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

List of which calculations are completed at B3LYP /cc-pVDZ

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	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH	sodium hydride	¹Σ	C_∞v
27	NaH^-	sodium hydride anion	²Σ	C_∞v
28	NaH⁺	sodium hydride cation	²Σ	C_∞v
29	Be	Beryllium atom	¹S	K_h
30	Be^-	Beryllium atom anion	²P	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg^-	Magnesium atom anion	²P	K_h
34	Mg⁺	Magnesium atom cation	²S	K_h
35	Ca	Calcium atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	CaH	Calcium monohydride	²Σ	C_∞v
43	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH⁺	Zinc, protonated
46	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
47	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
48	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
49	BeH₂⁺	Beryllium dihydride cation
50	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
51	B	Boron atom	²P	K_h
52	B	Boron atom	⁴P	K_h
53	B^-	Boron atom anion	³P	K_h
54	B⁺	Boron atom cation	¹S	K_h
55	Al	Aluminum atom	²P	K_h
56	Al^-	Aluminum atom anion	³P	K_h
57	Al⁺	Aluminum atom cation	¹S	K_h
58	Sc	Scandium atom	²D	K_h
59	Sc⁺	Scandium cation	³D	K_h
60	Ga	Gallium atom	²P
61	Ga^-	Gallium atom anion	³P	O_h
62	Ga⁺	Gallium atom cation	¹S
63	BH	Boron monohydride	¹Σ	C_∞v
64	BH	Boron monohydride	³Π	C_∞v
65	BH^-	boron monohydride anion	²Π	C_∞v
66	BH^-	boron monohydride anion	⁴Σ	C_∞v
67	BH⁺	boron monohydride cation	²Σ	C_∞v
68	AlH	aluminum monohydride	¹Σ	C_∞v
69	AlH^-	aluminum monohydride anion	²Π	C_∞v
70	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
71	ScH	Scandium monohydride	¹Σ	C_∞v
72	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
73	GaH	Gallium monohydride	¹Σ	C_∞v
74	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
75	BH₂	boron dihydride	²A₁	C_2v
76	BH₂^-	boron dihydride anion	³B₁	C_2v
77	BH₂^-	boron dihydride anion	¹A₁	C_2v
78	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
79	AlH₂	aluminum dihydride	²A₁	C_2v
80	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
81	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
82	BH₃	boron trihydride	¹A₁^'	D_3h
83	BH₃^-	boron trihydride anion	²A₂^"	D_3h
84	BH₃⁺	boron trihydride cation	²E^'	D_3h
85	BH₃⁺	boron trihydride cation	²B₂	C_2v
86	BH₃⁺	boron trihydride cation		C_2v
87	AlH₃	aluminum trihydride	¹A₁^'	D_3h
88	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
89	AlH₃^-	aluminum trihydride anion		C_3v
90	AlH₃⁺	aluminum trihydride cation	²E	D_3h
91	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
92	ScH₃	Scandium trihydride	¹A₁^'	D_3h
93	ScH₃	Scandium trihydride	¹A₁	C_3v
94	GaH₃	Gallium trihydride	¹A₁^'	D_3h
95	BH₄	borohydride	²B₂	C_2v
96	BH₄^-	borohydride anion	¹A₁	T_d
97	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
98	C	Carbon atom	³P₀	K_h
99	C	Carbon atom	³P₁	K_h
100	C^-	Carbon atom anion	⁴S	K_h
101	C^-	Carbon atom anion	²D	K_h
102	C⁺	Carbon atom cation	²P	K_h
103	Si	Silicon atom	³P	K_h
104	Si	Silicon atom	¹S	K_h
105	Si^-	Silicon atom anion	⁴S	K_h
106	Si⁺	Silicon atom cation	²P	K_h
107	Ge	Germanium atom	³P	K_h
108	Ge^-	Germanium anion	⁴S	K_h
109	Ge⁺	Germanium cation	²P	K_h
110	CH	Methylidyne	²Π_1/2	C_∞v
111	CH	Methylidyne	⁴Σ^-	C_∞v
112	CH^-	methylidyne anion	³Σ	C_∞v
113	CH⁺	Methylidyne cation	¹Σ	C_∞v
114	SiH	Silylidyne	²Π	C_∞v
115	SiH^-	silicon monohydride anion	³Σ	C_∞v
116	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
117	GeH	germylidene	²Π	C_∞v
118	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
119	CH₂	Methylene	³B₁	C_2v
120	CH₂	Methylene	³Σ_G	D_∞h
121	CH₂	Methylene	¹A₁	C_2v
122	CH₂^-	methylene anion	²B₁	C_2v
123	CH₂⁺	methylene cation	²A₁	C_2v
124	CH₂⁺	methylene cation	²Π	D_∞h
125	SiH₂	silicon dihydride	¹A₁	C_2v
126	SiH₂	silicon dihydride	³B₁	C_2v
127	SiH₂^-	silicon dihydride anion	²B₁	C_2v
128	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
129	GeH₂	germylene	¹A₁	C_2v
130	GeH₂^-	germylene anion	²B₁	C_2v
131	CH₃	Methyl radical	²A₁	D_3h
132	CH₃^-	methyl anion	¹A₁	C_3v
133	CH₃⁺	methyl cation	¹A₁^'	D_3h
134	SiH₃	Silyl radical	²A₁	C_3v
135	SiH₃^-	Silyl anion	¹A₁	C_3v
136	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
137	GeH₃	Germyl radical	²A₁	C_3v
138	GeH₃⁺	germyl cation	¹A₁^'	D_3h
139	CD₄	methane-d4	¹A₁	T_d
140	CH₂D₂	methane-d2	¹A₁	C_2v
141	CH₃D	methane-d	¹A₁	C_3v
142	CH₄	Methane	¹A₁	T_d
143	CH₄^-	Methane anion	²A₁	T_d
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	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
356	C₂H	Ethynyl radical	²Σ	C_∞v
357	C₂H	Ethynyl radical
358	C₂H^-	Ethynyl anion	¹Σ	C_∞v
359	C₂H⁺	Ethynyl cation	³Π	C_∞v
360	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
361	C₂H₂	Acetylene	¹Σ_g	D_∞h
362	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
363	C₂H₂⁺	acetylene cation
364	CCH₂	vinylidene	¹A₁	C_2v
365	CCH₂	vinylidene	³B₂	C_2v
366	H₂CC^-	vinylidene anion
367	HCCH^-	acetylene anion
368	HCCH^-	acetylene anion
369	Si₂H₂	disilyne
370	Si₂H₂	disilyne
371	Si₂H₂	disilyne
372	Si₂H₂	disilyne
373	CH₃Li	methyl lithium	¹A₁	C_3v
374	CH₂BH	methyleneborane	¹A₁	C_2v
375	C₂H₃	vinyl	²A^'	C_s
376	C₂H₃^-	vinyl anion	¹A^'	C_s
377	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
378	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
379	C₂H₄	Ethylene	¹A_g	D_2h
380	C₂H₄^-	Ethylene anion	²B_2g	D_2h
381	C₂H₄^-	Ethylene anion	²A_g	C_2h
382	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
383	C₂H₄⁺	Ethylene cation	²B₃	D₂
384	CH₃CH	methylmethylene	³A^"	C_s
385	CH₂SiH₂	silaethylene	¹A₁	C_2v
386	Si₂H₄	Disilene
387	Si₂H₄	Disilene
388	Si₂H₄	Disilene
389	CH₃BH₂	methylborane	¹A^'	C_s
390	C₂H₅	Ethyl radical	²A^'	C_s
391	C₂H₅^-	Ethyl anion	¹A^'	C_s
392	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
393	C₂H₆	Ethane	¹A_1g	D_3d
394	C₂H₆	Ethane	¹A₁^'	D_3h
395	C₂H₆⁺	ethane cation	²B_g	C_2h
396	C₂H₆⁺	ethane cation	²A_g	C_i
397	CH₃SiH₃	methyl silane	¹A₁	C₃
398	Si₂H₆	disilane	¹E_u	D_3d
399	GeH₃CH₃	methyl germane	¹A₁	C_3v
400	C₂H₇⁺	Ethane, protonated	¹A	C₂
401	LiN	Lithium Nitride	³Σ	C_∞v
402	LiN	Lithium Nitride	¹Σ	C_∞v
403	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
404	LiP	Lithium monophosphide
405	LiP	Lithium monophosphide
406	BeN	Beryllium mononitride	⁴Σ	C_∞v
407	BeN	Beryllium mononitride	²Π	C_∞v
408	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
409	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
410	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
411	MgN	Magnesium Nitride
412	MgN	Magnesium Nitride
413	BN^-	boron nitride anion	²Σ	C_∞v
414	AlN^-	aluminum mononitride anion	²Σ	C_∞v
415	AlN⁺	aluminum mononitride cation	²Π	C_∞v
416	BP	Boron monophosphide	³Π	C_∞v
417	BP	Boron monophosphide	¹Σ	C_∞v
418	AlP	Aluminum monophosphide	³Σ	C_∞v
419	AlP	Aluminum monophosphide	³Π	C_∞v
420	AlP	Aluminum monophosphide	¹Σ	C_∞v
421	GaN	Gallium mononitride	³Π	C_∞v
422	GaN	Gallium mononitride	¹Σ	C_∞v
423	GaP	Gallium monophosphide	³Σ	C_∞v
424	GaP	Gallium monophosphide	¹Σ	C_∞v
425	GaAs	Gallium arsenide	³Π
426	GaAs	Gallium arsenide	¹Σ
427	BN	boron nitride	³Π	C_∞v
428	BN	boron nitride	¹Σ	C_∞v
429	BN⁺	boron nitride cation	²Π	C_∞v
430	AlN	Aluminum nitride	³Π_i	C_∞v
431	AlN	Aluminum nitride	¹Σ	C_∞v
432	CN	Cyano radical	²Σ	C_∞v
433	CN^-	cyanide anion	¹Σ	C_∞v
434	CN⁺	Cyano cation	¹Σ	C_∞v
435	CP	Carbon monophosphide	²Σ	C_∞v
436	CP^-	carbon monophosphide anion	¹Σ	C_∞v
437	CP⁺	carbon monophosphide cation	³Σ	C_∞v
438	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
439	SiN	Silicon nitride	²Σ	C_∞v
440	SiN^-	silicon mononitride anion	¹Σ	C_∞v
441	SiN⁺	silicon mononitride cation	³Π	C_∞v
442	SiP	Silicon monophosphide	²Π	C_∞v
443	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
444	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
445	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
446	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
447	N₂	Nitrogen diatomic
448	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
449	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
450	PN	Phosphorus mononitride	¹Σ	C_∞v
451	PN^-	phosphorus nitride anion	²Π	C_∞v
452	PN⁺	phosphorus nitride cation	²Π	C_∞v
453	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
454	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
455	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
456	AsN	Arsenic mononitride	¹Σ	C_∞v
457	AsP	Arsenic monophosphide	¹Σ	C_∞v
458	As₂	Arsenic diatomic	¹Σ_g	D_∞h
459	HNB	hydrogen nitrogen boron	²Σ	C_∞v
460	HNC	hydrogen isocyanide	¹Σ	C_∞v
461	HCN	Hydrogen cyanide	¹Σ	C_∞v
462	HCN^-	Hydrogen cyanide anion	²A^'	C_s
463	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
464	HNC⁺	hydrogen isocyanide cation
465	HCP	Phosphaethyne	¹Σ	C_∞v
466	HCP⁺	Phosphaethyne cation
467	NNH	Dinitrogen monohydride	²A^'	C_s
468	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
469	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
470	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
471	LiNH₂	lithium amide
472	HBNH	Boranimine	¹Σ	C_∞v
473	CNH₂	Aminomethylidyne radical	²B₂	C_2v
474	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
475	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
476	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
477	HCNH	methyleneazane	²A^'	CS cis
478	HCNH	methyleneazane	²A^'	CS trans
479	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
480	H₂NN	Isodiazene
481	N₂H₂	(E)-diazene	¹A_g	C_2h
482	N₂H₂	(Z)-Diazene	¹A₁	C_2v
483	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
484	CH₂NH	Methanimine	¹A^'	C_s
485	CH₂NH⁺	Methanimine cation
486	CHNH₂	aminomethylene
487	CHNH₂⁺	Aminocarbene cation
488	CH₂PH	Phosphaethene	¹A^'	C_s
489	BH₂NH₂	Boranamine
490	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
491	N₂H₄	Hydrazine	¹A	C₂
492	N₂H₄⁺	hydrazine cation	²A_G	C_2h
493	P₂H₄	Diphosphine	¹A	C₂
494	CH₃NH₂	methyl amine	¹A^'	C_s
495	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
496	CH₃PH₂	Methyl phosphine	¹A^'	C_s
497	SiH₃NH₂	Silane, amino
498	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
499	BH₃PH₃	borane phosphine
500	BH₃NH₃	borane ammonia	¹A₁	C_3v
501	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
502	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
503	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
504	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
505	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
506	N₂H₇⁺	ammonia ammonium dimer
507	LiO	lithium oxide	²Σ	C_∞v
508	LiO^-	lithium oxide anion	¹Σ	C_∞v
509	LiO^-	lithium oxide anion	³Σ	C_∞v
510	LiO⁺	lithium oxide cation	³Σ	C_∞v
511	LiO⁺	lithium oxide cation	¹Σ	C_∞v
512	LiS	Lithium monosulfide	²Π	C_∞v
513	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
514	NaO	sodium monoxide	²Σ	C_∞v
515	NaO^-	sodium oxide anion	¹Σ	C_∞v
516	NaO⁺	sodium oxide cation	³Σ	C_∞v
517	NaS	Sodium sulfide	²Π	C_∞v
518	LiSe	Lithium monoselenide
519	BeO	beryllium oxide	¹Σ	C_∞v
520	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
521	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
522	BeS	beryllium sulfide	¹Σ	C_∞v
523	MgO	magnesium oxide	¹Σ⁺	C_∞v
524	MgO^-	magnesium oxide anion	²Σ	C_∞v
525	MgO⁺	magnesium oxide cation	²Π	C_∞v
526	CaO	Calcium monoxide	¹Σ	C_∞v
527	MgS	magnesium sulfide	¹Σ	C_∞v
528	MgS^-	magnesium sulfide anion	²Σ	C_∞v
529	MgS⁺	magnesium sulfide cation	²Π	C_∞v
530	CaS	Calcium sulfide	¹Σ	C_∞v
531	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
532	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
533	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
534	BO	boron monoxide	²Σ	C_∞v
535	BO^-	boron monoxide anion	¹Σ	C_∞v
536	AlO	Aluminum monoxide	²Σ	C_∞v
537	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
538	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
539	BS	boron sulfide	²Σ	C_∞v
540	BS^-	boron monosulfide anion	¹Σ	C_∞v
541	BS⁺	boron monosulfide cation	¹Σ	C_∞v
542	AlS	Aluminum sulfide	²Σ	C_∞v
543	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
544	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
545	ScO	Scandium monoxide	²Σ	C_∞v
546	GaO	Gallium monoxide	²Σ	C_∞v
547	GaS	Gallium monosulfide
548	BO⁺	boron monoxide cation	¹Σ	C_∞v
549	CO	Carbon monoxide	¹Σ	C_∞v
550	CO	Carbon monoxide	³Π	C_∞v
551	CO^-	carbon monoxide anion	²Π	C_∞v
552	CO⁺	carbon monoxide cation	²Σ	C_∞v
553	CS	carbon monosulfide	¹Σ	C_∞v
554	CS^-	carbon monosulfide anion	²Π	C_∞v
555	CS⁺	carbon monosulfide cation	²Σ	C_∞v
556	SiO	Silicon monoxide	¹Σ	C_∞v
557	SiO^-	silicon monoxide anion	²Π	C_∞v
558	SiO⁺	silicon monoxide cation	²Σ	C_∞v
559	SiS	silicon monosulfide	¹Σ	C_∞v
560	SiS^-	silicon monosulfide anion	²Π	C_∞v
561	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
562	TiO	Titanium monoxide	³Δ	C_∞v
563	CSe	Carbon monoselenide	¹Σ	C_∞v
564	CSe^-	Carbon monoselenide anion	²Π	C_∞v
565	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
566	GeO	Germanium monoxide	¹Σ	C_∞v
567	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
568	GeS	Germanium monosulfide	¹Σ	C_∞v
569	SiSe	Silicon Monoselenide
570	SiSe⁺	Silicon Monoselenide cation
571	GeSe	Germanium monoselenide
572	NO	Nitric oxide	²Π	C_∞v
573	NO^-	nitric oxide anion	³Σ	C_∞v
574	NO^-	nitric oxide anion	¹Δ	C_∞v
575	NO⁺	nitric oxide cation	¹Σ	C_∞v
576	NS	Mononitrogen monosulfide	²Π	C_∞v
577	NS^-	nitrogen sulfide anion	³Σ	C_∞v
578	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
579	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
580	PO	Phosphorus monoxide	²Π	C_∞v
581	PO^-	phosphorus monoxide anion	³Σ	C_∞v
582	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
583	PS	phosphorus sulfide	²Σ	C_∞v
584	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
585	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
586	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
587	VO	Vanadium monoxide	⁴Σ^-
588	AsO	Arsenic monoxide	²Π	C_∞v
589	NSe	Nitrogen monoselenide	²Π	C_∞v
590	AsS	Arsenic monosulfide	²Π	C_∞v
591	PSe	Phosphorus monoselenide	²Π	C_∞v
592	AsSe	Arsenic monoselenide	²Π	C_∞v
593	O₂	Oxygen diatomic	³Σ_g	D_∞h
594	O₂	Oxygen diatomic	¹Δ_g	D_∞h
595	O₂^-	oxygen diatomic anion	²Π	D_∞h
596	O₂^--	dioxygen dianion
597	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
598	SO	Sulfur monoxide	³Σ	C_∞v
599	SO	Sulfur monoxide	¹Σ	C_∞v
600	SO^-	sulfur monoxide anion	²Π	C_∞v
601	SO⁺	sulfur monoxide cation	²Π	C_∞v
602	S₂	Sulfur diatomic	³Σ_g	D_∞h
603	S₂	Sulfur diatomic	¹Σ	D_∞h
604	S₂^-	sulfur diatomic anion	²Π	D_∞h
605	S₂⁺	sulfur diatomic cation	²Π	D_∞h
606	SeO	Selenium monoxide	³Σ	C_∞v
607	SeO	Selenium monoxide	¹?	C_∞v
608	SeO^-	selenium monoxide anion	²Π	C_∞v
609	SeO⁺	selenium monoxide cation	²Π	C_∞v
610	SeS	Selenium monosulfide	³Σ	C_∞v
611	SeS^-	selenium monosulfide anion	²Π	C_∞v
612	SeS⁺	selenium monosulfide cation	²Π	C_∞v
613	Se₂	Selenium diatomic	³Σ_g	D_∞h
614	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
615	Se₂^-	selenium diatomic anion	²Π	D_∞h
616	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
617	LiOH	lithium hydroxide	¹Σ	C_∞v
618	NaOH	sodium hydroxide	¹Σ	C_∞v
619	BeOH	beryllium monohydroxide	²A^'	C_s
620	BeOH	beryllium monohydroxide	²Σ	C_∞v
621	MgOH	magnesium hydroxide	²A^'	C_s
622	HBO	Boron hydride oxide	¹Σ	C_∞v
623	HBS	hydrogen boron sulfide	¹Σ	C_∞v
624	COH	Hydroxymethylidyne
625	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
626	HCO	Formyl radical	²A^'	C_s
627	HCO^-	formyl anion	¹A^'	C_s
628	HCO⁺	Formyl cation	¹Σ	C_∞v
629	HCS	Thioformyl radical	²A^'	C_s
630	HCS^-	Thioformyl anion	¹A^'	C_s
631	HCS⁺	Thioformyl cation	¹Σ	C_∞v
632	HNO	Nitrosyl hydride	¹A^'	C_s
633	HNO^-	Nitrosyl hydride anion	²A^"	C_s
634	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
635	NOH	Hydroxyimidogen	³A^"	C_s
636	NOH⁺	O-protonated nitric oxide	²A^'	C_s
637	HNS	Sulfur imide	¹A^'	C_s
638	HNS^-	Sulfur imide anion	²A	C_s
639	HO₂	Hydroperoxy radical	²A^"	C_s
640	HO₂^-	Hydroperoxy anion	¹A^'	C_s
641	HO₂⁺	Hydroperoxy cation	³A^"	C_s
642	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
643	HSO⁺	Sulfur Monoxide, S-protonated
644	SOH	Sulfur Hydroxide
645	SOH⁺	Sulfur Monoxide, protonated
646	HS₂	Thiosulfeno radical	²A^"	C_s
647	H₂CO	Formaldehyde	¹A₁	C_2v
648	H₂CO^-	formaldehyde anion	²A^'	C_s
649	H₂CO^-	formaldehyde anion
650	H₂CO⁺	formaldehyde cation	²B₂	C_2v
651	HOCH	hydroxycarbene	¹A^'	CS trans
652	HOCH	hydroxycarbene	¹A^'	CS cis
653	H₂CS	Thioformaldehyde	¹A₁	C_2v
654	H₂CS^-	thioformaldehyde anion
655	H₂CS^-	thioformaldehyde anion
656	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
657	H₂CSe	Selenoformaldehyde
658	H₂NO	nitroxide	²B₁	C_2v
659	H₂NO	nitroxide	²A^'	C_s
660	H₂O₂	Hydrogen peroxide	¹A	C₂
661	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
662	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
663	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
664	H₂OO	water oxide
665	HOSH	hydrogen thioperoxide
666	H₂S₂	Disulfane	¹A	C₂
667	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
668	H₂Se₂	hydrogen diselenide
669	CH₂OH	Hydroxymethyl radical	²A	C₁
670	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
671	CH₃O	Methoxy radical	²A^'	C₁
672	CH₃O^-	methoxy anion	¹A₁	C_3v
673	CH₃O⁺	Methoxy cation	³A₁	C_3v
674	CH₃S	thiomethoxy	²A^'	C_3v
675	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
676	NH₂OH	hydroxylamine	¹A^'	C_s
677	NH₂OH⁺	Hydroxylamine cation
678	NH₃O	Ammonia Oxide	¹A₁	C_3v
679	H₂POH	Phosphinous acid	¹A₁^'	CS trans
680	H₂POH	Phosphinous acid	¹A₁^'	CS cis
681	H₃PO	Phosphine oxide	¹A₁	C_3v
682	NH₂SH	Thiohydroxylamine
683	NH₂SH	Thiohydroxylamine
684	NH₃S	sulfidoazane
685	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
686	CH₃OH	Methyl alcohol	¹A^'	C_s
687	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
688	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
689	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
690	CH₃OH⁺	Methyl alcohol cation	²A	C₁
691	CH₃SH	Methanethiol	¹A^'	C_s
692	CH₃SH⁺	Methanethiol cation	²A^"	C_s
693	SiH₃OH	silanol
694	CH₃SeH	Methane selenol	¹A^'	C_s
695	NH₂OH₂⁺	protonated hydroxylamine
696	NH₃OH⁺	N-protonated hydroxylamine
697	H₂OH₂O	water dimer	¹A^'	C_s
698	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
699	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
700	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
701	LiF	lithium fluoride	¹Σ	C_∞v
702	LiCl	lithium chloride	¹Σ	C_∞v
703	LiCl^-	lithium chloride anion	²Σ	C_∞v
704	LiCl⁺	lithium chloride cation	²Π	C_∞v
705	NaF	sodium fluoride	¹Σ	C_∞v
706	NaF^-	sodium fluoride anion	²Σ	C_∞v
707	NaF⁺	sodium fluoride cation	²Σ	C_∞v
708	NaCl	Sodium Chloride	¹Σ	C_∞v
709	NaCl^-	sodium chloride anion	²Σ	C_∞v
710	NaCl⁺	sodium chloride cation	²Π	C_∞v
711	LiBr	Lithium Bromide	¹Σ	C_∞v
712	LiBr^-	lithium bromide anion	²Σ	C_∞v
713	LiBr⁺	lithium bromide cation	²Π	C_∞v
714	NaBr	Sodium Bromide	¹Σ	C_∞v
715	NaBr^-	sodium bromide anion	²Σ	C_∞v
716	NaBr⁺	sodium bromide cation	²Π	C_∞v
717	LiF^-	lithium fluoride anion	²Σ	C_∞v
718	LiF⁺	lithium fluoride cation	²Π	C_∞v
719	BeF	Beryllium monofluoride	²Σ	C_∞v
720	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
721	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
722	BeCl	beryllium monochloride	²Σ	C_∞v
723	MgF	Magnesium monofluoride	²Σ	C_∞v
724	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
725	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
726	MgCl	magnesium monochloride	²Σ	C_∞v
727	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
728	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
729	TiCl	Titanium Monochloride	⁴Σ	C_∞v
730	ZnF	Zinc monofluoride	²Σ	C_∞v
731	CaBr	Calcium monobromide
732	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
733	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
734	BF	Boron monofluoride	¹Σ	C_∞v
735	BF^-	Boron monofluoride anion	²Π	C_∞v
736	BF⁺	Boron monofluoride cation	²Σ	C_∞v
737	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
738	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
739	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
740	BCl	boron monochloride	¹Σ	C_∞v
741	BCl^-	boron monochloride anion	²Π	C_∞v
742	BCl⁺	boron monochloride cation	²Σ	C_∞v
743	AlCl	Aluminum monochloride	¹Σ	C_∞v
744	AlCl^-	aluminum monochloride anion	²Π	C_∞v
745	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
746	ScF	Scandium monofluoride	¹Σ	C_∞v
747	BBr	Boron monobromide	¹Σ	C_∞v
748	GaF	Gallium monofluoride	¹Σ	C_∞v
749	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
750	AlBr	Aluminum monobromide
751	GaCl	Gallium monochloride	¹Σ_G	C_∞v
752	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
753	GaBr	Gallium monobromide
754	CF	Fluoromethylidyne	²Π	C_∞v
755	CF^-	carbon monofluoride anion	³Σ	C_∞v
756	CF^-	carbon monofluoride anion	¹Σ	C_∞v
757	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
758	CCl	carbon monochloride	²Π	C_∞v
759	CCl^-	carbon monochloride anion	³Σ	C_∞v
760	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
761	SiF	silicon monofluoride	²Π	C_∞v
762	SiF^-	silicon monofluoride anion	³Σ	C_∞v
763	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
764	SiCl	Clorosilylidyne	²Π	C_∞v
765	SiCl^-	silicon monochloride anion	³Σ	C_∞v
766	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
767	CBr	Carbon monobromide	²Π	C_∞v
768	GeF	Germanium monofluoride	²Π	C_∞v
769	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
770	GeCl	Germanium monochloride	²Π	C_∞v
771	GeCl⁺	Germanium monochloride cation
772	SiBr	Silicon monobromide	²Π	C_∞v
773	SiBr⁺	Silicon monobromide cation
774	NF	nitrogen fluoride	³Σ	C_∞v
775	NF	nitrogen fluoride	¹Σ	C_∞v
776	NF^-	nitrogen monofluorine anion	²Π	C_∞v
777	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
778	NCl	nitrogen monochloride	³Σ	C_∞v
779	NCl	nitrogen monochloride	¹Σ	C_∞v
780	NCl^-	nitrogen monochloride anion	²Π	C_∞v
781	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
782	PF	phosphorus monofluoride	³Σ	C_∞v
783	PF	phosphorus monofluoride	¹Δ	C_∞v
784	PF^-	phosphorus monofluoride anion	²Π	C_∞v
785	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
786	PCl	phosphorus chloride	³Σ	C_∞v
787	PCl	phosphorus chloride	¹Σ	C_∞v
788	PCl^-	phosphorus monochloride anion	²Π	C_∞v
789	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
790	AsF	Arsenic monofluoride	³Σ	C_∞v
791	AsF	Arsenic monofluoride	¹Δ	C_∞v
792	NBr	nitrogen monobromide	³Σ^-	C_∞v
793	AsCl	Arsenic monochloride	³Σ	C_∞v
794	PBr	Phosphorus monobromide
795	FO	Oxygen monofluoride	²Π	C_∞v
796	FO^-	flourine oxide anion	¹Σ	C_∞v
797	FO⁺	fluorine monoxide cation	³Σ	C_∞v
798	ClO	Monochlorine monoxide	²Π	C_∞v
799	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
800	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
801	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
802	SF	Monosulfur monofluoride	²Π	C_∞v
803	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
804	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
805	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
806	SCl	sulfur monochloride	²Π	C_∞v
807	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
808	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
809	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
810	BrO	Bromine monoxide	²Π	C_∞v
811	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
812	BrO⁺	Bromine monoxide cation
813	SeF	Selenium monofluoride	²Π	C_∞v
814	SBr	Sulfur monobromide radical
815	SBr⁺	Sulfur monobromide cation
816	SeCl	Selenium monochloride	²Π	C_∞v
817	SeBr	Selenium monobromide
818	BrCl	Bromine monochloride	¹Σ	C_∞v
819	F₂	Fluorine diatomic	¹Σ_g	D_∞h
820	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
821	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
822	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
823	ClF^-	clorine monofluoride anion	²Σ	C_∞v
824	ClF⁺	clorine monofluoride cation	²Π	C_∞v
825	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
826	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
827	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
828	BrF	Bromine monofluoride	¹Σ	C_∞v
829	BrF^-	bromine fluoride anion	²Σ	C_∞v
830	BrF⁺	bromine fluoride cation	²Π	C_∞v
831	BrCl^-	bromine chloride anion	²Σ	C_∞v
832	BrCl⁺	bromine chloride cation	²Π	C_∞v
833	Br₂	Bromine diatomic	¹Σ_g	D_∞h
834	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
835	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
836	HCF	Fluoromethylene	¹A^'	C_s
837	HCF	Fluoromethylene	³A^"	C_s
838	HCCl	Chloromethylene	¹A^'	C_s
839	HCCl	Chloromethylene	³A^"	C_s
840	HSiF	fluorosilylene
841	HSiCl	Chlorosilylene
842	HSiBr	monobromosilylene
843	CHBr	bromomethylene	¹A^'	C_s
844	CHBr	bromomethylene	³A^"	C_s
845	HOF	Hypofluorous acid	¹A^'	C_s
846	DOCl	Hypochlorous acid-d	¹A^'	C_s
847	HOCl	hypochlorous acid	¹A^'	C_s
848	HOCl⁺	hypochlorous acid cation
849	HOBr	Hypobromous acid	¹A^'	C_s
850	HOBr⁺	Hypobromous acid cation	²A^"	C_s
851	F₂H⁺	Fluorine, protonated	¹A^'	C_s
852	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
853	ClFH⁺	Chlorine fluoride, F-protonated
854	FClH⁺	Chlorine fluoride, Cl-protonated
855	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
856	CH₂Br	bromomethyl radical	²A^'	C_s
857	CH₂Br	bromomethyl radical
858	CH₂F	fluoromethyl radical	²A	C_s
859	CH₂F⁺	fluoromethyl cation
860	CH₂Cl⁺	chloromethyl cation
861	CH₂Cl	chloromethyl radical	²A^'	C_s
862	CH₂Cl	chloromethyl radical	²B₁	C_2v
863	NH₂F	monofluoroamine	¹A^'	C_s
864	NH₂Cl	chloramine	¹A^'	C_s
865	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
866	CH₃F⁺	methyl fluoride cation
867	CD₃F	methylfluoride-d3	¹A₁	C_3v
868	CH₃F	Methyl fluoride	¹A₁	C_3v
869	CD₃Cl	methyl chloride d3	¹A₁	C_3v
870	CH₃Cl	Methyl chloride	¹A₁	C_3v
871	CH₃Cl⁺	Methyl chloride cation
872	SiH₃F	monofluorosilane	¹A₁	C_3v
873	SiH₃Cl	chlorosilane	¹A₁	C₁
874	CH₃Br	methyl bromide	¹A₁	C_3v
875	GeH₃F	monofluorogermane
876	GeH₃Cl	monochlorogermane
877	SiH₃Br	bromosilane	¹A₁	C_3v
878	NH₃Cl⁺	protonated monochloroammonia
879	CH₃ClH⁺	methyl chloride, protonated
880	NH₄Cl	Ammonium chloride
881	LiNe⁺	Lithium Neon cation
882	Ne₂	Neon diatomic	¹Σ_g	D_∞h
883	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
884	Ar₂	Argon diatomic	¹S_g	D_∞h
885	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
886	Li₃	Lithium trimer	²B₂	C_2v
887	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
888	C₃	carbon trimer	¹Σ_g	D_∞h
889	C₃	carbon trimer	¹A₁	C_2v
890	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
891	SiC₂	Silicon dicarbide
892	C₃H₃	cyclopropenyl radical	²A^'	C_s
893	C₃H₃	Propargyl radical	²B₁	C_s
894	C₃H₃^-	Propargyl anion	¹A^'	C_s
895	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
896	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
897	C₃H₄	cyclopropene	¹A₁	C_2v
898	CH₂CCH₂	allene	¹A₁	D_2d
899	CH₃CCH	propyne	¹A^'	C_3v
900	C₃H₅	Allyl radical	²A₂	C_2v
901	C₃H₅⁺	Allyl cation	¹A₁	C_2v
902	CH₃CHCH	1-propenyl radical	²A^'	C_s
903	C₃H₆	Cyclopropane	¹A₁^'	D_3h
904	CH₂CHCH₃	Propene	¹A^'	C_s
905	C₃H₇	n-Propyl radical	²A^"	C₁
906	C₃H₇⁺	cyclopropane, protonated
907	CH₃CHCH₃	Isopropyl radical	²A	C₂
908	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
909	C₃H₈	Propane	¹A₁	C_2v
910	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
911	Si₃H₈	trisilane
912	LiCN	lithium cyanide	¹Σ	C*V LiCN
913	LiCN	lithium cyanide	¹A^'	C_s
914	LiCN	lithium cyanide	¹Σ	C*V LiNC
915	NaCN	Sodium Cyanide	¹Σ	C_∞v
916	NaCN	Sodium Cyanide	¹A	C_s
917	NaCN	Sodium Cyanide	¹Σ	C_∞v
918	ZnCN	Zinc monocyanide	²Σ	C_∞v
919	ZnNC	Zinc isocyanide	²Σ	C_∞v
920	AlCN	Aluminum monocyanide
921	AlNC	Aluminum isocyanide
922	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
923	CNN	Diazocarbene
924	NCN	Cyanoimidogen	³Σ_g	D_∞h
925	NCN	Cyanoimidogen	¹Σ_g	D_∞h
926	N₃	azide radical	²Π_g	D_∞h
927	N₃^-	azide anion	¹Σ_G	D_∞h
928	N₃⁺	azide cation	³Σ_g	D_∞h
929	N₃⁺	azide cation	³Σ	C_∞v
930	HCCN	cyanomethylene	³A^"	C_s
931	HCCN	cyanomethylene	³Σ	C_∞v
932	HCCN	cyanomethylene
933	HN₃	hydrogen azide	¹A^'	C_s
934	HN₃⁺	Hydrazoic acid cation
935	HNCNH	diiminomethane	¹A	C₂
936	CH₂N₂	diazirine	¹A₁	C_2v
937	CH₂NN	diazomethane	¹A₁	C_2v
938	NH₂CN	cyanamide	¹A^'	C_s
939	NH₂CN	cyanamide	¹A₁	C_2v
940	HNNNH⁺	1,2-Triazadienium
941	NH₂NN⁺	hydrazoic acid, protonated
942	CH₃CN	Acetonitrile	¹A₁	C_3v
943	CH₃CN^-	acetonitrile anion	²E	C_3v
944	CH₃CN^-	acetonitrile anion	²A^'	C_s
945	CH₃CN⁺	Acetonitrile cation	²E	C_3v
946	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
947	CH₃NC	methyl isocyanide	¹A₁	C_3v
948	CHNCH₂	2H-Azirine
949	CHNHCH	1H-Azirine
950	H₂CCNH	Ethenimine
951	H₂CNCH	methyleneaminomethylene
952	HCCNH₂	Ethynamine
953	HCNCH₂⁺	2H-Azirine cation
954	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
955	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
956	NH₂CNH⁺	cyanamide, cn protonated
957	NH₃CN⁺	cyanamide, amine protonated
958	CH₂CHNH	vinylazine	²A^"	CS cis
959	CH₂CHNH	vinylazine	²A^"	CS trans
960	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
961	NHCHNH₂	aminomethanimine	¹A	C₁
962	C₂H₅N	Aziridine	¹A^'	C₁
963	CH₂CHNH₂	aminoethene	¹A	C₁
964	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
965	CH₃CHNH	ethanimine	¹A^'	CS NH up
966	CH₃CHNH	ethanimine	¹A^'	CS NH down
967	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
968	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
969	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
970	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
971	CH₃CH₂NH₂	Ethylamine
972	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
973	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
974	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
975	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
976	Li₂O	dilithium oxide	¹Σ_g	D_∞h
977	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
978	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
979	Li₂S	dilithium sulfide	¹A₁	C_2v
980	Na₂O	disodium monoxide	¹Σ_g	Linear
981	Na₂O	disodium monoxide	¹A₁	C_2v
982	Na₂S	Sodium sulfide
983	Na₂S	Sodium sulfide
984	LiO₂	Lithium dioxide
985	NaO₂	Sodium superoxide
986	CCO	Dicarbon monoxide	³Σ	C_∞v
987	CCO	Dicarbon monoxide	¹Π	C_∞v
988	CNO^-	fulminate	¹Σ	C_∞v
989	NCO	isocyanato radical	²Π	C_∞v
990	NCO^-	cyanate	¹Σ	C_∞v
991	SCN	thiocyanato radical	²Π	C_∞v
992	SCN^-	thiocyanide anion	¹Σ	C_∞v
993	BO₂	Boron dioxide	²A^'	D_∞h
994	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
995	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
996	N₂O	Nitrous oxide	¹Σ	C_∞v
997	N₂O^-	Nitrous oxide anion	²A^'	C_s
998	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
999	NNS	Nitrogen sulfide	¹Σ	C_∞v
1000	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1001	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1002	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1003	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1004	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1005	OCS	Carbonyl sulfide	¹Σ	C_∞v
1006	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1007	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1008	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1009	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1010	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1011	TiO₂	Titanium dioxide	¹A₁	C_2v
1012	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1013	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1014	OCSe	Carbonyl selenide	¹Σ	C_∞v
1015	SCSe	Carbon sulfide selenide
1016	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1017	CSe₂	Carbon diselenide	¹A₁	D_∞h
1018	NO₂	Nitrogen dioxide	²A₁	C_2v
1019	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1020	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1021	NSO	sulfinyl amidogen
1022	PO₂	Phosphorus dioxide	²A₁	C_2v
1023	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1024	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1025	SNO	Nitrogen oxide sulfide
1026	AsO₂	Aresenic dioxide	²A₁	C_2v
1027	O₃	Ozone	¹A₁	C_s
1028	O₃^-	Ozone anion	²B₁	C_2v
1029	O₃⁺	Ozone cation	²A₁	C_2v
1030	SO₂	Sulfur dioxide	¹A₁	C_2v
1031	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1032	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1033	SSO	Disulfur monoxide	¹A^'	C_s
1034	S₃	Sulfur trimer	¹A₁	C_2v
1035	S₃	Sulfur trimer
1036	S₃^-	Sulfur trimer anion	²B₁	C_2v
1037	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1038	SeO₂	Selenium dioxide	¹A₁	C_2v
1039	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1040	HCCO	ketenyl radical	²Π	C_∞v
1041	HCCO	ketenyl radical	²A^"	C_s
1042	HCNO	fulminic acid	¹Σ	C_∞v
1043	HCNO	fulminic acid	¹A^'	C_s
1044	HNCO	Isocyanic acid	¹A^'	C_s
1045	HOCN	cyanic acid	¹A^'	C_s
1046	HNCS	Isothiocyanic acid
1047	HSCN	thiocyanic acid	¹A^'	C_s
1048	HCO₂^-	formate anion	¹A₁	C_2v
1049	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1050	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1051	HCOO	formate neutral radical	²A^'	C_s
1052	HOCO	Hydrocarboxyl radical	¹A^'	cis
1053	HOCO	Hydrocarboxyl radical	¹A^'	trans
1054	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1055	HNO₂	Nitrous acid	¹A^'	C_s
1056	HNO₂⁺	nitrous acid cation	²A^'	C_s
1057	O₃H⁺	protonated ozone	¹A^'	C_s
1058	O₃H⁺	protonated ozone
1059	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1060	C₂H₂O	Oxirene	¹A₁	C_2v
1061	C₂H₂O	Oxirene
1062	CH₂CO	Ketene	¹A₁	C_2v
1063	CH₂CO⁺	Ketene cation	²B₁	C_2v
1064	HCCOH	ethynol	¹A^'	C_s
1065	CH₂CS	Thioketene
1066	Be(OH)₂	Beryllium hydroxide
1067	Be(OH)₂	Beryllium hydroxide
1068	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1069	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1070	NH₂NO	Nitrosamide	¹A	C₁
1071	CH₂O₂	Dioxirane	¹A₁	C_2v
1072	H₂COO	Dioxymethyl radical	²A^'	C_s
1073	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1074	HCOOH	Formic acid	¹A^'	C_s
1075	HCOOH	Formic acid
1076	H₂O₃	Hydrogen trioxide	¹A	C₂
1077	HSSSH	trisulfane	¹A	C₂
1078	HSSSH	trisulfane	¹A^'	C_s
1079	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1080	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1081	BH₃CO	Borane carbonyl	¹A₁	C_3v
1082	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1083	CH₂CHO	Vinyloxy radical	²A^"	C_s
1084	CH₂COH⁺	ketene, protonated
1085	CH₃CO	Acetyl radical	²A^'	C_s
1086	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1087	CH₂NOH	formaldoxime	¹A^'	C_s
1088	CH₃NO	nitrosomethane	¹A^'	C_s
1089	CHONH₂	formamide	¹A^'	Planar
1090	CHONH₂	formamide	¹A	Non-Planar
1091	CNOH₃	1,2-oxaziridine	¹A	C₁
1092	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1093	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1094	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1095	CHSNH₂	thioformamide
1096	NHCHSH	Methanimidothioic acid
1097	CH₂OOH	CH2OOH radical	²A	C₁
1098	CH₃OO	methylperoxy radical	²A^"	C_s
1099	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1100	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1101	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1102	C₂H₄O⁺	ethylene oxide cation
1103	CH₂CHOH	ethenol	¹A^'	C_s
1104	CH₃CHO	Acetaldehyde	¹A^'	C_s
1105	CH₃CHO⁺	acetaldehyde cation
1106	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1107	C₂H₄S	Thiirane	¹A₁	C_2v
1108	CH₂CHSH	Ethenethiol
1109	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1110	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1111	NH₂CHOH⁺	Formamide, O-protonated
1112	CH₂(OH)₂	methanediol	¹A	C₂
1113	CH₃OOH	Methyl peroxide	¹A	C₁
1114	CH₃SSH	Hydrogen methyl disulfide
1115	HSCH₂SH	Methanedithiol
1116	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1117	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1118	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1119	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1120	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1121	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1122	CH₃OCH₂	methoxymethyl radical	²A	C₁
1123	NH₂CH₂OH	aminomethanol
1124	CH₃CH₂OH	Ethanol	¹A^'	C_s
1125	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1126	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1127	CH₃CH₂SH	ethanethiol	¹A	C₁
1128	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1129	CH₃SCH₃⁺	dimethyl sulfide cation
1130	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1131	CuF₂	Copper difluoride	²Π_g	D_∞h
1132	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1133	FCN	Cyanogen fluoride	¹Σ	C_∞v
1134	ClCN	chlorocyanogen	¹Σ	C_∞v
1135	BrCN	Cyanogen bromide	¹Σ	C_∞v
1136	FBO	Boron monofluoride monoxide
1137	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1138	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1139	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1140	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1141	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1142	BeBr₂	Beryllium bromide
1143	CaBr₂	Calcium dibromide
1144	FCO	Carbonyl fluoride	²A^'	C_s
1145	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1146	ClCO	carbonyl monochloride	²A^'	C_s
1147	BF₂	Boron difluoride radical	²A₁	C_2v
1148	FNO	Nitrosyl fluoride	¹A^'	C_s
1149	ClNO	Nitrosyl chloride	¹A^'	C_s
1150	FNS	Thionitrosyl fluoride	¹A^'	C_s
1151	FSN	Thiazyl fluoride	¹A^'	C_s
1152	OPCl	Phosphorus oxychloride
1153	BrNO	Nitrosyl bromide	¹A^'	C_s
1154	CF₂	Difluoromethylene	¹A₁	D_∞h
1155	CF₂	Difluoromethylene	³B₁	C_2v
1156	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1157	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1158	CFCl	chlorofluoromethylene	¹A^'	C_s
1159	SiF₂	Silicon difluoride	¹A₁	C_2v
1160	SiF₂	Silicon difluoride	³B₁	C_2v
1161	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1162	CCl₂	dichloromethylene	¹A₁	C_2v
1163	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1164	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1165	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1166	GeF₂	Germanium difluoride	¹A₁	C_2v
1167	GeCl₂	Germanium dichloride	¹A₁	C_2v
1168	CBr₂	dibromomethylene	¹A₁	C_2v
1169	CBr₂	dibromomethylene	³B₁	C_2v
1170	FOO	Dioxygen monofluoride radical	²A^"	C_s
1171	FOO⁺	Fluorine dioxide cation
1172	ClOO	chloroperoxy radical	²A^"	C_s
1173	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1174	OClO	Chlorine dioxide	²B₁	D_∞h
1175	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1176	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1177	ClSO	Sulfur chloride oxide	²A^"	C_s
1178	ClS₂	Sulfur chloride	²A^"	C_s
1179	BrOO	Bromine dioxide
1180	OBrO	Bromine dioxide radical	²B₁	C_2v
1181	NF₂	Difluoroamino radical	²B₁	C_2v
1182	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1183	PF₂	Phosphorus difluoride
1184	PF₂⁺	Phosphorus difluoride cation
1185	FClO	chlorosyl fluoride	¹A^'	C_s
1186	F₂O	Difluorine monoxide	¹A₁	C_2v
1187	ClOF	Chlorine hypofluorite	¹A^'	C_s
1188	SF₂	sulfur difluoride	¹A₁	C_2v
1189	SF₂^-	sulfur difluoride anion	²A^'	C_s
1190	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1191	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1192	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1193	SCl₂	Sulfur dichloride	¹A₁	C_2v
1194	SeF₂	Selenium difluoride
1195	BrOCl	Bromine hypochlorite	¹A^'	C_s
1196	SeCl₂	Selenium Dichloride
1197	SBr₂	Sulfur dibromide
1198	SeBr₂	Selenium dibromide
1199	BrOBr	Bromine oxide	¹A₁	C_2v
1200	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1201	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1202	Br₃^-	tribromide anion
1203	SFCl	Sulfur chloride fluoride
1204	HCCF	Fluoroacetylene	¹Σ	C_∞v
1205	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1206	HCCCl	Chloroacetylene	¹Σ	C_∞v
1207	HCCBr	bromoacetylene	¹Σ	C_∞v
1208	HFCO	formyl fluoride	¹A^'	C_s
1209	HFCO⁺	formyl fluoride cation	²A^'	C_s
1210	COHCl	Formyl chloride	¹A^'	C_s
1211	COHBr	Formyl bromide	¹A^'	C_s
1212	BHF₂	Difluoroborane	¹A₁	C_2v
1213	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1214	CHCl₂	dichloromethyl radical	²B₁	C_2v
1215	CHCl₂	dichloromethyl radical	²A^'	C_s
1216	CHF₂	difluoromethyl radical	²A	C_s
1217	CHF₂⁺	difluoromethyl cation
1218	CHFCl	Chlorofluoromethyl radical
1219	CHFCl⁺	Chlorofluoromethyl cation
1220	CHCl₂⁺	dichloromethyl cation
1221	CHBr₂	dibromomethyl radical
1222	HOClO	Chlorous acid	¹A	C₁
1223	NHF₂	difluoramine
1224	NHCl₂	dichloroamine
1225	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1226	CH₂FCl	fluorochloromethane	¹A^'	C_s
1227	SiH₂F₂	difluorosilane
1228	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1229	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1230	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1231	CH₂Br₂	dibromomethane	¹A₁	C_2v
1232	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1233	CH₃MgBr	Methyl Magnesium Bromide
1234	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1235	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1236	C₂H₃Br	vinyl bromide	¹A^'	C_s
1237	CH₂FOH	fluoromethanol
1238	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1239	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1240	CHClCH₃	1-chloroethyl radical	²A	C₁
1241	C₂H₅F	fluoroethane	¹A^'	C_s
1242	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1243	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1244	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1245	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1246	C₄	Carbon tetramer	³Σ_g	D_∞h
1247	C₄	Carbon tetramer
1248	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1249	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1250	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1251	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1252	C₄H₄	cyclobutadiene	¹A_g	D_2h
1253	C₄H₄	Tetrahedrane
1254	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1255	C₄H₆	1-Methylcyclopropene	¹A	C₁
1256	C₄H₆	Cyclobutene	¹A₁	C_2v
1257	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1258	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1259	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1260	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1261	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1262	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1263	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1264	C₄H₈	methylcyclopropane	¹A^'	C_s
1265	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1266	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1267	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1268	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1269	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1270	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1271	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1272	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1273	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1274	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1275	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1276	Li₃N	trilithium nitride	¹A^'	D_3h
1277	Li₃N	trilithium nitride	¹A₁	C_3v
1278	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1279	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1280	P₄	Phosphorus tetramer	¹A₁	T_d
1281	As₄	Arsenic tetramer	¹A₁	T_d
1282	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1283	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1284	H₂CNCN	cyanamide, methylene
1285	HNCCNH	Ethenediimine
1286	C₃H₃N	acrylonitrile	¹A^'	C_s
1287	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1288	CH₃N₃	methyl azide	¹A^'	C_s
1289	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1290	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1291	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1292	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1293	CH₅N₃	Guanidine	¹A	C₁
1294	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1295	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1296	H₂NCHCHNH₂	diaminoethylene
1297	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1298	CH₆N₃⁺	guanidinium	¹A₁	D₃
1299	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1300	CH₇N₃	triaminomethane
1301	C₄H₈	cyclobutane	¹A₁	D_2d
1302	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1303	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1304	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1305	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1306	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1307	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1308	N(SiH₃)₃	trisilylamine
1309	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1310	(CH₃)₃NH⁺	protonated trimethyl amine
1311	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1312	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1313	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1314	ONNO	NO dimer	¹A_g	trans C2H
1315	ONNO	NO dimer	¹A₁	cis C2V
1316	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1317	CO₃	Carbon trioxide	¹A₁	C_2v
1318	CO₃^--	carbonate	¹A₁^'	D_3h
1319	CS₃^--	Carbonotrithioate
1320	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1321	NO₃^-	nitrate anion	¹A₁^'	D_3h
1322	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1323	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1324	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1325	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1326	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1327	SO₃^--	Sulfate dianion
1328	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1329	SeO₃	selenium trioxide	¹A₁^'	D_3h
1330	S₄	Sulfur tetramer
1331	S₄	Sulfur tetramer
1332	S₄	Sulfur tetramer
1333	HCO₃^-	bicarbonate anion
1334	HNO₃	Nitric acid	¹A^'	C_s
1335	HSO₃	Hydroxysulfonyl radical	²A	C₁
1336	NH₂NO₂	nitramide	¹A^'	C_s
1337	C₃H₂O	Propadienal
1338	C₃H₂O	Propadienal
1339	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1340	H₂CO₃	Carbonic acid	¹A₁	C_2v
1341	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1342	H₂SO₃	Sulfurous acid	¹A^'	C_s
1343	C₂H₃NO	Nitrosoethylene
1344	CH₃NCO	methylisocyante
1345	HOCH₂CN	cyanomethanol
1346	CH₃COO^-	acetate anion	¹A^'	eclipsed
1347	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1348	CH₃ONO	Methyl nitrite	¹A^'	C₁
1349	NH₂COOH	Carbamic acid	¹A^'	C_s
1350	NH₂COOH	Carbamic acid	¹A	C₁
1351	H₃BO₃	Boric acid	¹A^'	C_3h
1352	H₃AlO₃	Aluminum hydroxide
1353	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1354	C₃H₄O	allenol	¹A^'	C_s
1355	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1356	CH₂CHCHO	Acrolein	¹A^'	C_s
1357	CH₂CHCHO	Acrolein
1358	NH₂CONH₂	Urea	¹A	C₂
1359	NH₂CONH₂	Urea	¹A^'	C_s
1360	NH₂CONH₂	Urea	¹A₁	C_2v
1361	NH₂CSNH₂	Thiourea	¹A	C₂
1362	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1363	CH₃COOH	Acetic acid	¹A^'	C_s
1364	CH₃OCHO	methyl formate	¹A^'	C_s
1365	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1366	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1367	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1368	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1369	CH₂C(OH)NH₂	1-amino vinyl alchohol
1370	CH₃C(OH)=NH	Ethaninidic acid
1371	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1372	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1373	CH₃CONH₂	Acetamide	¹A^'	C₁
1374	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1375	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1376	CH₃CSNH₂	Ethanethioamide
1377	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1378	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1379	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1380	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1381	C₃H₅OH	Cyclopropanol	¹A	C₁
1382	C₃H₆O	2-Propen-1-ol	¹A	C₁
1383	C₃H₆O	Acetone enol	¹A^'	C_s
1384	C₃H₆O	Oxetane	¹A₁	C_2v
1385	C₃H₆O	Oxetane	¹A^'	C_s
1386	C₃H₆O	Propylene oxide	¹A	C₁
1387	CH₃CH₂CHO	Propanal	¹A^'	C_s
1388	CH₃COCH₃	Acetone	¹A₁	C_2v
1389	CH₃COCH₃^-	acetone anion	²A^'	C_s
1390	C₃H₆S	Thietane	¹A^'	C_s
1391	C₃H₆S	Thiirane, methyl-	¹A	C₁
1392	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1393	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1394	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1395	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1396	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1397	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1398	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1399	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1400	C₃H₇OH	1-Propanol	¹A^'	C_s
1401	C₃H₇OH	1-Propanol
1402	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1403	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1404	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1405	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1406	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1407	Li₂F₂	Lithium fluoride dimer
1408	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1409	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1410	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1411	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1412	FNO₂	Nitryl fluoride	¹A₁	C_2v
1413	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1414	ClNO₂	Nitryl chloride	¹A₁	C_2v
1415	ClONO	chlorine nitrite	¹A^'	CS cis
1416	BrONO	Bromine nitrite	¹A^'	CS trans
1417	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1418	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1419	CF₂O	Carbonic difluoride	¹A₁	C_2v
1420	CF₂O⁺	Carbonic difluoride cation
1421	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1422	CCl₂O	Phosgene	¹A₁	C_2v
1423	Cl₂CS	Thiophosgene	¹A₁	C_2v
1424	COBr₂	Carbonic dibromide	¹A₁	C_2v
1425	BF₃	Borane, trifluoro-	¹A^'	D_3h
1426	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1427	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1428	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1429	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1430	BF₃⁺	boron trifluoride cation
1431	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1432	BClF₂	Chlorodifluoroborane
1433	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1434	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1435	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1436	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1437	BCl₃⁺	Boron Trichloride cation
1438	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1439	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1440	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1441	BBr₃	Boron tribromide	¹A₁^'	D_3h
1442	ClO₃^-	chlorate anion	¹A₁	C_3v
1443	CF₃	Trifluoromethyl radical	²A₁	C_3v
1444	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1445	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1446	CF₂Cl	difluorochloromethyl radical
1447	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1448	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1449	CFCl₂	dichlorofluoromethyl radical
1450	CCl₃	Trichloromethyl radical	²A₁	C₃
1451	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1452	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1453	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1454	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1455	CBr₃	tribromomethyl radical
1456	FOOF	Perfluoroperoxide	¹A	C₂
1457	ClO₂F	Chloryl fluoride	¹A^'	C_s
1458	F₂SO	Thionyl Fluoride	¹A^'	C_s
1459	ClOOCl	Dichlorine dioxide	¹A	C₂
1460	FSSF	Difluorodisulfane	¹A	C₂
1461	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1462	SOCl₂	thionyl chloride	¹A^'	C_s
1463	SSCl₂	Thiothionyl chloride
1464	SeOCl₂	selenium oxychloride	¹A^'	C_s
1465	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1466	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1467	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1468	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1469	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1470	NCl₃	nitrogen trichloride	¹A₁	C_3v
1471	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1472	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1473	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1474	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1475	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1476	ClSSCl	Disulfur dichloride	¹A	C₂
1477	SF₃	Sulfur trifluoride	²A^'	C_s
1478	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1479	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1480	BrF₃	Bromine trifluoride	¹A₁	C_2v
1481	HClO₃	Chloric Acid	¹A^'	C_s
1482	HClO₃	Chloric Acid	¹A	C₁
1483	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1484	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1485	SiHF₃	trifluorosilane
1486	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1487	CDCl₃	trichloromethane-d	¹A₁	C_3v
1488	CHCl₃	Chloroform	¹A₁	C_3v
1489	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1490	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1491	CHFClBr	fluorochlorobromomethane	¹A	C₁
1492	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1493	CHBr₂F	dibromofluoromethane
1494	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1495	CHBr₃	bromoform	¹A₁	C_3v
1496	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1497	AsF₃H⁺	Arsenic trifluoride, protonated
1498	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1499	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1500	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1501	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1502	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1503	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1504	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1505	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1506	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1507	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1508	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1509	CH₃COF	Acetyl fluoride	¹A^'	NULL
1510	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1511	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1512	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1513	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1514	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1515	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1516	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1517	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1518	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1519	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1520	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1521	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1522	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1523	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1524	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1525	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1526	CH₂CHCH₂F	Allyl Fluoride
1527	CH₂CHCH₂F	Allyl Fluoride
1528	CH₃CHCHF	trans-1-Fluoro-1-propene
1529	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1530	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1531	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1532	CH₂FCH₂OH	2-fluoroethanol
1533	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1534	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1535	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1536	CH₂FCH₂CH₃	1-Fluoropropane
1537	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1538	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1539	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1540	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1541	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1542	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1543	B₅H₉	pentaborane9
1544	C₅H₄	pentatetraene
1545	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1546	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1547	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1548	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1549	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1550	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1551	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1552	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1553	C₅H₆	Propellane	¹A₁	D_3h
1554	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1555	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1556	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1557	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1558	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1559	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1560	C₅H₈	1,4-Pentadiene	¹A	C₂
1561	C₅H₈	1-pentyne	¹A^'	C_s
1562	C₅H₈	2,3-Pentadiene	¹A	C₁
1563	C₅H₈	Bicyclo[1.1.1]pentane
1564	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1565	C₅H₈	Cyclopentene	¹A^'	C_s
1566	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1567	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1568	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1569	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1570	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1571	C₅H₁₀	Cyclopentane	¹A	C₁
1572	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1573	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1574	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1575	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1576	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1577	C₅H₁₂	Pentane	¹A₁	C_2v
1578	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1579	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1580	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1581	C₃H₂N₂	Malononitrile	¹A₁	C_s
1582	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1583	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1584	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1585	C₄H₄N	pyrrolide radical	²A₂	C_2v
1586	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1587	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1588	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1589	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1590	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1591	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1592	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1593	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1594	C₄H₅N	Pyrrole	¹A₁	C_2v
1595	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1596	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1597	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1598	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1599	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1600	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1601	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1602	C₅H₈	Spiropentane	¹A₁	D_2d
1603	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1604	C₄H₉N	Pyrrolidine	¹A^'	C_s
1605	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1606	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1607	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1608	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1609	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1610	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1611	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1612	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1613	B₂O₃	diboron trioxide
1614	B₂O₃	diboron trioxide
1615	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1616	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1617	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1618	PO₄^---	phosphate	¹A₁	T_d
1619	SO₄^--	sulfate	¹A₁	T_d
1620	HOONO₂	peroxy nitric acid	¹A	C₁
1621	HSO₄^-	bisulfate anion	¹A^'	C_s
1622	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1623	CHOCOOH	oxo acetic acid	¹A^'	C_s
1624	CHOOCHO	diformyl ether
1625	H₂SO₄	Sulfuric acid	¹A	C₁
1626	H₂SeO₄	Selenic acid	¹A	C₂
1627	C₃H₃NO	Isoxazole	¹A^'	C_s
1628	C₃H₃NO	Oxazole	¹A^'	C_s
1629	C₃H₃NS	Thiazole
1630	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1631	H₃PO₄	Phosphoric Acid	¹A	C₃
1632	C₄H₄O	Furan	¹A₁	C₂
1633	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1634	C₄H₄S	Thiophene	¹A₁	C_2v
1635	C₄H₄Se	selenophene
1636	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1637	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1638	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1639	C₃H₄O₂	propanedial	¹A	C₁
1640	C₃H₄O₂	propenalol	¹A^'	C_s
1641	HOCHCCHOH	allenediol	¹A	C₂
1642	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1643	C₂H₄O₃	trioxolane124	¹A	C₂
1644	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1645	CH₂CHCONH₂	Acrylamide	¹A	C_s
1646	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1647	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1648	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1649	H₂NCH₂COOH	Glycine	¹A^'	C_s
1650	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1651	C₄H₆O	cis-2-butenal	¹A	C_s
1652	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1653	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1654	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1655	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1656	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1657	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1658	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1659	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1660	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1661	CH₂CHSCHCH₂	Divinyl sulfide
1662	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1663	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1664	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1665	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1666	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1667	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1668	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1669	C₃H₇NO	dimethylformamide	¹A^'	C_s
1670	C₃H₇NO	Propanamide	¹A^'	C₁
1671	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1672	C₄H₈O	Cyclobutanol	¹A^'	C₁
1673	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1674	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1675	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1676	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1677	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1678	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1679	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1680	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1681	C₃H₈O₂	Propylene glycol	¹A	C₁
1682	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1683	C₄H₁₀O	1-Butanol	¹A^'	C_s
1684	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1685	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1686	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1687	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1688	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1689	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1690	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1691	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1692	C₄H₉SH	1-Butanethiol
1693	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1694	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1695	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1696	FNO₃	Fluorine nitrate	¹A^'	C_s
1697	ClONO₂	Chlorine nitrate	¹A^'	C_s
1698	BrONO₂	Bromine nitrate	¹A^'	C_s
1699	ClO₄^-	perchlorate anion	¹A₁	T_d
1700	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1701	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1702	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1703	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1704	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1705	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1706	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1707	CF₄	Carbon tetrafluoride	¹A₁	T_d
1708	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1709	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1710	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1711	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1712	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1713	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1714	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1715	CCl₄	Carbon tetrachloride	¹A₁	T_d
1716	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1717	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1718	CBrCl₂F	bromodichlorofluoromethane
1719	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1720	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1721	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1722	CBr₂ClF	dibromochlorofluoromethane
1723	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1724	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1725	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1726	CBr₄	Carbon tetrabromide	¹A₁	T_d
1727	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1728	GeBr₄	Germanium tetrabromide
1729	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1730	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1731	SeF₄	Selenium tetrafluoride
1732	SCl₄	Sulfur tetrachloride
1733	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1734	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1735	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1736	HClO₄	perchloric acid	¹A	C_s
1737	HSO₃F	Fluorosulfonic acid	¹A	C₁
1738	CF₃OH	trifluoromethanol	¹A^'	C_s
1739	CH₂ClCCCl	1,3-dichloropropyne
1740	CHCl₂CCH	3,3-dichloropropyne
1741	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1742	CHCl₂CHO	dichloroacetaldehyde
1743	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1744	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1745	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1746	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1747	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1748	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1749	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1750	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1751	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1752	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1753	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1754	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1755	CH₂FCH₂CH₂F	1,3-difluoropropane
1756	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1757	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1758	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1759	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1760	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1761	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1762	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1763	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1764	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1765	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1766	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1767	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1768	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1769	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1770	C₂H₂N₂O	Furazan
1771	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1772	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1773	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1774	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1775	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1776	C₆H₄	Benzyne	¹A₁	C_2v
1777	C₆H₅	phenyl	²A₁	C_2v
1778	C₆H₅^-	phenyl anion	¹A₁	C_2v
1779	C₆H₆	Prismane
1780	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1781	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1782	C₆H₆	Benzene	¹A_1g	D_6h
1783	C₆H₆	Benzvalene	¹A₁	C_2v
1784	C₆H₆	Dewar Benzene
1785	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1786	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1787	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1788	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1789	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1790	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1791	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1792	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1793	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1794	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1795	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1796	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1797	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1798	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1799	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1800	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1801	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1802	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1803	C₆H₁₀	1-Hexyne	¹A^'	C_s
1804	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1805	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1806	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1807	C₆H₁₀	2-Hexyne	¹A^'	C₁
1808	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1809	C₆H₁₀	cyclohexene	¹A	C₂
1810	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1811	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1812	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1813	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1814	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1815	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1816	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1817	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1818	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1819	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1820	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1821	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1822	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1823	C₆H₁₂	Cyclohexane	¹A	twist boat
1824	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1825	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1826	C₆H₁₂	hex-1-ene	¹A^'	C_s
1827	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1828	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1829	C₆H₁₄	Hexane	¹A_g	C_2h
1830	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1831	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1832	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1833	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1834	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1835	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1836	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1837	CH₃N₅	5-Aminotetrazole	¹A	C₁
1838	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1839	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1840	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1841	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1842	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1843	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1844	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1845	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1846	C₅H₅N	Pyridine	¹A₁	C_2v
1847	B₃N₃H₆	borazine	¹A₁^'	D_3h
1848	C₆H₆	Fulvene	¹A₁	C_2v
1849	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1850	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1851	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1852	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1853	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1854	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1855	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1856	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1857	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1858	C₅H₉N	Pentanenitrile	¹A^'	C_s
1859	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1860	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1861	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1862	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1863	C₅H₁₁N	Piperidine	¹A^'	NH axial
1864	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1865	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1866	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1867	C₂O₄^--	oxalate anion	¹A₁	D_2d
1868	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1869	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1870	C₃H₂O₃	vinylene carbonate
1871	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1872	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1873	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1874	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1875	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1876	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1877	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1878	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1879	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1880	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1881	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1882	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1883	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1884	C₄H₅NS	4-Methylthiazole	¹A	C₁
1885	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1886	C₅H₆O	2H-Pyran
1887	C₅H₆O	2-methylfuran	¹A^'	C_s
1888	C₅H₆O	3-Methylfuran	¹A^'	C_s
1889	C₅H₆O	Pentadienal
1890	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1891	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1892	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1893	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1894	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1895	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1896	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1897	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1898	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1899	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1900	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1901	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1902	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1903	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1904	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1905	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1906	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1907	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1908	C₄H₇NO	Methacrylamide	¹A	C₁
1909	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1910	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1911	C₃H₇ONO	Propyl nitrite	¹A	C₁
1912	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1913	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1914	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1915	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1916	NH₂COOC₂H₅	Urethane	¹A	C₁
1917	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1918	C₅H₈O	Cyclopentanone	¹A	C₂
1919	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1920	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1921	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1922	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1923	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1924	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1925	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1926	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1927	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1928	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1929	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1930	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1931	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1932	C₄H₉NO	Butanamide	¹A	C₁
1933	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1934	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1935	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1936	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1937	C₅H₁₀O	2-Pentanone	¹A	C₁
1938	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1939	C₅H₁₀O	Cyclopentanol	¹A	C₁
1940	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1941	C₅H₁₀O	Pentanal	¹A^'	C₁
1942	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1943	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1944	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1945	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1946	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1947	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1948	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1949	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1950	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1951	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1952	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1953	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1954	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1955	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1956	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1957	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1958	C₅H₁₂O	2-Pentanol	¹A	C₁
1959	C₅H₁₂O	3-Pentanol	¹A	C₁
1960	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1961	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1962	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1963	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1964	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1965	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1966	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1967	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1968	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1969	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1970	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1971	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1972	C₄F₂	difluorobutadiyne
1973	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1974	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1975	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1976	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1977	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1978	C₂ClF₃	Ethene, chlorotrifluoro-
1979	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1980	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1981	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1982	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1983	C₂Br₄	tetrabromoethene
1984	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1985	SiF₅^-	silicon pentafluoride anion
1986	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1987	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1988	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1989	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1990	SF₅	Sulfur pentafluoride	²A₁	C_4v
1991	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1992	BrF₅	bromine pentafluoride	¹A₁	C_4v
1993	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1994	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1995	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1996	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1997	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1998	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1999	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2000	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2001	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2002	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2003	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2004	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2005	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2006	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2007	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2008	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2009	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2010	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2011	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2012	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2013	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2014	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2015	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2016	C₄H₈O₂	Butanoic acid	¹A	C₁
2017	C₆H₅CH₂	benzyl radical	²B₁	C_s
2018	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2019	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2020	C₆H₅CH₃	toluene	¹A^'	C_s
2021	C₇H₈	Norbornadiene	¹A₁	C_2v
2022	C₇H₁₂	Norbornane	¹A₁	C_2v
2023	C₇H₁₄	cycloheptane	¹A	C₂
2024	C₇H₁₆	2-methylhexane	¹A	C₁
2025	C₇H₁₆	3-methylhexane	¹A	C₁
2026	C₇H₁₆	heptane	¹A₁	C_2v
2027	CH(CN)₃	tricyanomethane
2028	HN=C=C(CN)₂	Dicyanoketenimine
2029	C₆H₅NH₂	aniline	¹A^'	C_s
2030	C₆H₁₃N	cyclohexanamine	¹A	C₁
2031	C₆H₁₅N	triethylamine	¹A	C₃
2032	N₂O₅	Dinitrogen pentoxide		C₂
2033	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2034	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2035	C₅H₄O₂	furfural	¹A^'	OCCO cis
2036	C₅H₄O₂	furfural	¹A^'	OCCO trans
2037	C₆H₅O	phenoxy radical	²B₁	C_2v
2038	C₆H₅OH	phenol	¹A^'	C_s
2039	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2040	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2041	C₅H₈O₂	Acetylacetone	¹A	C₂
2042	C₇H₁₀	Norbornene
2043	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2044	C₆H₁₂O	Oxepane
2045	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2046	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2047	F₂CCCF₂	tetrafluoroallene
2048	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2049	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2050	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2051	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2052	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2053	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2054	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2055	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2056	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2057	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2058	C₆H₅Br	bromobenzene	¹A₁	C_2v
2059	C₈H₆	Calicene	¹A₁	C_2v
2060	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2061	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2062	C₈H₆	Pentalene	¹A_g	C_2h
2063	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2064	C₈H₈	cubane	¹A_1G	O_h
2065	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2066	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2067	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2068	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2069	C₈H₁₆	cyclooctane	¹A₁	D_4d
2070	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2071	C₈H₁₈	Octane	¹A_G	C_2h
2072	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2073	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2074	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2075	S₄N₄	Tetrasulfur tetranitride
2076	S₈	Octasulfur	¹A₁	D_4d
2077	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2078	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2079	C₆H₅OCH₃	Anisole	¹A^'	C_s
2080	C₅H₉NO₂	Proline	¹A	C₁
2081	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2082	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2083	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2084	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2085	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2086	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2087	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2088	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2089	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2090	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2091	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2092	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2093	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2094	C₆H₄Cl₂	1,4-dichlorobenzene
2095	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2096	C₉H₈	Indene	¹A^'	C_s
2097	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2098	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2099	C₉H₂₀	Nonane	¹A₁	C_2v
2100	C(CN)₄	tetracyanomethane	¹A₁	T_d
2101	C₅H₄N₄	purine	¹A	C_s
2102	C₈H₇N	Indole	¹A^'	C_s
2103	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2104	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2105	C₆H₅COOH	benzoic acid	¹A^'	C_s
2106	CH₃COC₆H₅	acetophenone	¹A	C₁
2107	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2108	C₃F₆	hexafluoropropene
2109	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2110	C₈H₁₈O	1-Octanol
2111	C₁₀H₈	Azulene	¹A₁	C_2v
2112	C₁₀H₈	naphthalene	¹A_g	D_2h
2113	C₁₀H₁₀	bullvalene
2114	C₁₀H₁₆	adamantane	¹A₁	T_d
2115	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2116	C₁₀H₂₂	Decane	¹A_G	C_2h
2117	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2118	C₄F₆	perfluorobutadiene	¹A	C₂
2119	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2120	C₃F₈	perfluoropropane	¹A₁	C_2v
2121	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2122	C₁₂H₈	biphenylene	¹A_g	D_2h
2123	C₁₂H₁₀	biphenyl	¹A	D₂
2124	C₁₂H₁₀	Heptalene	¹A	C₂
2125	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2126	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2127	S₂F₁₀	disulphur decafluoride
2128	C₁₃H₁₀	Fluorene
2129	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2130	C₁₄H₁₄	Bibenzyl	¹A	C₂
2131	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2132	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2133	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2134	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2135	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2136	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	K	Potassium atom	k
5	K^-	Potassium atom anion	k-
6	K⁺	Potassium atom cation	k+
7	Cu	Copper atom	cu
8	Cu^-	Copper atom anion	cu-
9	Cu⁺	Copper atom cation	cu+
10	KH	Potassium hydride	kh
11	KH⁺	Potassium hydrogen cation	kh+
12	CuH	Copper monohydride	cuh
13	Ca^-	Calcium atom anion	ca-
14	Ca⁺	Calcium atom cation	ca+
15	Zn	Zinc atom	zn
16	Zn^-	Zinc atom anion	zn-
17	Zn⁺	Zinc atom cation	zn+
18	ZnH	Zinc monohydride	znh
19	CaH₂	Calcium Hydride	cah2
20	ZnH₂	Zinc hydride	znh2
21	Ti	Titanium atom	ti
22	Ti^-	Titanium atom anion	ti-
23	Ti⁺	Titanium atom cation	ti+
24	Sn	Tin atom	sn
25	Sn⁺	Tin cation	sn+
26	SiH₄⁺	Silane cation	sih4+
27	SnH₄	Stannane	snh4
28	Sb	Antimony atom	sb
29	SbH	Antimony monohydride	sbh
30	SbH₃	Stibine	sbh3
31	Cr	Chromium atom	cr
32	Te	Tellurium atom	te
33	Te⁺	Tellurium atom cation	te+
34	TeH	Telluryl radical	teh
35	H₂Te	Hydrogen Telluride	h2te
36	Mn	Manganese atom	mn
37	I	Iodine atom	iodine
38	I^-	Iodine atom anion	iodine-
39	I⁺	Iodine atom cation	iodine+
40	HI	Hydrogen iodide	hi
41	HI⁺	Hydrogen iodide cation	hi+
42	H₂I⁺	Iodonium	h2i+
43	Fe	Iron atom	fe
44	Xe	Xenon atom	xe
45	XeH⁺	Xenon, protonated	xeh+
46	Co	Cobalt atom	cobalt
47	Ni	Nickel atom	ni
48	LiK	Lithium Potassium	lik
49	NaK	Sodium Potassium	nak
50	NaK⁺	Sodium Potassium diatomic cation	nak+
51	K₂	Potassium diatomic	k2
52	Cu₂	Copper diatomic	cu2
53	ZnCH₂	Zinc methylene	znch2
54	CuCH₃	monomethyl copper	cuch3
55	ZnCH₃	Zinc monomethyl	znch3
56	TiN	Titanium mononitride	tin
57	SbN	Antimony nitride	sbn
58	KO	Potassium monoxide	ko
59	KO⁺	Potassium monoxide cation	ko+
60	CuO	Copper Monoxide	cuo
61	ZnO	zinc monoxide	zno
62	TeO	Tellurium monoxide	teo
63	Te₂	Tellurium diatomic	te2
64	KOH	Potassium hydroxide	koh
65	CaOH	Calcium monohydroxide	caoh
66	H₂ONH₃	Water Ammonia Dimer	h2onh3
67	KF	Potassium Fluoride	kf
68	KCl	Potassium Chloride	kcl
69	CuF	Copper monofluoride	cuf
70	CuCl	Copper monochloride	cucl
71	KBr	Potassium Bromide	kbr
72	LiI	Lithium Iodide	lii
73	NaI	Sodium Iodide	nai
74	KI	Potassium Iodide	ki
75	CaF	Calcium monofluoride	caf
76	CaCl	calcium monochloride	cacl
77	ZnF^-	Zinc monofluoride anion	znf-
78	ZnF⁺	Zinc monofluoride cation	znf+
79	ZnCl	Zinc monochloride	zncl
80	AlI	Aluminum monoiodide	ali
81	SbF	Antimony monofluoride	sbf
82	SbCl	Antimony monochloride	sbcl
83	IO	Iodine monoxide	io
84	IF	Iodine monofluoride	if
85	ICl	Iodine monochloride	icl
86	IBr	Iodine monobromide	ibr
87	I₂	Iodine diatomic	i2
88	I₂⁺	Iodine diatomic cation	i2+
89	HOI	Hypoiodous acid	hoi
90	FHF	Hydrogen difluoride	fhf
91	CH₃I	methyl iodide	ch3i
92	SiH₃I	Silyl Iodide	sih3i
93	Zn(CH₃)₂	dimethyl zinc	dmz
94	KCN	Potassium cyanide	kcn
95	CuCN	Copper cyanide	cucn
96	HCNN	diazomethyl radical	hcnn
97	NH₂BHNH₂	diaminoborane	nh2bhnh2
98	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
99	SCTe	Carbon sulfide Telluride	scte
100	TeO₂	Tellurium Dioxide	teo2
101	CS₂H⁺	Carbon disulfide, protonated	cs2h+
102	HNNO	nitrosoazane	hnno
103	CH₃CO^-	Acetyl anion	ch3co-
104	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
105	H₂OH₂CO	water formaldehyde dimer	h2oh2co
106	CH₃OHH₂O	methanol water dimer	ch3ohh2o
107	H₂OCH₃OH	water methanol dimer	h2och3oh
108	ZnF₂	Zinc difluoride	znf2
109	ICN	Cyanogen iodide	icn
110	ZnCl₂	Zinc dichloride	zncl2
111	CaF₂	Calcium difluoride	caf2
112	INO	Nitrosyl iodide	ino
113	I₃^-	triiodide	i3-
114	CH₂FI	fluoroiodomethane	ch2fi
115	CH₂ClI	chloroiodomethane	ch2cli
116	CH₂BrI	bromoiodomethane	ch2bri
117	CH₂I₂	Diiodomethane	ch2i2
118	CH₂CHF⁺	fluoroethene cation	ch2chf+
119	C₂H₃I	Vinyl iodide	c2h3i
120	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
121	C₂H₅I	Ethyl iodide	c2h5i
122	XeF₂	Xenon difluoride	xef2
123	B(CH₃)₃	trimethylborane	bme3
124	SiH(CH₃)₃	trimethylsilane	trimsi
125	C₃H₇N	Azetidine	azet
126	Li₂O₂	dilithium dioxide	li2o2
127	Na₂O₂	disodium dioxide	na2o2
128	K₂O₂	dipotassium dioxide	k2o2
129	TeO₃	Tellurium trioxide	teo3
130	C₂H₂CO	cyclopropenone	c2h2co
131	HCCCHO	2-propynal	hcccho
132	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
133	H₂CS₃	thiocarbonic acid	h2cs3
134	C₃H₄O	2-Propyn-1-ol	c107197
135	C₃H₄O	Methylketene	c6004440
136	NH₂CONH₂⁺	Urea cation	urea+
137	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
138	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
139	HCOOHH₂O	Formic acid water dimer	hcoohh2o
140	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
141	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
142	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
143	Na₂F₂	Sodium Fluoride Dimer	na2f2
144	AlBr₃	Aluminum Bromide	albr3
145	ClO₃	Chlorine trioxide	clo3
146	BrO₃^-	Bromate anion	bro3-
147	SbF₃	Antimony Trifluoride	sbf3
148	SbCl₃	Antimony Trichloride	sbcl3
149	AsBr₃	Arsenic tribromide	asbr3
150	NI₃	Nitrogen triiodide	ni3
151	PI₃	Phosphorus triiodide	pi3
152	IF₃	iodone trifluoride	if3
153	CHF₂I	difluoroiodomethane	chf2i
154	CHFClI	fluorochloroiodomethane	chfcli
155	CHCl₂I	dichloroiodomethane	chcl2i
156	CHI₃	Iodoform	chi3
157	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
158	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
159	CH₂CFCH₃	2-fluoropropene	2fpro
160	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
161	C₅H₇	1,3-pentadienyl radical	pdyl
162	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
163	C₂H₃N₃	1H-1,2,4-Triazole	c288880
164	C₄H₅N	2H-pyrrole	pyrrole2
165	C₄H₅N	3H-pyrrole	pyrrole3
166	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
167	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
168	CaCO₃	Calcium Carbonate	caco3
169	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
170	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
171	C₄H₄O⁺	Furan cation	furan+
172	C₄H₈O	Furan, tetrahydro-	thf
173	C₄H₁₀O⁺	1-Butanol cation	butanol1+
174	TiCl₄	Titanium tetrachloride	ticl4
175	CCl₄⁺	Carbon tetrachloride cation	ccl4+
176	CF₃I	trifluoroiodomethane	cf3i
177	CCl₃I	trichloroiodomethane	ccl3i
178	CFClBrI	fluorochlorobromoiodomethane	cfclbri
179	CF₂I₂	difluorodiiodomethane	cf2i2
180	CCl₂I₂	dichlorodiiodomethane	ccl2i2
181	CBr₃I	tribromoiododmethane	cbr3i
182	CI₄	tetraiodomethane	ci4
183	SiI₄	silicon tetraiodide	sii4
184	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
185	CHClCCHCl	1,3-dichloroallene	chclcchcl
186	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
187	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
188	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
189	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
190	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
191	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
192	C₄H₉F	1-fluorobutane	butaf1
193	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
194	XeF₄	Xenon tetrafluoride	xef4
195	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
196	C₆H₆⁺	Benzene cation	c6h6+
197	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
198	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
199	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
200	C₆H₁₂	3-methylenepentane	c760214
201	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
202	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
203	C₅H₅N	E-2,4-pentadienenitrile	bdcn
204	Li₂CO₃	Lithium Carbonate	li2co3
205	C₄H₄O₂	2(5H)-Furanone	furanone
206	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
207	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
208	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
209	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
210	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
211	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
212	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
213	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
214	C₂FCl₃	fluorotrichloroethene	c2fcl3
215	SbCl₅	Antimony pentachloride	sbcl5
216	IF₅	pentafluoroiodine	if5
217	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
218	C₇H₈	cycloheptatriene	cht
219	C₇H₈	Quadricyclane	qucy
220	C₆H₇N	2-Methylpyridine	mp
221	C₆H₁₃N	2-Methylpiperidine	pip2m
222	C₅H₅NO	2(1H)-Pyridinone	c72762006
223	C₅H₅NO	2(3H)-Pyridinone	c9000048
224	C₅H₅NO	2(5H)-Pyridinone	c9000037
225	C₅H₅NO	2-Pyridinol	c109104
226	C₅H₅NO	3(2H)-Pyridinone	c9000004
227	C₅H₅NO	3(4H)-Pyridinone	c9000026
228	C₅H₅NO	3(6H)-Pyridinone	c9000015
229	C₅H₅NO	3-Pyridinol	c109002
230	C₅H₅NO	4(1H)-Pryidinone	c9000060
231	C₅H₅NO	4(3H)-Pryidinone	c9000059
232	C₅H₅NO	4-Pyridinol	c626642
233	C₆H₆O	2,4-Cyclohexadienone	c24599573
234	C₆H₅SH	Benzenethiol	phsh
235	C₄H₈O₂S	Sulfolane	sulfolane
236	CH(C₂H₃)₃	trivinyl methane	tvm
237	C₆H₁₂O	hexanal	c6h12o
238	CF₃COCl	trifluoroacetyl chloride	cf3cocl
239	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
240	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
241	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
242	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
243	CH₃C₆H₄CH₃	meta-xylene	mxylene
244	CH₃C₆H₄CH₃	paraxylene	pxylene
245	C₄O₄^--	squarate dianion	c4o4--
246	C₄H₄N₂O₂	Uracil	uracil
247	C₆H₁₂O₂	Hexanoic acid	hexa
248	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
249	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
250	IF₇	Iodine heptafluoride	if7
251	C₆H₄F₂	metadifluorobenzene	mdfb
252	C₆N₄^-	tetracyanoethylene anion	tcne-
253	Fe(CO)₅	Iron pentacarbonyl	ipc
254	Fe(C₅H₅)₂	ferrocene	fecp2
255	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
256	C₁₂H₈	Acenaphthylene	acenaph
257	C₁₄H₁₀	Phenanthrene	phenanthrene
258	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