹Σ_g	D_∞h
879	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
880	Ar₂	Argon diatomic	¹S_g	D_∞h
881	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
882	Li₃	Lithium trimer	²B₂	C_2v
883	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
884	C₃	carbon trimer	¹Σ_g	D_∞h
885	C₃	carbon trimer	¹A₁	C_2v
886	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
887	SiC₂	Silicon dicarbide
888	C₃H₃	cyclopropenyl radical	²A^'	C_s
889	C₃H₃	Propargyl radical	²B₁	C_s
890	C₃H₃^-	Propargyl anion	¹A^'	C_s
891	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
892	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
893	C₃H₄	cyclopropene	¹A₁	C_2v
894	CH₂CCH₂	allene	¹A₁	D_2d
895	CH₃CCH	propyne	¹A^'	C_3v
896	C₃H₅	Allyl radical	²A₂	C_2v
897	C₃H₅⁺	Allyl cation	¹A₁	C_2v
898	CH₃CHCH	1-propenyl radical	²A^'	C_s
899	C₃H₆	Cyclopropane	¹A₁^'	D_3h
900	CH₂CHCH₃	Propene	¹A^'	C_s
901	C₃H₇	n-Propyl radical	²A^"	C₁
902	C₃H₇⁺	cyclopropane, protonated
903	CH₃CHCH₃	Isopropyl radical	²A	C₂
904	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
905	C₃H₈	Propane	¹A₁	C_2v
906	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
907	Si₃H₈	trisilane
908	LiCN	lithium cyanide	¹Σ	C*V LiCN
909	LiCN	lithium cyanide	¹A^'	C_s
910	LiCN	lithium cyanide	¹Σ	C*V LiNC
911	NaCN	Sodium Cyanide	¹Σ	C_∞v
912	NaCN	Sodium Cyanide	¹A	C_s
913	NaCN	Sodium Cyanide	¹Σ	C_∞v
914	ZnCN	Zinc monocyanide	²Σ	C_∞v
915	ZnNC	Zinc isocyanide	²Σ	C_∞v
916	AlCN	Aluminum monocyanide
917	AlNC	Aluminum isocyanide
918	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
919	CNN	Diazocarbene
920	NCN	Cyanoimidogen	³Σ_g	D_∞h
921	NCN	Cyanoimidogen	¹Σ_g	D_∞h
922	N₃	azide radical	²Π_g	D_∞h
923	N₃^-	azide anion	¹Σ_G	D_∞h
924	N₃⁺	azide cation	³Σ_g	D_∞h
925	N₃⁺	azide cation	³Σ	C_∞v
926	HCCN	cyanomethylene	³A^"	C_s
927	HCCN	cyanomethylene	³Σ	C_∞v
928	HCCN	cyanomethylene
929	HN₃	hydrogen azide	¹A^'	C_s
930	HN₃⁺	Hydrazoic acid cation
931	HNCNH	diiminomethane	¹A	C₂
932	CH₂N₂	diazirine	¹A₁	C_2v
933	CH₂NN	diazomethane	¹A₁	C_2v
934	NH₂CN	cyanamide	¹A^'	C_s
935	NH₂CN	cyanamide	¹A₁	C_2v
936	HNNNH⁺	1,2-Triazadienium
937	NH₂NN⁺	hydrazoic acid, protonated
938	CH₃CN	Acetonitrile	¹A₁	C_3v
939	CH₃CN^-	acetonitrile anion	²E	C_3v
940	CH₃CN^-	acetonitrile anion	²A^'	C_s
941	CH₃CN⁺	Acetonitrile cation	²E	C_3v
942	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
943	CH₃NC	methyl isocyanide	¹A₁	C_3v
944	CHNCH₂	2H-Azirine
945	CHNHCH	1H-Azirine
946	H₂CCNH	Ethenimine
947	H₂CNCH	methyleneaminomethylene
948	HCCNH₂	Ethynamine
949	HCNCH₂⁺	2H-Azirine cation
950	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
951	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
952	NH₂CNH⁺	cyanamide, cn protonated
953	NH₃CN⁺	cyanamide, amine protonated
954	CH₂CHNH	vinylazine	²A^"	CS cis
955	CH₂CHNH	vinylazine	²A^"	CS trans
956	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
957	NHCHNH₂	aminomethanimine	¹A	C₁
958	C₂H₅N	Aziridine	¹A^'	C₁
959	CH₂CHNH₂	aminoethene	¹A	C₁
960	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
961	CH₃CHNH	ethanimine	¹A^'	CS NH up
962	CH₃CHNH	ethanimine	¹A^'	CS NH down
963	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
964	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
965	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
966	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
967	CH₃CH₂NH₂	Ethylamine
968	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
969	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
970	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
971	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
972	Li₂O	dilithium oxide	¹Σ_g	D_∞h
973	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
974	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
975	Li₂S	dilithium sulfide	¹A₁	C_2v
976	Na₂O	disodium monoxide	¹Σ_g	Linear
977	Na₂O	disodium monoxide	¹A₁	C_2v
978	Na₂S	Sodium sulfide
979	Na₂S	Sodium sulfide
980	LiO₂	Lithium dioxide
981	NaO₂	Sodium superoxide
982	CCO	Dicarbon monoxide	³Σ	C_∞v
983	CCO	Dicarbon monoxide	¹Π	C_∞v
984	CNO^-	fulminate	¹Σ	C_∞v
985	NCO	isocyanato radical	²Π	C_∞v
986	NCO^-	cyanate	¹Σ	C_∞v
987	SCN	thiocyanato radical	²Π	C_∞v
988	SCN^-	thiocyanide anion	¹Σ	C_∞v
989	BO₂	Boron dioxide	²A^'	D_∞h
990	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
991	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
992	N₂O	Nitrous oxide	¹Σ	C_∞v
993	N₂O^-	Nitrous oxide anion	²A^'	C_s
994	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
995	NNS	Nitrogen sulfide	¹Σ	C_∞v
996	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
997	CO₂	Carbon dioxide	¹Σ_g	D_∞h
998	CO₂^-	Carbon dioxide anion	²A₁	C_2v
999	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1000	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1001	OCS	Carbonyl sulfide	¹Σ	C_∞v
1002	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1003	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1004	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1005	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1006	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1007	TiO₂	Titanium dioxide	¹A₁	C_2v
1008	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1009	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1010	OCSe	Carbonyl selenide	¹Σ	C_∞v
1011	SCSe	Carbon sulfide selenide
1012	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1013	CSe₂	Carbon diselenide	¹A₁	D_∞h
1014	NO₂	Nitrogen dioxide	²A₁	C_2v
1015	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1016	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1017	NSO	sulfinyl amidogen
1018	PO₂	Phosphorus dioxide	²A₁	C_2v
1019	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1020	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1021	SNO	Nitrogen oxide sulfide
1022	AsO₂	Aresenic dioxide	²A₁	C_2v
1023	O₃	Ozone	¹A₁	C_s
1024	O₃^-	Ozone anion	²B₁	C_2v
1025	O₃⁺	Ozone cation	²A₁	C_2v
1026	SO₂	Sulfur dioxide	¹A₁	C_2v
1027	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1028	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1029	SSO	Disulfur monoxide	¹A^'	C_s
1030	S₃	Sulfur trimer	¹A₁	C_2v
1031	S₃	Sulfur trimer
1032	S₃^-	Sulfur trimer anion	²B₁	C_2v
1033	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1034	SeO₂	Selenium dioxide	¹A₁	C_2v
1035	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1036	HCCO	ketenyl radical	²Π	C_∞v
1037	HCCO	ketenyl radical	²A^"	C_s
1038	HCNO	fulminic acid	¹Σ	C_∞v
1039	HCNO	fulminic acid	¹A^'	C_s
1040	HNCO	Isocyanic acid	¹A^'	C_s
1041	HOCN	cyanic acid	¹A^'	C_s
1042	HNCS	Isothiocyanic acid
1043	HNCS	Isothiocyanic acid
1044	HSCN	thiocyanic acid	¹A^'	C_s
1045	HCO₂^-	formate anion	¹A₁	C_2v
1046	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1047	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1048	HCOO	formate neutral radical	²A^'	C_s
1049	HOCO	Hydrocarboxyl radical	¹A^'	cis
1050	HOCO	Hydrocarboxyl radical	¹A^'	trans
1051	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1052	HNO₂	Nitrous acid	¹A^'	C_s
1053	HNO₂⁺	nitrous acid cation	²A^'	C_s
1054	O₃H⁺	protonated ozone	¹A^'	C_s
1055	O₃H⁺	protonated ozone
1056	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1057	C₂H₂O	Oxirene	¹A₁	C_2v
1058	CH₂CO	Ketene	¹A₁	C_2v
1059	CH₂CO⁺	Ketene cation	²B₁	C_2v
1060	HCCOH	ethynol	¹A^'	C_s
1061	CH₂CS	Thioketene
1062	Be(OH)₂	Beryllium hydroxide
1063	Be(OH)₂	Beryllium hydroxide
1064	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1065	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1066	NH₂NO	Nitrosamide	¹A	C₁
1067	CH₂O₂	Dioxirane	¹A₁	C_2v
1068	H₂COO	Dioxymethyl radical	²A^'	C_s
1069	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1070	HCOOH	Formic acid	¹A^'	C_s
1071	HCOOH	Formic acid
1072	H₂O₃	Hydrogen trioxide	¹A	C₂
1073	HSSSH	trisulfane	¹A	C₂
1074	HSSSH	trisulfane	¹A^'	C_s
1075	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1076	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1077	BH₃CO	Borane carbonyl	¹A₁	C_3v
1078	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1079	CH₂CHO	Vinyloxy radical	²A^"	C_s
1080	CH₂COH⁺	ketene, protonated
1081	CH₃CO	Acetyl radical	²A^'	C_s
1082	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1083	CH₂NOH	formaldoxime	¹A^'	C_s
1084	CH₃NO	nitrosomethane	¹A^'	C_s
1085	CHONH₂	formamide	¹A^'	Planar
1086	CHONH₂	formamide	¹A	Non-Planar
1087	CNOH₃	1,2-oxaziridine	¹A	C₁
1088	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1089	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1090	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1091	CHSNH₂	thioformamide
1092	NHCHSH	Methanimidothioic acid
1093	CH₂OOH	CH2OOH radical	²A	C₁
1094	CH₃OO	methylperoxy radical	²A^"	C_s
1095	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1096	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1097	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1098	C₂H₄O⁺	ethylene oxide cation
1099	CH₂CHOH	ethenol	¹A^'	C_s
1100	CH₃CHO	Acetaldehyde	¹A^'	C_s
1101	CH₃CHO⁺	acetaldehyde cation
1102	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1103	C₂H₄S	Thiirane	¹A₁	C_2v
1104	CH₂CHSH	Ethenethiol
1105	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1106	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1107	NH₂CHOH⁺	Formamide, O-protonated
1108	CH₂(OH)₂	methanediol	¹A	C₂
1109	CH₃OOH	Methyl peroxide	¹A	C₁
1110	CH₃SSH	Hydrogen methyl disulfide
1111	HSCH₂SH	Methanedithiol
1112	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1113	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1114	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1115	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1116	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1117	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1118	CH₃OCH₂	methoxymethyl radical	²A	C₁
1119	NH₂CH₂OH	aminomethanol
1120	CH₃CH₂OH	Ethanol	¹A^'	C_s
1121	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1122	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1123	CH₃CH₂SH	ethanethiol	¹A	C₁
1124	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1125	CH₃SCH₃⁺	dimethyl sulfide cation
1126	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1127	CuF₂	Copper difluoride	²Π_g	D_∞h
1128	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1129	FCN	Cyanogen fluoride	¹Σ	C_∞v
1130	ClCN	chlorocyanogen	¹Σ	C_∞v
1131	BrCN	Cyanogen bromide	¹Σ	C_∞v
1132	FBO	Boron monofluoride monoxide
1133	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1134	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1135	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1136	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1137	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1138	BeBr₂	Beryllium bromide
1139	CaBr₂	Calcium dibromide
1140	FCO	Carbonyl fluoride	²A^'	C_s
1141	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1142	ClCO	carbonyl monochloride	²A^'	C_s
1143	BF₂	Boron difluoride radical	²A₁	C_2v
1144	FNO	Nitrosyl fluoride	¹A^'	C_s
1145	ClNO	Nitrosyl chloride	¹A^'	C_s
1146	FNS	Thionitrosyl fluoride	¹A^'	C_s
1147	FSN	Thiazyl fluoride	¹A^'	C_s
1148	OPCl	Phosphorus oxychloride
1149	BrNO	Nitrosyl bromide	¹A^'	C_s
1150	CF₂	Difluoromethylene	¹A₁	D_∞h
1151	CF₂	Difluoromethylene	³B₁	C_2v
1152	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1153	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1154	CFCl	chlorofluoromethylene	¹A^'	C_s
1155	SiF₂	Silicon difluoride	¹A₁	C_2v
1156	SiF₂	Silicon difluoride	³B₁	C_2v
1157	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1158	CCl₂	dichloromethylene	¹A₁	C_2v
1159	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1160	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1161	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1162	GeF₂	Germanium difluoride	¹A₁	C_2v
1163	GeCl₂	Germanium dichloride	¹A₁	C_2v
1164	CBr₂	dibromomethylene	¹A₁	C_2v
1165	CBr₂	dibromomethylene	³B₁	C_2v
1166	FOO	Dioxygen monofluoride radical	²A^"	C_s
1167	FOO⁺	Fluorine dioxide cation
1168	ClOO	chloroperoxy radical	²A^"	C_s
1169	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1170	OClO	Chlorine dioxide	²B₁	D_∞h
1171	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1172	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1173	ClSO	Sulfur chloride oxide	²A^"	C_s
1174	ClS₂	Sulfur chloride	²A^"	C_s
1175	BrOO	Bromine dioxide
1176	OBrO	Bromine dioxide radical	²B₁	C_2v
1177	NF₂	Difluoroamino radical	²B₁	C_2v
1178	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1179	PF₂	Phosphorus difluoride
1180	PF₂⁺	Phosphorus difluoride cation
1181	FClO	chlorosyl fluoride	¹A^'	C_s
1182	F₂O	Difluorine monoxide	¹A₁	C_2v
1183	ClOF	Chlorine hypofluorite	¹A^'	C_s
1184	SF₂	sulfur difluoride	¹A₁	C_2v
1185	SF₂^-	sulfur difluoride anion	²A^'	C_s
1186	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1187	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1188	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1189	SCl₂	Sulfur dichloride	¹A₁	C_2v
1190	SeF₂	Selenium difluoride
1191	BrOCl	Bromine hypochlorite	¹A^'	C_s
1192	SeCl₂	Selenium Dichloride
1193	SBr₂	Sulfur dibromide
1194	SeBr₂	Selenium dibromide
1195	BrOBr	Bromine oxide	¹A₁	C_2v
1196	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1197	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1198	Br₃^-	tribromide anion
1199	SFCl	Sulfur chloride fluoride
1200	HCCF	Fluoroacetylene	¹Σ	C_∞v
1201	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1202	HCCCl	Chloroacetylene	¹Σ	C_∞v
1203	HCCBr	bromoacetylene	¹Σ	C_∞v
1204	HFCO	formyl fluoride	¹A^'	C_s
1205	HFCO⁺	formyl fluoride cation	²A^'	C_s
1206	COHCl	Formyl chloride	¹A^'	C_s
1207	COHBr	Formyl bromide	¹A^'	C_s
1208	BHF₂	Difluoroborane	¹A₁	C_2v
1209	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1210	CHCl₂	dichloromethyl radical	²B₁	C_2v
1211	CHCl₂	dichloromethyl radical	²A^'	C_s
1212	CHF₂	difluoromethyl radical	²A	C_s
1213	CHF₂⁺	difluoromethyl cation
1214	CHFCl	Chlorofluoromethyl radical
1215	CHFCl⁺	Chlorofluoromethyl cation
1216	CHCl₂⁺	dichloromethyl cation
1217	CHBr₂	dibromomethyl radical
1218	HOClO	Chlorous acid	¹A	C₁
1219	NHF₂	difluoramine
1220	NHCl₂	dichloroamine
1221	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1222	CH₂FCl	fluorochloromethane	¹A^'	C_s
1223	SiH₂F₂	difluorosilane
1224	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1225	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1226	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1227	CH₂Br₂	dibromomethane	¹A₁	C_2v
1228	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1229	CH₃MgBr	Methyl Magnesium Bromide
1230	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1231	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1232	C₂H₃Br	vinyl bromide	¹A^'	C_s
1233	CH₂FOH	fluoromethanol
1234	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1235	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1236	CHClCH₃	1-chloroethyl radical	²A	C₁
1237	C₂H₅F	fluoroethane	¹A^'	C_s
1238	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1239	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1240	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1241	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1242	C₄	Carbon tetramer	³Σ_g	D_∞h
1243	C₄	Carbon tetramer
1244	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1245	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1246	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1247	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1248	C₄H₄	Tetrahedrane
1249	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1250	C₄H₆	1-Methylcyclopropene	¹A	C₁
1251	C₄H₆	Cyclobutene	¹A₁	C_2v
1252	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1253	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1254	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1255	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1256	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1257	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1258	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1259	C₄H₈	methylcyclopropane	¹A^'	C_s
1260	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1261	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1262	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1263	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1264	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1265	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1266	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1267	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1268	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1269	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1270	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1271	Li₃N	trilithium nitride	¹A^'	D_3h
1272	Li₃N	trilithium nitride	¹A₁	C_3v
1273	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1274	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1275	P₄	Phosphorus tetramer	¹A₁	T_d
1276	As₄	Arsenic tetramer	¹A₁	T_d
1277	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1278	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1279	H₂CNCN	cyanamide, methylene
1280	HNCCNH	Ethenediimine
1281	C₃H₃N	acrylonitrile	¹A^'	C_s
1282	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1283	CH₃N₃	methyl azide	¹A^'	C_s
1284	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1285	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1286	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1287	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1288	CH₅N₃	Guanidine	¹A	C₁
1289	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1290	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1291	H₂NCHCHNH₂	diaminoethylene
1292	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1293	CH₆N₃⁺	guanidinium	¹A₁	D₃
1294	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1295	CH₇N₃	triaminomethane
1296	C₄H₈	cyclobutane	¹A₁	D_2d
1297	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1298	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1299	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1300	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1301	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1302	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1303	N(SiH₃)₃	trisilylamine
1304	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1305	(CH₃)₃NH⁺	protonated trimethyl amine
1306	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1307	Na₂O₂	disodium dioxide
1308	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1309	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1310	ONNO	NO dimer	¹A_g	trans C2H
1311	ONNO	NO dimer	¹A₁	cis C2V
1312	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1313	CO₃^--	carbonate	¹A₁^'	D_3h
1314	CS₃^--	Carbonotrithioate
1315	NO₃	Nitrogen trioxide	²B₂	one short, two long
1316	NO₃^-	nitrate anion	¹A₁^'	D_3h
1317	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1318	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1319	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1320	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1321	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1322	SO₃^--	Sulfate dianion
1323	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1324	SeO₃	selenium trioxide	¹A₁^'	D_3h
1325	S₄	Sulfur tetramer
1326	S₄	Sulfur tetramer
1327	S₄	Sulfur tetramer
1328	HCO₃^-	bicarbonate anion
1329	HNO₃	Nitric acid	¹A^'	C_s
1330	HSO₃	Hydroxysulfonyl radical	²A	C₁
1331	NH₂NO₂	nitramide	¹A^'	C_s
1332	C₃H₂O	Propadienal
1333	C₃H₂O	Propadienal
1334	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1335	H₂CO₃	Carbonic acid	¹A₁	C_2v
1336	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1337	H₂SO₃	Sulfurous acid	¹A^'	C_s
1338	C₂H₃NO	Nitrosoethylene
1339	CH₃NCO	methylisocyante
1340	HOCH₂CN	cyanomethanol
1341	CH₃COO^-	acetate anion	¹A^'	eclipsed
1342	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1343	CH₃ONO	Methyl nitrite	¹A^'	C₁
1344	NH₂COOH	Carbamic acid	¹A^'	C_s
1345	NH₂COOH	Carbamic acid	¹A	C₁
1346	H₃BO₃	Boric acid	¹A^'	C_3h
1347	H₃AlO₃	Aluminum hydroxide
1348	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1349	C₃H₄O	allenol	¹A^'	C_s
1350	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1351	CH₂CHCHO	Acrolein	¹A^'	C_s
1352	CH₂CHCHO	Acrolein
1353	NH₂CONH₂	Urea	¹A	C₂
1354	NH₂CONH₂	Urea	¹A^'	C_s
1355	NH₂CONH₂	Urea	¹A₁	C_2v
1356	NH₂CSNH₂	Thiourea	¹A	C₂
1357	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1358	CH₃COOH	Acetic acid	¹A^'	C_s
1359	CH₃OCHO	methyl formate	¹A^'	C_s
1360	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1361	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1362	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1363	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1364	CH₂C(OH)NH₂	1-amino vinyl alchohol
1365	CH₃C(OH)=NH	Ethaninidic acid
1366	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1367	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1368	CH₃CONH₂	Acetamide	¹A^'	C₁
1369	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1370	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1371	CH₃CSNH₂	Ethanethioamide
1372	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1373	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1374	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1375	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1376	C₃H₅OH	Cyclopropanol	¹A	C₁
1377	C₃H₆O	2-Propen-1-ol	¹A	C₁
1378	C₃H₆O	Acetone enol	¹A^'	C_s
1379	C₃H₆O	Oxetane	¹A₁	C_2v
1380	C₃H₆O	Oxetane	¹A^'	C_s
1381	C₃H₆O	Propylene oxide	¹A	C₁
1382	CH₃CH₂CHO	Propanal	¹A^'	C_s
1383	CH₃COCH₃	Acetone	¹A₁	C_2v
1384	CH₃COCH₃^-	acetone anion	²A^'	C_s
1385	C₃H₆S	Thietane	¹A^'	C_s
1386	C₃H₆S	Thiirane, methyl-	¹A	C₁
1387	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1388	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1389	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1390	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1391	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1392	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1393	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1394	C₃H₇OH	1-Propanol	¹A^'	C_s
1395	C₃H₇OH	1-Propanol
1396	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1397	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1398	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1399	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1400	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1401	Li₂F₂	Lithium fluoride dimer
1402	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1403	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1404	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1405	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1406	FNO₂	Nitryl fluoride	¹A₁	C_2v
1407	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1408	ClNO₂	Nitryl chloride	¹A₁	C_2v
1409	ClONO	chlorine nitrite	¹A^'	CS cis
1410	BrONO	Bromine nitrite	¹A^'	CS trans
1411	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1412	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1413	CF₂O	Carbonic difluoride	¹A₁	C_2v
1414	CF₂O⁺	Carbonic difluoride cation
1415	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1416	CCl₂O	Phosgene	¹A₁	C_2v
1417	Cl₂CS	Thiophosgene	¹A₁	C_2v
1418	COBr₂	Carbonic dibromide	¹A₁	C_2v
1419	BF₃	Borane, trifluoro-	¹A^'	D_3h
1420	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1421	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1422	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1423	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1424	BF₃⁺	boron trifluoride cation
1425	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1426	BClF₂	Chlorodifluoroborane
1427	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1428	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1429	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1430	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1431	BCl₃⁺	Boron Trichloride cation
1432	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1433	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1434	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1435	BBr₃	Boron tribromide	¹A₁^'	D_3h
1436	ClO₃^-	chlorate anion	¹A₁	C_3v
1437	CF₃	Trifluoromethyl radical	²A₁	C_3v
1438	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1439	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1440	CF₂Cl	difluorochloromethyl radical
1441	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1442	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1443	CFCl₂	dichlorofluoromethyl radical
1444	CCl₃	Trichloromethyl radical	²A₁	C₃
1445	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1446	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1447	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1448	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1449	CBr₃	tribromomethyl radical
1450	FOOF	Perfluoroperoxide	¹A	C₂
1451	ClO₂F	Chloryl fluoride	¹A^'	C_s
1452	F₂SO	Thionyl Fluoride	¹A^'	C_s
1453	ClOOCl	Dichlorine dioxide	¹A	C₂
1454	FSSF	Difluorodisulfane	¹A	C₂
1455	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1456	SOCl₂	thionyl chloride	¹A^'	C_s
1457	SSCl₂	Thiothionyl chloride
1458	SeOCl₂	selenium oxychloride	¹A^'	C_s
1459	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1460	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1461	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1462	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1463	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1464	NCl₃	nitrogen trichloride	¹A₁	C_3v
1465	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1466	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1467	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1468	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1469	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1470	ClSSCl	Disulfur dichloride	¹A	C₂
1471	SF₃	Sulfur trifluoride	²A^'	C_s
1472	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1473	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1474	BrF₃	Bromine trifluoride	¹A₁	C_2v
1475	HClO₃	Chloric Acid	¹A^'	C_s
1476	HClO₃	Chloric Acid	¹A	C₁
1477	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1478	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1479	SiHF₃	trifluorosilane
1480	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1481	CDCl₃	trichloromethane-d	¹A₁	C_3v
1482	CHCl₃	Chloroform	¹A₁	C_3v
1483	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1484	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1485	CHFClBr	fluorochlorobromomethane	¹A	C₁
1486	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1487	CHBr₂F	dibromofluoromethane
1488	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1489	CHBr₃	bromoform	¹A₁	C_3v
1490	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1491	AsF₃H⁺	Arsenic trifluoride, protonated
1492	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1493	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1494	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1495	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1496	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1497	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1498	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1499	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1500	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1501	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1502	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1503	CH₃COF	Acetyl fluoride	¹A^'	NULL
1504	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1505	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1506	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1507	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1508	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1509	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1510	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1511	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1512	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1513	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1514	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1515	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1516	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1517	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1518	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1519	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1520	CH₂CHCH₂F	Allyl Fluoride
1521	CH₂CHCH₂F	Allyl Fluoride
1522	CH₃CHCHF	trans-1-Fluoro-1-propene
1523	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1524	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1525	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1526	CH₂FCH₂OH	2-fluoroethanol
1527	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1528	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1529	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1530	CH₂FCH₂CH₃	1-Fluoropropane
1531	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1532	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1533	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1534	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1535	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1536	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1537	B₅H₉	pentaborane9
1538	C₅H₄	pentatetraene
1539	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1540	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1541	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1542	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1543	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1544	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1545	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1546	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1547	C₅H₆	Propellane	¹A₁	D_3h
1548	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1549	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1550	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1551	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1552	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1553	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1554	C₅H₈	1,4-Pentadiene	¹A	C₂
1555	C₅H₈	1-pentyne	¹A^'	C_s
1556	C₅H₈	2,3-Pentadiene	¹A	C₁
1557	C₅H₈	Bicyclo[1.1.1]pentane
1558	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1559	C₅H₈	Cyclopentene	¹A^'	C_s
1560	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1561	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1562	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1563	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1564	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1565	C₅H₁₀	Cyclopentane	¹A	C₁
1566	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1567	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1568	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1569	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1570	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1571	C₅H₁₂	Pentane	¹A₁	C_2v
1572	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1573	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1574	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1575	C₃H₂N₂	Malononitrile	¹A₁	C_s
1576	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1577	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1578	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1579	C₄H₄N	pyrrolide radical	²A₂	C_2v
1580	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1581	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1582	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1583	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1584	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1585	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1586	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1587	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1588	C₄H₅N	Pyrrole	¹A₁	C_2v
1589	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1590	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1591	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1592	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1593	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1594	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1595	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1596	C₅H₈	Spiropentane	¹A₁	D_2d
1597	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1598	C₄H₉N	Pyrrolidine	¹A^'	C_s
1599	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1600	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1601	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1602	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1603	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1604	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1605	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1606	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1607	C₃O₂	Carbon suboxide	¹A₁	C_2v
1608	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1609	B₂O₃	diboron trioxide
1610	B₂O₃	diboron trioxide
1611	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1612	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1613	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1614	PO₄^---	phosphate	¹A₁	T_d
1615	SO₄^--	sulfate	¹A₁	T_d
1616	HOONO₂	peroxy nitric acid	¹A	C₁
1617	HSO₄^-	bisulfate anion	¹A^'	C_s
1618	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1619	CHOCOOH	oxo acetic acid	¹A^'	C_s
1620	CHOOCHO	diformyl ether
1621	H₂SO₄	Sulfuric acid	¹A	C₁
1622	H₂SeO₄	Selenic acid	¹A	C₂
1623	C₃H₃NO	Isoxazole	¹A^'	C_s
1624	C₃H₃NO	Oxazole	¹A^'	C_s
1625	C₃H₃NS	Thiazole
1626	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1627	H₃PO₄	Phosphoric Acid	¹A	C₃
1628	C₄H₄O	Furan	¹A₁	C₂
1629	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1630	C₄H₄S	Thiophene	¹A₁	C_2v
1631	C₄H₄Se	selenophene
1632	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1633	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1634	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1635	C₃H₄O₂	propanedial	¹A	C₁
1636	C₃H₄O₂	propenalol	¹A^'	C_s
1637	HOCHCCHOH	allenediol	¹A	C₂
1638	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1639	C₂H₄O₃	trioxolane124	¹A	C₂
1640	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1641	CH₂CHCONH₂	Acrylamide	¹A	C_s
1642	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1643	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1644	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1645	H₂NCH₂COOH	Glycine	¹A^'	C_s
1646	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1647	C₄H₆O	cis-2-butenal	¹A	C_s
1648	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1649	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1650	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1651	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1652	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1653	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1654	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1655	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1656	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1657	CH₂CHSCHCH₂	Divinyl sulfide
1658	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1659	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1660	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1661	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1662	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1663	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1664	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1665	C₃H₇NO	dimethylformamide	¹A^'	C_s
1666	C₃H₇NO	Propanamide	¹A^'	C₁
1667	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1668	C₄H₈O	Cyclobutanol	¹A^'	C₁
1669	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1670	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1671	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1672	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1673	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1674	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1675	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1676	C₃H₈O₂	Propylene glycol	¹A	C₁
1677	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1678	C₄H₁₀O	1-Butanol	¹A^'	C_s
1679	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1680	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1681	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1682	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1683	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1684	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1685	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1686	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1687	C₄H₉SH	1-Butanethiol
1688	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1689	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1690	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1691	FNO₃	Fluorine nitrate	¹A^'	C_s
1692	ClONO₂	Chlorine nitrate	¹A^'	C_s
1693	BrONO₂	Bromine nitrate	¹A^'	C_s
1694	ClO₄^-	perchlorate anion	¹A₁	T_d
1695	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1696	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1697	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1698	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1699	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1700	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1701	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1702	CF₄	Carbon tetrafluoride	¹A₁	T_d
1703	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1704	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1705	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1706	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1707	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1708	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1709	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1710	CCl₄	Carbon tetrachloride	¹A₁	T_d
1711	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1712	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1713	CBrCl₂F	bromodichlorofluoromethane
1714	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1715	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1716	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1717	CBr₂ClF	dibromochlorofluoromethane
1718	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1719	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1720	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1721	CBr₄	Carbon tetrabromide	¹A₁	T_d
1722	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1723	GeBr₄	Germanium tetrabromide
1724	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1725	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1726	SeF₄	Selenium tetrafluoride
1727	SCl₄	Sulfur tetrachloride
1728	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1729	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1730	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1731	HClO₄	perchloric acid	¹A	C_s
1732	HSO₃F	Fluorosulfonic acid	¹A	C₁
1733	CF₃OH	trifluoromethanol	¹A^'	C_s
1734	CH₂ClCCCl	1,3-dichloropropyne
1735	CHCl₂CCH	3,3-dichloropropyne
1736	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1737	CHCl₂CHO	dichloroacetaldehyde
1738	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1739	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1740	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1741	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1742	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1743	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1744	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1745	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1746	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1747	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1748	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1749	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1750	CH₂FCH₂CH₂F	1,3-difluoropropane
1751	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1752	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1753	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1754	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1755	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1756	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1757	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1758	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1759	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1760	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1761	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1762	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1763	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1764	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1765	C₂H₂N₂O	Furazan
1766	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1767	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1768	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1769	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1770	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1771	C₆H₄	Benzyne	¹A₁	C_2v
1772	C₆H₅	phenyl	²A₁	C_2v
1773	C₆H₅^-	phenyl anion	¹A₁	C_2v
1774	C₆H₆	Prismane
1775	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1776	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1777	C₆H₆	Benzene	¹A_1g	D_6h
1778	C₆H₆	Benzvalene	¹A₁	C_2v
1779	C₆H₆	Dewar Benzene
1780	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1781	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1782	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1783	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1784	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1785	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1786	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1787	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1788	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1789	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1790	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1791	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1792	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1793	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1794	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1795	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1796	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1797	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1798	C₆H₁₀	1-Hexyne	¹A^'	C_s
1799	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1800	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1801	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1802	C₆H₁₀	2-Hexyne	¹A^'	C₁
1803	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1804	C₆H₁₀	cyclohexene	¹A	C₂
1805	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1806	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1807	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1808	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1809	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1810	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1811	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1812	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1813	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1814	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1815	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1816	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1817	C₆H₁₂	3-methylenepentane	¹A	C₁
1818	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1819	C₆H₁₂	Cyclohexane	¹A	twist boat
1820	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1821	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1822	C₆H₁₂	hex-1-ene	¹A^'	C_s
1823	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1824	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1825	C₆H₁₄	Hexane	¹A_g	C_2h
1826	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1827	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1828	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1829	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1830	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1831	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1832	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1833	CH₃N₅	5-Aminotetrazole	¹A	C₁
1834	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1835	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1836	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1837	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1838	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1839	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1840	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1841	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1842	C₅H₅N	Pyridine	¹A₁	C_2v
1843	B₃N₃H₆	borazine	¹A₁^'	D_3h
1844	C₆H₆	Fulvene	¹A₁	C_2v
1845	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1846	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1847	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1848	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1849	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1850	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1851	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1852	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1853	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1854	C₅H₉N	Pentanenitrile	¹A^'	C_s
1855	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1856	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1857	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1858	C₅H₁₁N	Piperidine	¹A^'	NH axial
1859	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1860	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1861	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1862	C₂O₄^--	oxalate anion	¹A₁	D_2d
1863	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1864	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1865	C₃H₂O₃	vinylene carbonate
1866	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1867	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1868	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1869	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1870	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1871	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1872	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1873	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1874	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1875	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1876	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1877	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1878	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1879	C₄H₅NS	4-Methylthiazole	¹A	C₁
1880	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1881	C₅H₆O	2H-Pyran
1882	C₅H₆O	2-methylfuran	¹A^'	C_s
1883	C₅H₆O	3-Methylfuran	¹A^'	C_s
1884	C₅H₆O	Pentadienal
1885	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1886	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1887	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1888	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1889	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1890	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1891	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1892	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1893	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1894	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1895	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1896	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1897	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1898	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1899	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1900	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1901	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1902	C₄H₇NO	Methacrylamide	¹A	C₁
1903	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1904	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1905	C₃H₇ONO	Propyl nitrite	¹A	C₁
1906	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1907	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1908	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1909	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1910	NH₂COOC₂H₅	Urethane	¹A	C₁
1911	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1912	C₅H₈O	Cyclopentanone	¹A	C₂
1913	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1914	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1915	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1916	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1917	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1918	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1919	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1920	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1921	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1922	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1923	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1924	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1925	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1926	C₄H₉NO	Butanamide	¹A	C₁
1927	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1928	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1929	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1930	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1931	C₅H₁₀O	2-Pentanone	¹A	C₁
1932	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1933	C₅H₁₀O	Cyclopentanol	¹A	C₁
1934	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1935	C₅H₁₀O	Pentanal	¹A^'	C₁
1936	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1937	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1938	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1939	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1940	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1941	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1942	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1943	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1944	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1945	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1946	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1947	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1948	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1949	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1950	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1951	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1952	C₅H₁₂O	2-Pentanol	¹A	C₁
1953	C₅H₁₂O	3-Pentanol	¹A	C₁
1954	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1955	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1956	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1957	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1958	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1959	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1960	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1961	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1962	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1963	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1964	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1965	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1966	C₄F₂	difluorobutadiyne
1967	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1968	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1969	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
1970	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1971	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1972	C₂ClF₃	Ethene, chlorotrifluoro-
1973	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1974	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1975	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1976	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1977	C₂Br₄	tetrabromoethene
1978	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1979	SiF₅^-	silicon pentafluoride anion
1980	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1981	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1982	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1983	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1984	SF₅	Sulfur pentafluoride	²A₁	C_4v
1985	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1986	BrF₅	bromine pentafluoride	¹A₁	C_4v
1987	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1988	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1989	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1990	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1991	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1992	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1993	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1994	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1995	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1996	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1997	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1998	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1999	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2000	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2001	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2002	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2003	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2004	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2005	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2006	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2007	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2008	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2009	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2010	C₄H₈O₂	Butanoic acid	¹A	C₁
2011	C₆H₅CH₂	benzyl radical	²B₁	C_s
2012	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2013	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2014	C₆H₅CH₃	toluene	¹A^'	C_s
2015	C₇H₈	Norbornadiene	¹A₁	C_2v
2016	C₇H₁₂	Norbornane	¹A₁	C_2v
2017	C₇H₁₄	cycloheptane	¹A	C₂
2018	C₇H₁₆	2-methylhexane	¹A	C₁
2019	C₇H₁₆	3-methylhexane	¹A	C₁
2020	C₇H₁₆	heptane	¹A₁	C_2v
2021	CH(CN)₃	tricyanomethane
2022	HN=C=C(CN)₂	Dicyanoketenimine
2023	C₆H₅NH₂	aniline	¹A^'	C_s
2024	C₆H₁₃N	cyclohexanamine	¹A	C₁
2025	C₆H₁₅N	triethylamine	¹A	C₃
2026	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2027	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2028	C₅H₄O₂	furfural	¹A^'	OCCO cis
2029	C₅H₄O₂	furfural	¹A^'	OCCO trans
2030	C₆H₅OH	phenol	¹A^'	C_s
2031	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2032	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2033	C₅H₈O₂	Acetylacetone	¹A	C₂
2034	C₇H₁₀	Norbornene
2035	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2036	C₆H₁₂O	Oxepane
2037	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2038	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2039	F₂CCCF₂	tetrafluoroallene
2040	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2041	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2042	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2043	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2044	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2045	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2046	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2047	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2048	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2049	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2050	C₆H₅Br	bromobenzene	¹A₁	C_2v
2051	C₈H₆	Calicene	¹A₁	C_2v
2052	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2053	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2054	C₈H₆	Pentalene	¹A_g	C_2h
2055	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2056	C₈H₈	cubane	¹A_1G	O_h
2057	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2058	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2059	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2060	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2061	C₈H₁₆	cyclooctane	¹A₁	D_4d
2062	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2063	C₈H₁₈	Octane	¹A_G	C_2h
2064	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2065	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2066	S₄N₄	Tetrasulfur tetranitride
2067	S₈	Octasulfur	¹A₁	D_4d
2068	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2069	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2070	C₆H₅OCH₃	Anisole	¹A^'	C_s
2071	C₅H₉NO₂	Proline	¹A	C₁
2072	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2073	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2074	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2075	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2076	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2077	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2078	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2079	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2080	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2081	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2082	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2083	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2084	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2085	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2086	C₆H₄Cl₂	1,4-dichlorobenzene
2087	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2088	C₉H₈	Indene	¹A^'	C_s
2089	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2090	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2091	C₉H₂₀	Nonane	¹A₁	C_2v
2092	C(CN)₄	tetracyanomethane	¹A₁	T_d
2093	C₅H₄N₄	purine	¹A	C_s
2094	C₈H₇N	Indole	¹A^'	C_s
2095	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2096	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2097	C₆H₅COOH	benzoic acid	¹A^'	C_s
2098	CH₃COC₆H₅	acetophenone	¹A	C₁
2099	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2100	C₃F₆	hexafluoropropene
2101	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2102	C₈H₁₈O	1-Octanol
2103	C₁₀H₈	Azulene	¹A₁	C_2v
2104	C₁₀H₈	naphthalene	¹A_g	D_2h
2105	C₁₀H₁₀	bullvalene
2106	C₁₀H₁₆	adamantane	¹A₁	T_d
2107	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2108	C₁₀H₂₂	Decane	¹A_G	C_2h
2109	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2110	C₄F₆	perfluorobutadiene	¹A	C₂
2111	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2112	C₃F₈	perfluoropropane	¹A₁	C_2v
2113	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2114	C₁₂H₈	biphenylene	¹A_g	D_2h
2115	C₁₂H₁₀	biphenyl	¹A	D₂
2116	C₁₂H₁₀	Heptalene	¹A	C₂
2117	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2118	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2119	S₂F₁₀	disulphur decafluoride
2120	C₁₃H₁₀	Fluorene
2121	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2122	C₁₄H₁₄	Bibenzyl	¹A	C₂
2123	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2124	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2125	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2126	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2127	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2128	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Ca^-	Calcium atom anion	ca-
15	Ca⁺	Calcium atom cation	ca+
16	Zn	Zinc atom	zn
17	Zn^-	Zinc atom anion	zn-
18	Zn⁺	Zinc atom cation	zn+
19	ZnH	Zinc monohydride	znh
20	CaH₂	Calcium Hydride	cah2
21	ZnH₂	Zinc hydride	znh2
22	Ti	Titanium atom	ti
23	Ti^-	Titanium atom anion	ti-
24	Ti⁺	Titanium atom cation	ti+
25	Sn	Tin atom	sn
26	Sn⁺	Tin cation	sn+
27	SiH₄⁺	Silane cation	sih4+
28	SnH₄	Stannane	snh4
29	Sb	Antimony atom	sb
30	SbH	Antimony monohydride	sbh
31	SbH₃	Stibine	sbh3
32	Cr	Chromium atom	cr
33	Te	Tellurium atom	te
34	Te⁺	Tellurium atom cation	te+
35	TeH	Telluryl radical	teh
36	H₂Te	Hydrogen Telluride	h2te
37	Mn	Manganese atom	mn
38	I	Iodine atom	iodine
39	I^-	Iodine atom anion	iodine-
40	I⁺	Iodine atom cation	iodine+
41	HI	Hydrogen iodide	hi
42	HI⁺	Hydrogen iodide cation	hi+
43	H₂I⁺	Iodonium	h2i+
44	Fe	Iron atom	fe
45	Xe	Xenon atom	xe
46	XeH⁺	Xenon, protonated	xeh+
47	Co	Cobalt atom	cobalt
48	Ni	Nickel atom	ni
49	LiK	Lithium Potassium	lik
50	NaK	Sodium Potassium	nak
51	NaK⁺	Sodium Potassium diatomic cation	nak+
52	K₂	Potassium diatomic	k2
53	Cu₂	Copper diatomic	cu2
54	ZnCH₂	Zinc methylene	znch2
55	CuCH₃	monomethyl copper	cuch3
56	ZnCH₃	Zinc monomethyl	znch3
57	TiN	Titanium mononitride	tin
58	SbN	Antimony nitride	sbn
59	KO	Potassium monoxide	ko
60	KO⁺	Potassium monoxide cation	ko+
61	CuO	Copper Monoxide	cuo
62	ZnO	zinc monoxide	zno
63	TeO	Tellurium monoxide	teo
64	Te₂	Tellurium diatomic	te2
65	KOH	Potassium hydroxide	koh
66	CaOH	Calcium monohydroxide	caoh
67	H₂ONH₃	Water Ammonia Dimer	h2onh3
68	KF	Potassium Fluoride	kf
69	KCl	Potassium Chloride	kcl
70	CuF	Copper monofluoride	cuf
71	CuCl	Copper monochloride	cucl
72	KBr	Potassium Bromide	kbr
73	LiI	Lithium Iodide	lii
74	NaI	Sodium Iodide	nai
75	KI	Potassium Iodide	ki
76	CaF	Calcium monofluoride	caf
77	CaCl	calcium monochloride	cacl
78	ZnF^-	Zinc monofluoride anion	znf-
79	ZnF⁺	Zinc monofluoride cation	znf+
80	ZnCl	Zinc monochloride	zncl
81	AlI	Aluminum monoiodide	ali
82	SbF	Antimony monofluoride	sbf
83	SbCl	Antimony monochloride	sbcl
84	IO	Iodine monoxide	io
85	ClF^-	clorine monofluoride anion	clf-
86	IF	Iodine monofluoride	if
87	ICl	Iodine monochloride	icl
88	IBr	Iodine monobromide	ibr
89	I₂	Iodine diatomic	i2
90	I₂⁺	Iodine diatomic cation	i2+
91	HOI	Hypoiodous acid	hoi
92	FHF	Hydrogen difluoride	fhf
93	H₂F₂	Hydrogen fluoride dimer	h2f2
94	CH₃I	methyl iodide	ch3i
95	SiH₃I	Silyl Iodide	sih3i
96	Zn(CH₃)₂	dimethyl zinc	dmz
97	KCN	Potassium cyanide	kcn
98	CuCN	Copper cyanide	cucn
99	HCNN	diazomethyl radical	hcnn
100	NH₂BHNH₂	diaminoborane	nh2bhnh2
101	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
102	SCTe	Carbon sulfide Telluride	scte
103	TeO₂	Tellurium Dioxide	teo2
104	CS₂H⁺	Carbon disulfide, protonated	cs2h+
105	HNNO	nitrosoazane	hnno
106	CH₃CO^-	Acetyl anion	ch3co-
107	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
108	H₂OH₂CO	water formaldehyde dimer	h2oh2co
109	CH₃OHH₂O	methanol water dimer	ch3ohh2o
110	H₂OCH₃OH	water methanol dimer	h2och3oh
111	ZnF₂	Zinc difluoride	znf2
112	ICN	Cyanogen iodide	icn
113	ZnCl₂	Zinc dichloride	zncl2
114	CaF₂	Calcium difluoride	caf2
115	INO	Nitrosyl iodide	ino
116	I₃^-	triiodide	i3-
117	CH₂FI	fluoroiodomethane	ch2fi
118	CH₂ClI	chloroiodomethane	ch2cli
119	CH₂BrI	bromoiodomethane	ch2bri
120	CH₂I₂	Diiodomethane	ch2i2
121	CH₂CHF⁺	fluoroethene cation	ch2chf+
122	C₂H₃I	Vinyl iodide	c2h3i
123	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
124	C₂H₅I	Ethyl iodide	c2h5i
125	XeF₂	Xenon difluoride	xef2
126	C₄H₄	cyclobutadiene	cbd
127	B(CH₃)₃	trimethylborane	bme3
128	SiH(CH₃)₃	trimethylsilane	trimsi
129	C₃H₇N	Azetidine	azet
130	Li₂O₂	dilithium dioxide	li2o2
131	K₂O₂	dipotassium dioxide	k2o2
132	CO₃	Carbon trioxide	co3
133	TeO₃	Tellurium trioxide	teo3
134	C₂H₂CO	cyclopropenone	c2h2co
135	HCCCHO	2-propynal	hcccho
136	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
137	H₂CS₃	thiocarbonic acid	h2cs3
138	C₃H₄O	2-Propyn-1-ol	c107197
139	C₃H₄O	Methylketene	c6004440
140	NH₂CONH₂⁺	Urea cation	urea+
141	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
142	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
143	HCOOHH₂O	Formic acid water dimer	hcoohh2o
144	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
145	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
146	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
147	Na₂F₂	Sodium Fluoride Dimer	na2f2
148	AlBr₃	Aluminum Bromide	albr3
149	ClO₃	Chlorine trioxide	clo3
150	BrO₃^-	Bromate anion	bro3-
151	SbF₃	Antimony Trifluoride	sbf3
152	SbCl₃	Antimony Trichloride	sbcl3
153	AsBr₃	Arsenic tribromide	asbr3
154	NI₃	Nitrogen triiodide	ni3
155	PI₃	Phosphorus triiodide	pi3
156	IF₃	iodone trifluoride	if3
157	CHF₂I	difluoroiodomethane	chf2i
158	CHFClI	fluorochloroiodomethane	chfcli
159	CHCl₂I	dichloroiodomethane	chcl2i
160	CHI₃	Iodoform	chi3
161	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
162	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
163	CH₂CFCH₃	2-fluoropropene	2fpro
164	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
165	C₅H₇	1,3-pentadienyl radical	pdyl
166	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
167	C₂H₃N₃	1H-1,2,4-Triazole	c288880
168	C₄H₅N	2H-pyrrole	pyrrole2
169	C₄H₅N	3H-pyrrole	pyrrole3
170	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
171	CaCO₃	Calcium Carbonate	caco3
172	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
173	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
174	C₄H₄O⁺	Furan cation	furan+
175	C₄H₈O	Furan, tetrahydro-	thf
176	C₃H₈O₂	Methane, dimethoxy-	c109875
177	C₄H₁₀O⁺	1-Butanol cation	butanol1+
178	TiCl₄	Titanium tetrachloride	ticl4
179	CCl₄⁺	Carbon tetrachloride cation	ccl4+
180	CF₃I	trifluoroiodomethane	cf3i
181	CCl₃I	trichloroiodomethane	ccl3i
182	CFClBrI	fluorochlorobromoiodomethane	cfclbri
183	CF₂I₂	difluorodiiodomethane	cf2i2
184	CCl₂I₂	dichlorodiiodomethane	ccl2i2
185	CBr₃I	tribromoiododmethane	cbr3i
186	CI₄	tetraiodomethane	ci4
187	SiI₄	silicon tetraiodide	sii4
188	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
189	CHClCCHCl	1,3-dichloroallene	chclcchcl
190	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
191	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
192	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
193	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
194	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
195	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
196	C₄H₉F	1-fluorobutane	butaf1
197	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
198	XeF₄	Xenon tetrafluoride	xef4
199	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
200	C₆H₆⁺	Benzene cation	c6h6+
201	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
202	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
203	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
204	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
205	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
206	C₅H₅N	E-2,4-pentadienenitrile	bdcn
207	Li₂CO₃	Lithium Carbonate	li2co3
208	C₄H₄O₂	2(5H)-Furanone	furanone
209	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
210	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
211	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
212	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
213	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
214	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
215	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
216	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
217	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
218	C₂FCl₃	fluorotrichloroethene	c2fcl3
219	SbCl₅	Antimony pentachloride	sbcl5
220	IF₅	pentafluoroiodine	if5
221	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
222	C₇H₈	cycloheptatriene	cht
223	C₇H₈	Quadricyclane	qucy
224	C₆H₇N	2-Methylpyridine	mp
225	C₆H₁₃N	2-Methylpiperidine	pip2m
226	N₂O₅	Dinitrogen pentoxide	n2o5
227	C₆H₅O	phenoxy radical	phenoxy
228	C₅H₅NO	2(1H)-Pyridinone	c72762006
229	C₅H₅NO	2(3H)-Pyridinone	c9000048
230	C₅H₅NO	2(5H)-Pyridinone	c9000037
231	C₅H₅NO	2-Pyridinol	c109104
232	C₅H₅NO	3(2H)-Pyridinone	c9000004
233	C₅H₅NO	3(4H)-Pyridinone	c9000026
234	C₅H₅NO	3(6H)-Pyridinone	c9000015
235	C₅H₅NO	3-Pyridinol	c109002
236	C₅H₅NO	4(1H)-Pryidinone	c9000060
237	C₅H₅NO	4(3H)-Pryidinone	c9000059
238	C₅H₅NO	4-Pyridinol	c626642
239	C₆H₆O	2,4-Cyclohexadienone	c24599573
240	C₆H₅SH	Benzenethiol	phsh
241	C₄H₈O₂S	Sulfolane	sulfolane
242	CH(C₂H₃)₃	trivinyl methane	tvm
243	C₆H₁₂O	hexanal	c6h12o
244	CF₃COCl	trifluoroacetyl chloride	cf3cocl
245	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
246	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
247	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
248	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
249	CH₃C₆H₄CH₃	meta-xylene	mxylene
250	CH₃C₆H₄CH₃	paraxylene	pxylene
251	C₄O₄^--	squarate dianion	c4o4--
252	C₄H₄N₂O₂	Uracil	uracil
253	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
254	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
255	IF₇	Iodine heptafluoride	if7
256	C₆H₄F₂	metadifluorobenzene	mdfb
257	C₆N₄^-	tetracyanoethylene anion	tcne-
258	Fe(CO)₅	Iron pentacarbonyl	ipc
259	Fe(C₅H₅)₂	ferrocene	fecp2
260	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
261	C₁₂H₈	Acenaphthylene	acenaph
262	C₁₄H₁₀	Phenanthrene	phenanthrene
263	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