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

List of which calculations are completed at CCD /6-31G**

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	HeLi⁺	Helium Lithium cation
288	NeH	neon hydrogen	²Σ	C_∞v
289	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
290	ArH⁺	Argon hydride cation	¹Σ	C_∞v
291	KrH⁺	Protonated Krypton	¹Σ	C_∞v
292	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
295	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
296	NaLi	lithium sodium	¹Σ	C_∞v
297	NaLi^-	lithium sodium anion	²Σ	C_∞v
298	NaLi⁺	lithium sodium cation	²Σ	C_∞v
299	LiK	Lithium Potassium	¹Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	NaK	Sodium Potassium	¹Σ	C_∞v
304	NaK⁺	Sodium Potassium diatomic cation		1
305	K₂	Potassium diatomic	¹Σ_g	D_∞h
306	LiBe	Lithium Beryllium	²Σ	C_∞v
307	LiMg	Lithium magnesium	²Σ	C_∞v
308	NaBe	Sodium Beryllium	²Σ	C_∞v
309	NaMg	Sodium Magnesium	²Σ	C_∞v
310	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
311	Be₂	Beryllium diatomic	³Π_g	D_∞h
312	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
313	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
314	BeMg	Beryllium Magnesium	¹Σ	C_∞v
315	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
316	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
317	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
318	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
319	LiB	Lithium boride	³Π	C_∞v
320	LiAl	Lithium Aluminum
321	NaAl	Sodium aluminum	¹Σ	C_∞v
322	BeB	Beryllium monoboride	²Π	C_∞v
323	B₂	Boron diatomic	³Σ_g	D_∞h
324	B₂	Boron diatomic	¹Σ_g	D_∞h
325	B₂	Boron diatomic	⁵Σ_u	D_∞h
326	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
327	B₂⁺	Boron diatomic cation	²Π	D_∞h
328	BAl	Boron Aluminum	³Σ	C_∞v
329	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
330	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
331	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
332	BGa	Boron Gallium	³Σ	C_∞v
333	AlGa	Aluminum Gallium	³Σ	C_∞v
334	AlGa	Aluminum Gallium	¹Σ	C_∞v
335	Ga₂	Gallium diatomic	³P_iu
336	HBBH	Diborane(2)	³Σ_G	D_∞h
337	LiBH₄	Lithium borohydride	¹A₁	C_3v
338	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
339	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
340	B₂H₆	Diborane	¹A_g	D_2h
341	B₂H₆⁺	Diborane cation
342	Al₂H₆	dialane	¹A_G	D_2h
343	Ga₂H₆	digallane	¹A_G	D_2h
344	LiC	Lithium Carbide	⁴Σ	C_∞v
345	BeC	Beryllium Carbide	³Σ^-	C_∞v
346	BeC	Beryllium Carbide
347	CaC	Calcium monocarbide
348	BC	boron monocarbide	⁴Σ^-	C_∞v
349	BC	boron monocarbide	²Π	C_∞v
350	BC^-	boron monocarbide anion	³Π_u	C_∞v
351	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
352	BC⁺	boron monocarbide cation	³Σ	C_∞v
353	BC⁺	boron monocarbide cation	¹Σ	C_∞v
354	AlC	Aluminum carbide	⁴Σ	C_∞v
355	BSi	Boron silicide	⁴Σ	C_∞v
356	BSi	Boron silicide	²Σ	C_∞v
357	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
358	C₂	Carbon diatomic	³Π_u	D_∞h
359	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
360	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
361	C₂⁺	carbon diatomic cation	²Π	D_∞h
362	SiC	silicon monocarbide	³Σ	C_∞v
363	SiC	silicon monocarbide	¹Σ	C_∞v
364	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
365	SiC⁺	silicon monocarbide cation	²Π	C_∞v
366	Si₂	Silicon diatomic	¹Σ_g	D_∞h
367	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
368	Si₂⁺	silcon diatomic cation	²Π	D_∞h
369	GeC	Germanium monocarbide	¹Σ	C_∞v
370	GeC	Germanium monocarbide
371	SiGe	Silicon Germanium
372	Ge₂	Germanium diatomic	³Σ_g	D_∞h
373	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
374	C₂H	Ethynyl radical	²Σ	C_∞v
375	C₂H^-	Ethynyl anion	¹Σ	C_∞v
376	C₂H⁺	Ethynyl cation	³Π	C_∞v
377	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
378	ZnCH₂	Zinc methylene	³B₁	C_2v
379	ZnCH₂	Zinc methylene	¹A₁	C_2v
380	ZnCH₂	Zinc methylene	¹A^'	C_s
381	C₂H₂	Acetylene	¹Σ_g	D_∞h
382	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
383	C₂H₂⁺	acetylene cation
384	CCH₂	vinylidene	¹A₁	C_2v
385	CCH₂	vinylidene	³B₂	C_2v
386	H₂CC^-	vinylidene anion
387	HCCH^-	acetylene anion
388	HCCH^-	acetylene anion
389	Si₂H₂	disilyne
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	CH₃Li	methyl lithium	¹A₁	C_3v
394	CuCH₃	monomethyl copper	¹A₁	C_3v
395	ZnCH₃	Zinc monomethyl	²A₁	C_3v
396	CH₂BH	methyleneborane	¹A₁	C_2v
397	C₂H₃	vinyl	²A^'	C_s
398	C₂H₃^-	vinyl anion	¹A^'	C_s
399	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
400	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
401	C₂H₄	Ethylene	¹A_g	D_2h
402	C₂H₄^-	Ethylene anion	²B_2g	D_2h
403	C₂H₄^-	Ethylene anion	²A_g	C_2h
404	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
405	C₂H₄⁺	Ethylene cation	²B₃	D₂
406	CH₃CH	methylmethylene	³A^"	C_s
407	CH₂SiH₂	silaethylene	¹A₁	C_2v
408	Si₂H₄	Disilene
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	CH₃BH₂	methylborane	¹A^'	C_s
412	C₂H₅	Ethyl radical	²A^'	C_s
413	C₂H₅^-	Ethyl anion	¹A^'	C_s
414	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
415	C₂H₆	Ethane	¹A_1g	D_3d
416	C₂H₆	Ethane	¹A₁^'	D_3h
417	C₂H₆⁺	ethane cation	²B_g	C_2h
418	C₂H₆⁺	ethane cation	²A_g	C_i
419	Si₂H₆	disilane	¹E_u	D_3d
420	GeH₃CH₃	methyl germane	¹A₁	C_3v
421	C₂H₇⁺	Ethane, protonated	¹A	C₂
422	LiN	Lithium Nitride	³Σ	C_∞v
423	LiN	Lithium Nitride	¹Σ	C_∞v
424	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
425	LiP	Lithium monophosphide
426	LiP	Lithium monophosphide
427	BeN	Beryllium mononitride	⁴Σ	C_∞v
428	BeN	Beryllium mononitride	²Π	C_∞v
429	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
430	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
431	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
432	MgN	Magnesium Nitride
433	MgN	Magnesium Nitride
434	BN^-	boron nitride anion	²Σ	C_∞v
435	AlN^-	aluminum mononitride anion	²Σ	C_∞v
436	AlN⁺	aluminum mononitride cation	²Π	C_∞v
437	BP	Boron monophosphide	³Π	C_∞v
438	BP	Boron monophosphide	¹Σ	C_∞v
439	AlP	Aluminum monophosphide	³Σ	C_∞v
440	AlP	Aluminum monophosphide	³Π	C_∞v
441	AlP	Aluminum monophosphide	¹Σ	C_∞v
442	GaN	Gallium mononitride	³Π	C_∞v
443	GaN	Gallium mononitride	¹Σ	C_∞v
444	GaP	Gallium monophosphide	³Σ	C_∞v
445	GaP	Gallium monophosphide	¹Σ	C_∞v
446	GaAs	Gallium arsenide	³Π
447	GaAs	Gallium arsenide	¹Σ
448	BN	boron nitride	³Π	C_∞v
449	BN	boron nitride	¹Σ	C_∞v
450	BN⁺	boron nitride cation	²Π	C_∞v
451	AlN	Aluminum nitride	³Π_i	C_∞v
452	AlN	Aluminum nitride	¹Σ	C_∞v
453	CN	Cyano radical	²Σ	C_∞v
454	CN^-	cyanide anion	¹Σ	C_∞v
455	CN⁺	Cyano cation	¹Σ	C_∞v
456	CP^-	carbon monophosphide anion	¹Σ	C_∞v
457	CP⁺	carbon monophosphide cation	³Σ	C_∞v
458	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
459	SiN^-	silicon mononitride anion	¹Σ	C_∞v
460	SiN⁺	silicon mononitride cation	³Π	C_∞v
461	SiP	Silicon monophosphide	²Π	C_∞v
462	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
463	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
464	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
465	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
466	N₂	Nitrogen diatomic
467	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
468	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
469	PN	Phosphorus mononitride	¹Σ	C_∞v
470	PN^-	phosphorus nitride anion	²Π	C_∞v
471	PN⁺	phosphorus nitride cation	²Π	C_∞v
472	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
473	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
474	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
475	AsN	Arsenic mononitride	¹Σ	C_∞v
476	AsP	Arsenic monophosphide	¹Σ	C_∞v
477	As₂	Arsenic diatomic	¹Σ_g	D_∞h
478	HNB	hydrogen nitrogen boron	²Σ	C_∞v
479	HNC	hydrogen isocyanide	¹Σ	C_∞v
480	HCN	Hydrogen cyanide	¹Σ	C_∞v
481	HCN^-	Hydrogen cyanide anion	²A^'	C_s
482	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
483	HNC⁺	hydrogen isocyanide cation
484	HCP⁺	Phosphaethyne cation
485	NNH	Dinitrogen monohydride	²A^'	C_s
486	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
487	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
488	LiNH₂	lithium amide
489	HBNH	Boranimine	¹Σ	C_∞v
490	CNH₂	Aminomethylidyne radical	²B₂	C_2v
491	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
492	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
493	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
494	HCNH	methyleneazane	²A^'	CS cis
495	HCNH	methyleneazane	²A^'	CS trans
496	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
497	H₂NN	Isodiazene
498	N₂H₂	(E)-diazene	¹A_g	C_2h
499	N₂H₂	(Z)-Diazene	¹A₁	C_2v
500	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
501	CH₂NH	Methanimine	¹A^'	C_s
502	CH₂NH⁺	Methanimine cation
503	CHNH₂	aminomethylene
504	CHNH₂⁺	Aminocarbene cation
505	CH₂PH	Phosphaethene	¹A^'	C_s
506	BH₂NH₂	Boranamine
507	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
508	N₂H₄	Hydrazine	¹A	C₂
509	N₂H₄⁺	hydrazine cation	²A_G	C_2h
510	CH₃NH₂	methyl amine	¹A^'	C_s
511	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
512	SiH₃NH₂	Silane, amino
513	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
514	BH₃PH₃	borane phosphine
515	BH₃NH₃	borane ammonia	¹A₁	C_3v
516	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
517	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
518	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
519	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
520	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
521	N₂H₇⁺	ammonia ammonium dimer
522	LiO	lithium oxide	²Σ	C_∞v
523	LiO^-	lithium oxide anion	¹Σ	C_∞v
524	LiO^-	lithium oxide anion	³Σ	C_∞v
525	LiO⁺	lithium oxide cation	³Σ	C_∞v
526	LiO⁺	lithium oxide cation	¹Σ	C_∞v
527	LiS	Lithium monosulfide	²Π	C_∞v
528	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
529	NaO	sodium monoxide	²Σ	C_∞v
530	NaO^-	sodium oxide anion	¹Σ	C_∞v
531	NaO⁺	sodium oxide cation	³Σ	C_∞v
532	KO	Potassium monoxide	²Σ	C_∞v
533	KO⁺	Potassium monoxide cation	³Σ	C_∞v
534	NaS	Sodium sulfide	²Π	C_∞v
535	CuO	Copper Monoxide	²Π	C_∞v
536	LiSe	Lithium monoselenide
537	BeO	beryllium oxide	¹Σ	C_∞v
538	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
539	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
540	MgO^-	magnesium oxide anion	²Σ	C_∞v
541	MgO⁺	magnesium oxide cation	²Π	C_∞v
542	CaO	Calcium monoxide	¹Σ	C_∞v
543	MgS^-	magnesium sulfide anion	²Σ	C_∞v
544	MgS⁺	magnesium sulfide cation	²Π	C_∞v
545	CaS	Calcium sulfide	¹Σ	C_∞v
546	ZnO	zinc monoxide	¹Σ	C_∞v
547	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
548	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
549	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
550	BO	boron monoxide	²Σ	C_∞v
551	BO^-	boron monoxide anion	¹Σ	C_∞v
552	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
553	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
554	BS^-	boron monosulfide anion	¹Σ	C_∞v
555	BS⁺	boron monosulfide cation	¹Σ	C_∞v
556	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
557	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
558	ScO	Scandium monoxide	²Σ	C_∞v
559	GaO	Gallium monoxide	²Σ	C_∞v
560	GaS	Gallium monosulfide
561	BO⁺	boron monoxide cation	¹Σ	C_∞v
562	CO	Carbon monoxide	¹Σ	C_∞v
563	CO	Carbon monoxide	³Π	C_∞v
564	CO^-	carbon monoxide anion	²Π	C_∞v
565	CO⁺	carbon monoxide cation	²Σ	C_∞v
566	CS	carbon monosulfide	¹Σ	C_∞v
567	CS^-	carbon monosulfide anion	²Π	C_∞v
568	CS⁺	carbon monosulfide cation	²Σ	C_∞v
569	SiO	Silicon monoxide	¹Σ	C_∞v
570	SiO^-	silicon monoxide anion	²Π	C_∞v
571	SiO⁺	silicon monoxide cation	²Σ	C_∞v
572	SiS	silicon monosulfide	¹Σ	C_∞v
573	SiS^-	silicon monosulfide anion	²Π	C_∞v
574	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
575	TiO	Titanium monoxide	³Δ	C_∞v
576	CSe	Carbon monoselenide	¹Σ	C_∞v
577	CSe^-	Carbon monoselenide anion	²Π	C_∞v
578	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
579	GeO	Germanium monoxide	¹Σ	C_∞v
580	GeS	Germanium monosulfide	¹Σ	C_∞v
581	SiSe	Silicon Monoselenide
582	SiSe⁺	Silicon Monoselenide cation
583	GeSe	Germanium monoselenide
584	NO	Nitric oxide	²Π	C_∞v
585	NO^-	nitric oxide anion	³Σ	C_∞v
586	NO^-	nitric oxide anion	¹Δ	C_∞v
587	NO⁺	nitric oxide cation	¹Σ	C_∞v
588	NS	Mononitrogen monosulfide	²Π	C_∞v
589	NS^-	nitrogen sulfide anion	³Σ	C_∞v
590	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
591	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
592	PO	Phosphorus monoxide	²Π	C_∞v
593	PO^-	phosphorus monoxide anion	³Σ	C_∞v
594	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
595	PS	phosphorus sulfide	²Σ	C_∞v
596	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
597	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
598	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
599	VO	Vanadium monoxide	⁴Σ^-
600	AsO	Arsenic monoxide	²Π	C_∞v
601	NSe	Nitrogen monoselenide	²Π	C_∞v
602	AsS	Arsenic monosulfide	²Π	C_∞v
603	PSe	Phosphorus monoselenide	²Π	C_∞v
604	AsSe	Arsenic monoselenide	²Π	C_∞v
605	O₂	Oxygen diatomic	³Σ_g	D_∞h
606	O₂	Oxygen diatomic	¹Δ_g	D_∞h
607	O₂^-	oxygen diatomic anion	²Π	D_∞h
608	O₂^--	dioxygen dianion
609	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
610	SO	Sulfur monoxide	³Σ	C_∞v
611	SO	Sulfur monoxide	¹Σ	C_∞v
612	SO^-	sulfur monoxide anion	²Π	C_∞v
613	SO⁺	sulfur monoxide cation	²Π	C_∞v
614	S₂	Sulfur diatomic	³Σ_g	D_∞h
615	S₂	Sulfur diatomic	¹Σ	D_∞h
616	S₂^-	sulfur diatomic anion	²Π	D_∞h
617	S₂⁺	sulfur diatomic cation	²Π	D_∞h
618	SeO	Selenium monoxide	³Σ	C_∞v
619	SeO	Selenium monoxide	¹?	C_∞v
620	SeO^-	selenium monoxide anion	²Π	C_∞v
621	SeO⁺	selenium monoxide cation	²Π	C_∞v
622	SeS	Selenium monosulfide	³Σ	C_∞v
623	SeS^-	selenium monosulfide anion	²Π	C_∞v
624	SeS⁺	selenium monosulfide cation	²Π	C_∞v
625	Se₂	Selenium diatomic	³Σ_g	D_∞h
626	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
627	Se₂^-	selenium diatomic anion	²Π	D_∞h
628	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
629	LiOH	lithium hydroxide	¹Σ	C_∞v
630	KOH	Potassium hydroxide	¹Σ	C_∞v
631	BeOH	beryllium monohydroxide	²A^'	C_s
632	BeOH	beryllium monohydroxide	²Σ	C_∞v
633	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
634	HBO	Boron hydride oxide	¹Σ	C_∞v
635	HBS	hydrogen boron sulfide	¹Σ	C_∞v
636	COH	Hydroxymethylidyne
637	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
638	HCO	Formyl radical	²A^'	C_s
639	HCO^-	formyl anion	¹A^'	C_s
640	HCO⁺	Formyl cation	¹Σ	C_∞v
641	HCS	Thioformyl radical	²A^'	C_s
642	HCS^-	Thioformyl anion	¹A^'	C_s
643	HCS⁺	Thioformyl cation	¹Σ	C_∞v
644	HNO	Nitrosyl hydride	¹A^'	C_s
645	HNO^-	Nitrosyl hydride anion	²A^"	C_s
646	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
647	NOH	Hydroxyimidogen	³A^"	C_s
648	NOH⁺	O-protonated nitric oxide	²A^'	C_s
649	HNS	Sulfur imide	¹A^'	C_s
650	HNS^-	Sulfur imide anion	²A	C_s
651	HO₂	Hydroperoxy radical	²A^"	C_s
652	HO₂^-	Hydroperoxy anion	¹A^'	C_s
653	HO₂⁺	Hydroperoxy cation	³A^"	C_s
654	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
655	HSO⁺	Sulfur Monoxide, S-protonated
656	SOH	Sulfur Hydroxide
657	SOH⁺	Sulfur Monoxide, protonated
658	HS₂	Thiosulfeno radical	²A^"	C_s
659	H₂CO	Formaldehyde	¹A₁	C_2v
660	H₂CO^-	formaldehyde anion	²A^'	C_s
661	H₂CO^-	formaldehyde anion
662	H₂CO⁺	formaldehyde cation	²B₂	C_2v
663	HOCH	hydroxycarbene	¹A^'	CS trans
664	HOCH	hydroxycarbene	¹A^'	CS cis
665	H₂CS	Thioformaldehyde	¹A₁	C_2v
666	H₂CS^-	thioformaldehyde anion
667	H₂CS^-	thioformaldehyde anion
668	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
669	H₂CSe	Selenoformaldehyde
670	H₂NO	nitroxide	²B₁	C_2v
671	H₂NO	nitroxide	²A^'	C_s
672	H₂O₂	Hydrogen peroxide	¹A	C₂
673	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
674	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
675	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
676	H₂OO	water oxide
677	HOSH	hydrogen thioperoxide
678	H₂S₂	Disulfane	¹A	C₂
679	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
680	H₂Se₂	hydrogen diselenide
681	CH₂OH	Hydroxymethyl radical	²A	C₁
682	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
683	CH₃O^-	methoxy anion	¹A₁	C_3v
684	CH₃O⁺	Methoxy cation	³A₁	C_3v
685	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
686	NH₂OH	hydroxylamine	¹A^'	C_s
687	NH₂OH⁺	Hydroxylamine cation
688	NH₃O	Ammonia Oxide	¹A₁	C_3v
689	H₂POH	Phosphinous acid	¹A₁^'	CS trans
690	H₂POH	Phosphinous acid	¹A₁^'	CS cis
691	H₃PO	Phosphine oxide	¹A₁	C_3v
692	NH₂SH	Thiohydroxylamine
693	NH₂SH	Thiohydroxylamine
694	NH₃S	sulfidoazane
695	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
696	CH₃OH	Methyl alcohol	¹A^'	C_s
697	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
698	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
699	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
700	CH₃OH⁺	Methyl alcohol cation	²A	C₁
701	CH₃SH	Methanethiol	¹A^'	C_s
702	CH₃SH⁺	Methanethiol cation	²A^"	C_s
703	SiH₃OH	silanol
704	CH₃SeH	Methane selenol	¹A^'	C_s
705	NH₂OH₂⁺	protonated hydroxylamine
706	NH₃OH⁺	N-protonated hydroxylamine
707	H₂OH₂O	water dimer	¹A^'	C_s
708	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
709	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
710	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
711	LiF	lithium fluoride	¹Σ	C_∞v
712	LiCl	lithium chloride	¹Σ	C_∞v
713	LiCl^-	lithium chloride anion	²Σ	C_∞v
714	LiCl⁺	lithium chloride cation	²Π	C_∞v
715	NaF	sodium fluoride	¹Σ	C_∞v
716	NaF^-	sodium fluoride anion	²Σ	C_∞v
717	NaF⁺	sodium fluoride cation	²Σ	C_∞v
718	KF	Potassium Fluoride	¹Σ	C_∞v
719	NaCl	Sodium Chloride	¹Σ	C_∞v
720	NaCl^-	sodium chloride anion	²Σ	C_∞v
721	NaCl⁺	sodium chloride cation	²Π	C_∞v
722	KCl	Potassium Chloride	¹Σ	C_∞v
723	CuF	Copper monofluoride	¹Σ	C_∞v
724	LiBr	Lithium Bromide	¹Σ	C_∞v
725	LiBr^-	lithium bromide anion	²Σ	C_∞v
726	LiBr⁺	lithium bromide cation	²Π	C_∞v
727	CuCl	Copper monochloride	¹Σ	C_∞v
728	NaBr	Sodium Bromide	¹Σ	C_∞v
729	NaBr^-	sodium bromide anion	²Σ	C_∞v
730	NaBr⁺	sodium bromide cation	²Π	C_∞v
731	KBr	Potassium Bromide	¹Σ	C_∞v
732	LiF^-	lithium fluoride anion	²Σ	C_∞v
733	LiF⁺	lithium fluoride cation	²Π	C_∞v
734	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
735	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
736	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
737	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
738	CaF	Calcium monofluoride	²Σ	C_∞v
739	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
740	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
741	CaCl	calcium monochloride	²Σ	C_∞v
742	TiCl	Titanium Monochloride	⁴Σ	C_∞v
743	ZnF	Zinc monofluoride	²Σ	C_∞v
744	ZnCl	Zinc monochloride	²Σ	C_∞v
745	CaBr	Calcium monobromide
746	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
747	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
748	BF	Boron monofluoride	¹Σ	C_∞v
749	BF^-	Boron monofluoride anion	²Π	C_∞v
750	BF⁺	Boron monofluoride cation	²Σ	C_∞v
751	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
752	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
753	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
754	BCl^-	boron monochloride anion	²Π	C_∞v
755	BCl⁺	boron monochloride cation	²Σ	C_∞v
756	AlCl	Aluminum monochloride	¹Σ	C_∞v
757	AlCl^-	aluminum monochloride anion	²Π	C_∞v
758	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
759	ScF	Scandium monofluoride	¹Σ	C_∞v
760	BBr	Boron monobromide	¹Σ	C_∞v
761	GaF	Gallium monofluoride	¹Σ	C_∞v
762	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
763	AlBr	Aluminum monobromide
764	GaCl	Gallium monochloride	¹Σ_G	C_∞v
765	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
766	GaBr	Gallium monobromide
767	CF	Fluoromethylidyne	²Π	C_∞v
768	CF^-	carbon monofluoride anion	³Σ	C_∞v
769	CF^-	carbon monofluoride anion	¹Σ	C_∞v
770	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
771	CCl^-	carbon monochloride anion	³Σ	C_∞v
772	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
773	SiF	silicon monofluoride	²Π	C_∞v
774	SiF^-	silicon monofluoride anion	³Σ	C_∞v
775	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
776	SiCl	Clorosilylidyne	²Π	C_∞v
777	SiCl^-	silicon monochloride anion	³Σ	C_∞v
778	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
779	CBr	Carbon monobromide	²Π	C_∞v
780	GeF	Germanium monofluoride	²Π	C_∞v
781	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
782	GeCl	Germanium monochloride	²Π	C_∞v
783	GeCl⁺	Germanium monochloride cation
784	SiBr	Silicon monobromide	²Π	C_∞v
785	SiBr⁺	Silicon monobromide cation
786	NF	nitrogen fluoride	¹Σ	C_∞v
787	NF^-	nitrogen monofluorine anion	²Π	C_∞v
788	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
789	NCl	nitrogen monochloride	³Σ	C_∞v
790	NCl	nitrogen monochloride	¹Σ	C_∞v
791	NCl^-	nitrogen monochloride anion	²Π	C_∞v
792	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
793	PF	phosphorus monofluoride	¹Δ	C_∞v
794	PF^-	phosphorus monofluoride anion	²Π	C_∞v
795	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
796	PCl	phosphorus chloride	¹Σ	C_∞v
797	PCl^-	phosphorus monochloride anion	²Π	C_∞v
798	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
799	AsF	Arsenic monofluoride	³Σ	C_∞v
800	AsF	Arsenic monofluoride	¹Δ	C_∞v
801	NBr	nitrogen monobromide	³Σ^-	C_∞v
802	AsCl	Arsenic monochloride	³Σ	C_∞v
803	PBr	Phosphorus monobromide
804	FO	Oxygen monofluoride	²Π	C_∞v
805	FO^-	flourine oxide anion	¹Σ	C_∞v
806	FO⁺	fluorine monoxide cation	³Σ	C_∞v
807	ClO	Monochlorine monoxide	²Π	C_∞v
808	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
809	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
810	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
811	SF	Monosulfur monofluoride	²Π	C_∞v
812	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
813	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
814	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
815	SCl	sulfur monochloride	²Π	C_∞v
816	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
817	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
818	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
819	BrO	Bromine monoxide	²Π	C_∞v
820	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
821	BrO⁺	Bromine monoxide cation
822	SeF	Selenium monofluoride	²Π	C_∞v
823	SBr	Sulfur monobromide radical
824	SBr⁺	Sulfur monobromide cation
825	SeCl	Selenium monochloride	²Π	C_∞v
826	SeBr	Selenium monobromide
827	BrCl	Bromine monochloride	¹Σ	C_∞v
828	F₂	Fluorine diatomic	¹Σ_g	D_∞h
829	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
830	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
831	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
832	ClF⁺	clorine monofluoride cation	²Π	C_∞v
833	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
834	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
835	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
836	BrF	Bromine monofluoride	¹Σ	C_∞v
837	BrF^-	bromine fluoride anion	²Σ	C_∞v
838	BrF⁺	bromine fluoride cation	²Π	C_∞v
839	BrCl^-	bromine chloride anion	²Σ	C_∞v
840	BrCl⁺	bromine chloride cation	²Π	C_∞v
841	Br₂	Bromine diatomic	¹Σ_g	D_∞h
842	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
843	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
844	HCF	Fluoromethylene	¹A^'	C_s
845	HCF	Fluoromethylene	³A^"	C_s
846	HCCl	Chloromethylene	¹A^'	C_s
847	HCCl	Chloromethylene	³A^"	C_s
848	HSiF	fluorosilylene
849	HSiCl	Chlorosilylene
850	HSiBr	monobromosilylene
851	CHBr	bromomethylene	¹A^'	C_s
852	CHBr	bromomethylene	³A^"	C_s
853	HOF	Hypofluorous acid	¹A^'	C_s
854	HOCl	hypochlorous acid	¹A^'	C_s
855	HOCl⁺	hypochlorous acid cation
856	HOBr	Hypobromous acid	¹A^'	C_s
857	HOBr⁺	Hypobromous acid cation	²A^"	C_s
858	F₂H⁺	Fluorine, protonated	¹A^'	C_s
859	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
860	ClFH⁺	Chlorine fluoride, F-protonated
861	FClH⁺	Chlorine fluoride, Cl-protonated
862	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
863	CH₂Br	bromomethyl radical	²A^'	C_s
864	CH₂Br	bromomethyl radical
865	CH₂F	fluoromethyl radical	²A	C_s
866	CH₂F⁺	fluoromethyl cation
867	CH₂Cl⁺	chloromethyl cation
868	CH₂Cl	chloromethyl radical	²A^'	C_s
869	CH₂Cl	chloromethyl radical	²B₁	C_2v
870	NH₂F	monofluoroamine	¹A^'	C_s
871	NH₂Cl	chloramine	¹A^'	C_s
872	CH₃F⁺	methyl fluoride cation
873	CD₃F	methylfluoride-d3	¹A₁	C_3v
874	CH₃F	Methyl fluoride	¹A₁	C_3v
875	CD₃Cl	methyl chloride d3	¹A₁	C_3v
876	CH₃Cl	Methyl chloride	¹A₁	C_3v
877	CH₃Cl⁺	Methyl chloride cation
878	SiH₃F	monofluorosilane	¹A₁	C_3v
879	SiH₃Cl	chlorosilane	¹A₁	C₁
880	CH₃Br	methyl bromide	¹A₁	C_3v
881	GeH₃F	monofluorogermane
882	GeH₃Cl	monochlorogermane
883	SiH₃Br	bromosilane	¹A₁	C_3v
884	NH₃Cl⁺	protonated monochloroammonia
885	CH₃ClH⁺	methyl chloride, protonated
886	NH₄Cl	Ammonium chloride
887	LiNe⁺	Lithium Neon cation
888	Ne₂	Neon diatomic	¹Σ_g	D_∞h
889	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
890	Ar₂	Argon diatomic	¹S_g	D_∞h
891	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
892	Li₃	Lithium trimer	²B₂	C_2v
893	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
894	C₃	carbon trimer	¹Σ_g	D_∞h
895	C₃	carbon trimer	¹A₁	C_2v
896	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
897	SiC₂	Silicon dicarbide
898	C₃H₃	cyclopropenyl radical	²A^'	C_s
899	C₃H₃^-	Propargyl anion	¹A^'	C_s
900	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
901	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
902	C₃H₄	cyclopropene	¹A₁	C_2v
903	CH₂CCH₂	allene	¹A₁	D_2d
904	CH₃CCH	propyne	¹A^'	C_3v
905	C₃H₅	Allyl radical	²A₂	C_2v
906	C₃H₅	Allyl radical	²A^"	C_s
907	C₃H₅⁺	Allyl cation	¹A₁	C_2v
908	CH₃CHCH	1-propenyl radical	²A^'	C_s
909	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
910	C₃H₆	Cyclopropane	¹A₁^'	D_3h
911	CH₂CHCH₃	Propene	¹A^'	C_s
912	C₃H₇	n-Propyl radical	²A^"	C₁
913	C₃H₇⁺	cyclopropane, protonated
914	CH₃CHCH₃	Isopropyl radical	²A	C₂
915	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
916	C₃H₈	Propane	¹A₁	C_2v
917	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
918	Si₃H₈	trisilane
919	LiCN	lithium cyanide	¹Σ	C*V LiCN
920	LiCN	lithium cyanide	¹A^'	C_s
921	LiCN	lithium cyanide	¹Σ	C*V LiNC
922	NaCN	Sodium Cyanide	¹Σ	C_∞v
923	NaCN	Sodium Cyanide	¹A	C_s
924	NaCN	Sodium Cyanide	¹Σ	C_∞v
925	KCN	Potassium cyanide	¹Σ	C_∞v
926	KCN	Potassium cyanide	¹Σ	C_∞v
927	KCN	Potassium cyanide	¹A^'	C_s
928	ZnCN	Zinc monocyanide	²Σ	C_∞v
929	ZnNC	Zinc isocyanide	²Σ	C_∞v
930	AlCN	Aluminum monocyanide
931	AlNC	Aluminum isocyanide
932	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
933	CNN	Diazocarbene
934	NCN	Cyanoimidogen	³Σ_g	D_∞h
935	NCN	Cyanoimidogen	¹Σ_g	D_∞h
936	N₃	azide radical	²Π_g	D_∞h
937	N₃^-	azide anion	¹Σ_G	D_∞h
938	N₃⁺	azide cation	³Σ_g	D_∞h
939	N₃⁺	azide cation	³Σ	C_∞v
940	HCCN	cyanomethylene	³A^"	C_s
941	HCCN	cyanomethylene	³Σ	C_∞v
942	HCCN	cyanomethylene
943	HN₃	hydrogen azide	¹A^'	C_s
944	HN₃⁺	Hydrazoic acid cation
945	HNCNH	diiminomethane	¹A	C₂
946	CH₂N₂	diazirine	¹A₁	C_2v
947	CH₂NN	diazomethane	¹A₁	C_2v
948	NH₂CN	cyanamide	¹A^'	C_s
949	NH₂CN	cyanamide	¹A₁	C_2v
950	HNNNH⁺	1,2-Triazadienium
951	NH₂NN⁺	hydrazoic acid, protonated
952	CH₃CN	Acetonitrile	¹A₁	C_3v
953	CH₃CN^-	acetonitrile anion	²E	C_3v
954	CH₃CN^-	acetonitrile anion	²A^'	C_s
955	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
956	CH₃NC	methyl isocyanide	¹A₁	C_3v
957	CHNCH₂	2H-Azirine
958	CHNHCH	1H-Azirine
959	H₂CCNH	Ethenimine
960	H₂CNCH	methyleneaminomethylene
961	HCCNH₂	Ethynamine
962	HCNCH₂⁺	2H-Azirine cation
963	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
964	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
965	NH₂CNH⁺	cyanamide, cn protonated
966	NH₃CN⁺	cyanamide, amine protonated
967	CH₂CHNH	vinylazine	²A^"	CS cis
968	CH₂CHNH	vinylazine	²A^"	CS trans
969	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
970	NHCHNH₂	aminomethanimine	¹A	C₁
971	CH₂CHNH₂	aminoethene	¹A	C₁
972	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
973	CH₃CHNH	ethanimine	¹A^'	CS NH up
974	CH₃CHNH	ethanimine	¹A^'	CS NH down
975	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
976	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
977	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
978	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
979	CH₃CH₂NH₂	Ethylamine
980	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
981	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
982	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
983	Li₂O	dilithium oxide	¹Σ_g	D_∞h
984	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
985	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
986	Li₂S	dilithium sulfide	¹A₁	C_2v
987	Na₂O	disodium monoxide	¹Σ_g	Linear
988	Na₂O	disodium monoxide	¹A₁	C_2v
989	Na₂S	Sodium sulfide
990	Na₂S	Sodium sulfide
991	LiO₂	Lithium dioxide
992	NaO₂	Sodium superoxide
993	CCO	Dicarbon monoxide	³Σ	C_∞v
994	CCO	Dicarbon monoxide	¹Π	C_∞v
995	CNO^-	fulminate	¹Σ	C_∞v
996	NCO	isocyanato radical	²Π	C_∞v
997	NCO^-	cyanate	¹Σ	C_∞v
998	SCN	thiocyanato radical	²Π	C_∞v
999	SCN^-	thiocyanide anion	¹Σ	C_∞v
1000	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1001	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1002	N₂O	Nitrous oxide	¹Σ	C_∞v
1003	N₂O^-	Nitrous oxide anion	²A^'	C_s
1004	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1005	NNS	Nitrogen sulfide	¹Σ	C_∞v
1006	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1007	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1008	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1009	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1010	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1011	OCS	Carbonyl sulfide	¹Σ	C_∞v
1012	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1013	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1014	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1015	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1016	TiO₂	Titanium dioxide	¹A₁	C_2v
1017	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1018	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1019	OCSe	Carbonyl selenide	¹Σ	C_∞v
1020	SCSe	Carbon sulfide selenide
1021	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1022	CSe₂	Carbon diselenide	¹A₁	D_∞h
1023	NO₂	Nitrogen dioxide	²A₁	C_2v
1024	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1025	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1026	NSO	sulfinyl amidogen
1027	PO₂	Phosphorus dioxide	²A₁	C_2v
1028	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1029	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1030	SNO	Nitrogen oxide sulfide
1031	AsO₂	Aresenic dioxide	²A₁	C_2v
1032	O₃	Ozone	¹A₁	C_s
1033	O₃^-	Ozone anion	²B₁	C_2v
1034	O₃⁺	Ozone cation	²A₁	C_2v
1035	SO₂	Sulfur dioxide	¹A₁	C_2v
1036	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1037	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1038	SSO	Disulfur monoxide	¹A^'	C_s
1039	S₃	Sulfur trimer	¹A₁	C_2v
1040	S₃	Sulfur trimer
1041	S₃^-	Sulfur trimer anion	²B₁	C_2v
1042	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1043	SeO₂	Selenium dioxide	¹A₁	C_2v
1044	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1045	HCCO	ketenyl radical	²Π	C_∞v
1046	HCCO	ketenyl radical	²A^"	C_s
1047	HCNO	fulminic acid	¹Σ	C_∞v
1048	HCNO	fulminic acid	¹A^'	C_s
1049	HNCO	Isocyanic acid	¹A^'	C_s
1050	HOCN	cyanic acid	¹A^'	C_s
1051	HNCS	Isothiocyanic acid
1052	HSCN	thiocyanic acid	¹A^'	C_s
1053	HCO₂^-	formate anion	¹A₁	C_2v
1054	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1055	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1056	HCOO	formate neutral radical	²A^'	C_s
1057	HOCO	Hydrocarboxyl radical	¹A^'	cis
1058	HOCO	Hydrocarboxyl radical	¹A^'	trans
1059	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1060	HNO₂	Nitrous acid	¹A^'	C_s
1061	HNO₂⁺	nitrous acid cation	²A^'	C_s
1062	O₃H⁺	protonated ozone	¹A^'	C_s
1063	O₃H⁺	protonated ozone
1064	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1065	C₂H₂O	Oxirene	¹A₁	C_2v
1066	CH₂CO	Ketene	¹A₁	C_2v
1067	CH₂CO⁺	Ketene cation	²B₁	C_2v
1068	HCCOH	ethynol	¹A^'	C_s
1069	CH₂CS	Thioketene
1070	Be(OH)₂	Beryllium hydroxide
1071	Be(OH)₂	Beryllium hydroxide
1072	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1073	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1074	NH₂NO	Nitrosamide	¹A	C₁
1075	CH₂O₂	Dioxirane	¹A₁	C_2v
1076	H₂COO	Dioxymethyl radical	²A^'	C_s
1077	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1078	HCOOH	Formic acid	¹A^'	C_s
1079	HCOOH	Formic acid
1080	H₂O₃	Hydrogen trioxide	¹A	C₂
1081	HSSSH	trisulfane	¹A	C₂
1082	HSSSH	trisulfane	¹A^'	C_s
1083	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1084	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1085	BH₃CO	Borane carbonyl	¹A₁	C_3v
1086	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1087	CH₂CHO	Vinyloxy radical	²A^"	C_s
1088	CH₂COH⁺	ketene, protonated
1089	CH₃CO	Acetyl radical	²A^'	C_s
1090	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1091	CH₂NOH	formaldoxime	¹A^'	C_s
1092	CH₃NO	nitrosomethane	¹A^'	C_s
1093	CHONH₂	formamide	¹A^'	Planar
1094	CHONH₂	formamide	¹A	Non-Planar
1095	CNOH₃	1,2-oxaziridine	¹A	C₁
1096	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1097	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1098	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1099	CHSNH₂	thioformamide
1100	NHCHSH	Methanimidothioic acid
1101	CH₂OOH	CH2OOH radical	²A	C₁
1102	CH₃OO	methylperoxy radical	²A^"	C_s
1103	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1104	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1105	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1106	C₂H₄O⁺	ethylene oxide cation
1107	CH₂CHOH	ethenol	¹A^'	C_s
1108	CH₃CHO	Acetaldehyde	¹A^'	C_s
1109	CH₃CHO⁺	acetaldehyde cation
1110	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1111	C₂H₄S	Thiirane	¹A₁	C_2v
1112	CH₂CHSH	Ethenethiol
1113	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1114	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1115	NH₂CHOH⁺	Formamide, O-protonated
1116	CH₂(OH)₂	methanediol	¹A	C₂
1117	CH₃OOH	Methyl peroxide	¹A	C₁
1118	CH₃SSH	Hydrogen methyl disulfide
1119	HSCH₂SH	Methanedithiol
1120	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1121	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1122	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1123	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1124	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1125	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1126	CH₃OCH₂	methoxymethyl radical	²A	C₁
1127	NH₂CH₂OH	aminomethanol
1128	CH₃CH₂OH	Ethanol	¹A^'	C_s
1129	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1130	CH₃CH₂SH	ethanethiol	¹A	C₁
1131	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1132	CH₃SCH₃⁺	dimethyl sulfide cation
1133	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1134	CuF₂	Copper difluoride	²Π_g	D_∞h
1135	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1136	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1137	FCN	Cyanogen fluoride	¹Σ	C_∞v
1138	BrCN	Cyanogen bromide	¹Σ	C_∞v
1139	FBO	Boron monofluoride monoxide
1140	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1141	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1142	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1143	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1144	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1145	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1146	BeBr₂	Beryllium bromide
1147	CaBr₂	Calcium dibromide
1148	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1149	FCO	Carbonyl fluoride	²A^'	C_s
1150	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1151	ClCO	carbonyl monochloride	²A^'	C_s
1152	BF₂	Boron difluoride radical	²A₁	C_2v
1153	FNO	Nitrosyl fluoride	¹A^'	C_s
1154	ClNO	Nitrosyl chloride	¹A^'	C_s
1155	FNS	Thionitrosyl fluoride	¹A^'	C_s
1156	FSN	Thiazyl fluoride	¹A^'	C_s
1157	OPCl	Phosphorus oxychloride
1158	BrNO	Nitrosyl bromide	¹A^'	C_s
1159	CF₂	Difluoromethylene	¹A₁	D_∞h
1160	CF₂	Difluoromethylene	³B₁	C_2v
1161	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1162	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1163	CFCl	chlorofluoromethylene	¹A^'	C_s
1164	SiF₂	Silicon difluoride	¹A₁	C_2v
1165	SiF₂	Silicon difluoride	³B₁	C_2v
1166	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1167	CCl₂	dichloromethylene	¹A₁	C_2v
1168	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1169	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1170	GeF₂	Germanium difluoride	¹A₁	C_2v
1171	GeCl₂	Germanium dichloride	¹A₁	C_2v
1172	CBr₂	dibromomethylene	¹A₁	C_2v
1173	CBr₂	dibromomethylene	³B₁	C_2v
1174	FOO⁺	Fluorine dioxide cation
1175	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1176	OClO	Chlorine dioxide	²B₁	D_∞h
1177	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1178	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1179	ClSO	Sulfur chloride oxide	²A^"	C_s
1180	BrOO	Bromine dioxide
1181	OBrO	Bromine dioxide 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	ClOF	Chlorine hypofluorite	¹A^'	C_s
1187	SF₂	sulfur difluoride	¹A₁	C_2v
1188	SF₂^-	sulfur difluoride anion	²A^'	C_s
1189	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1190	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1191	SCl₂	Sulfur dichloride	¹A₁	C_2v
1192	SeF₂	Selenium difluoride
1193	BrOCl	Bromine hypochlorite	¹A^'	C_s
1194	SeCl₂	Selenium Dichloride
1195	SBr₂	Sulfur dibromide
1196	SeBr₂	Selenium dibromide
1197	BrOBr	Bromine oxide	¹A₁	C_2v
1198	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1199	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1200	Br₃^-	tribromide anion
1201	SFCl	Sulfur chloride fluoride
1202	HCCF	Fluoroacetylene	¹Σ	C_∞v
1203	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1204	HCCCl	Chloroacetylene	¹Σ	C_∞v
1205	HCCBr	bromoacetylene	¹Σ	C_∞v
1206	HFCO	formyl fluoride	¹A^'	C_s
1207	HFCO⁺	formyl fluoride cation	²A^'	C_s
1208	COHCl	Formyl chloride	¹A^'	C_s
1209	COHBr	Formyl bromide	¹A^'	C_s
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	C₂H₃Br	vinyl bromide	¹A^'	C_s
1232	CH₂FOH	fluoromethanol
1233	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1234	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1235	CHClCH₃	1-chloroethyl radical	²A	C₁
1236	C₂H₅F	fluoroethane	¹A^'	C_s
1237	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1238	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1239	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1240	C₄	Carbon tetramer	³Σ_g	D_∞h
1241	C₄	Carbon tetramer
1242	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1243	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1244	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1245	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1246	C₄H₄	cyclobutadiene	¹A_g	D_2h
1247	C₄H₄	Tetrahedrane
1248	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1249	C₄H₆	1-Methylcyclopropene	¹A	C₁
1250	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1251	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1252	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1253	C₄H₈	methylcyclopropane	¹A^'	C_s
1254	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1255	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1256	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1257	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1258	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1259	Li₃N	trilithium nitride	¹A^'	D_3h
1260	Li₃N	trilithium nitride	¹A₁	C_3v
1261	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1262	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1263	As₄	Arsenic tetramer	¹A₁	T_d
1264	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1265	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1266	H₂CNCN	cyanamide, methylene
1267	HNCCNH	Ethenediimine
1268	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1269	CH₃N₃	methyl azide	¹A^'	C_s
1270	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1271	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1272	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1273	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1274	CH₅N₃	Guanidine	¹A	C₁
1275	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1276	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1277	H₂NCHCHNH₂	diaminoethylene
1278	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1279	CH₆N₃⁺	guanidinium	¹A₁	D₃
1280	CH₇N₃	triaminomethane
1281	C₄H₈	cyclobutane	¹A₁	D_2d
1282	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1283	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1284	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1285	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1286	N(SiH₃)₃	trisilylamine
1287	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1288	(CH₃)₃NH⁺	protonated trimethyl amine
1289	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1290	K₂O₂	dipotassium dioxide
1291	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1292	ONNO	NO dimer	¹A_g	trans C2H
1293	ONNO	NO dimer	¹A₁	cis C2V
1294	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1295	CO₃^--	carbonate	¹A₁^'	D_3h
1296	CS₃^--	Carbonotrithioate
1297	NO₃	Nitrogen trioxide	²B₂	one long, two short
1298	NO₃^-	nitrate anion	¹A₁^'	D_3h
1299	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1300	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1301	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1302	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1303	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1304	SO₃^--	Sulfate dianion
1305	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1306	SeO₃	selenium trioxide	¹A₁^'	D_3h
1307	S₄	Sulfur tetramer
1308	S₄	Sulfur tetramer
1309	S₄	Sulfur tetramer
1310	HCO₃^-	bicarbonate anion
1311	HSO₃	Hydroxysulfonyl radical	²A	C₁
1312	NH₂NO₂	nitramide	¹A^'	C_s
1313	C₃H₂O	Propadienal
1314	C₃H₂O	Propadienal
1315	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1316	H₂CO₃	Carbonic acid	¹A₁	C_2v
1317	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1318	H₂SO₃	Sulfurous acid	¹A^'	C_s
1319	CH₃NCO	methylisocyante
1320	HOCH₂CN	cyanomethanol
1321	CH₃COO^-	acetate anion		offset. at
1322	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1323	NH₂COOH	Carbamic acid	¹A^'	C_s
1324	NH₂COOH	Carbamic acid	¹A	C₁
1325	H₃BO₃	Boric acid	¹A^'	C_3h
1326	H₃AlO₃	Aluminum hydroxide
1327	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1328	C₃H₄O	allenol	¹A^'	C_s
1329	CH₂CHCHO	Acrolein	¹A^'	C_s
1330	CH₂CHCHO	Acrolein
1331	NH₂CONH₂	Urea	¹A	C₂
1332	NH₂CONH₂	Urea	¹A^'	C_s
1333	NH₂CONH₂	Urea	¹A₁	C_2v
1334	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1335	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1336	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1337	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1338	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1339	CH₂C(OH)NH₂	1-amino vinyl alchohol
1340	CH₃C(OH)=NH	Ethaninidic acid
1341	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1342	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1343	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1344	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1345	CH₃CSNH₂	Ethanethioamide
1346	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1347	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1348	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1349	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1350	C₃H₅OH	Cyclopropanol	¹A	C₁
1351	C₃H₆O	2-Propen-1-ol	¹A	C₁
1352	C₃H₆O	Acetone enol	¹A^'	C_s
1353	C₃H₆O	Oxetane	¹A₁	C_2v
1354	C₃H₆O	Oxetane	¹A^'	C_s
1355	CH₃CH₂CHO	Propanal	¹A^'	C_s
1356	CH₃COCH₃^-	acetone anion	²A^'	C_s
1357	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1358	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1359	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1360	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1361	C₃H₇OH	1-Propanol	¹A^'	C_s
1362	C₃H₇OH	1-Propanol
1363	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1364	Li₂F₂	Lithium fluoride dimer
1365	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1366	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1367	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1368	FNO₂	Nitryl fluoride	¹A₁	C_2v
1369	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1370	ClONO	chlorine nitrite	¹A^'	CS cis
1371	BrONO	Bromine nitrite	¹A^'	CS trans
1372	CF₂O	Carbonic difluoride	¹A₁	C_2v
1373	CF₂O⁺	Carbonic difluoride cation
1374	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1375	Cl₂CS	Thiophosgene	¹A₁	C_2v
1376	COBr₂	Carbonic dibromide	¹A₁	C_2v
1377	BF₃	Borane, trifluoro-	¹A^'	D_3h
1378	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1379	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1380	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1381	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1382	BF₃⁺	boron trifluoride cation
1383	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1384	BClF₂	Chlorodifluoroborane
1385	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1386	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1387	BCl₃⁺	Boron Trichloride cation
1388	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1389	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1390	BBr₃	Boron tribromide	¹A₁^'	D_3h
1391	ClO₃^-	chlorate anion	¹A₁	C_3v
1392	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1393	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1394	CF₂Cl	difluorochloromethyl radical
1395	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1396	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1397	CFCl₂	dichlorofluoromethyl radical
1398	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1399	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1400	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1401	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1402	CBr₃	tribromomethyl radical
1403	FOOF	Perfluoroperoxide	¹A	C₂
1404	ClO₂F	Chloryl fluoride	¹A^'	C_s
1405	F₂SO	Thionyl Fluoride	¹A^'	C_s
1406	ClOOCl	Dichlorine dioxide	¹A	C₂
1407	FSSF	Difluorodisulfane	¹A	C₂
1408	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1409	SOCl₂	thionyl chloride	¹A^'	C_s
1410	SSCl₂	Thiothionyl chloride
1411	SeOCl₂	selenium oxychloride	¹A^'	C_s
1412	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1413	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1414	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1415	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1416	NCl₃	nitrogen trichloride	¹A₁	C_3v
1417	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1418	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1419	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1420	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1421	ClSSCl	Disulfur dichloride	¹A	C₂
1422	SF₃	Sulfur trifluoride	²A^'	C_s
1423	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1424	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1425	BrF₃	Bromine trifluoride	¹A₁	C_2v
1426	HClO₃	Chloric Acid	¹A^'	C_s
1427	HClO₃	Chloric Acid	¹A	C₁
1428	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1429	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1430	SiHF₃	trifluorosilane
1431	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1432	CDCl₃	trichloromethane-d	¹A₁	C_3v
1433	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1434	CHFClBr	fluorochlorobromomethane	¹A	C₁
1435	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1436	CHBr₂F	dibromofluoromethane
1437	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1438	CHBr₃	bromoform	¹A₁	C_3v
1439	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1440	AsF₃H⁺	Arsenic trifluoride, protonated
1441	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1442	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1443	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1444	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1445	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1446	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1447	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1448	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1449	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1450	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1451	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1452	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1453	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1454	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1455	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1456	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1457	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1458	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1459	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1460	CH₂CHCH₂F	Allyl Fluoride
1461	CH₂CHCH₂F	Allyl Fluoride
1462	CH₃CHCHF	trans-1-Fluoro-1-propene
1463	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1464	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1465	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1466	CH₂FCH₂OH	2-fluoroethanol
1467	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1468	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1469	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1470	CH₂FCH₂CH₃	1-Fluoropropane
1471	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1472	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1473	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1474	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1475	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1476	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1477	B₅H₉	pentaborane9
1478	C₅H₄	pentatetraene
1479	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1480	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1481	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1482	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1483	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1484	C₅H₆	Propellane	¹A₁	D_3h
1485	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1486	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1487	C₅H₈	1,4-Pentadiene	¹A	C₂
1488	C₅H₈	1-pentyne	¹A^'	C_s
1489	C₅H₈	Bicyclo[1.1.1]pentane
1490	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1491	C₅H₈	Cyclopentene	¹A^'	C_s
1492	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1493	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1494	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1495	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1496	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1497	C₃H₂N₂	Malononitrile	¹A₁	C_s
1498	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1499	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1500	C₄H₄N	pyrrolide radical	²A₂	C_2v
1501	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1502	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1503	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1504	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1505	C₄H₅N	Pyrrole	¹A₁	C_2v
1506	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1507	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1508	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1509	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1510	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1511	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1512	C₄H₉N	Pyrrolidine	¹A^'	C_s
1513	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1514	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1515	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1516	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1517	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1518	B₂O₃	diboron trioxide
1519	B₂O₃	diboron trioxide
1520	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1521	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1522	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1523	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1524	PO₄^---	phosphate	¹A₁	T_d
1525	SO₄^--	sulfate	¹A₁	T_d
1526	HOONO₂	peroxy nitric acid	¹A	C₁
1527	HSO₄^-	bisulfate anion	¹A^'	C_s
1528	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1529	CHOCOOH	oxo acetic acid	¹A^'	C_s
1530	CHOOCHO	diformyl ether
1531	H₂SeO₄	Selenic acid	¹A	C₂
1532	C₃H₃NO	Isoxazole	¹A^'	C_s
1533	C₃H₃NO	Oxazole	¹A^'	C_s
1534	C₃H₃NS	Thiazole
1535	H₃PO₄	Phosphoric Acid	¹A	C₃
1536	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1537	C₄H₄Se	selenophene
1538	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1539	C₃H₄O₂	propanedial	¹A	C₁
1540	C₃H₄O₂	propenalol	¹A^'	C_s
1541	HOCHCCHOH	allenediol	¹A	C₂
1542	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1543	C₂H₄O₃	trioxolane124	¹A	C₂
1544	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1545	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1546	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1547	H₂NCH₂COOH	Glycine	¹A^'	C_s
1548	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1549	C₄H₆O	cis-2-butenal	¹A	C_s
1550	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1551	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1552	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1553	CH₂CHSCHCH₂	Divinyl sulfide
1554	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1555	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1556	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1557	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1558	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1559	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1560	C₃H₇NO	dimethylformamide	¹A^'	C_s
1561	C₄H₈O	Cyclobutanol	¹A^'	C₁
1562	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1563	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1564	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1565	C₄H₁₀O	1-Butanol	¹A^'	C_s
1566	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1567	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1568	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1569	C₄H₉SH	1-Butanethiol
1570	ClONO₂	Chlorine nitrate	¹A^'	C_s
1571	BrONO₂	Bromine nitrate	¹A^'	C_s
1572	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1573	ClO₄^-	perchlorate anion	¹A₁	T_d
1574	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1575	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1576	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1577	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1578	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1579	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1580	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1581	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1582	CBrCl₂F	bromodichlorofluoromethane
1583	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1584	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1585	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1586	CBr₂ClF	dibromochlorofluoromethane
1587	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1588	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1589	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1590	CBr₄	Carbon tetrabromide	¹A₁	T_d
1591	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1592	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1593	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1594	SeF₄	Selenium tetrafluoride
1595	SCl₄	Sulfur tetrachloride
1596	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1597	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1598	HClO₄	perchloric acid	¹A	C_s
1599	CF₃OH	trifluoromethanol	¹A^'	C_s
1600	CH₂ClCCCl	1,3-dichloropropyne
1601	CHCl₂CCH	3,3-dichloropropyne
1602	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1603	CHCl₂CHO	dichloroacetaldehyde
1604	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1605	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1606	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1607	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1608	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1609	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1610	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1611	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1612	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1613	CH₂FCH₂CH₂F	1,3-difluoropropane
1614	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1615	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1616	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1617	C₂H₂N₂O	Furazan
1618	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1619	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1620	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1621	C₆H₄	Benzyne	¹A₁	C_2v
1622	C₆H₅^-	phenyl anion	¹A₁	C_2v
1623	C₆H₆	Prismane
1624	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1625	C₆H₆	Benzvalene	¹A₁	C_2v
1626	C₆H₆	Dewar Benzene
1627	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1628	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1629	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1630	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1631	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1632	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1633	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1634	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1635	C₆H₁₀	cyclohexene	¹A	C₂
1636	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1637	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1638	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1639	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1640	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1641	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1642	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1643	C₆H₁₂	Cyclohexane	¹A	twist boat
1644	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1645	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1646	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1647	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1648	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1649	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1650	B₃N₃H₆	borazine	¹A₁^'	D_3h
1651	C₆H₆	Fulvene	¹A₁	C_2v
1652	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1653	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1654	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1655	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1656	C₂O₄^--	oxalate anion	¹A₁	D_2d
1657	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1658	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1659	C₃H₂O₃	vinylene carbonate
1660	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1661	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1662	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1663	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1664	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1665	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1666	C₅H₆O	2H-Pyran
1667	C₅H₆O	2-methylfuran	¹A^'	C_s
1668	C₅H₆O	3-Methylfuran	¹A^'	C_s
1669	C₅H₆O	Pentadienal
1670	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1671	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1672	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1673	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1674	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1675	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1676	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1677	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1678	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1679	C₃H₇ONO	Propyl nitrite	¹A	C₁
1680	C₅H₈O	Cyclopentanone	¹A	C₂
1681	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1682	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1683	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1684	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1685	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1686	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1687	C₅H₁₀O	Pentanal	¹A^'	C₁
1688	C₄F₂	difluorobutadiyne
1689	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1690	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1691	C₂ClF₃	Ethene, chlorotrifluoro-
1692	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1693	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1694	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1695	C₂Br₄	tetrabromoethene
1696	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1697	SiF₅^-	silicon pentafluoride anion
1698	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1699	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1700	SF₅	Sulfur pentafluoride	²A₁	C_4v
1701	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1702	BrF₅	bromine pentafluoride	¹A₁	C_4v
1703	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1704	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1705	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1706	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1707	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1708	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1709	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1710	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1711	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1712	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1713	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1714	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1715	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1716	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1717	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1718	C₄H₈O₂	Butanoic acid	¹A	C₁
1719	C₆H₅CH₂	benzyl radical	²B₁	C_s
1720	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1721	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1722	C₇H₈	Norbornadiene	¹A₁	C_2v
1723	C₇H₁₄	cycloheptane	¹A	C₂
1724	C₇H₁₆	heptane	¹A₁	C_2v
1725	CH(CN)₃	tricyanomethane
1726	HN=C=C(CN)₂	Dicyanoketenimine
1727	C₆H₁₃N	cyclohexanamine	¹A	C₁
1728	C₆H₁₅N	triethylamine	¹A	C₃
1729	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1730	C₅H₄O₂	furfural	¹A^'	OCCO cis
1731	C₅H₄O₂	furfural	¹A^'	OCCO trans
1732	C₆H₅O	phenoxy radical	²B₁	C_2v
1733	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1734	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1735	C₅H₈O₂	Acetylacetone	¹A	C₂
1736	C₇H₁₀	Norbornene
1737	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1738	C₆H₁₂O	Oxepane
1739	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1740	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1741	F₂CCCF₂	tetrafluoroallene
1742	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1743	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1744	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1745	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1746	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1747	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1748	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1749	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1750	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1751	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1752	C₈H₆	Calicene	¹A₁	C_2v
1753	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1754	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1755	C₈H₆	Pentalene	¹A_g	C_2h
1756	C₈H₈	cubane	¹A_1G	O_h
1757	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1758	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1759	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1760	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1761	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1762	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1763	S₄N₄	Tetrasulfur tetranitride
1764	S₈	Octasulfur	¹A₁	D_4d
1765	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1766	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1767	C₅H₉NO₂	Proline	¹A	C₁
1768	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1769	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1770	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1771	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1772	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1773	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1774	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1775	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1776	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1777	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1778	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1779	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1780	C₆H₄Cl₂	1,4-dichlorobenzene
1781	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1782	C₉H₈	Indene	¹A^'	C_s
1783	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1784	C₉H₂₀	Nonane	¹A₁	C_2v
1785	C₅H₄N₄	purine	¹A	C_s
1786	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1787	CH₃COC₆H₅	acetophenone	¹A	C₁
1788	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1789	C₃F₆	hexafluoropropene
1790	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1791	C₈H₁₈O	1-Octanol
1792	C₁₀H₈	Azulene	¹A₁	C_2v
1793	C₁₀H₈	naphthalene	¹A_g	D_2h
1794	C₁₀H₁₀	bullvalene
1795	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1796	C₁₀H₂₂	Decane	¹A_G	C_2h
1797	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1798	C₄F₆	perfluorobutadiene	¹A	C₂
1799	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1800	C₃F₈	perfluoropropane	¹A₁	C_2v
1801	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1802	C₁₂H₈	biphenylene	¹A_g	D_2h
1803	C₁₂H₁₀	Heptalene	¹A	C₂
1804	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1805	S₂F₁₀	disulphur decafluoride
1806	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1807	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1808	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SiH₄⁺	Silane cation	sih4+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I	Iodine atom	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI	Hydrogen iodide	hi
25	HI⁺	Hydrogen iodide cation	hi+
26	H₂I⁺	Iodonium	h2i+
27	Fe	Iron atom	fe
28	Xe	Xenon atom	xe
29	XeH⁺	Xenon, protonated	xeh+
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	Cu₂	Copper diatomic	cu2
33	Al₂	Aluminum diatomic	al2
34	Si₂	Silicon diatomic	si2
35	CH₃SiH₃	methyl silane	ch3sih3
36	CP	Carbon monophosphide	cp
37	SiN	Silicon nitride	sin
38	TiN	Titanium mononitride	tin
39	SbN	Antimony nitride	sbn
40	HCP	Phosphaethyne	hcp
41	HPO	Hydrogen phosphorus oxide	hpo
42	P₂H₄	Diphosphine	p2h4
43	CH₃PH₂	Methyl phosphine	ch3ph2
44	BeS	beryllium sulfide	bes
45	MgO	magnesium oxide	mgo
46	MgS	magnesium sulfide	mgs
47	AlO	Aluminum monoxide	alo
48	BS	boron sulfide	bs
49	AlS	Aluminum sulfide	als
50	GeO⁺	Germanium monoxide cation	geo+
51	TeO	Tellurium monoxide	teo
52	Te₂	Tellurium diatomic	te2
53	NaOH	sodium hydroxide	naoh
54	MgOH	magnesium hydroxide	mgoh
55	CH₃O	Methoxy radical	ch3o
56	CH₃S	thiomethoxy	ch3s
57	H₂ONH₃	Water Ammonia Dimer	h2onh3
58	LiI	Lithium Iodide	lii
59	NaI	Sodium Iodide	nai
60	KI	Potassium Iodide	ki
61	BeF	Beryllium monofluoride	bef
62	BeCl	beryllium monochloride	becl
63	MgF	Magnesium monofluoride	mgf
64	MgCl	magnesium monochloride	mgcl
65	ZnF^-	Zinc monofluoride anion	znf-
66	ZnF⁺	Zinc monofluoride cation	znf+
67	BCl	boron monochloride	bcl
68	AlI	Aluminum monoiodide	ali
69	CCl	carbon monochloride	ccl
70	NF	nitrogen fluoride	nf
71	PF	phosphorus monofluoride	pf
72	PCl	phosphorus chloride	pcl
73	SbF	Antimony monofluoride	sbf
74	SbCl	Antimony monochloride	sbcl
75	IO	Iodine monoxide	io
76	ClF^-	clorine monofluoride anion	clf-
77	IF	Iodine monofluoride	if
78	ICl	Iodine monochloride	icl
79	IBr	Iodine monobromide	ibr
80	I₂	Iodine diatomic	i2
81	I₂⁺	Iodine diatomic cation	i2+
82	DOCl	Hypochlorous acid-d	docl
83	HOI	Hypoiodous acid	hoi
84	FHF	Hydrogen difluoride	fhf
85	H₂F₂	Hydrogen fluoride dimer	h2f2
86	CH₃I	methyl iodide	ch3i
87	SiH₃I	Silyl Iodide	sih3i
88	C₃H₃	Propargyl radical	propargyl
89	CuCN	Copper cyanide	cucn
90	HCNN	diazomethyl radical	hcnn
91	C₂H₅N	Aziridine	c2h5n
92	NH₂BHNH₂	diaminoborane	nh2bhnh2
93	CH₃NHCH₃	Dimethylamine	ch3nhch3
94	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
95	BO₂	Boron dioxide	bo2
96	SiO₂	silicon dioxide	sio2
97	SCTe	Carbon sulfide Telluride	scte
98	TeO₂	Tellurium Dioxide	teo2
99	CS₂H⁺	Carbon disulfide, protonated	cs2h+
100	HNNO	nitrosoazane	hnno
101	CH₃CO^-	Acetyl anion	ch3co-
102	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
103	H₂OH₂CO	water formaldehyde dimer	h2oh2co
104	CH₃OCH₃	Dimethyl ether	meome
105	CH₃OHH₂O	methanol water dimer	ch3ohh2o
106	H₂OCH₃OH	water methanol dimer	h2och3oh
107	ClCN	chlorocyanogen	clcn
108	ICN	Cyanogen iodide	icn
109	INO	Nitrosyl iodide	ino
110	SiCl₂	Dichlorosilylene	sicl2
111	FOO	Dioxygen monofluoride radical	foo
112	ClOO	chloroperoxy radical	cloo
113	ClS₂	Sulfur chloride	cls2
114	NF₂	Difluoroamino radical	nf2
115	F₂O	Difluorine monoxide	f2o
116	Cl₂O	Dichlorine monoxide	cl2o
117	I₃^-	triiodide	i3-
118	BHF₂	Difluoroborane	bhf2
119	BHCl₂	Borane, dichloro-	bhcl2
120	CH₂FI	fluoroiodomethane	ch2fi
121	CH₂ClI	chloroiodomethane	ch2cli
122	CH₂BrI	bromoiodomethane	ch2bri
123	CH₂I₂	Diiodomethane	ch2i2
124	CH₂CHF⁺	fluoroethene cation	ch2chf+
125	C₂H₃Cl	Ethene, chloro-	ch2chcl
126	C₂H₃I	Vinyl iodide	c2h3i
127	CH₃CH₂Cl	Ethyl chloride	c2h5cl
128	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
129	C₂H₅I	Ethyl iodide	c2h5i
130	XeF₂	Xenon difluoride	xef2
131	C₄H₆	Cyclobutene	c822355
132	C₄H₆	Methylenecyclopropane	c6142730
133	CH₂CCHCH₃	1,2-Butadiene	butad12
134	CH₃CCCH₃	2-Butyne	c503173
135	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
136	B(CH₃)₃	trimethylborane	bme3
137	Al(CH₃)₃	trimethyl aluminum	tma
138	C(CH₃)₃	Tert-butyl radical	tbutyl
139	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
140	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
141	CH₃CH(CH₃)CH₃	Isobutane	isobutane
142	SiH(CH₃)₃	trimethylsilane	trimsi
143	P₄	Phosphorus tetramer	p4
144	C₃H₃N	acrylonitrile	ch2chcn
145	C₃H₇N	Cyclopropylamine	cpram
146	C₃H₇N	Azetidine	azet
147	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
148	N(CH₃)₃	Trimethylamine	trimeam
149	Li₂O₂	dilithium dioxide	li2o2
150	Na₂O₂	disodium dioxide	na2o2
151	B₂O₂	Diboron dioxide	b2o2
152	CO₃	Carbon trioxide	co3
153	TeO₃	Tellurium trioxide	teo3
154	HNO₃	Nitric acid	hno3
155	C₂H₂CO	cyclopropenone	c2h2co
156	HCCCHO	2-propynal	hcccho
157	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
158	H₂CS₃	thiocarbonic acid	h2cs3
159	C₂H₃NO	Nitrosoethylene	c2h3no
160	CH₃ONO	Methyl nitrite	ch3ono
161	C₃H₄O	2-Propyn-1-ol	c107197
162	C₃H₄O	Cyclopropanone	cpone
163	C₃H₄O	Methylketene	c6004440
164	NH₂CONH₂⁺	Urea cation	urea+
165	NH₂CSNH₂	Thiourea	thiourea
166	CH₃COOH	Acetic acid	ch3cooh
167	CH₃OCHO	methyl formate	ch3ocho
168	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
169	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
170	HCOOHH₂O	Formic acid water dimer	hcoohh2o
171	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
172	CH₃CONH₂	Acetamide	acetamide
173	C₃H₆O	Propylene oxide	prox
174	CH₃COCH₃	Acetone	acetone
175	C₃H₆S	Thietane	thietane
176	C₃H₆S	Thiirane, methyl-	methiirane
177	C₂H₆O₂	1,2-Ethanediol	ethdiol
178	CH₃SOCH₃	Dimethyl sulfoxide	dmso
179	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
180	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
181	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
182	C₃H₇SH	1-Propanethiol	prsh
183	CH₃CHSHCH₃	2-Propanethiol	isoprsh
184	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
185	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
186	Na₂F₂	Sodium Fluoride Dimer	na2f2
187	Na₂Cl₂	Disodium dichloride	na2cl2
188	ClNO₂	Nitryl chloride	clno2
189	N₂F₂	(Z)-Difluorodiazene	n2f2_z
190	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
191	CCl₂O	Phosgene	cl2co
192	AlF₂Cl	Aluminum chloride difluoride	alclf2
193	AlFCl₂	Aluminum dichloride fluoride	alcl2f
194	AlCl₃	Aluminum trichloride	alcl3
195	AlBr₃	Aluminum Bromide	albr3
196	ClO₃	Chlorine trioxide	clo3
197	BrO₃^-	Bromate anion	bro3-
198	CF₃	Trifluoromethyl radical	cf3
199	CCl₃	Trichloromethyl radical	ccl3
200	PF₃	Phosphorus trifluoride	pf3
201	PCl₃	Phosphorus trichloride	pcl3
202	SbF₃	Antimony Trifluoride	sbf3
203	SbCl₃	Antimony Trichloride	sbcl3
204	AsBr₃	Arsenic tribromide	asbr3
205	NI₃	Nitrogen triiodide	ni3
206	PI₃	Phosphorus triiodide	pi3
207	IF₃	iodone trifluoride	if3
208	CHCl₃	Chloroform	chcl3
209	SiHCl₃	Trichlorosilane	sihcl3
210	CHF₂I	difluoroiodomethane	chf2i
211	CHFClI	fluorochloroiodomethane	chfcli
212	CHCl₂I	dichloroiodomethane	chcl2i
213	CHI₃	Iodoform	chi3
214	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
215	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
216	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
217	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
218	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
219	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
220	CH₃COF	Acetyl fluoride	ch3cof
221	CH₃COCl	Acetyl Chloride	ch3cocl
222	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
223	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
224	CH₂CFCH₃	2-fluoropropene	2fpro
225	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
226	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
227	C₅H₆	3-Penten-1-yne, (E)-	c2004695
228	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
229	C₅H₇	1,3-pentadienyl radical	pdyl
230	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
231	C₅H₈	1,2-Pentadiene	c591957
232	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
233	C₅H₈	1,3-Pentadiene, (E)-	c2004708
234	C₅H₈	2,3-Pentadiene	c591968
235	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
236	C₅H₁₀	1-Butene, 2-methyl-	c563462
237	C₅H₁₀	2-Butene, 2-methyl-	c513359
238	C₅H₁₀	2-Pentene, (E)-	c646048
239	C₅H₁₀	2-Pentene, (Z)-	c627203
240	C₅H₁₀	Cyclopentane	c287923
241	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
242	C₅H₁₂	Butane, 2-methyl-	buta2
243	C₅H₁₂	Pentane	pentane
244	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
245	C₃H₃N₂	imidazolyl radical	im
246	C₂H₃N₃	1H-1,2,4-Triazole	c288880
247	C₃H₄N₂	1H-Pyrazole	1hpyraz
248	C₄H₅N	(E)-2-Butenenitrile	c627269
249	C₄H₅N	(Z)-2-Butenenitrile	c1190767
250	C₄H₅N	2H-pyrrole	pyrrole2
251	C₄H₅N	3H-pyrrole	pyrrole3
252	C₄H₅N	Cyclopropanecarbonitrile	c5500210
253	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
254	C₃H₆N₂	3-Aminopropionitrile	c151188
255	C₅H₈	Spiropentane	c157404
256	C₄H₉N	Cyclobutylamine	cbam
257	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
258	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
259	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
260	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
261	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
262	H₂SO₄	Sulfuric acid	h2so4
263	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
264	CH₃NO₃	Methyl nitrate	ch3no3
265	C₄H₄O	Furan	furan
266	C₄H₄O⁺	Furan cation	furan+
267	C₄H₄S	Thiophene	furans
268	C₃H₄O₂	β–Propiolactone	beta
269	C₃H₄O₂	2-Propenoic acid	propenoic2
270	CH₂CHCONH₂	Acrylamide	c79061
271	CH₅N₃S	Hydrazinecarbothioamide	c79196
272	C₄H₆O	Cyclobutanone	cbutone
273	C₄H₆O	Furan, 2,3-dihydro-	furan23h
274	CHOCHCHCH₃	2-Butenal	butenal2
275	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
276	C₂H₆N₂O	Urea, methyl-	c598505
277	C₃H₇NO	Propanamide	propanam
278	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
279	C₄H₈O	Furan, tetrahydro-	thf
280	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
281	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
282	CHOCH₂CH₂CH₃	Butanal	butanal
283	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
284	C₃H₈O₂	Methane, dimethoxy-	c109875
285	C₃H₈O₂	Propylene glycol	c57556
286	C₃H₈S₂	1,3-Propanedithiol	c109808
287	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
288	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
289	C₄H₁₀O	Ethoxy ethane	etoet
290	C₄H₁₀O	Propane, 2-methoxy-	c598538
291	C₄H₁₀O⁺	1-Butanol cation	butanol1+
292	C₂H₅SC₂H₅	Diethyl sulfide	etset
293	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
294	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
295	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
296	FNO₃	Fluorine nitrate	fno3
297	ClFO₃	Perchloryl fluoride	clfo3
298	SO₂Cl₂	Sulfuryl chloride	so2cl2
299	F₃NO	Nitrogen trifluoride oxide	f3no
300	F₃PO	Phosphoryl fluoride	pf3o
301	Cl₃PO	Phosphoryl chloride	pcl3o
302	CF₄	Carbon tetrafluoride	cf4
303	SiF₄	Silicon tetrafluoride	sif4
304	CFCl₃	Trichloromonofluoromethane	cfcl3
305	CCl₄	Carbon tetrachloride	ccl4
306	CCl₄⁺	Carbon tetrachloride cation	ccl4+
307	SiCl₄	Silane, tetrachloro-	sicl4
308	CF₃I	trifluoroiodomethane	cf3i
309	CCl₃I	trichloroiodomethane	ccl3i
310	CFClBrI	fluorochlorobromoiodomethane	cfclbri
311	CF₂I₂	difluorodiiodomethane	cf2i2
312	CCl₂I₂	dichlorodiiodomethane	ccl2i2
313	CBr₃I	tribromoiododmethane	cbr3i
314	GeBr₄	Germanium tetrabromide	gebr4
315	CI₄	tetraiodomethane	ci4
316	SiI₄	silicon tetraiodide	sii4
317	CHClCCl₂	Trichloroethylene	chclccl2
318	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
319	HSO₃F	Fluorosulfonic acid	hso3f
320	CHClCCHCl	1,3-dichloroallene	chclcchcl
321	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
322	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
323	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
324	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
325	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
326	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
327	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
328	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
329	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
330	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
331	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
332	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
333	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
334	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
335	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
336	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
337	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
338	C₄H₉F	1-fluorobutane	butaf1
339	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
340	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
341	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
342	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
343	XeF₄	Xenon tetrafluoride	xef4
344	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
345	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
346	C₆H₅	phenyl	phenyl
347	C₆H₆	2,4-Hexadiyne	hexadiyne
348	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
349	C₆H₆	Benzene	benzene
350	C₆H₆⁺	Benzene cation	c6h6+
351	C₆H₈	(E)-hexa-1,3,5-triene	c821078
352	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
353	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
354	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
355	C₆H₈	3-Methylenecyclopentene	c930267
356	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
357	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
358	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
359	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
360	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
361	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
362	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
363	C₆H₁₀	1-Hexyne	hexyne1
364	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
365	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
366	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
367	C₆H₁₀	2-Hexyne	c764352
368	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
369	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
370	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
371	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
372	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
373	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
374	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
375	C₆H₁₂	3-methylenepentane	c760214
376	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
377	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
378	C₆H₁₂	Cyclopentane, methyl-	c96377
379	C₆H₁₂	Ethylcyclobutane	c4806615
380	C₆H₁₂	hex-1-ene	hexene1
381	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
382	C₆H₁₄	Hexane	hexane
383	C₆H₁₄	Pentane, 2-methyl-	penta2
384	C₆H₁₄	Pentane, 3-methyl-	penta3
385	C₄N₂	2-Butynedinitrile	c4n2
386	C₃H₃N₃	1,3,5-Triazine	triazine135
387	CH₃N₅	5-Aminotetrazole	c4418615
388	C₄H₄N₂	1,3-Diazine	diazine13
389	C₄H₄N₂	Pyridazine	pyridazine
390	C₄H₄N₂	Succinonitrile	c110612
391	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
392	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
393	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
394	C₅H₅N	E-2,4-pentadienenitrile	bdcn
395	C₅H₅N	Pyridine	pyridine
396	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
397	C₅H₇N	(E)-2-Pentenenitrile	c26294984
398	C₅H₇N	(E)-3-Pentenenitrile	c16529661
399	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
400	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
401	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
402	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
403	C₅H₉N	Pentanenitrile	c110598
404	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
405	C₅H₁₁N	Cyclopentanamine	cypentam
406	C₅H₁₁N	Piperidine	piper
407	C₄H₁₂N₂	1,2-Butanediamine	c4426486
408	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
409	Li₂CO₃	Lithium Carbonate	li2co3
410	C₄H₄O₂	2(5H)-Furanone	furanone
411	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
412	C₂H₄N₂O₂	Oxalamide	oxalamide
413	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
414	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
415	C₂H₄O₄	Formic acid dimer	fadimer
416	C₄H₅NO	3-Methylisoxazole	isox3m
417	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
418	C₄H₅NS	4-Methylthiazole	c693958
419	C₅H₆S	Thiophene, 2-methyl-	c554143
420	C₅H₆S	Thiophene, 3-methyl-	c616444
421	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
422	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
423	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
424	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
425	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
426	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
427	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
428	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
429	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
430	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
431	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
432	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
433	C₄H₇NO	Methacrylamide	c79390
434	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
435	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
436	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
437	CH₃CH(NH₂)COOH	Alanine	alanine
438	CH₃NHCH₂COOH	Sarcosine	sarcosine
439	NH₂CH₂CH₂COOH	β–alanine	betaalanine
440	NH₂COOC₂H₅	Urethane	urethane
441	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
442	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
443	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
444	NH₂CONHC₂H₅	Urea, ethyl-	c625525
445	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
446	C₄H₈O₂	1,4-Dioxane	dioxan14
447	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
448	C₄H₈OS	s-Ethyl thioacetate	c625605
449	C₃H₈O₃	1,2,3-Propanetriol	glycerin
450	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
451	C₄H₉NO	Butanamide	c541355
452	C₄H₉NO	Propanamide, 2-methyl-	c563837
453	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
454	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
455	C₅H₁₀O	2-Pentanone	mpk
456	C₅H₁₀O	Cyclopentanol	c96413
457	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
458	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
459	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
460	C₅H₁₀S	Cyclopentanethiol	c1679078
461	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
462	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
463	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
464	C₄H₁₀O₂	1,3-Butanediol	budiol13
465	C₄H₁₀O₂	1,4-Butanediol	budiol14
466	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
467	C₄H₁₀OS	Diethyl sulfoxide	c70291
468	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
469	C₄H₁₁NO	Diethylhydroxylamine	c3710847
470	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
471	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
472	C₅H₁₂O	1-Pentanol	pentanol1
473	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
474	C₅H₁₂O	2-Pentanol	peol2
475	C₅H₁₂O	3-Pentanol	pentan3ol
476	C₅H₁₂O	Butane, 1-methoxy-	meobu
477	C₅H₁₂O	Propane, 1-ethoxy-	proet
478	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
479	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
480	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
481	C₅H₁₂S	1-Pentanethiol	c110667
482	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
483	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
484	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
485	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
486	C₅H₁₂S	Ethyl propyl sulfide	c4110503
487	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
488	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
489	CF₃CN	Acetonitrile, trifluoro-	cf3cn
490	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
491	B₂F₄	Diboron tetrafluoride	b2f4
492	C₂F₄	Tetrafluoroethylene	c2f4
493	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
494	C₂FCl₃	fluorotrichloroethene	c2fcl3
495	C₂Cl₄	Tetrachloroethylene	c2cl4
496	PF₅	Phosphorus pentafluoride	pf5
497	PCl₅	Phosphorus pentachloride	pcl5
498	SbCl₅	Antimony pentachloride	sbcl5
499	IF₅	pentafluoroiodine	if5
500	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
501	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
502	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
503	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
504	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
505	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
506	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
507	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
508	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
509	C₆H₅CH₃	toluene	toluene
510	C₇H₈	cycloheptatriene	cht
511	C₇H₈	Quadricyclane	qucy
512	C₇H₁₂	Norbornane	nor
513	C₇H₁₆	2-methylhexane	2mhex
514	C₇H₁₆	3-methylhexane	hex3m
515	C₆H₇N	2-Methylpyridine	mp
516	C₆H₅NH₂	aniline	aniline
517	C₆H₁₃N	2-Methylpiperidine	pip2m
518	N₂O₅	Dinitrogen pentoxide	n2o5
519	C₄H₂O₃	Maleic Anhydride	malan
520	C₅H₅NO	2(1H)-Pyridinone	c72762006
521	C₅H₅NO	2(3H)-Pyridinone	c9000048
522	C₅H₅NO	2(5H)-Pyridinone	c9000037
523	C₅H₅NO	2-Pyridinol	c109104
524	C₅H₅NO	3(2H)-Pyridinone	c9000004
525	C₅H₅NO	3(4H)-Pyridinone	c9000026
526	C₅H₅NO	3(6H)-Pyridinone	c9000015
527	C₅H₅NO	3-Pyridinol	c109002
528	C₅H₅NO	4(1H)-Pryidinone	c9000060
529	C₅H₅NO	4(3H)-Pryidinone	c9000059
530	C₅H₅NO	4-Pyridinol	c626642
531	C₆H₅OH	phenol	phenol
532	C₆H₆O	2,4-Cyclohexadienone	c24599573
533	C₆H₅SH	Benzenethiol	phsh
534	C₄H₈O₂S	Sulfolane	sulfolane
535	CH(C₂H₃)₃	trivinyl methane	tvm
536	C₆H₁₂O	hexanal	c6h12o
537	CF₃COCl	trifluoroacetyl chloride	cf3cocl
538	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
539	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
540	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
541	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
542	C₆H₅Br	bromobenzene	bzbr
543	C₆H₅CHCH₂	Styrene	styrene
544	C₈H₈	cyclooctatetraene	cot
545	CH₃C₆H₄CH₃	meta-xylene	mxylene
546	CH₃C₆H₄CH₃	paraxylene	pxylene
547	C₈H₁₆	cyclooctane	cyclooct
548	C₈H₁₈	Octane	c8h18
549	C₄O₄^--	squarate dianion	c4o4--
550	C₄H₄N₂O₂	Uracil	uracil
551	C₆H₅OCH₃	Anisole	anisole
552	C₆H₁₂O₂	Methyl pivalate	c598981
553	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
554	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
555	C₂F₆	hexafluoroethane	c2f6
556	IF₇	Iodine heptafluoride	if7
557	C₆H₄F₂	metadifluorobenzene	mdfb
558	C₉H₁₂	n-propyl benzene	prbz
559	C(CN)₄	tetracyanomethane	c5n4
560	C₈H₇N	Indole	indole
561	C₆H₅NO₂	Nitrobenzene	c6h5no2
562	C₆H₅COOH	benzoic acid	benzo
563	C₁₀H₁₆	adamantane	adamantane
564	C₆N₄^-	tetracyanoethylene anion	tcne-
565	Fe(CO)₅	Iron pentacarbonyl	ipc
566	Fe(C₅H₅)₂	ferrocene	fecp2
567	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
568	C₁₂H₈	Acenaphthylene	acenaph
569	C₁₂H₁₀	biphenyl	biphenyl
570	C₆F₆	hexafluorobenzene	c6f6
571	C₁₃H₁₀	Fluorene	fluorene
572	C₁₄H₁₀	Anthracene	anth
573	C₁₄H₁₀	Phenanthrene	phenanthrene
574	C₁₄H₁₄	Bibenzyl	bibenzyl
575	C₁₂H₁₀N₂	azobenzene	azobenzene
576	C₁₆H₁₀	Pyrene	pyrene
577	C₁₈H₁₂	Tetracene	tetracene
578	C₂₄H₁₂	Coronene	coronene

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