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

List of which calculations are completed at CID /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 anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	AsH₄⁺	Arsonium
210	NH₄	Ammonium radical
211	NH₄⁺	ammonium cation	¹A₁	T_d
212	PH₄	Phosphoranyl radical
213	PH₄⁺	phosphonium cation
214	O	Oxygen atom	³S	K_h
215	O^-	Oxygen atom anion	²P	K_h
216	O⁺	Oxygen atom cation	⁴S	K_h
217	S	Sulfur atom	³P	K_h
218	S	Sulfur atom
219	S^-	Sulfur atom anion	²P	K_h
220	S⁺	Sulfur atom cation	⁴S	K_h
221	Se	Selenium atom	³P	K_h
222	Se^-	Selenium atom anion	²P	K_h
223	Se⁺	Selenium atom cation	⁴S	K_h
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH	Chromium hydride	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
277	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
278	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
279	Ne	Neon atom	¹S	K_h
280	Ne	Neon atom
281	Ne^-	Neon atom anion	²S	K_h
282	Ne⁺	Neon atom cation	²P	K_h
283	Ar	Argon atom	¹S	K_h
284	Ar^-	Argon atom anion	²S	K_h
285	Ar⁺	Argon atom cation	²P	K_h
286	Kr	Krypton atom	¹S	K_h
287	Kr⁺	Krypton cation	²P	K_h
288	HeLi⁺	Helium Lithium cation
289	NeH	neon hydrogen	²Σ	C_∞v
290	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
291	ArH⁺	Argon hydride cation	¹Σ	C_∞v
292	KrH⁺	Protonated Krypton	¹Σ	C_∞v
293	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
294	Li₂	Lithium diatomic	¹Σ_g	D_∞v
295	Li₂^-	lithium diatomic anion	²Σ_u	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	Cu₂	Copper diatomic	¹Σ_g	D_∞h
307	LiBe	Lithium Beryllium	²Σ	C_∞v
308	LiMg	Lithium magnesium	²Σ	C_∞v
309	NaBe	Sodium Beryllium	²Σ	C_∞v
310	NaMg	Sodium Magnesium	²Σ	C_∞v
311	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
312	Be₂	Beryllium diatomic	³Π_g	D_∞h
313	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
314	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
315	BeMg	Beryllium Magnesium	¹Σ	C_∞v
316	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
317	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
318	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
319	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
320	LiB	Lithium boride	³Π	C_∞v
321	LiAl	Lithium Aluminum
322	NaAl	Sodium aluminum	¹Σ	C_∞v
323	BeB	Beryllium monoboride	²Π	C_∞v
324	B₂	Boron diatomic	³Σ_g	D_∞h
325	B₂	Boron diatomic	¹Σ_g	D_∞h
326	B₂	Boron diatomic	⁵Σ_u	D_∞h
327	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
328	B₂⁺	Boron diatomic cation	²Π	D_∞h
329	BAl	Boron Aluminum	³Σ	C_∞v
330	Al₂	Aluminum diatomic	³Σ_g	D_∞h
331	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
332	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
333	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
334	BGa	Boron Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	¹Σ	C_∞v
337	Ga₂	Gallium diatomic	³P_iu
338	HBBH	Diborane(2)	³Σ_G	D_∞h
339	LiBH₄	Lithium borohydride	¹A₁	C_3v
340	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
341	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
342	B₂H₆	Diborane	¹A_g	D_2h
343	B₂H₆⁺	Diborane cation
344	Al₂H₆	dialane	¹A_G	D_2h
345	Ga₂H₆	digallane	¹A_G	D_2h
346	LiC	Lithium Carbide	⁴Σ	C_∞v
347	BeC	Beryllium Carbide	³Σ^-	C_∞v
348	BeC	Beryllium Carbide
349	CaC	Calcium monocarbide
350	BC	boron monocarbide	⁴Σ^-	C_∞v
351	BC	boron monocarbide	²Π	C_∞v
352	BC^-	boron monocarbide anion	³Π_u	C_∞v
353	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
354	BC⁺	boron monocarbide cation	¹Σ	C_∞v
355	AlC	Aluminum carbide	⁴Σ	C_∞v
356	BSi	Boron silicide	⁴Σ	C_∞v
357	BSi	Boron silicide	²Σ	C_∞v
358	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
359	C₂	Carbon diatomic	³Π_u	D_∞h
360	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
361	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	²Π	D_∞h
363	SiC	silicon monocarbide	³Σ	C_∞v
364	SiC	silicon monocarbide	¹Σ	C_∞v
365	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
366	SiC⁺	silicon monocarbide cation	²Π	C_∞v
367	Si₂	Silicon diatomic	³Σ_g	D_∞h
368	Si₂	Silicon diatomic	¹Σ_g	D_∞h
369	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
370	Si₂⁺	silcon diatomic cation	²Π	D_∞h
371	GeC	Germanium monocarbide	¹Σ	C_∞v
372	GeC	Germanium monocarbide
373	SiGe	Silicon Germanium
374	Ge₂	Germanium diatomic	³Σ_g	D_∞h
375	C₂H	Ethynyl radical	²Σ	C_∞v
376	C₂H^-	Ethynyl anion	¹Σ	C_∞v
377	C₂H⁺	Ethynyl cation	³Π	C_∞v
378	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
379	ZnCH₂	Zinc methylene	³B₁	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	CH₃SiH₃	methyl silane	¹A₁	C₃
420	Si₂H₆	disilane	¹E_u	D_3d
421	GeH₃CH₃	methyl germane	¹A₁	C_3v
422	C₂H₇⁺	Ethane, protonated	¹A	C₂
423	LiN	Lithium Nitride	³Σ	C_∞v
424	LiN	Lithium Nitride	¹Σ	C_∞v
425	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
426	LiP	Lithium monophosphide
427	LiP	Lithium monophosphide
428	BeN	Beryllium mononitride	⁴Σ	C_∞v
429	BeN	Beryllium mononitride	²Π	C_∞v
430	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
431	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
432	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
433	MgN	Magnesium Nitride
434	MgN	Magnesium Nitride
435	BN^-	boron nitride anion	²Σ	C_∞v
436	AlN^-	aluminum mononitride anion	²Σ	C_∞v
437	AlN⁺	aluminum mononitride cation	²Π	C_∞v
438	BP	Boron monophosphide	³Π	C_∞v
439	BP	Boron monophosphide	¹Σ	C_∞v
440	AlP	Aluminum monophosphide	³Σ	C_∞v
441	AlP	Aluminum monophosphide	³Π	C_∞v
442	AlP	Aluminum monophosphide	¹Σ	C_∞v
443	GaN	Gallium mononitride	³Π	C_∞v
444	GaN	Gallium mononitride	¹Σ	C_∞v
445	GaP	Gallium monophosphide	³Σ	C_∞v
446	GaP	Gallium monophosphide	¹Σ	C_∞v
447	GaAs	Gallium arsenide	³Π
448	GaAs	Gallium arsenide	¹Σ
449	BN	boron nitride	³Π	C_∞v
450	BN	boron nitride	¹Σ	C_∞v
451	BN⁺	boron nitride cation	²Π	C_∞v
452	AlN	Aluminum nitride	³Π_i	C_∞v
453	AlN	Aluminum nitride	¹Σ	C_∞v
454	CN	Cyano radical	²Σ	C_∞v
455	CN^-	cyanide anion	¹Σ	C_∞v
456	CN⁺	Cyano cation	¹Σ	C_∞v
457	CP	Carbon monophosphide	²Σ	C_∞v
458	CP^-	carbon monophosphide anion	¹Σ	C_∞v
459	CP⁺	carbon monophosphide cation	³Σ	C_∞v
460	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
461	SiN	Silicon nitride	²Σ	C_∞v
462	SiN^-	silicon mononitride anion	¹Σ	C_∞v
463	SiN⁺	silicon mononitride cation	³Π	C_∞v
464	SiP	Silicon monophosphide	²Π	C_∞v
465	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
466	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
467	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
468	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
469	N₂	Nitrogen diatomic
470	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
471	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
472	PN	Phosphorus mononitride	¹Σ	C_∞v
473	PN^-	phosphorus nitride anion	²Π	C_∞v
474	PN⁺	phosphorus nitride cation	²Π	C_∞v
475	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
476	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
477	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
478	AsN	Arsenic mononitride	¹Σ	C_∞v
479	AsP	Arsenic monophosphide	¹Σ	C_∞v
480	As₂	Arsenic diatomic	¹Σ_g	D_∞h
481	HNB	hydrogen nitrogen boron	²Σ	C_∞v
482	HNC	hydrogen isocyanide	¹Σ	C_∞v
483	HCN	Hydrogen cyanide	¹Σ	C_∞v
484	HCN^-	Hydrogen cyanide anion	²A^'	C_s
485	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
486	HNC⁺	hydrogen isocyanide cation
487	HCP	Phosphaethyne	¹Σ	C_∞v
488	HCP⁺	Phosphaethyne cation
489	NNH	Dinitrogen monohydride	²A^'	C_s
490	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
491	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
492	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
493	LiNH₂	lithium amide
494	HBNH	Boranimine	¹Σ	C_∞v
495	CNH₂	Aminomethylidyne radical	²B₂	C_2v
496	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
497	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
498	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
499	HCNH	methyleneazane	²A^'	CS cis
500	HCNH	methyleneazane	²A^'	CS trans
501	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
502	H₂NN	Isodiazene
503	N₂H₂	(E)-diazene	¹A_g	C_2h
504	N₂H₂	(Z)-Diazene	¹A₁	C_2v
505	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
506	CH₂NH	Methanimine	¹A^'	C_s
507	CH₂NH⁺	Methanimine cation
508	CHNH₂	aminomethylene
509	CHNH₂⁺	Aminocarbene cation
510	CH₂PH	Phosphaethene	¹A^'	C_s
511	BH₂NH₂	Boranamine
512	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
513	N₂H₄	Hydrazine	¹A	C₂
514	N₂H₄⁺	hydrazine cation	²A_G	C_2h
515	P₂H₄	Diphosphine	¹A	C₂
516	CH₃NH₂	methyl amine	¹A^'	C_s
517	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
518	CH₃PH₂	Methyl phosphine	¹A^'	C_s
519	SiH₃NH₂	Silane, amino
520	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
521	BH₃PH₃	borane phosphine
522	BH₃NH₃	borane ammonia	¹A₁	C_3v
523	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
524	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
525	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
526	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
527	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
528	N₂H₇⁺	ammonia ammonium dimer
529	LiO	lithium oxide	²Σ	C_∞v
530	LiO^-	lithium oxide anion	¹Σ	C_∞v
531	LiO^-	lithium oxide anion	³Σ	C_∞v
532	LiO⁺	lithium oxide cation	³Σ	C_∞v
533	LiO⁺	lithium oxide cation	¹Σ	C_∞v
534	LiS	Lithium monosulfide	²Π	C_∞v
535	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
536	NaO	sodium monoxide	²Σ	C_∞v
537	NaO^-	sodium oxide anion	¹Σ	C_∞v
538	NaO⁺	sodium oxide cation	³Σ	C_∞v
539	KO	Potassium monoxide	²Σ	C_∞v
540	KO⁺	Potassium monoxide cation	³Σ	C_∞v
541	NaS	Sodium sulfide	²Π	C_∞v
542	CuO	Copper Monoxide	²Π	C_∞v
543	LiSe	Lithium monoselenide
544	BeO	beryllium oxide	¹Σ	C_∞v
545	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
546	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
547	BeS	beryllium sulfide	¹Σ	C_∞v
548	MgO	magnesium oxide	¹Σ⁺	C_∞v
549	MgO^-	magnesium oxide anion	²Σ	C_∞v
550	MgO⁺	magnesium oxide cation	²Π	C_∞v
551	CaO	Calcium monoxide	¹Σ	C_∞v
552	MgS	magnesium sulfide	¹Σ	C_∞v
553	MgS^-	magnesium sulfide anion	²Σ	C_∞v
554	MgS⁺	magnesium sulfide cation	²Π	C_∞v
555	CaS	Calcium sulfide	¹Σ	C_∞v
556	ZnO	zinc monoxide	¹Σ	C_∞v
557	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
558	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
559	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
560	BO	boron monoxide	²Σ	C_∞v
561	BO^-	boron monoxide anion	¹Σ	C_∞v
562	AlO	Aluminum monoxide	²Σ	C_∞v
563	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
564	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
565	BS	boron sulfide	²Σ	C_∞v
566	BS^-	boron monosulfide anion	¹Σ	C_∞v
567	BS⁺	boron monosulfide cation	¹Σ	C_∞v
568	AlS	Aluminum sulfide	²Σ	C_∞v
569	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
570	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
571	ScO	Scandium monoxide	²Σ	C_∞v
572	GaO	Gallium monoxide	²Σ	C_∞v
573	GaS	Gallium monosulfide
574	BO⁺	boron monoxide cation	¹Σ	C_∞v
575	CO	Carbon monoxide	¹Σ	C_∞v
576	CO	Carbon monoxide	³Π	C_∞v
577	CO^-	carbon monoxide anion	²Π	C_∞v
578	CO⁺	carbon monoxide cation	²Σ	C_∞v
579	CS	carbon monosulfide	¹Σ	C_∞v
580	CS^-	carbon monosulfide anion	²Π	C_∞v
581	CS⁺	carbon monosulfide cation	²Σ	C_∞v
582	SiO	Silicon monoxide	¹Σ	C_∞v
583	SiO^-	silicon monoxide anion	²Π	C_∞v
584	SiO⁺	silicon monoxide cation	²Σ	C_∞v
585	SiS	silicon monosulfide	¹Σ	C_∞v
586	SiS^-	silicon monosulfide anion	²Π	C_∞v
587	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
588	TiO	Titanium monoxide	³Δ	C_∞v
589	CSe	Carbon monoselenide	¹Σ	C_∞v
590	CSe^-	Carbon monoselenide anion	²Π	C_∞v
591	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
592	GeO	Germanium monoxide	¹Σ	C_∞v
593	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
594	GeS	Germanium monosulfide	¹Σ	C_∞v
595	SiSe	Silicon Monoselenide
596	SiSe⁺	Silicon Monoselenide cation
597	GeSe	Germanium monoselenide
598	NO	Nitric oxide	²Π	C_∞v
599	NO^-	nitric oxide anion	³Σ	C_∞v
600	NO^-	nitric oxide anion	¹Δ	C_∞v
601	NO⁺	nitric oxide cation	¹Σ	C_∞v
602	NS	Mononitrogen monosulfide	²Π	C_∞v
603	NS^-	nitrogen sulfide anion	³Σ	C_∞v
604	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
605	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
606	PO	Phosphorus monoxide	²Π	C_∞v
607	PO^-	phosphorus monoxide anion	³Σ	C_∞v
608	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
609	PS	phosphorus sulfide	²Σ	C_∞v
610	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
611	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
612	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
613	VO	Vanadium monoxide	⁴Σ^-
614	AsO	Arsenic monoxide	²Π	C_∞v
615	NSe	Nitrogen monoselenide	²Π	C_∞v
616	AsS	Arsenic monosulfide	²Π	C_∞v
617	PSe	Phosphorus monoselenide	²Π	C_∞v
618	AsSe	Arsenic monoselenide	²Π	C_∞v
619	O₂	Oxygen diatomic	³Σ_g	D_∞h
620	O₂	Oxygen diatomic	¹Δ_g	D_∞h
621	O₂^-	oxygen diatomic anion	²Π	D_∞h
622	O₂^--	dioxygen dianion
623	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
624	SO	Sulfur monoxide	³Σ	C_∞v
625	SO	Sulfur monoxide	¹Σ	C_∞v
626	SO^-	sulfur monoxide anion	²Π	C_∞v
627	SO⁺	sulfur monoxide cation	²Π	C_∞v
628	S₂	Sulfur diatomic	³Σ_g	D_∞h
629	S₂	Sulfur diatomic	¹Σ	D_∞h
630	S₂^-	sulfur diatomic anion	²Π	D_∞h
631	S₂⁺	sulfur diatomic cation	²Π	D_∞h
632	SeO	Selenium monoxide	³Σ	C_∞v
633	SeO	Selenium monoxide	¹?	C_∞v
634	SeO^-	selenium monoxide anion	²Π	C_∞v
635	SeO⁺	selenium monoxide cation	²Π	C_∞v
636	SeS	Selenium monosulfide	³Σ	C_∞v
637	SeS^-	selenium monosulfide anion	²Π	C_∞v
638	SeS⁺	selenium monosulfide cation	²Π	C_∞v
639	Se₂	Selenium diatomic	³Σ_g	D_∞h
640	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
641	Se₂^-	selenium diatomic anion	²Π	D_∞h
642	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
643	LiOH	lithium hydroxide	¹Σ	C_∞v
644	NaOH	sodium hydroxide	¹Σ	C_∞v
645	KOH	Potassium hydroxide	¹Σ	C_∞v
646	BeOH	beryllium monohydroxide	²A^'	C_s
647	BeOH	beryllium monohydroxide	²Σ	C_∞v
648	MgOH	magnesium hydroxide	²A^'	C_s
649	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
650	HBO	Boron hydride oxide	¹Σ	C_∞v
651	HBS	hydrogen boron sulfide	¹Σ	C_∞v
652	COH	Hydroxymethylidyne
653	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
654	HCO	Formyl radical	²A^'	C_s
655	HCO^-	formyl anion	¹A^'	C_s
656	HCO⁺	Formyl cation	¹Σ	C_∞v
657	HCS	Thioformyl radical	²A^'	C_s
658	HCS^-	Thioformyl anion	¹A^'	C_s
659	HCS⁺	Thioformyl cation	¹Σ	C_∞v
660	HNO	Nitrosyl hydride	¹A^'	C_s
661	HNO^-	Nitrosyl hydride anion	²A^"	C_s
662	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
663	NOH	Hydroxyimidogen	³A^"	C_s
664	NOH⁺	O-protonated nitric oxide	²A^'	C_s
665	HNS	Sulfur imide	¹A^'	C_s
666	HNS^-	Sulfur imide anion	²A	C_s
667	HO₂	Hydroperoxy radical	²A^"	C_s
668	HO₂^-	Hydroperoxy anion	¹A^'	C_s
669	HO₂⁺	Hydroperoxy cation	³A^"	C_s
670	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
671	HSO⁺	Sulfur Monoxide, S-protonated
672	SOH	Sulfur Hydroxide
673	SOH⁺	Sulfur Monoxide, protonated
674	HS₂	Thiosulfeno radical	²A^"	C_s
675	H₂CO	Formaldehyde	¹A₁	C_2v
676	H₂CO^-	formaldehyde anion	²A^'	C_s
677	H₂CO^-	formaldehyde anion
678	H₂CO⁺	formaldehyde cation	²B₂	C_2v
679	HOCH	hydroxycarbene	¹A^'	CS trans
680	HOCH	hydroxycarbene	¹A^'	CS cis
681	H₂CS	Thioformaldehyde	¹A₁	C_2v
682	H₂CS^-	thioformaldehyde anion
683	H₂CS^-	thioformaldehyde anion
684	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
685	H₂CSe	Selenoformaldehyde
686	H₂NO	nitroxide	²B₁	C_2v
687	H₂NO	nitroxide	²A^'	C_s
688	H₂O₂	Hydrogen peroxide	¹A	C₂
689	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
690	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
691	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
692	H₂OO	water oxide
693	HOSH	hydrogen thioperoxide
694	H₂S₂	Disulfane	¹A	C₂
695	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
696	H₂Se₂	hydrogen diselenide
697	CH₂OH	Hydroxymethyl radical	²A	C₁
698	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
699	CH₃O	Methoxy radical	²A^'	C₁
700	CH₃O^-	methoxy anion	¹A₁	C_3v
701	CH₃O⁺	Methoxy cation	³A₁	C_3v
702	CH₃S	thiomethoxy	²A^'	C_3v
703	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
704	NH₂OH	hydroxylamine	¹A^'	C_s
705	NH₂OH⁺	Hydroxylamine cation
706	NH₃O	Ammonia Oxide	¹A₁	C_3v
707	H₂POH	Phosphinous acid	¹A₁^'	CS trans
708	H₂POH	Phosphinous acid	¹A₁^'	CS cis
709	H₃PO	Phosphine oxide	¹A₁	C_3v
710	NH₂SH	Thiohydroxylamine
711	NH₂SH	Thiohydroxylamine
712	NH₃S	sulfidoazane
713	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
714	CH₃OH	Methyl alcohol	¹A^'	C_s
715	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
716	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
717	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
718	CH₃OH⁺	Methyl alcohol cation	²A	C₁
719	CH₃SH	Methanethiol	¹A^'	C_s
720	CH₃SH⁺	Methanethiol cation	²A^"	C_s
721	SiH₃OH	silanol
722	CH₃SeH	Methane selenol	¹A^'	C_s
723	NH₂OH₂⁺	protonated hydroxylamine
724	NH₃OH⁺	N-protonated hydroxylamine
725	H₂OH₂O	water dimer	¹A^'	C_s
726	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
727	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
728	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
729	LiF	lithium fluoride	¹Σ	C_∞v
730	LiCl	lithium chloride	¹Σ	C_∞v
731	LiCl^-	lithium chloride anion	²Σ	C_∞v
732	LiCl⁺	lithium chloride cation	²Π	C_∞v
733	NaF	sodium fluoride	¹Σ	C_∞v
734	NaF^-	sodium fluoride anion	²Σ	C_∞v
735	NaF⁺	sodium fluoride cation	²Σ	C_∞v
736	KF	Potassium Fluoride	¹Σ	C_∞v
737	NaCl	Sodium Chloride	¹Σ	C_∞v
738	NaCl^-	sodium chloride anion	²Σ	C_∞v
739	NaCl⁺	sodium chloride cation	²Π	C_∞v
740	KCl	Potassium Chloride	¹Σ	C_∞v
741	CuF	Copper monofluoride	¹Σ	C_∞v
742	LiBr	Lithium Bromide	¹Σ	C_∞v
743	LiBr^-	lithium bromide anion	²Σ	C_∞v
744	LiBr⁺	lithium bromide cation	²Π	C_∞v
745	CuCl	Copper monochloride	¹Σ	C_∞v
746	NaBr	Sodium Bromide	¹Σ	C_∞v
747	NaBr^-	sodium bromide anion	²Σ	C_∞v
748	NaBr⁺	sodium bromide cation	²Π	C_∞v
749	KBr	Potassium Bromide	¹Σ	C_∞v
750	LiF^-	lithium fluoride anion	²Σ	C_∞v
751	LiF⁺	lithium fluoride cation	²Π	C_∞v
752	BeF	Beryllium monofluoride	²Σ	C_∞v
753	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
754	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
755	BeCl	beryllium monochloride	²Σ	C_∞v
756	MgF	Magnesium monofluoride	²Σ	C_∞v
757	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
758	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
759	CaF	Calcium monofluoride	²Σ	C_∞v
760	MgCl	magnesium monochloride	²Σ	C_∞v
761	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
762	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
763	CaCl	calcium monochloride	²Σ	C_∞v
764	TiCl	Titanium Monochloride	⁴Σ	C_∞v
765	ZnF	Zinc monofluoride	²Σ	C_∞v
766	ZnCl	Zinc monochloride	²Σ	C_∞v
767	CaBr	Calcium monobromide
768	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
769	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
770	BF	Boron monofluoride	¹Σ	C_∞v
771	BF^-	Boron monofluoride anion	²Π	C_∞v
772	BF⁺	Boron monofluoride cation	²Σ	C_∞v
773	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
774	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
775	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
776	BCl	boron monochloride	¹Σ	C_∞v
777	BCl^-	boron monochloride anion	²Π	C_∞v
778	BCl⁺	boron monochloride cation	²Σ	C_∞v
779	AlCl	Aluminum monochloride	¹Σ	C_∞v
780	AlCl^-	aluminum monochloride anion	²Π	C_∞v
781	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
782	ScF	Scandium monofluoride	¹Σ	C_∞v
783	BBr	Boron monobromide	¹Σ	C_∞v
784	GaF	Gallium monofluoride	¹Σ	C_∞v
785	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
786	AlBr	Aluminum monobromide
787	GaCl	Gallium monochloride	¹Σ_G	C_∞v
788	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
789	GaBr	Gallium monobromide
790	CF	Fluoromethylidyne	²Π	C_∞v
791	CF^-	carbon monofluoride anion	³Σ	C_∞v
792	CF^-	carbon monofluoride anion	¹Σ	C_∞v
793	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
794	CCl	carbon monochloride	²Π	C_∞v
795	CCl^-	carbon monochloride anion	³Σ	C_∞v
796	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
797	SiF	silicon monofluoride	²Π	C_∞v
798	SiF^-	silicon monofluoride anion	³Σ	C_∞v
799	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
800	SiCl	Clorosilylidyne	²Π	C_∞v
801	SiCl^-	silicon monochloride anion	³Σ	C_∞v
802	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
803	CBr	Carbon monobromide	²Π	C_∞v
804	GeF	Germanium monofluoride	²Π	C_∞v
805	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
806	GeCl	Germanium monochloride	²Π	C_∞v
807	GeCl⁺	Germanium monochloride cation
808	SiBr	Silicon monobromide	²Π	C_∞v
809	SiBr⁺	Silicon monobromide cation
810	NF	nitrogen fluoride	³Σ	C_∞v
811	NF	nitrogen fluoride	¹Σ	C_∞v
812	NF^-	nitrogen monofluorine anion	²Π	C_∞v
813	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
814	NCl	nitrogen monochloride	³Σ	C_∞v
815	NCl	nitrogen monochloride	¹Σ	C_∞v
816	NCl^-	nitrogen monochloride anion	²Π	C_∞v
817	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
818	PF	phosphorus monofluoride	³Σ	C_∞v
819	PF	phosphorus monofluoride	¹Δ	C_∞v
820	PF^-	phosphorus monofluoride anion	²Π	C_∞v
821	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
822	PCl	phosphorus chloride	³Σ	C_∞v
823	PCl	phosphorus chloride	¹Σ	C_∞v
824	PCl^-	phosphorus monochloride anion	²Π	C_∞v
825	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
826	AsF	Arsenic monofluoride	³Σ	C_∞v
827	AsF	Arsenic monofluoride	¹Δ	C_∞v
828	NBr	nitrogen monobromide	³Σ^-	C_∞v
829	AsCl	Arsenic monochloride	³Σ	C_∞v
830	PBr	Phosphorus monobromide
831	FO	Oxygen monofluoride	²Π	C_∞v
832	FO^-	flourine oxide anion	¹Σ	C_∞v
833	FO⁺	fluorine monoxide cation	³Σ	C_∞v
834	ClO	Monochlorine monoxide	²Π	C_∞v
835	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
836	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
837	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
838	SF	Monosulfur monofluoride	²Π	C_∞v
839	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
840	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
841	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
842	SCl	sulfur monochloride	²Π	C_∞v
843	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
844	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
845	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
846	BrO	Bromine monoxide	²Π	C_∞v
847	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
848	BrO⁺	Bromine monoxide cation
849	SeF	Selenium monofluoride	²Π	C_∞v
850	SBr	Sulfur monobromide radical
851	SBr⁺	Sulfur monobromide cation
852	SeCl	Selenium monochloride	²Π	C_∞v
853	SeBr	Selenium monobromide
854	BrCl	Bromine monochloride	¹Σ	C_∞v
855	F₂	Fluorine diatomic	¹Σ_g	D_∞h
856	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
857	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
858	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
859	ClF⁺	clorine monofluoride cation	²Π	C_∞v
860	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
861	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
862	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
863	BrF	Bromine monofluoride	¹Σ	C_∞v
864	BrF^-	bromine fluoride anion	²Σ	C_∞v
865	BrF⁺	bromine fluoride cation	²Π	C_∞v
866	BrCl^-	bromine chloride anion	²Σ	C_∞v
867	BrCl⁺	bromine chloride cation	²Π	C_∞v
868	Br₂	Bromine diatomic	¹Σ_g	D_∞h
869	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
870	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
871	HCF	Fluoromethylene	¹A^'	C_s
872	HCF	Fluoromethylene	³A^"	C_s
873	HCCl	Chloromethylene	¹A^'	C_s
874	HCCl	Chloromethylene	³A^"	C_s
875	HSiF	fluorosilylene
876	HSiCl	Chlorosilylene
877	HSiBr	monobromosilylene
878	CHBr	bromomethylene	¹A^'	C_s
879	CHBr	bromomethylene	³A^"	C_s
880	HOF	Hypofluorous acid	¹A^'	C_s
881	DOCl	Hypochlorous acid-d	¹A^'	C_s
882	HOCl	hypochlorous acid	¹A^'	C_s
883	HOCl⁺	hypochlorous acid cation
884	HOBr	Hypobromous acid	¹A^'	C_s
885	HOBr⁺	Hypobromous acid cation	²A^"	C_s
886	F₂H⁺	Fluorine, protonated	¹A^'	C_s
887	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
888	ClFH⁺	Chlorine fluoride, F-protonated
889	FClH⁺	Chlorine fluoride, Cl-protonated
890	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
891	CH₂Br	bromomethyl radical	²A^'	C_s
892	CH₂Br	bromomethyl radical
893	CH₂F	fluoromethyl radical	²A	C_s
894	CH₂F⁺	fluoromethyl cation
895	CH₂Cl⁺	chloromethyl cation
896	CH₂Cl	chloromethyl radical	²A^'	C_s
897	CH₂Cl	chloromethyl radical	²B₁	C_2v
898	NH₂F	monofluoroamine	¹A^'	C_s
899	NH₂Cl	chloramine	¹A^'	C_s
900	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
901	CH₃F⁺	methyl fluoride cation
902	CD₃F	methylfluoride-d3	¹A₁	C_3v
903	CH₃F	Methyl fluoride	¹A₁	C_3v
904	CD₃Cl	methyl chloride d3	¹A₁	C_3v
905	CH₃Cl	Methyl chloride	¹A₁	C_3v
906	SiH₃F	monofluorosilane	¹A₁	C_3v
907	SiH₃Cl	chlorosilane	¹A₁	C₁
908	CH₃Br	methyl bromide	¹A₁	C_3v
909	GeH₃F	monofluorogermane
910	GeH₃Cl	monochlorogermane
911	SiH₃Br	bromosilane	¹A₁	C_3v
912	NH₃Cl⁺	protonated monochloroammonia
913	CH₃ClH⁺	methyl chloride, protonated
914	NH₄Cl	Ammonium chloride
915	LiNe⁺	Lithium Neon cation
916	Ne₂	Neon diatomic	¹Σ_g	D_∞h
917	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
918	Ar₂	Argon diatomic	¹S_g	D_∞h
919	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
920	Li₃	Lithium trimer	²B₂	C_2v
921	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
922	C₃	carbon trimer	¹Σ_g	D_∞h
923	C₃	carbon trimer	¹A₁	C_2v
924	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
925	SiC₂	Silicon dicarbide
926	C₃H₃	cyclopropenyl radical	²A^'	C_s
927	C₃H₃	Propargyl radical	²B₁	C_s
928	C₃H₃^-	Propargyl anion	¹A^'	C_s
929	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
930	C₃H₄	cyclopropene	¹A₁	C_2v
931	CH₂CCH₂	allene	¹A₁	D_2d
932	CH₃CCH	propyne	¹A^'	C_3v
933	C₃H₅	Allyl radical	²A₂	C_2v
934	C₃H₅⁺	Allyl cation	¹A₁	C_2v
935	CH₃CHCH	1-propenyl radical	²A^'	C_s
936	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
937	C₃H₆	Cyclopropane	¹A₁^'	D_3h
938	CH₂CHCH₃	Propene	¹A^'	C_s
939	C₃H₇	n-Propyl radical	²A^"	C₁
940	C₃H₇⁺	cyclopropane, protonated
941	CH₃CHCH₃	Isopropyl radical	²A	C₂
942	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
943	C₃H₈	Propane	¹A₁	C_2v
944	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
945	Si₃H₈	trisilane
946	LiCN	lithium cyanide	¹Σ	C*V LiCN
947	LiCN	lithium cyanide	¹A^'	C_s
948	LiCN	lithium cyanide	¹Σ	C*V LiNC
949	NaCN	Sodium Cyanide	¹Σ	C_∞v
950	NaCN	Sodium Cyanide	¹A	C_s
951	NaCN	Sodium Cyanide	¹Σ	C_∞v
952	KCN	Potassium cyanide	¹Σ	C_∞v
953	KCN	Potassium cyanide	¹Σ	C_∞v
954	KCN	Potassium cyanide	¹A^'	C_s
955	ZnCN	Zinc monocyanide	²Σ	C_∞v
956	ZnNC	Zinc isocyanide	²Σ	C_∞v
957	AlCN	Aluminum monocyanide
958	AlNC	Aluminum isocyanide
959	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
960	CNN	Diazocarbene
961	NCN	Cyanoimidogen	³Σ_g	D_∞h
962	NCN	Cyanoimidogen	¹Σ_g	D_∞h
963	N₃	azide radical	²Π_g	D_∞h
964	N₃^-	azide anion	¹Σ_G	D_∞h
965	N₃⁺	azide cation	³Σ_g	D_∞h
966	N₃⁺	azide cation	³Σ	C_∞v
967	HCCN	cyanomethylene	³A^"	C_s
968	HCCN	cyanomethylene	³Σ	C_∞v
969	HCCN	cyanomethylene
970	HN₃	hydrogen azide	¹A^'	C_s
971	HN₃⁺	Hydrazoic acid cation
972	HNCNH	diiminomethane	¹A	C₂
973	CH₂N₂	diazirine	¹A₁	C_2v
974	CH₂NN	diazomethane	¹A₁	C_2v
975	NH₂CN	cyanamide	¹A^'	C_s
976	NH₂CN	cyanamide	¹A₁	C_2v
977	HNNNH⁺	1,2-Triazadienium
978	NH₂NN⁺	hydrazoic acid, protonated
979	CH₃CN	Acetonitrile	¹A₁	C_3v
980	CH₃CN^-	acetonitrile anion	²E	C_3v
981	CH₃CN^-	acetonitrile anion	²A^'	C_s
982	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
983	CH₃NC	methyl isocyanide	¹A₁	C_3v
984	CHNCH₂	2H-Azirine
985	CHNHCH	1H-Azirine
986	H₂CCNH	Ethenimine
987	H₂CNCH	methyleneaminomethylene
988	HCCNH₂	Ethynamine
989	HCNCH₂⁺	2H-Azirine cation
990	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
991	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
992	NH₂CNH⁺	cyanamide, cn protonated
993	NH₃CN⁺	cyanamide, amine protonated
994	CH₂CHNH	vinylazine	²A^"	CS cis
995	CH₂CHNH	vinylazine	²A^"	CS trans
996	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
997	NHCHNH₂	aminomethanimine	¹A	C₁
998	C₂H₅N	Aziridine	¹A^'	C₁
999	CH₂CHNH₂	aminoethene	¹A	C₁
1000	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1001	CH₃CHNH	ethanimine	¹A^'	CS NH up
1002	CH₃CHNH	ethanimine	¹A^'	CS NH down
1003	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1004	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1005	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1006	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1007	CH₃CH₂NH₂	Ethylamine
1008	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1009	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1010	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1011	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1012	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1013	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1014	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1015	Li₂S	dilithium sulfide	¹A₁	C_2v
1016	Na₂O	disodium monoxide	¹Σ_g	Linear
1017	Na₂O	disodium monoxide	¹A₁	C_2v
1018	Na₂S	Sodium sulfide
1019	Na₂S	Sodium sulfide
1020	LiO₂	Lithium dioxide
1021	NaO₂	Sodium superoxide
1022	CCO	Dicarbon monoxide	³Σ	C_∞v
1023	CCO	Dicarbon monoxide	¹Π	C_∞v
1024	CNO^-	fulminate	¹Σ	C_∞v
1025	NCO	isocyanato radical	²Π	C_∞v
1026	NCO^-	cyanate	¹Σ	C_∞v
1027	SCN	thiocyanato radical	²Π	C_∞v
1028	SCN^-	thiocyanide anion	¹Σ	C_∞v
1029	BO₂	Boron dioxide	²A^'	D_∞h
1030	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1031	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1032	N₂O	Nitrous oxide	¹Σ	C_∞v
1033	N₂O^-	Nitrous oxide anion	²A^'	C_s
1034	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1035	NNS	Nitrogen sulfide	¹Σ	C_∞v
1036	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1037	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1038	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1039	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1040	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1041	OCS	Carbonyl sulfide	¹Σ	C_∞v
1042	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1043	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1044	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1045	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1046	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1047	TiO₂	Titanium dioxide	¹A₁	C_2v
1048	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1049	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1050	OCSe	Carbonyl selenide	¹Σ	C_∞v
1051	SCSe	Carbon sulfide selenide
1052	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1053	CSe₂	Carbon diselenide	¹A₁	D_∞h
1054	NO₂	Nitrogen dioxide	²A₁	C_2v
1055	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1056	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1057	NSO	sulfinyl amidogen
1058	PO₂	Phosphorus dioxide	²A₁	C_2v
1059	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1060	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1061	SNO	Nitrogen oxide sulfide
1062	AsO₂	Aresenic dioxide	²A₁	C_2v
1063	O₃	Ozone	¹A₁	C_s
1064	O₃^-	Ozone anion	²B₁	C_2v
1065	O₃⁺	Ozone cation	²A₁	C_2v
1066	SO₂	Sulfur dioxide	¹A₁	C_2v
1067	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1068	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1069	SSO	Disulfur monoxide	¹A^'	C_s
1070	S₃	Sulfur trimer	¹A₁	C_2v
1071	S₃	Sulfur trimer
1072	S₃^-	Sulfur trimer anion	²B₁	C_2v
1073	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1074	SeO₂	Selenium dioxide	¹A₁	C_2v
1075	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1076	HCCO	ketenyl radical	²Π	C_∞v
1077	HCCO	ketenyl radical	²A^"	C_s
1078	HCNO	fulminic acid	¹Σ	C_∞v
1079	HCNO	fulminic acid	¹A^'	C_s
1080	HOCN	cyanic acid	¹A^'	C_s
1081	HNCS	Isothiocyanic acid
1082	HNCS	Isothiocyanic acid
1083	HSCN	thiocyanic acid	¹A^'	C_s
1084	HCO₂^-	formate anion	¹A₁	C_2v
1085	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1086	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1087	HCOO	formate neutral radical	²A^'	C_s
1088	HOCO	Hydrocarboxyl radical	¹A^'	cis
1089	HOCO	Hydrocarboxyl radical	¹A^'	trans
1090	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1091	HNO₂⁺	nitrous acid cation	²A^'	C_s
1092	O₃H⁺	protonated ozone	¹A^'	C_s
1093	O₃H⁺	protonated ozone
1094	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1095	C₂H₂O	Oxirene	¹A₁	C_2v
1096	CH₂CO	Ketene	¹A₁	C_2v
1097	CH₂CO⁺	Ketene cation	²B₁	C_2v
1098	HCCOH	ethynol	¹A^'	C_s
1099	CH₂CS	Thioketene
1100	Be(OH)₂	Beryllium hydroxide
1101	Be(OH)₂	Beryllium hydroxide
1102	Be(OH)₂	Beryllium hydroxide
1103	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1104	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1105	NH₂NO	Nitrosamide	¹A	C₁
1106	CH₂O₂	Dioxirane	¹A₁	C_2v
1107	H₂COO	Dioxymethyl radical	²A^'	C_s
1108	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1109	HCOOH	Formic acid	¹A^'	C_s
1110	HCOOH	Formic acid
1111	H₂O₃	Hydrogen trioxide	¹A	C₂
1112	HSSSH	trisulfane	¹A	C₂
1113	HSSSH	trisulfane	¹A^'	C_s
1114	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1115	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1116	BH₃CO	Borane carbonyl	¹A₁	C_3v
1117	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1118	CH₂CHO	Vinyloxy radical	²A^"	C_s
1119	CH₂COH⁺	ketene, protonated
1120	CH₃CO	Acetyl radical	²A^'	C_s
1121	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1122	CH₂NOH	formaldoxime	¹A^'	C_s
1123	CH₃NO	nitrosomethane	¹A^'	C_s
1124	CHONH₂	formamide	¹A^'	Planar
1125	CHONH₂	formamide	¹A	Non-Planar
1126	CNOH₃	1,2-oxaziridine	¹A	C₁
1127	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1128	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1129	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1130	CHSNH₂	thioformamide
1131	NHCHSH	Methanimidothioic acid
1132	CH₂OOH	CH2OOH radical	²A	C₁
1133	CH₃OO	methylperoxy radical	²A^"	C_s
1134	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1135	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1136	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1137	C₂H₄O⁺	ethylene oxide cation
1138	CH₂CHOH	ethenol	¹A^'	C_s
1139	CH₃CHO	Acetaldehyde	¹A^'	C_s
1140	CH₃CHO⁺	acetaldehyde cation
1141	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1142	C₂H₄S	Thiirane	¹A₁	C_2v
1143	CH₂CHSH	Ethenethiol
1144	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1145	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1146	NH₂CHOH⁺	Formamide, O-protonated
1147	CH₂(OH)₂	methanediol	¹A	C₂
1148	CH₃OOH	Methyl peroxide	¹A	C₁
1149	CH₃SSH	Hydrogen methyl disulfide
1150	HSCH₂SH	Methanedithiol
1151	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1152	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1153	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1154	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1155	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1156	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1157	CH₃OCH₂	methoxymethyl radical	²A	C₁
1158	NH₂CH₂OH	aminomethanol
1159	CH₃CH₂OH	Ethanol	¹A^'	C_s
1160	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1161	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1162	CH₃CH₂SH	ethanethiol	¹A	C₁
1163	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1164	CH₃SCH₃⁺	dimethyl sulfide cation
1165	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1166	CuF₂	Copper difluoride	²Π_g	D_∞h
1167	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1168	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1169	FCN	Cyanogen fluoride	¹Σ	C_∞v
1170	ClCN	chlorocyanogen	¹Σ	C_∞v
1171	BrCN	Cyanogen bromide	¹Σ	C_∞v
1172	FBO	Boron monofluoride monoxide
1173	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1174	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1175	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1176	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1177	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1178	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1179	BeBr₂	Beryllium bromide
1180	CaBr₂	Calcium dibromide
1181	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1182	FCO	Carbonyl fluoride	²A^'	C_s
1183	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1184	ClCO	carbonyl monochloride	²A^'	C_s
1185	BF₂	Boron difluoride radical	²A₁	C_2v
1186	FNO	Nitrosyl fluoride	¹A^'	C_s
1187	ClNO	Nitrosyl chloride	¹A^'	C_s
1188	FNS	Thionitrosyl fluoride	¹A^'	C_s
1189	FSN	Thiazyl fluoride	¹A^'	C_s
1190	OPCl	Phosphorus oxychloride
1191	BrNO	Nitrosyl bromide	¹A^'	C_s
1192	CF₂	Difluoromethylene	¹A₁	D_∞h
1193	CF₂	Difluoromethylene	³B₁	C_2v
1194	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1195	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1196	CFCl	chlorofluoromethylene	¹A^'	C_s
1197	SiF₂	Silicon difluoride	¹A₁	C_2v
1198	SiF₂	Silicon difluoride	³B₁	C_2v
1199	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1200	CCl₂	dichloromethylene	¹A₁	C_2v
1201	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1202	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1203	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1204	GeF₂	Germanium difluoride	¹A₁	C_2v
1205	GeCl₂	Germanium dichloride	¹A₁	C_2v
1206	CBr₂	dibromomethylene	¹A₁	C_2v
1207	CBr₂	dibromomethylene	³B₁	C_2v
1208	FOO	Dioxygen monofluoride radical	²A^"	C_s
1209	FOO⁺	Fluorine dioxide cation
1210	ClOO	chloroperoxy radical	²A^"	C_s
1211	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1212	OClO	Chlorine dioxide	²B₁	D_∞h
1213	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1214	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1215	ClSO	Sulfur chloride oxide	²A^"	C_s
1216	ClS₂	Sulfur chloride	²A^"	C_s
1217	BrOO	Bromine dioxide
1218	OBrO	Bromine dioxide radical	²B₁	C_2v
1219	NF₂	Difluoroamino radical	²B₁	C_2v
1220	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1221	PF₂	Phosphorus difluoride
1222	PF₂⁺	Phosphorus difluoride cation
1223	FClO	chlorosyl fluoride	¹A^'	C_s
1224	F₂O	Difluorine monoxide	¹A₁	C_2v
1225	ClOF	Chlorine hypofluorite	¹A^'	C_s
1226	SF₂	sulfur difluoride	¹A₁	C_2v
1227	SF₂^-	sulfur difluoride anion	²A^'	C_s
1228	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1229	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1230	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1231	SCl₂	Sulfur dichloride	¹A₁	C_2v
1232	SeF₂	Selenium difluoride
1233	BrOCl	Bromine hypochlorite	¹A^'	C_s
1234	SeCl₂	Selenium Dichloride
1235	SBr₂	Sulfur dibromide
1236	SeBr₂	Selenium dibromide
1237	BrOBr	Bromine oxide	¹A₁	C_2v
1238	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1239	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1240	Br₃^-	tribromide anion
1241	SFCl	Sulfur chloride fluoride
1242	HCCF	Fluoroacetylene	¹Σ	C_∞v
1243	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1244	HCCCl	Chloroacetylene	¹Σ	C_∞v
1245	HCCBr	bromoacetylene	¹Σ	C_∞v
1246	HFCO	formyl fluoride	¹A^'	C_s
1247	HFCO⁺	formyl fluoride cation	²A^'	C_s
1248	COHCl	Formyl chloride	¹A^'	C_s
1249	COHBr	Formyl bromide	¹A^'	C_s
1250	BHF₂	Difluoroborane	¹A₁	C_2v
1251	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1252	CHCl₂	dichloromethyl radical	²B₁	C_2v
1253	CHCl₂	dichloromethyl radical	²A^'	C_s
1254	CHF₂	difluoromethyl radical	²A	C_s
1255	CHF₂⁺	difluoromethyl cation
1256	CHFCl	Chlorofluoromethyl radical
1257	CHFCl⁺	Chlorofluoromethyl cation
1258	CHCl₂⁺	dichloromethyl cation
1259	CHBr₂	dibromomethyl radical
1260	HOClO	Chlorous acid	¹A	C₁
1261	NHF₂	difluoramine
1262	NHCl₂	dichloroamine
1263	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1264	CH₂FCl	fluorochloromethane	¹A^'	C_s
1265	SiH₂F₂	difluorosilane
1266	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1267	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1268	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1269	CH₂Br₂	dibromomethane	¹A₁	C_2v
1270	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1271	CH₃MgBr	Methyl Magnesium Bromide
1272	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1273	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1274	C₂H₃Br	vinyl bromide	¹A^'	C_s
1275	CH₂FOH	fluoromethanol
1276	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1277	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1278	CHClCH₃	1-chloroethyl radical	²A	C₁
1279	C₂H₅F	fluoroethane	¹A^'	C_s
1280	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1281	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1282	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1283	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1284	C₄	Carbon tetramer	³Σ_g	D_∞h
1285	C₄	Carbon tetramer
1286	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1287	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1288	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1289	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1290	C₄H₄	cyclobutadiene	¹A_g	D_2h
1291	C₄H₄	Tetrahedrane
1292	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1293	C₄H₆	1-Methylcyclopropene	¹A	C₁
1294	C₄H₆	Cyclobutene	¹A₁	C_2v
1295	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1296	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1297	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1298	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1299	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1300	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1301	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1302	C₄H₈	methylcyclopropane	¹A^'	C_s
1303	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1304	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1305	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1306	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1307	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1308	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1309	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1310	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1311	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1312	Li₃N	trilithium nitride	¹A^'	D_3h
1313	Li₃N	trilithium nitride	¹A₁	C_3v
1314	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1315	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1316	P₄	Phosphorus tetramer	¹A₁	T_d
1317	As₄	Arsenic tetramer	¹A₁	T_d
1318	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1319	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1320	H₂CNCN	cyanamide, methylene
1321	HNCCNH	Ethenediimine
1322	C₃H₃N	acrylonitrile	¹A^'	C_s
1323	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1324	CH₃N₃	methyl azide	¹A^'	C_s
1325	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1326	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1327	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1328	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1329	CH₅N₃	Guanidine	¹A	C₁
1330	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1331	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1332	H₂NCHCHNH₂	diaminoethylene
1333	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1334	CH₆N₃⁺	guanidinium	¹A₁	D₃
1335	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1336	CH₇N₃	triaminomethane
1337	C₄H₈	cyclobutane	¹A₁	D_2d
1338	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1339	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1340	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1341	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1342	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1343	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1344	N(SiH₃)₃	trisilylamine
1345	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1346	(CH₃)₃NH⁺	protonated trimethyl amine
1347	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1348	Na₂O₂	disodium dioxide
1349	K₂O₂	dipotassium dioxide
1350	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1351	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1352	ONNO	NO dimer	¹A_g	trans C2H
1353	ONNO	NO dimer	¹A₁	cis C2V
1354	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1355	CO₃^--	carbonate	¹A₁^'	D_3h
1356	CS₃^--	Carbonotrithioate
1357	NO₃	Nitrogen trioxide	²B₂	one long, two short
1358	NO₃^-	nitrate anion	¹A₁^'	D_3h
1359	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1360	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1361	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1362	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1363	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1364	SO₃^--	Sulfate dianion
1365	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1366	SeO₃	selenium trioxide	¹A₁^'	D_3h
1367	S₄	Sulfur tetramer
1368	S₄	Sulfur tetramer
1369	S₄	Sulfur tetramer
1370	HCO₃^-	bicarbonate anion
1371	HNO₃	Nitric acid	¹A^'	C_s
1372	HSO₃	Hydroxysulfonyl radical	²A	C₁
1373	NH₂NO₂	nitramide	¹A^'	C_s
1374	C₃H₂O	Propadienal
1375	C₃H₂O	Propadienal
1376	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1377	H₂CO₃	Carbonic acid	¹A₁	C_2v
1378	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1379	H₂SO₃	Sulfurous acid	¹A^'	C_s
1380	CH₃NCO	methylisocyante
1381	HOCH₂CN	cyanomethanol
1382	CH₃COO^-	acetate anion	¹A^'	eclipsed
1383	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1384	CH₃ONO	Methyl nitrite	¹A^'	C₁
1385	NH₂COOH	Carbamic acid	¹A^'	C_s
1386	NH₂COOH	Carbamic acid	¹A	C₁
1387	H₃BO₃	Boric acid	¹A^'	C_3h
1388	H₃AlO₃	Aluminum hydroxide
1389	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1390	C₃H₄O	allenol	¹A^'	C_s
1391	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1392	CH₂CHCHO	Acrolein	¹A^'	C_s
1393	CH₂CHCHO	Acrolein
1394	NH₂CONH₂	Urea	¹A	C₂
1395	NH₂CONH₂	Urea	¹A^'	C_s
1396	NH₂CONH₂	Urea	¹A₁	C_2v
1397	NH₂CSNH₂	Thiourea	¹A	C₂
1398	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1399	CH₃COOH	Acetic acid	¹A^'	C_s
1400	CH₃OCHO	methyl formate	¹A^'	C_s
1401	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1402	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1403	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1404	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1405	CH₂C(OH)NH₂	1-amino vinyl alchohol
1406	CH₃C(OH)=NH	Ethaninidic acid
1407	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1408	CH₃CONH₂	Acetamide	¹A^'	C₁
1409	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1410	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1411	CH₃CSNH₂	Ethanethioamide
1412	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1413	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1414	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1415	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1416	C₃H₅OH	Cyclopropanol	¹A	C₁
1417	C₃H₆O	2-Propen-1-ol	¹A	C₁
1418	C₃H₆O	Acetone enol	¹A^'	C_s
1419	C₃H₆O	Oxetane	¹A₁	C_2v
1420	C₃H₆O	Oxetane	¹A^'	C_s
1421	C₃H₆O	Propylene oxide	¹A	C₁
1422	CH₃CH₂CHO	Propanal	¹A^'	C_s
1423	CH₃COCH₃	Acetone	¹A₁	C_2v
1424	CH₃COCH₃^-	acetone anion	²A^'	C_s
1425	C₃H₆S	Thietane	¹A^'	C_s
1426	C₃H₆S	Thiirane, methyl-	¹A	C₁
1427	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1428	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1429	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1430	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1431	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1432	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1433	C₃H₇OH	1-Propanol	¹A^'	C_s
1434	C₃H₇OH	1-Propanol
1435	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1436	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1437	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1438	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1439	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1440	Li₂F₂	Lithium fluoride dimer
1441	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1442	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1443	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1444	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1445	FNO₂	Nitryl fluoride	¹A₁	C_2v
1446	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1447	ClNO₂	Nitryl chloride	¹A₁	C_2v
1448	ClONO	chlorine nitrite	¹A^'	CS cis
1449	BrONO	Bromine nitrite	¹A^'	CS trans
1450	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1451	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1452	CF₂O	Carbonic difluoride	¹A₁	C_2v
1453	CF₂O⁺	Carbonic difluoride cation
1454	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1455	CCl₂O	Phosgene	¹A₁	C_2v
1456	Cl₂CS	Thiophosgene	¹A₁	C_2v
1457	COBr₂	Carbonic dibromide	¹A₁	C_2v
1458	BF₃	Borane, trifluoro-	¹A^'	D_3h
1459	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1460	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1461	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1462	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1463	BF₃⁺	boron trifluoride cation
1464	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1465	BClF₂	Chlorodifluoroborane
1466	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1467	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1468	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1469	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1470	BCl₃⁺	Boron Trichloride cation
1471	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1472	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1473	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1474	BBr₃	Boron tribromide	¹A₁^'	D_3h
1475	ClO₃^-	chlorate anion	¹A₁	C_3v
1476	CF₃	Trifluoromethyl radical	²A₁	C_3v
1477	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1478	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1479	CF₂Cl	difluorochloromethyl radical
1480	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1481	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1482	CFCl₂	dichlorofluoromethyl radical
1483	CCl₃	Trichloromethyl radical	²A₁	C₃
1484	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1485	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1486	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1487	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1488	CBr₃	tribromomethyl radical
1489	FOOF	Perfluoroperoxide	¹A	C₂
1490	ClO₂F	Chloryl fluoride	¹A^'	C_s
1491	F₂SO	Thionyl Fluoride	¹A^'	C_s
1492	ClOOCl	Dichlorine dioxide	¹A	C₂
1493	FSSF	Difluorodisulfane	¹A	C₂
1494	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1495	SOCl₂	thionyl chloride	¹A^'	C_s
1496	SSCl₂	Thiothionyl chloride
1497	SeOCl₂	selenium oxychloride	¹A^'	C_s
1498	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1499	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1500	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1501	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1502	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1503	NCl₃	nitrogen trichloride	¹A₁	C_3v
1504	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1505	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1506	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1507	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1508	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1509	ClSSCl	Disulfur dichloride	¹A	C₂
1510	SF₃	Sulfur trifluoride	²A^'	C_s
1511	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1512	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1513	BrF₃	Bromine trifluoride	¹A₁	C_2v
1514	HClO₃	Chloric Acid	¹A^'	C_s
1515	HClO₃	Chloric Acid	¹A	C₁
1516	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1517	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1518	SiHF₃	trifluorosilane
1519	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1520	CDCl₃	trichloromethane-d	¹A₁	C_3v
1521	CHCl₃	Chloroform	¹A₁	C_3v
1522	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1523	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1524	CHFClBr	fluorochlorobromomethane	¹A	C₁
1525	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1526	CHBr₂F	dibromofluoromethane
1527	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1528	CHBr₃	bromoform	¹A₁	C_3v
1529	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1530	AsF₃H⁺	Arsenic trifluoride, protonated
1531	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1532	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1533	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1534	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1535	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1536	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1537	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1538	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1539	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1540	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1541	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1542	CH₃COF	Acetyl fluoride	¹A^'	NULL
1543	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1544	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1545	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1546	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1547	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1548	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1549	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1550	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1551	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1552	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1553	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1554	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1555	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1556	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1557	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1558	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1559	CH₂CHCH₂F	Allyl Fluoride
1560	CH₂CHCH₂F	Allyl Fluoride
1561	CH₃CHCHF	trans-1-Fluoro-1-propene
1562	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1563	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1564	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1565	CH₂FCH₂OH	2-fluoroethanol
1566	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1567	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1568	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1569	CH₂FCH₂CH₃	1-Fluoropropane
1570	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1571	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1572	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1573	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1574	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1575	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1576	B₅H₉	pentaborane9
1577	C₅H₄	pentatetraene
1578	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1579	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1580	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1581	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1582	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1583	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1584	C₅H₆	Propellane	¹A₁	D_3h
1585	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1586	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1587	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1588	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1589	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1590	C₅H₈	1,4-Pentadiene	¹A	C₂
1591	C₅H₈	1-pentyne	¹A^'	C_s
1592	C₅H₈	2,3-Pentadiene	¹A	C₁
1593	C₅H₈	Bicyclo[1.1.1]pentane
1594	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1595	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1596	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1597	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1598	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1599	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1600	C₅H₁₀	Cyclopentane	¹A	C₁
1601	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1602	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1603	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1604	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1605	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1606	C₅H₁₂	Pentane	¹A₁	C_2v
1607	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1608	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1609	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1610	C₃H₂N₂	Malononitrile	¹A₁	C_s
1611	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1612	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1613	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1614	C₄H₄N	pyrrolide radical	²A₂	C_2v
1615	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1616	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1617	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1618	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1619	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1620	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1621	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1622	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1623	C₄H₅N	Pyrrole	¹A₁	C_2v
1624	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1625	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1626	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1627	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1628	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1629	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1630	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1631	C₅H₈	Spiropentane	¹A₁	D_2d
1632	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1633	C₄H₉N	Pyrrolidine	¹A^'	C_s
1634	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1635	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1636	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1637	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1638	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1639	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1640	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1641	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1642	B₂O₃	diboron trioxide
1643	B₂O₃	diboron trioxide
1644	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1645	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1646	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1647	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1648	PO₄^---	phosphate	¹A₁	T_d
1649	SO₄^--	sulfate	¹A₁	T_d
1650	HOONO₂	peroxy nitric acid	¹A	C₁
1651	HSO₄^-	bisulfate anion	¹A^'	C_s
1652	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1653	CHOCOOH	oxo acetic acid	¹A^'	C_s
1654	CHOOCHO	diformyl ether
1655	H₂SO₄	Sulfuric acid	¹A	C₁
1656	H₂SeO₄	Selenic acid	¹A	C₂
1657	C₃H₃NO	Isoxazole	¹A^'	C_s
1658	C₃H₃NO	Oxazole	¹A^'	C_s
1659	C₃H₃NS	Thiazole
1660	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1661	H₃PO₄	Phosphoric Acid	¹A	C₃
1662	C₄H₄O	Furan	¹A₁	C₂
1663	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1664	C₄H₄S	Thiophene	¹A₁	C_2v
1665	C₄H₄Se	selenophene
1666	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1667	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1668	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1669	C₃H₄O₂	propanedial	¹A	C₁
1670	C₃H₄O₂	propenalol	¹A^'	C_s
1671	HOCHCCHOH	allenediol	¹A	C₂
1672	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1673	C₂H₄O₃	trioxolane124	¹A	C₂
1674	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1675	CH₂CHCONH₂	Acrylamide	¹A	C_s
1676	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1677	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1678	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1679	H₂NCH₂COOH	Glycine	¹A^'	C_s
1680	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1681	C₄H₆O	cis-2-butenal	¹A	C_s
1682	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1683	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1684	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1685	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1686	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1687	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1688	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1689	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1690	CH₂CHSCHCH₂	Divinyl sulfide
1691	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1692	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1693	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1694	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1695	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1696	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1697	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1698	C₃H₇NO	dimethylformamide	¹A^'	C_s
1699	C₃H₇NO	Propanamide	¹A^'	C₁
1700	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1701	C₄H₈O	Cyclobutanol	¹A^'	C₁
1702	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1703	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1704	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1705	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1706	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1707	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1708	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1709	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1710	C₃H₈O₂	Propylene glycol	¹A	C₁
1711	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1712	C₄H₁₀O	1-Butanol	¹A^'	C_s
1713	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1714	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1715	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1716	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1717	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1718	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1719	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1720	C₄H₉SH	1-Butanethiol
1721	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1722	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1723	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1724	FNO₃	Fluorine nitrate	¹A^'	C_s
1725	ClONO₂	Chlorine nitrate	¹A^'	C_s
1726	BrONO₂	Bromine nitrate	¹A^'	C_s
1727	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1728	ClO₄^-	perchlorate anion	¹A₁	T_d
1729	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1730	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1731	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1732	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1733	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1734	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1735	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1736	CF₄	Carbon tetrafluoride	¹A₁	T_d
1737	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1738	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1739	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1740	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1741	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1742	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1743	CCl₄	Carbon tetrachloride	¹A₁	T_d
1744	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1745	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1746	CBrCl₂F	bromodichlorofluoromethane
1747	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1748	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1749	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1750	CBr₂ClF	dibromochlorofluoromethane
1751	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1752	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1753	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1754	CBr₄	Carbon tetrabromide	¹A₁	T_d
1755	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1756	GeBr₄	Germanium tetrabromide
1757	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1758	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1759	SeF₄	Selenium tetrafluoride
1760	SCl₄	Sulfur tetrachloride
1761	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1762	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1763	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1764	HClO₄	perchloric acid	¹A	C_s
1765	HSO₃F	Fluorosulfonic acid	¹A	C₁
1766	CF₃OH	trifluoromethanol	¹A^'	C_s
1767	CH₂ClCCCl	1,3-dichloropropyne
1768	CHCl₂CCH	3,3-dichloropropyne
1769	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1770	CHCl₂CHO	dichloroacetaldehyde
1771	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1772	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1773	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1774	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1775	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1776	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1777	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1778	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1779	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1780	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1781	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1782	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1783	CH₂FCH₂CH₂F	1,3-difluoropropane
1784	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1785	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1786	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1787	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1788	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1789	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1790	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1791	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1792	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1793	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1794	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1795	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1796	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1797	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1798	C₂H₂N₂O	Furazan
1799	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1800	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1801	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1802	C₆H₄	Benzyne	¹A₁	C_2v
1803	C₆H₅^-	phenyl anion	¹A₁	C_2v
1804	C₆H₆	Prismane
1805	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1806	C₆H₆	Benzvalene	¹A₁	C_2v
1807	C₆H₆	Dewar Benzene
1808	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1809	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1810	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1811	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1812	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1813	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1814	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1815	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1816	C₆H₁₀	cyclohexene	¹A	C₂
1817	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1818	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1819	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1820	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1821	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1822	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1823	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1824	C₆H₁₂	Cyclohexane	¹A	twist boat
1825	C₆H₁₂	hex-1-ene	¹A^'	C_s
1826	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1827	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1828	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1829	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1830	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1831	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1832	B₃N₃H₆	borazine	¹A₁^'	D_3h
1833	C₆H₆	Fulvene	¹A₁	C_2v
1834	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1835	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1836	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1837	C₅H₁₁N	Piperidine	¹A^'	NH axial
1838	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1839	C₂O₄^--	oxalate anion	¹A₁	D_2d
1840	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1841	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1842	C₃H₂O₃	vinylene carbonate
1843	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1844	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1845	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1846	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1847	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1848	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1849	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1850	C₅H₆O	2H-Pyran
1851	C₅H₆O	2-methylfuran	¹A^'	C_s
1852	C₅H₆O	3-Methylfuran	¹A^'	C_s
1853	C₅H₆O	Pentadienal
1854	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1855	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1856	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1857	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1858	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1859	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1860	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1861	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1862	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1863	C₃H₇ONO	Propyl nitrite	¹A	C₁
1864	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1865	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1866	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1867	C₅H₈O	Cyclopentanone	¹A	C₂
1868	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1869	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1870	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1871	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1872	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1873	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1874	C₅H₁₀O	Pentanal	¹A^'	C₁
1875	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1876	C₅H₁₂O	3-Pentanol	¹A	C₁
1877	C₄F₂	difluorobutadiyne
1878	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1879	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1880	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1881	C₂ClF₃	Ethene, chlorotrifluoro-
1882	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1883	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1884	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1885	C₂Br₄	tetrabromoethene
1886	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1887	SiF₅^-	silicon pentafluoride anion
1888	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1889	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1890	SF₅	Sulfur pentafluoride	²A₁	C_4v
1891	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1892	BrF₅	bromine pentafluoride	¹A₁	C_4v
1893	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1894	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1895	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1896	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1897	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1898	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1899	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1900	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1901	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1902	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1903	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1904	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1905	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1906	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1907	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1908	C₄H₈O₂	Butanoic acid	¹A	C₁
1909	C₆H₅CH₂	benzyl radical	²B₁	C_s
1910	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1911	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1912	C₇H₈	Norbornadiene	¹A₁	C_2v
1913	C₇H₁₂	Norbornane	¹A₁	C_2v
1914	C₇H₁₄	cycloheptane	¹A	C₂
1915	C₇H₁₆	2-methylhexane	¹A	C₁
1916	CH(CN)₃	tricyanomethane
1917	HN=C=C(CN)₂	Dicyanoketenimine
1918	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1919	C₆H₁₃N	cyclohexanamine	¹A	C₁
1920	C₆H₁₅N	triethylamine	¹A	C₃
1921	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1922	C₅H₄O₂	furfural	¹A^'	OCCO cis
1923	C₅H₄O₂	furfural	¹A^'	OCCO trans
1924	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1925	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1926	C₅H₈O₂	Acetylacetone	¹A	C₂
1927	C₇H₁₀	Norbornene
1928	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1929	C₆H₁₂O	Oxepane
1930	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1931	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1932	F₂CCCF₂	tetrafluoroallene
1933	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1934	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1935	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1936	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1937	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1938	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1939	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1940	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1941	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1942	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1943	C₆H₅Br	bromobenzene	¹A₁	C_2v
1944	C₈H₆	Calicene	¹A₁	C_2v
1945	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1946	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1947	C₈H₆	Pentalene	¹A_g	C_2h
1948	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1949	C₈H₈	cubane	¹A_1G	O_h
1950	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1951	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1952	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1953	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1954	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1955	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1956	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1957	S₄N₄	Tetrasulfur tetranitride
1958	S₈	Octasulfur	¹A₁	D_4d
1959	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1960	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1961	C₆H₅OCH₃	Anisole	¹A^'	C_s
1962	C₅H₉NO₂	Proline	¹A	C₁
1963	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1964	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1965	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1966	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1967	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1968	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1969	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1970	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1971	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1972	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1973	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1974	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1975	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1976	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1977	C₆H₄Cl₂	1,4-dichlorobenzene
1978	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1979	C₉H₈	Indene	¹A^'	C_s
1980	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1981	C₉H₂₀	Nonane	¹A₁	C_2v
1982	C(CN)₄	tetracyanomethane	¹A₁	T_d
1983	C₅H₄N₄	purine	¹A	C_s
1984	C₈H₇N	Indole	¹A^'	C_s
1985	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1986	C₆H₅COOH	benzoic acid	¹A^'	C_s
1987	CH₃COC₆H₅	acetophenone	¹A	C₁
1988	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1989	C₃F₆	hexafluoropropene
1990	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1991	C₈H₁₈O	1-Octanol
1992	C₁₀H₈	Azulene	¹A₁	C_2v
1993	C₁₀H₈	naphthalene	¹A_g	D_2h
1994	C₁₀H₁₀	bullvalene
1995	C₁₀H₁₆	adamantane	¹A₁	T_d
1996	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1997	C₁₀H₂₂	Decane	¹A_G	C_2h
1998	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1999	C₄F₆	perfluorobutadiene	¹A	C₂
2000	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2001	C₁₂H₈	biphenylene	¹A_g	D_2h
2002	C₁₂H₁₀	Heptalene	¹A	C₂
2003	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2004	S₂F₁₀	disulphur decafluoride
2005	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2006	C₁₄H₁₄	Bibenzyl	¹A	C₂
2007	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2008	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2009	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2010	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2011	C₂₄H₁₂	Coronene	¹A_1G	D_6h

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	Li₂⁺	lithium diatomic cation	li2+
33	BC⁺	boron monocarbide cation	bc+
34	TiN	Titanium mononitride	tin
35	SbN	Antimony nitride	sbn
36	TeO	Tellurium monoxide	teo
37	Te₂	Tellurium diatomic	te2
38	H₂ONH₃	Water Ammonia Dimer	h2onh3
39	LiI	Lithium Iodide	lii
40	NaI	Sodium Iodide	nai
41	KI	Potassium Iodide	ki
42	ZnF^-	Zinc monofluoride anion	znf-
43	ZnF⁺	Zinc monofluoride cation	znf+
44	AlI	Aluminum monoiodide	ali
45	SbF	Antimony monofluoride	sbf
46	SbCl	Antimony monochloride	sbcl
47	IO	Iodine monoxide	io
48	ClF^-	clorine monofluoride anion	clf-
49	IF	Iodine monofluoride	if
50	ICl	Iodine monochloride	icl
51	IBr	Iodine monobromide	ibr
52	I₂	Iodine diatomic	i2
53	I₂⁺	Iodine diatomic cation	i2+
54	HOI	Hypoiodous acid	hoi
55	FHF	Hydrogen difluoride	fhf
56	CH₃Cl⁺	Methyl chloride cation	ch3cl+
57	CH₃I	methyl iodide	ch3i
58	SiH₃I	Silyl Iodide	sih3i
59	C₃H₃⁺	cyclopropenyl cation	cpr+
60	CuCN	Copper cyanide	cucn
61	HCNN	diazomethyl radical	hcnn
62	NH₂BHNH₂	diaminoborane	nh2bhnh2
63	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
64	SCTe	Carbon sulfide Telluride	scte
65	TeO₂	Tellurium Dioxide	teo2
66	CS₂H⁺	Carbon disulfide, protonated	cs2h+
67	HNCO	Isocyanic acid	hnco
68	HNNO	nitrosoazane	hnno
69	HNO₂	Nitrous acid	hno2
70	CH₃CO^-	Acetyl anion	ch3co-
71	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
72	H₂OH₂CO	water formaldehyde dimer	h2oh2co
73	CH₃OHH₂O	methanol water dimer	ch3ohh2o
74	H₂OCH₃OH	water methanol dimer	h2och3oh
75	ICN	Cyanogen iodide	icn
76	INO	Nitrosyl iodide	ino
77	I₃^-	triiodide	i3-
78	CH₂FI	fluoroiodomethane	ch2fi
79	CH₂ClI	chloroiodomethane	ch2cli
80	CH₂BrI	bromoiodomethane	ch2bri
81	CH₂I₂	Diiodomethane	ch2i2
82	CH₂CHF⁺	fluoroethene cation	ch2chf+
83	C₂H₃I	Vinyl iodide	c2h3i
84	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
85	C₂H₅I	Ethyl iodide	c2h5i
86	XeF₂	Xenon difluoride	xef2
87	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
88	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
89	B(CH₃)₃	trimethylborane	bme3
90	SiH(CH₃)₃	trimethylsilane	trimsi
91	C₃H₇N	Azetidine	azet
92	Li₂O₂	dilithium dioxide	li2o2
93	CO₃	Carbon trioxide	co3
94	TeO₃	Tellurium trioxide	teo3
95	C₂H₂CO	cyclopropenone	c2h2co
96	HCCCHO	2-propynal	hcccho
97	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
98	H₂CS₃	thiocarbonic acid	h2cs3
99	C₂H₃NO	Nitrosoethylene	c2h3no
100	C₃H₄O	2-Propyn-1-ol	c107197
101	C₃H₄O	Methylketene	c6004440
102	NH₂CONH₂⁺	Urea cation	urea+
103	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
104	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
105	HCOOHH₂O	Formic acid water dimer	hcoohh2o
106	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
107	CH₃SOCH₃	Dimethyl sulfoxide	dmso
108	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
109	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
110	Na₂F₂	Sodium Fluoride Dimer	na2f2
111	AlBr₃	Aluminum Bromide	albr3
112	ClO₃	Chlorine trioxide	clo3
113	BrO₃^-	Bromate anion	bro3-
114	SbF₃	Antimony Trifluoride	sbf3
115	SbCl₃	Antimony Trichloride	sbcl3
116	AsBr₃	Arsenic tribromide	asbr3
117	NI₃	Nitrogen triiodide	ni3
118	PI₃	Phosphorus triiodide	pi3
119	IF₃	iodone trifluoride	if3
120	CHF₂I	difluoroiodomethane	chf2i
121	CHFClI	fluorochloroiodomethane	chfcli
122	CHCl₂I	dichloroiodomethane	chcl2i
123	CHI₃	Iodoform	chi3
124	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
125	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
126	CH₂CFCH₃	2-fluoropropene	2fpro
127	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
128	C₅H₆	1,3-Cyclopentadiene	c542927
129	C₅H₆	Cyclopropylacetylene	c6746947
130	C₅H₇	1,3-pentadienyl radical	pdyl
131	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
132	C₅H₈	Cyclopentene	c142290
133	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
134	C₂H₃N₃	1H-1,2,4-Triazole	c288880
135	C₄H₅N	2H-pyrrole	pyrrole2
136	C₄H₅N	3H-pyrrole	pyrrole3
137	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
138	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
139	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
140	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
141	C₄H₄O⁺	Furan cation	furan+
142	C₄H₆O	Cyclobutanone	cbutone
143	C₄H₈O	Furan, tetrahydro-	thf
144	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
145	C₄H₁₀O⁺	1-Butanol cation	butanol1+
146	GeF₄	Germanium tetrafluoride	gef4
147	CCl₄⁺	Carbon tetrachloride cation	ccl4+
148	CF₃I	trifluoroiodomethane	cf3i
149	CCl₃I	trichloroiodomethane	ccl3i
150	CFClBrI	fluorochlorobromoiodomethane	cfclbri
151	CF₂I₂	difluorodiiodomethane	cf2i2
152	CCl₂I₂	dichlorodiiodomethane	ccl2i2
153	CBr₃I	tribromoiododmethane	cbr3i
154	CI₄	tetraiodomethane	ci4
155	SiI₄	silicon tetraiodide	sii4
156	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
157	CHClCCHCl	1,3-dichloroallene	chclcchcl
158	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
159	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
160	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
161	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
162	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
163	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
164	C₄H₉F	1-fluorobutane	butaf1
165	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
166	XeF₄	Xenon tetrafluoride	xef4
167	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
168	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
169	C₆H₅	phenyl	phenyl
170	C₆H₆	2,4-Hexadiyne	hexadiyne
171	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
172	C₆H₆	Benzene	benzene
173	C₆H₆⁺	Benzene cation	c6h6+
174	C₆H₈	(E)-hexa-1,3,5-triene	c821078
175	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
176	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
177	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
178	C₆H₈	3-Methylenecyclopentene	c930267
179	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
180	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
181	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
182	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
183	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
184	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
185	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
186	C₆H₁₀	1-Hexyne	hexyne1
187	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
188	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
189	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
190	C₆H₁₀	2-Hexyne	c764352
191	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
192	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
193	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
194	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
195	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
196	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
197	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
198	C₆H₁₂	3-methylenepentane	c760214
199	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
200	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
201	C₆H₁₂	Cyclopentane, methyl-	c96377
202	C₆H₁₂	Ethylcyclobutane	c4806615
203	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
204	C₆H₁₄	Hexane	hexane
205	C₆H₁₄	Pentane, 2-methyl-	penta2
206	C₆H₁₄	Pentane, 3-methyl-	penta3
207	C₄N₂	2-Butynedinitrile	c4n2
208	C₃H₃N₃	1,3,5-Triazine	triazine135
209	CH₃N₅	5-Aminotetrazole	c4418615
210	C₄H₄N₂	1,3-Diazine	diazine13
211	C₄H₄N₂	Pyridazine	pyridazine
212	C₄H₄N₂	Succinonitrile	c110612
213	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
214	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
215	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
216	C₅H₅N	E-2,4-pentadienenitrile	bdcn
217	C₅H₅N	Pyridine	pyridine
218	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
219	C₅H₇N	(E)-2-Pentenenitrile	c26294984
220	C₅H₇N	(E)-3-Pentenenitrile	c16529661
221	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
222	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
223	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
224	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
225	C₅H₉N	Pentanenitrile	c110598
226	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
227	C₅H₁₁N	Cyclopentanamine	cypentam
228	C₄H₁₂N₂	1,2-Butanediamine	c4426486
229	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
230	Li₂CO₃	Lithium Carbonate	li2co3
231	C₄H₄O₂	2(5H)-Furanone	furanone
232	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
233	C₂H₄N₂O₂	Oxalamide	oxalamide
234	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
235	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
236	C₂H₄O₄	Formic acid dimer	fadimer
237	C₄H₅NO	3-Methylisoxazole	isox3m
238	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
239	C₄H₅NS	4-Methylthiazole	c693958
240	C₅H₆S	Thiophene, 2-methyl-	c554143
241	C₅H₆S	Thiophene, 3-methyl-	c616444
242	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
243	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
244	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
245	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
246	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
247	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
248	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
249	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
250	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
251	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
252	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
253	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
254	C₄H₇NO	Methacrylamide	c79390
255	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
256	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
257	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
258	NH₂COOC₂H₅	Urethane	urethane
259	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
260	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
261	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
262	NH₂CONHC₂H₅	Urea, ethyl-	c625525
263	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
264	C₄H₈O₂	1,4-Dioxane	dioxan14
265	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
266	C₄H₈OS	s-Ethyl thioacetate	c625605
267	C₃H₈O₃	1,2,3-Propanetriol	glycerin
268	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
269	C₄H₉NO	Butanamide	c541355
270	C₄H₉NO	Propanamide, 2-methyl-	c563837
271	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
272	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
273	C₅H₁₀O	2-Pentanone	mpk
274	C₅H₁₀O	Cyclopentanol	c96413
275	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
276	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
277	C₅H₁₀S	Cyclopentanethiol	c1679078
278	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
279	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
280	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
281	C₄H₁₀O₂	1,3-Butanediol	budiol13
282	C₄H₁₀O₂	1,4-Butanediol	budiol14
283	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
284	C₄H₁₀OS	Diethyl sulfoxide	c70291
285	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
286	C₄H₁₁NO	Diethylhydroxylamine	c3710847
287	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
288	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
289	C₅H₁₂O	1-Pentanol	pentanol1
290	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
291	C₅H₁₂O	2-Pentanol	peol2
292	C₅H₁₂O	Butane, 1-methoxy-	meobu
293	C₅H₁₂O	Propane, 1-ethoxy-	proet
294	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
295	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
296	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
297	C₅H₁₂S	1-Pentanethiol	c110667
298	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
299	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
300	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
301	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
302	C₅H₁₂S	Ethyl propyl sulfide	c4110503
303	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
304	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
305	CF₃CN	Acetonitrile, trifluoro-	cf3cn
306	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
307	C₂F₄	Tetrafluoroethylene	c2f4
308	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
309	C₂FCl₃	fluorotrichloroethene	c2fcl3
310	C₂Cl₄	Tetrachloroethylene	c2cl4
311	PF₅	Phosphorus pentafluoride	pf5
312	PCl₅	Phosphorus pentachloride	pcl5
313	SbCl₅	Antimony pentachloride	sbcl5
314	IF₅	pentafluoroiodine	if5
315	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
316	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
317	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
318	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
319	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
320	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
321	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
322	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
323	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
324	C₆H₅CH₃	toluene	toluene
325	C₇H₈	cycloheptatriene	cht
326	C₇H₈	Quadricyclane	qucy
327	C₇H₁₆	3-methylhexane	hex3m
328	C₇H₁₆	heptane	heptane
329	C₆H₇N	2-Methylpyridine	mp
330	C₆H₅NH₂	aniline	aniline
331	N₂O₅	Dinitrogen pentoxide	n2o5
332	C₄H₂O₃	Maleic Anhydride	malan
333	C₆H₅O	phenoxy radical	phenoxy
334	C₅H₅NO	2(1H)-Pyridinone	c72762006
335	C₅H₅NO	2(3H)-Pyridinone	c9000048
336	C₅H₅NO	2(5H)-Pyridinone	c9000037
337	C₅H₅NO	2-Pyridinol	c109104
338	C₅H₅NO	3(2H)-Pyridinone	c9000004
339	C₅H₅NO	3(4H)-Pyridinone	c9000026
340	C₅H₅NO	3(6H)-Pyridinone	c9000015
341	C₅H₅NO	3-Pyridinol	c109002
342	C₅H₅NO	4(1H)-Pryidinone	c9000060
343	C₅H₅NO	4(3H)-Pryidinone	c9000059
344	C₅H₅NO	4-Pyridinol	c626642
345	C₆H₅OH	phenol	phenol
346	C₆H₆O	2,4-Cyclohexadienone	c24599573
347	C₆H₅SH	Benzenethiol	phsh
348	C₄H₈O₂S	Sulfolane	sulfolane
349	CH(C₂H₃)₃	trivinyl methane	tvm
350	C₆H₁₂O	hexanal	c6h12o
351	CF₃COCl	trifluoroacetyl chloride	cf3cocl
352	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
353	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
354	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
355	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
356	CH₃C₆H₄CH₃	meta-xylene	mxylene
357	CH₃C₆H₄CH₃	paraxylene	pxylene
358	C₈H₁₆	cyclooctane	cyclooct
359	C₈H₁₈	Octane	c8h18
360	C₄O₄^--	squarate dianion	c4o4--
361	C₄H₄N₂O₂	Uracil	uracil
362	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
363	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
364	IF₇	Iodine heptafluoride	if7
365	C₆H₄F₂	metadifluorobenzene	mdfb
366	C₉H₁₂	n-propyl benzene	prbz
367	C₆H₅NO₂	Nitrobenzene	c6h5no2
368	C₆N₄^-	tetracyanoethylene anion	tcne-
369	C₃F₈	perfluoropropane	c3f8
370	Fe(CO)₅	Iron pentacarbonyl	ipc
371	Fe(C₅H₅)₂	ferrocene	fecp2
372	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
373	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
374	C₁₂H₈	Acenaphthylene	acenaph
375	C₁₂H₁₀	biphenyl	biphenyl
376	C₆H₁₂O₆	Inositol	inositol
377	C₁₃H₁₀	Fluorene	fluorene
378	C₁₄H₁₀	Phenanthrene	phenanthrene
379	C₁₈H₁₂	Tetracene	tetracene
380	C₆₀	Buckminsterfullerene	c60

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