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

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

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 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	³Σ_g	D_∞h
330	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
331	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
332	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
333	BGa	Boron Gallium	³Σ	C_∞v
334	AlGa	Aluminum Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	¹Σ	C_∞v
336	Ga₂	Gallium diatomic	³P_iu
337	HBBH	Diborane(2)	³Σ_G	D_∞h
338	LiBH₄	Lithium borohydride	¹A₁	C_3v
339	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
340	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
341	B₂H₆	Diborane	¹A_g	D_2h
342	B₂H₆⁺	Diborane cation
343	Al₂H₆	dialane	¹A_G	D_2h
344	Ga₂H₆	digallane	¹A_G	D_2h
345	LiC	Lithium Carbide	⁴Σ	C_∞v
346	BeC	Beryllium Carbide	³Σ^-	C_∞v
347	BeC	Beryllium Carbide
348	CaC	Calcium monocarbide
349	BC	boron monocarbide	⁴Σ^-	C_∞v
350	BC	boron monocarbide	²Π	C_∞v
351	BC^-	boron monocarbide anion	³Π_u	C_∞v
352	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
353	BC⁺	boron monocarbide cation	³Σ	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	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
376	C₂H	Ethynyl radical	²Σ	C_∞v
377	C₂H^-	Ethynyl anion	¹Σ	C_∞v
378	C₂H⁺	Ethynyl cation	³Π	C_∞v
379	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
380	ZnCH₂	Zinc methylene	³B₁	C_2v
381	ZnCH₂	Zinc methylene	¹A₁	C_2v
382	ZnCH₂	Zinc methylene	¹A^'	C_s
383	C₂H₂	Acetylene	¹Σ_g	D_∞h
384	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
385	C₂H₂⁺	acetylene cation
386	CCH₂	vinylidene	¹A₁	C_2v
387	CCH₂	vinylidene	³B₂	C_2v
388	H₂CC^-	vinylidene anion
389	HCCH^-	acetylene anion
390	HCCH^-	acetylene anion
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	CH₃Li	methyl lithium	¹A₁	C_3v
396	CuCH₃	monomethyl copper	¹A₁	C_3v
397	ZnCH₃	Zinc monomethyl	²A₁	C_3v
398	CH₂BH	methyleneborane	¹A₁	C_2v
399	C₂H₃	vinyl	²A^'	C_s
400	C₂H₃^-	vinyl anion	¹A^'	C_s
401	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
402	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
403	C₂H₄	Ethylene	¹A_g	D_2h
404	C₂H₄^-	Ethylene anion	²A_g	C_2h
405	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
406	C₂H₄⁺	Ethylene cation	²B₃	D₂
407	CH₃CH	methylmethylene	³A^"	C_s
408	CH₂SiH₂	silaethylene	¹A₁	C_2v
409	Si₂H₄	Disilene
410	Si₂H₄	Disilene
411	Si₂H₄	Disilene
412	CH₃BH₂	methylborane	¹A^'	C_s
413	C₂H₅	Ethyl radical	²A^'	C_s
414	C₂H₅^-	Ethyl anion	¹A^'	C_s
415	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
416	C₂H₆	Ethane	¹A_1g	D_3d
417	C₂H₆	Ethane	¹A₁^'	D_3h
418	C₂H₆⁺	ethane cation	²B_g	C_2h
419	C₂H₆⁺	ethane cation	²A_g	C_i
420	CH₃SiH₃	methyl silane	¹A₁	C₃
421	Si₂H₆	disilane	¹E_u	D_3d
422	GeH₃CH₃	methyl germane	¹A₁	C_3v
423	C₂H₇⁺	Ethane, protonated	¹A	C₂
424	LiN	Lithium Nitride	³Σ	C_∞v
425	LiN	Lithium Nitride	¹Σ	C_∞v
426	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
427	LiP	Lithium monophosphide
428	LiP	Lithium monophosphide
429	BeN	Beryllium mononitride	⁴Σ	C_∞v
430	BeN	Beryllium mononitride	²Π	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	³Σ	C_∞v
531	LiO⁺	lithium oxide cation	³Σ	C_∞v
532	LiO⁺	lithium oxide cation	¹Σ	C_∞v
533	LiS	Lithium monosulfide	²Π	C_∞v
534	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
535	NaO	sodium monoxide	²Σ	C_∞v
536	NaO⁺	sodium oxide cation	³Σ	C_∞v
537	KO	Potassium monoxide	²Σ	C_∞v
538	KO⁺	Potassium monoxide cation	³Σ	C_∞v
539	NaS	Sodium sulfide	²Π	C_∞v
540	LiSe	Lithium monoselenide
541	BeO	beryllium oxide	¹Σ	C_∞v
542	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
543	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
544	BeS	beryllium sulfide	¹Σ	C_∞v
545	MgO	magnesium oxide	¹Σ⁺	C_∞v
546	MgO⁺	magnesium oxide cation	²Π	C_∞v
547	CaO	Calcium monoxide	¹Σ	C_∞v
548	MgS	magnesium sulfide	¹Σ	C_∞v
549	MgS^-	magnesium sulfide anion	²Σ	C_∞v
550	MgS⁺	magnesium sulfide cation	²Π	C_∞v
551	CaS	Calcium sulfide	¹Σ	C_∞v
552	ZnO	zinc monoxide	¹Σ	C_∞v
553	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
554	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
555	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
556	BO	boron monoxide	²Σ	C_∞v
557	BO^-	boron monoxide anion	¹Σ	C_∞v
558	AlO	Aluminum monoxide	²Σ	C_∞v
559	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
560	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
561	BS	boron sulfide	²Σ	C_∞v
562	BS^-	boron monosulfide anion	¹Σ	C_∞v
563	BS⁺	boron monosulfide cation	¹Σ	C_∞v
564	AlS	Aluminum sulfide	²Σ	C_∞v
565	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
566	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
567	ScO	Scandium monoxide	²Σ	C_∞v
568	GaO	Gallium monoxide	²Σ	C_∞v
569	GaS	Gallium monosulfide
570	BO⁺	boron monoxide cation	¹Σ	C_∞v
571	CO	Carbon monoxide	¹Σ	C_∞v
572	CO	Carbon monoxide	³Π	C_∞v
573	CO^-	carbon monoxide anion	²Π	C_∞v
574	CO⁺	carbon monoxide cation	²Σ	C_∞v
575	CS	carbon monosulfide	¹Σ	C_∞v
576	CS^-	carbon monosulfide anion	²Π	C_∞v
577	CS⁺	carbon monosulfide cation	²Σ	C_∞v
578	SiO	Silicon monoxide	¹Σ	C_∞v
579	SiO^-	silicon monoxide anion	²Π	C_∞v
580	SiO⁺	silicon monoxide cation	²Σ	C_∞v
581	SiS	silicon monosulfide	¹Σ	C_∞v
582	SiS^-	silicon monosulfide anion	²Π	C_∞v
583	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
584	TiO	Titanium monoxide	³Δ	C_∞v
585	CSe	Carbon monoselenide	¹Σ	C_∞v
586	CSe^-	Carbon monoselenide anion	²Π	C_∞v
587	GeO	Germanium monoxide	¹Σ	C_∞v
588	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
589	GeS	Germanium monosulfide	¹Σ	C_∞v
590	SiSe	Silicon Monoselenide
591	SiSe⁺	Silicon Monoselenide cation
592	GeSe	Germanium monoselenide
593	NO	Nitric oxide	²Π	C_∞v
594	NO^-	nitric oxide anion	³Σ	C_∞v
595	NO^-	nitric oxide anion	¹Δ	C_∞v
596	NO⁺	nitric oxide cation	¹Σ	C_∞v
597	NS	Mononitrogen monosulfide	²Π	C_∞v
598	NS^-	nitrogen sulfide anion	³Σ	C_∞v
599	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
600	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
601	PO	Phosphorus monoxide	²Π	C_∞v
602	PO^-	phosphorus monoxide anion	³Σ	C_∞v
603	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
604	PS	phosphorus sulfide	²Σ	C_∞v
605	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
606	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
607	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
608	VO	Vanadium monoxide	⁴Σ^-
609	AsO	Arsenic monoxide	²Π	C_∞v
610	NSe	Nitrogen monoselenide	²Π	C_∞v
611	AsS	Arsenic monosulfide	²Π	C_∞v
612	PSe	Phosphorus monoselenide	²Π	C_∞v
613	AsSe	Arsenic monoselenide	²Π	C_∞v
614	O₂	Oxygen diatomic	³Σ_g	D_∞h
615	O₂	Oxygen diatomic	¹Δ_g	D_∞h
616	O₂^-	oxygen diatomic anion	²Π	D_∞h
617	O₂^--	dioxygen dianion
618	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
619	SO	Sulfur monoxide	³Σ	C_∞v
620	SO	Sulfur monoxide	¹Σ	C_∞v
621	SO^-	sulfur monoxide anion	²Π	C_∞v
622	SO⁺	sulfur monoxide cation	²Π	C_∞v
623	S₂	Sulfur diatomic	³Σ_g	D_∞h
624	S₂	Sulfur diatomic	¹Σ	D_∞h
625	S₂^-	sulfur diatomic anion	²Π	D_∞h
626	S₂⁺	sulfur diatomic cation	²Π	D_∞h
627	SeO	Selenium monoxide	³Σ	C_∞v
628	SeO	Selenium monoxide	¹?	C_∞v
629	SeO^-	selenium monoxide anion	²Π	C_∞v
630	SeO⁺	selenium monoxide cation	²Π	C_∞v
631	SeS	Selenium monosulfide	³Σ	C_∞v
632	SeS^-	selenium monosulfide anion	²Π	C_∞v
633	SeS⁺	selenium monosulfide cation	²Π	C_∞v
634	Se₂	Selenium diatomic	³Σ_g	D_∞h
635	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
636	Se₂^-	selenium diatomic anion	²Π	D_∞h
637	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
638	LiOH	lithium hydroxide	¹Σ	C_∞v
639	NaOH	sodium hydroxide	¹Σ	C_∞v
640	KOH	Potassium hydroxide	¹Σ	C_∞v
641	BeOH	beryllium monohydroxide	²A^'	C_s
642	BeOH	beryllium monohydroxide	²Σ	C_∞v
643	MgOH	magnesium hydroxide	²A^'	C_s
644	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
645	HBO	Boron hydride oxide	¹Σ	C_∞v
646	HBS	hydrogen boron sulfide	¹Σ	C_∞v
647	COH	Hydroxymethylidyne
648	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
649	HCO	Formyl radical	²A^'	C_s
650	HCO^-	formyl anion	¹A^'	C_s
651	HCO⁺	Formyl cation	¹Σ	C_∞v
652	HCS	Thioformyl radical	²A^'	C_s
653	HCS^-	Thioformyl anion	¹A^'	C_s
654	HCS⁺	Thioformyl cation	¹Σ	C_∞v
655	HNO	Nitrosyl hydride	¹A^'	C_s
656	HNO^-	Nitrosyl hydride anion	²A^"	C_s
657	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
658	NOH	Hydroxyimidogen	³A^"	C_s
659	NOH⁺	O-protonated nitric oxide	²A^'	C_s
660	HNS	Sulfur imide	¹A^'	C_s
661	HNS^-	Sulfur imide anion	²A	C_s
662	HO₂	Hydroperoxy radical	²A^"	C_s
663	HO₂^-	Hydroperoxy anion	¹A^'	C_s
664	HO₂⁺	Hydroperoxy cation	³A^"	C_s
665	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
666	HSO⁺	Sulfur Monoxide, S-protonated
667	SOH	Sulfur Hydroxide
668	SOH⁺	Sulfur Monoxide, protonated
669	HS₂	Thiosulfeno radical	²A^"	C_s
670	H₂CO	Formaldehyde	¹A₁	C_2v
671	H₂CO^-	formaldehyde anion	²A^'	C_s
672	H₂CO^-	formaldehyde anion
673	H₂CO⁺	formaldehyde cation	²B₂	C_2v
674	HOCH	hydroxycarbene	¹A^'	CS trans
675	HOCH	hydroxycarbene	¹A^'	CS cis
676	H₂CS	Thioformaldehyde	¹A₁	C_2v
677	H₂CS^-	thioformaldehyde anion
678	H₂CS^-	thioformaldehyde anion
679	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
680	H₂CSe	Selenoformaldehyde
681	H₂NO	nitroxide	²B₁	C_2v
682	H₂NO	nitroxide	²A^'	C_s
683	H₂O₂	Hydrogen peroxide	¹A	C₂
684	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
685	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
686	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
687	H₂OO	water oxide
688	HOSH	hydrogen thioperoxide
689	H₂S₂	Disulfane	¹A	C₂
690	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
691	H₂Se₂	hydrogen diselenide
692	CH₂OH	Hydroxymethyl radical	²A	C₁
693	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
694	CH₃O	Methoxy radical	²A^'	C₁
695	CH₃O^-	methoxy anion	¹A₁	C_3v
696	CH₃O⁺	Methoxy cation	³A₁	C_3v
697	CH₃S	thiomethoxy	²A^'	C_3v
698	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
699	NH₂OH	hydroxylamine	¹A^'	C_s
700	NH₂OH⁺	Hydroxylamine cation
701	NH₃O	Ammonia Oxide	¹A₁	C_3v
702	H₂POH	Phosphinous acid	¹A₁^'	CS trans
703	H₂POH	Phosphinous acid	¹A₁^'	CS cis
704	H₃PO	Phosphine oxide	¹A₁	C_3v
705	NH₂SH	Thiohydroxylamine
706	NH₂SH	Thiohydroxylamine
707	NH₃S	sulfidoazane
708	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
709	CH₃OH	Methyl alcohol	¹A^'	C_s
710	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
711	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
712	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
713	CH₃OH⁺	Methyl alcohol cation	²A	C₁
714	CH₃SH	Methanethiol	¹A^'	C_s
715	CH₃SH⁺	Methanethiol cation	²A^"	C_s
716	SiH₃OH	silanol
717	NH₂OH₂⁺	protonated hydroxylamine
718	NH₃OH⁺	N-protonated hydroxylamine
719	H₂OH₂O	water dimer	¹A^'	C_s
720	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
721	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
722	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
723	LiF	lithium fluoride	¹Σ	C_∞v
724	LiCl	lithium chloride	¹Σ	C_∞v
725	LiCl^-	lithium chloride anion	²Σ	C_∞v
726	LiCl⁺	lithium chloride cation	²Π	C_∞v
727	NaF	sodium fluoride	¹Σ	C_∞v
728	NaF^-	sodium fluoride anion	²Σ	C_∞v
729	NaF⁺	sodium fluoride cation	²Σ	C_∞v
730	KF	Potassium Fluoride	¹Σ	C_∞v
731	NaCl	Sodium Chloride	¹Σ	C_∞v
732	NaCl^-	sodium chloride anion	²Σ	C_∞v
733	NaCl⁺	sodium chloride cation	²Π	C_∞v
734	KCl	Potassium Chloride	¹Σ	C_∞v
735	CuF	Copper monofluoride	¹Σ	C_∞v
736	LiBr	Lithium Bromide	¹Σ	C_∞v
737	LiBr^-	lithium bromide anion	²Σ	C_∞v
738	LiBr⁺	lithium bromide cation	²Π	C_∞v
739	NaBr	Sodium Bromide	¹Σ	C_∞v
740	NaBr^-	sodium bromide anion	²Σ	C_∞v
741	NaBr⁺	sodium bromide cation	²Π	C_∞v
742	KBr	Potassium Bromide	¹Σ	C_∞v
743	LiF^-	lithium fluoride anion	²Σ	C_∞v
744	LiF⁺	lithium fluoride cation	²Π	C_∞v
745	BeF	Beryllium monofluoride	²Σ	C_∞v
746	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
747	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
748	BeCl	beryllium monochloride	²Σ	C_∞v
749	MgF	Magnesium monofluoride	²Σ	C_∞v
750	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
751	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
752	CaF	Calcium monofluoride	²Σ	C_∞v
753	MgCl	magnesium monochloride	²Σ	C_∞v
754	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
755	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
756	CaCl	calcium monochloride	²Σ	C_∞v
757	TiCl	Titanium Monochloride	⁴Σ	C_∞v
758	ZnF	Zinc monofluoride	²Σ	C_∞v
759	ZnCl	Zinc monochloride	²Σ	C_∞v
760	CaBr	Calcium monobromide
761	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
762	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
763	BF	Boron monofluoride	¹Σ	C_∞v
764	BF^-	Boron monofluoride anion	²Π	C_∞v
765	BF⁺	Boron monofluoride cation	²Σ	C_∞v
766	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
767	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
768	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
769	BCl	boron monochloride	¹Σ	C_∞v
770	BCl^-	boron monochloride anion	²Π	C_∞v
771	BCl⁺	boron monochloride cation	²Σ	C_∞v
772	AlCl	Aluminum monochloride	¹Σ	C_∞v
773	AlCl^-	aluminum monochloride anion	²Π	C_∞v
774	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
775	ScF	Scandium monofluoride	¹Σ	C_∞v
776	BBr	Boron monobromide	¹Σ	C_∞v
777	GaF	Gallium monofluoride	¹Σ	C_∞v
778	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
779	AlBr	Aluminum monobromide
780	GaCl	Gallium monochloride	¹Σ_G	C_∞v
781	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
782	GaBr	Gallium monobromide
783	CF	Fluoromethylidyne	²Π	C_∞v
784	CF^-	carbon monofluoride anion	³Σ	C_∞v
785	CF^-	carbon monofluoride anion	¹Σ	C_∞v
786	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
787	CCl	carbon monochloride	²Π	C_∞v
788	CCl^-	carbon monochloride anion	³Σ	C_∞v
789	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
790	SiF	silicon monofluoride	²Π	C_∞v
791	SiF^-	silicon monofluoride anion	³Σ	C_∞v
792	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
793	SiCl	Clorosilylidyne	²Π	C_∞v
794	SiCl^-	silicon monochloride anion	³Σ	C_∞v
795	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
796	CBr	Carbon monobromide	²Π	C_∞v
797	GeF	Germanium monofluoride	²Π	C_∞v
798	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
799	GeCl	Germanium monochloride	²Π	C_∞v
800	GeCl⁺	Germanium monochloride cation
801	SiBr	Silicon monobromide	²Π	C_∞v
802	SiBr⁺	Silicon monobromide cation
803	NF	nitrogen fluoride	³Σ	C_∞v
804	NF	nitrogen fluoride	¹Σ	C_∞v
805	NF^-	nitrogen monofluorine anion	²Π	C_∞v
806	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
807	NCl	nitrogen monochloride	³Σ	C_∞v
808	NCl	nitrogen monochloride	¹Σ	C_∞v
809	NCl^-	nitrogen monochloride anion	²Π	C_∞v
810	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
811	PF	phosphorus monofluoride	³Σ	C_∞v
812	PF	phosphorus monofluoride	¹Δ	C_∞v
813	PF^-	phosphorus monofluoride anion	²Π	C_∞v
814	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
815	PCl	phosphorus chloride	³Σ	C_∞v
816	PCl	phosphorus chloride	¹Σ	C_∞v
817	PCl^-	phosphorus monochloride anion	²Π	C_∞v
818	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
819	AsF	Arsenic monofluoride	³Σ	C_∞v
820	AsF	Arsenic monofluoride	¹Δ	C_∞v
821	NBr	nitrogen monobromide	³Σ^-	C_∞v
822	AsCl	Arsenic monochloride	³Σ	C_∞v
823	PBr	Phosphorus monobromide
824	FO	Oxygen monofluoride	²Π	C_∞v
825	FO^-	flourine oxide anion	¹Σ	C_∞v
826	FO⁺	fluorine monoxide cation	³Σ	C_∞v
827	ClO	Monochlorine monoxide	²Π	C_∞v
828	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
829	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
830	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
831	SF	Monosulfur monofluoride	²Π	C_∞v
832	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
833	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
834	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
835	SCl	sulfur monochloride	²Π	C_∞v
836	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
837	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
838	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
839	BrO	Bromine monoxide	²Π	C_∞v
840	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
841	BrO⁺	Bromine monoxide cation
842	SeF	Selenium monofluoride	²Π	C_∞v
843	SBr	Sulfur monobromide radical
844	SBr⁺	Sulfur monobromide cation
845	SeCl	Selenium monochloride	²Π	C_∞v
846	SeBr	Selenium monobromide
847	BrCl	Bromine monochloride	¹Σ	C_∞v
848	F₂	Fluorine diatomic	¹Σ_g	D_∞h
849	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
850	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
851	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
852	ClF^-	clorine monofluoride anion	²Σ	C_∞v
853	ClF⁺	clorine monofluoride cation	²Π	C_∞v
854	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
855	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
856	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
857	BrF	Bromine monofluoride	¹Σ	C_∞v
858	BrF^-	bromine fluoride anion	²Σ	C_∞v
859	BrF⁺	bromine fluoride cation	²Π	C_∞v
860	BrCl^-	bromine chloride anion	²Σ	C_∞v
861	BrCl⁺	bromine chloride cation	²Π	C_∞v
862	Br₂	Bromine diatomic	¹Σ_g	D_∞h
863	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
864	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
865	HCF	Fluoromethylene	¹A^'	C_s
866	HCF	Fluoromethylene	³A^"	C_s
867	HCCl	Chloromethylene	¹A^'	C_s
868	HCCl	Chloromethylene	³A^"	C_s
869	HSiF	fluorosilylene
870	HSiCl	Chlorosilylene
871	HSiBr	monobromosilylene
872	CHBr	bromomethylene	¹A^'	C_s
873	CHBr	bromomethylene	³A^"	C_s
874	HOF	Hypofluorous acid	¹A^'	C_s
875	DOCl	Hypochlorous acid-d	¹A^'	C_s
876	HOCl	hypochlorous acid	¹A^'	C_s
877	HOCl⁺	hypochlorous acid cation
878	HOBr	Hypobromous acid	¹A^'	C_s
879	HOBr⁺	Hypobromous acid cation	²A^"	C_s
880	F₂H⁺	Fluorine, protonated	¹A^'	C_s
881	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
882	ClFH⁺	Chlorine fluoride, F-protonated
883	FClH⁺	Chlorine fluoride, Cl-protonated
884	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
885	CH₂Br	bromomethyl radical	²A^'	C_s
886	CH₂Br	bromomethyl radical
887	CH₂F	fluoromethyl radical	²A	C_s
888	CH₂F⁺	fluoromethyl cation
889	CH₂Cl⁺	chloromethyl cation
890	CH₂Cl	chloromethyl radical	²A^'	C_s
891	CH₂Cl	chloromethyl radical	²B₁	C_2v
892	NH₂F	monofluoroamine	¹A^'	C_s
893	NH₂Cl	chloramine	¹A^'	C_s
894	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
895	CH₃F⁺	methyl fluoride cation
896	CD₃F	methylfluoride-d3	¹A₁	C_3v
897	CH₃F	Methyl fluoride	¹A₁	C_3v
898	CD₃Cl	methyl chloride d3	¹A₁	C_3v
899	CH₃Cl	Methyl chloride	¹A₁	C_3v
900	CH₃Cl⁺	Methyl chloride cation
901	SiH₃F	monofluorosilane	¹A₁	C_3v
902	SiH₃Cl	chlorosilane	¹A₁	C₁
903	CH₃Br	methyl bromide	¹A₁	C_3v
904	GeH₃F	monofluorogermane
905	GeH₃Cl	monochlorogermane
906	SiH₃Br	bromosilane	¹A₁	C_3v
907	NH₃Cl⁺	protonated monochloroammonia
908	CH₃ClH⁺	methyl chloride, protonated
909	NH₄Cl	Ammonium chloride
910	LiNe⁺	Lithium Neon cation
911	Ne₂	Neon diatomic	¹Σ_g	D_∞h
912	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
913	Ar₂	Argon diatomic	¹S_g	D_∞h
914	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
915	Li₃	Lithium trimer	²B₂	C_2v
916	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
917	C₃	carbon trimer	¹Σ_g	D_∞h
918	C₃	carbon trimer	¹A₁	C_2v
919	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
920	SiC₂	Silicon dicarbide
921	C₃H₃	cyclopropenyl radical	²A^'	C_s
922	C₃H₃	Propargyl radical	²B₁	C_s
923	C₃H₃^-	Propargyl anion	¹A^'	C_s
924	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
925	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
926	C₃H₄	cyclopropene	¹A₁	C_2v
927	CH₂CCH₂	allene	¹A₁	D_2d
928	CH₃CCH	propyne	¹A^'	C_3v
929	C₃H₅	Allyl radical	²A₂	C_2v
930	C₃H₅⁺	Allyl cation	¹A₁	C_2v
931	CH₃CHCH	1-propenyl radical	²A^'	C_s
932	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
933	C₃H₆	Cyclopropane	¹A₁^'	D_3h
934	CH₂CHCH₃	Propene	¹A^'	C_s
935	C₃H₇	n-Propyl radical	²A^"	C₁
936	C₃H₇⁺	cyclopropane, protonated
937	CH₃CHCH₃	Isopropyl radical	²A	C₂
938	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
939	C₃H₈	Propane	¹A₁	C_2v
940	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
941	Si₃H₈	trisilane
942	LiCN	lithium cyanide	¹Σ	C*V LiCN
943	LiCN	lithium cyanide	¹A^'	C_s
944	LiCN	lithium cyanide	¹Σ	C*V LiNC
945	NaCN	Sodium Cyanide	¹Σ	C_∞v
946	NaCN	Sodium Cyanide	¹A	C_s
947	NaCN	Sodium Cyanide	¹Σ	C_∞v
948	KCN	Potassium cyanide	¹Σ	C_∞v
949	KCN	Potassium cyanide	¹Σ	C_∞v
950	KCN	Potassium cyanide	¹A^'	C_s
951	ZnCN	Zinc monocyanide	²Σ	C_∞v
952	ZnNC	Zinc isocyanide	²Σ	C_∞v
953	AlCN	Aluminum monocyanide
954	AlNC	Aluminum isocyanide
955	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
956	CNN	Diazocarbene
957	NCN	Cyanoimidogen	³Σ_g	D_∞h
958	NCN	Cyanoimidogen	¹Σ_g	D_∞h
959	N₃	azide radical	²Π_g	D_∞h
960	N₃^-	azide anion	¹Σ_G	D_∞h
961	N₃⁺	azide cation	³Σ_g	D_∞h
962	N₃⁺	azide cation	³Σ	C_∞v
963	HCCN	cyanomethylene	³A^"	C_s
964	HCCN	cyanomethylene	³Σ	C_∞v
965	HCCN	cyanomethylene
966	HN₃	hydrogen azide	¹A^'	C_s
967	HN₃⁺	Hydrazoic acid cation
968	HNCNH	diiminomethane	¹A	C₂
969	CH₂N₂	diazirine	¹A₁	C_2v
970	CH₂NN	diazomethane	¹A₁	C_2v
971	NH₂CN	cyanamide	¹A^'	C_s
972	NH₂CN	cyanamide	¹A₁	C_2v
973	HNNNH⁺	1,2-Triazadienium
974	NH₂NN⁺	hydrazoic acid, protonated
975	CH₃CN	Acetonitrile	¹A₁	C_3v
976	CH₃CN^-	acetonitrile anion	²E	C_3v
977	CH₃CN^-	acetonitrile anion	²A^'	C_s
978	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
979	CH₃NC	methyl isocyanide	¹A₁	C_3v
980	CHNCH₂	2H-Azirine
981	CHNHCH	1H-Azirine
982	H₂CCNH	Ethenimine
983	H₂CNCH	methyleneaminomethylene
984	HCCNH₂	Ethynamine
985	HCNCH₂⁺	2H-Azirine cation
986	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
987	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
988	NH₂CNH⁺	cyanamide, cn protonated
989	NH₃CN⁺	cyanamide, amine protonated
990	CH₂CHNH	vinylazine	²A^"	CS cis
991	CH₂CHNH	vinylazine	²A^"	CS trans
992	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
993	NHCHNH₂	aminomethanimine	¹A	C₁
994	C₂H₅N	Aziridine	¹A^'	C₁
995	CH₂CHNH₂	aminoethene	¹A	C₁
996	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
997	CH₃CHNH	ethanimine	¹A^'	CS NH up
998	CH₃CHNH	ethanimine	¹A^'	CS NH down
999	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1000	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1001	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1002	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1003	CH₃CH₂NH₂	Ethylamine
1004	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1005	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1006	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1007	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1008	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1009	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1010	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1011	Li₂S	dilithium sulfide	¹A₁	C_2v
1012	Na₂O	disodium monoxide	¹Σ_g	Linear
1013	Na₂O	disodium monoxide	¹A₁	C_2v
1014	Na₂S	Sodium sulfide
1015	Na₂S	Sodium sulfide
1016	LiO₂	Lithium dioxide
1017	NaO₂	Sodium superoxide
1018	CCO	Dicarbon monoxide	³Σ	C_∞v
1019	CCO	Dicarbon monoxide	¹Π	C_∞v
1020	CNO^-	fulminate	¹Σ	C_∞v
1021	NCO	isocyanato radical	²Π	C_∞v
1022	NCO^-	cyanate	¹Σ	C_∞v
1023	SCN	thiocyanato radical	²Π	C_∞v
1024	SCN^-	thiocyanide anion	¹Σ	C_∞v
1025	BO₂	Boron dioxide	²A^'	D_∞h
1026	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1027	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1028	N₂O	Nitrous oxide	¹Σ	C_∞v
1029	N₂O^-	Nitrous oxide anion	²A^'	C_s
1030	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1031	NNS	Nitrogen sulfide	¹Σ	C_∞v
1032	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1033	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1034	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1035	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1036	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1037	OCS	Carbonyl sulfide	¹Σ	C_∞v
1038	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1039	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1040	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1041	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1042	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1043	TiO₂	Titanium dioxide	¹A₁	C_2v
1044	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1045	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1046	OCSe	Carbonyl selenide	¹Σ	C_∞v
1047	SCSe	Carbon sulfide selenide
1048	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1049	CSe₂	Carbon diselenide	¹A₁	D_∞h
1050	NO₂	Nitrogen dioxide	²A₁	C_2v
1051	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1052	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1053	NSO	sulfinyl amidogen
1054	PO₂	Phosphorus dioxide	²A₁	C_2v
1055	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1056	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1057	SNO	Nitrogen oxide sulfide
1058	AsO₂	Aresenic dioxide	²A₁	C_2v
1059	O₃	Ozone	¹A₁	C_s
1060	O₃^-	Ozone anion	²B₁	C_2v
1061	O₃⁺	Ozone cation	²A₁	C_2v
1062	SO₂	Sulfur dioxide	¹A₁	C_2v
1063	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1064	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1065	SSO	Disulfur monoxide	¹A^'	C_s
1066	S₃	Sulfur trimer	¹A₁	C_2v
1067	S₃	Sulfur trimer
1068	S₃^-	Sulfur trimer anion	²B₁	C_2v
1069	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1070	SeO₂	Selenium dioxide	¹A₁	C_2v
1071	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1072	HCCO	ketenyl radical	²Π	C_∞v
1073	HCCO	ketenyl radical	²A^"	C_s
1074	HCNO	fulminic acid	¹Σ	C_∞v
1075	HCNO	fulminic acid	¹A^'	C_s
1076	HNCO	Isocyanic acid	¹A^'	C_s
1077	HOCN	cyanic acid	¹A^'	C_s
1078	HNCS	Isothiocyanic acid
1079	HSCN	thiocyanic acid	¹A^'	C_s
1080	HCO₂^-	formate anion	¹A₁	C_2v
1081	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1082	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1083	HCOO	formate neutral radical	²A^'	C_s
1084	HOCO	Hydrocarboxyl radical	¹A^'	cis
1085	HOCO	Hydrocarboxyl radical	¹A^'	trans
1086	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1087	HNO₂	Nitrous acid	¹A^'	C_s
1088	HNO₂⁺	nitrous acid cation	²A^'	C_s
1089	O₃H⁺	protonated ozone	¹A^'	C_s
1090	O₃H⁺	protonated ozone
1091	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1092	C₂H₂O	Oxirene	¹A₁	C_2v
1093	CH₂CO	Ketene	¹A₁	C_2v
1094	CH₂CO⁺	Ketene cation	²B₁	C_2v
1095	HCCOH	ethynol	¹A^'	C_s
1096	CH₂CS	Thioketene
1097	Be(OH)₂	Beryllium hydroxide
1098	Be(OH)₂	Beryllium hydroxide
1099	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1100	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1101	NH₂NO	Nitrosamide	¹A	C₁
1102	CH₂O₂	Dioxirane	¹A₁	C_2v
1103	H₂COO	Dioxymethyl radical	²A^'	C_s
1104	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1105	HCOOH	Formic acid	¹A^'	C_s
1106	HCOOH	Formic acid
1107	H₂O₃	Hydrogen trioxide	¹A	C₂
1108	HSSSH	trisulfane	¹A	C₂
1109	HSSSH	trisulfane	¹A^'	C_s
1110	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1111	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1112	BH₃CO	Borane carbonyl	¹A₁	C_3v
1113	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1114	CH₂CHO	Vinyloxy radical	²A^"	C_s
1115	CH₂COH⁺	ketene, protonated
1116	CH₃CO	Acetyl radical	²A^'	C_s
1117	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1118	CH₂NOH	formaldoxime	¹A^'	C_s
1119	CH₃NO	nitrosomethane	¹A^'	C_s
1120	CHONH₂	formamide	¹A^'	Planar
1121	CHONH₂	formamide	¹A	Non-Planar
1122	CNOH₃	1,2-oxaziridine	¹A	C₁
1123	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1124	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1125	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1126	CHSNH₂	thioformamide
1127	NHCHSH	Methanimidothioic acid
1128	CH₂OOH	CH2OOH radical	²A	C₁
1129	CH₃OO	methylperoxy radical	²A^"	C_s
1130	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1131	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1132	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1133	C₂H₄O⁺	ethylene oxide cation
1134	CH₂CHOH	ethenol	¹A^'	C_s
1135	CH₃CHO	Acetaldehyde	¹A^'	C_s
1136	CH₃CHO⁺	acetaldehyde cation
1137	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1138	C₂H₄S	Thiirane	¹A₁	C_2v
1139	CH₂CHSH	Ethenethiol
1140	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1141	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1142	NH₂CHOH⁺	Formamide, O-protonated
1143	CH₂(OH)₂	methanediol	¹A	C₂
1144	CH₃SSH	Hydrogen methyl disulfide
1145	HSCH₂SH	Methanedithiol
1146	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1147	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1148	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1149	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1150	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1151	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1152	CH₃OCH₂	methoxymethyl radical	²A	C₁
1153	NH₂CH₂OH	aminomethanol
1154	CH₃CH₂OH	Ethanol	¹A^'	C_s
1155	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1156	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1157	CH₃CH₂SH	ethanethiol	¹A	C₁
1158	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1159	CH₃SCH₃⁺	dimethyl sulfide cation
1160	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1161	CuF₂	Copper difluoride	²Π_g	D_∞h
1162	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1163	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1164	FCN	Cyanogen fluoride	¹Σ	C_∞v
1165	ClCN	chlorocyanogen	¹Σ	C_∞v
1166	BrCN	Cyanogen bromide	¹Σ	C_∞v
1167	FBO	Boron monofluoride monoxide
1168	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1169	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1170	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1171	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1172	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1173	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1174	BeBr₂	Beryllium bromide
1175	CaBr₂	Calcium dibromide
1176	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1177	FCO	Carbonyl fluoride	²A^'	C_s
1178	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1179	ClCO	carbonyl monochloride	²A^'	C_s
1180	BF₂	Boron difluoride radical	²A₁	C_2v
1181	FNO	Nitrosyl fluoride	¹A^'	C_s
1182	ClNO	Nitrosyl chloride	¹A^'	C_s
1183	FNS	Thionitrosyl fluoride	¹A^'	C_s
1184	FSN	Thiazyl fluoride	¹A^'	C_s
1185	OPCl	Phosphorus oxychloride
1186	BrNO	Nitrosyl bromide	¹A^'	C_s
1187	CF₂	Difluoromethylene	¹A₁	D_∞h
1188	CF₂	Difluoromethylene	³B₁	C_2v
1189	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1190	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1191	CFCl	chlorofluoromethylene	¹A^'	C_s
1192	SiF₂	Silicon difluoride	¹A₁	C_2v
1193	SiF₂	Silicon difluoride	³B₁	C_2v
1194	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1195	CCl₂	dichloromethylene	¹A₁	C_2v
1196	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1197	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1198	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1199	GeF₂	Germanium difluoride	¹A₁	C_2v
1200	GeCl₂	Germanium dichloride	¹A₁	C_2v
1201	CBr₂	dibromomethylene	¹A₁	C_2v
1202	CBr₂	dibromomethylene	³B₁	C_2v
1203	FOO	Dioxygen monofluoride radical	²A^"	C_s
1204	FOO⁺	Fluorine dioxide cation
1205	ClOO	chloroperoxy radical	²A^"	C_s
1206	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1207	OClO	Chlorine dioxide	²B₁	D_∞h
1208	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1209	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1210	ClSO	Sulfur chloride oxide	²A^"	C_s
1211	ClS₂	Sulfur chloride	²A^"	C_s
1212	BrOO	Bromine dioxide
1213	OBrO	Bromine dioxide radical	²B₁	C_2v
1214	NF₂	Difluoroamino radical	²B₁	C_2v
1215	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1216	PF₂	Phosphorus difluoride
1217	PF₂⁺	Phosphorus difluoride cation
1218	FClO	chlorosyl fluoride	¹A^'	C_s
1219	F₂O	Difluorine monoxide	¹A₁	C_2v
1220	ClOF	Chlorine hypofluorite	¹A^'	C_s
1221	SF₂	sulfur difluoride	¹A₁	C_2v
1222	SF₂^-	sulfur difluoride anion	²A^'	C_s
1223	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1224	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1225	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1226	SCl₂	Sulfur dichloride	¹A₁	C_2v
1227	SeF₂	Selenium difluoride
1228	BrOCl	Bromine hypochlorite	¹A^'	C_s
1229	SeCl₂	Selenium Dichloride
1230	SBr₂	Sulfur dibromide
1231	SeBr₂	Selenium dibromide
1232	BrOBr	Bromine oxide	¹A₁	C_2v
1233	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1234	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1235	Br₃^-	tribromide anion
1236	SFCl	Sulfur chloride fluoride
1237	HCCF	Fluoroacetylene	¹Σ	C_∞v
1238	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1239	HCCCl	Chloroacetylene	¹Σ	C_∞v
1240	HCCBr	bromoacetylene	¹Σ	C_∞v
1241	HFCO	formyl fluoride	¹A^'	C_s
1242	HFCO⁺	formyl fluoride cation	²A^'	C_s
1243	COHCl	Formyl chloride	¹A^'	C_s
1244	COHBr	Formyl bromide	¹A^'	C_s
1245	BHF₂	Difluoroborane	¹A₁	C_2v
1246	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1247	CHCl₂	dichloromethyl radical	²B₁	C_2v
1248	CHCl₂	dichloromethyl radical	²A^'	C_s
1249	CHF₂	difluoromethyl radical	²A	C_s
1250	CHF₂⁺	difluoromethyl cation
1251	CHFCl	Chlorofluoromethyl radical
1252	CHFCl⁺	Chlorofluoromethyl cation
1253	CHCl₂⁺	dichloromethyl cation
1254	CHBr₂	dibromomethyl radical
1255	HOClO	Chlorous acid	¹A	C₁
1256	NHF₂	difluoramine
1257	NHCl₂	dichloroamine
1258	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1259	CH₂FCl	fluorochloromethane	¹A^'	C_s
1260	SiH₂F₂	difluorosilane
1261	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1262	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1263	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1264	CH₂Br₂	dibromomethane	¹A₁	C_2v
1265	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1266	CH₃MgBr	Methyl Magnesium Bromide
1267	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1268	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1269	C₂H₃Br	vinyl bromide	¹A^'	C_s
1270	CH₂FOH	fluoromethanol
1271	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1272	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1273	CHClCH₃	1-chloroethyl radical	²A	C₁
1274	C₂H₅F	fluoroethane	¹A^'	C_s
1275	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1276	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1277	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1278	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1279	C₄	Carbon tetramer	³Σ_g	D_∞h
1280	C₄	Carbon tetramer
1281	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1282	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1283	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1284	C₄H₄	cyclobutadiene	¹A_g	D_2h
1285	C₄H₄	Tetrahedrane
1286	C₄H₆	1-Methylcyclopropene	¹A	C₁
1287	C₄H₆	Cyclobutene	¹A₁	C_2v
1288	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1289	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1290	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1291	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1292	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1293	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1294	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1295	C₄H₈	methylcyclopropane	¹A^'	C_s
1296	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1297	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1298	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1299	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1300	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1301	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1302	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1303	Li₃N	trilithium nitride	¹A^'	D_3h
1304	Li₃N	trilithium nitride	¹A₁	C_3v
1305	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1306	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1307	P₄	Phosphorus tetramer	¹A₁	T_d
1308	As₄	Arsenic tetramer	¹A₁	T_d
1309	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1310	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1311	H₂CNCN	cyanamide, methylene
1312	HNCCNH	Ethenediimine
1313	C₃H₃N	acrylonitrile	¹A^'	C_s
1314	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1315	CH₃N₃	methyl azide	¹A^'	C_s
1316	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1317	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1318	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1319	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1320	CH₅N₃	Guanidine	¹A	C₁
1321	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1322	H₂NCHCHNH₂	diaminoethylene
1323	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1324	CH₆N₃⁺	guanidinium	¹A₁	D₃
1325	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1326	CH₇N₃	triaminomethane
1327	C₄H₈	cyclobutane	¹A₁	D_2d
1328	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1329	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1330	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1331	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1332	N(SiH₃)₃	trisilylamine
1333	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1334	(CH₃)₃NH⁺	protonated trimethyl amine
1335	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1336	K₂O₂	dipotassium dioxide
1337	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1338	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1339	ONNO	NO dimer	¹A_g	trans C2H
1340	ONNO	NO dimer	¹A₁	cis C2V
1341	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1342	CO₃^--	carbonate	¹A₁^'	D_3h
1343	CS₃^--	Carbonotrithioate
1344	NO₃	Nitrogen trioxide	²B₂	one long, two short
1345	NO₃^-	nitrate anion	¹A₁^'	D_3h
1346	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1347	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1348	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1349	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1350	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1351	SO₃^--	Sulfate dianion
1352	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1353	SeO₃	selenium trioxide	¹A₁^'	D_3h
1354	S₄	Sulfur tetramer
1355	S₄	Sulfur tetramer
1356	S₄	Sulfur tetramer
1357	HCO₃^-	bicarbonate anion
1358	HNO₃	Nitric acid	¹A^'	C_s
1359	HSO₃	Hydroxysulfonyl radical	²A	C₁
1360	NH₂NO₂	nitramide	¹A^'	C_s
1361	C₃H₂O	Propadienal
1362	C₃H₂O	Propadienal
1363	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1364	H₂CO₃	Carbonic acid	¹A₁	C_2v
1365	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1366	H₂SO₃	Sulfurous acid	¹A^'	C_s
1367	CH₃NCO	methylisocyante
1368	HOCH₂CN	cyanomethanol
1369	CH₃COO^-	acetate anion	¹A^'	eclipsed
1370	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1371	CH₃ONO	Methyl nitrite	¹A^'	C₁
1372	NH₂COOH	Carbamic acid	¹A^'	C_s
1373	NH₂COOH	Carbamic acid	¹A	C₁
1374	H₃BO₃	Boric acid	¹A^'	C_3h
1375	H₃AlO₃	Aluminum hydroxide
1376	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1377	C₃H₄O	allenol	¹A^'	C_s
1378	CH₂CHCHO	Acrolein	¹A^'	C_s
1379	CH₂CHCHO	Acrolein
1380	NH₂CONH₂	Urea	¹A	C₂
1381	NH₂CONH₂	Urea	¹A₁	C_2v
1382	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1383	CH₃COOH	Acetic acid	¹A^'	C_s
1384	CH₃OCHO	methyl formate	¹A^'	C_s
1385	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1386	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1387	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1388	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1389	CH₂C(OH)NH₂	1-amino vinyl alchohol
1390	CH₃C(OH)=NH	Ethaninidic acid
1391	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1392	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1393	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1394	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1395	CH₃CSNH₂	Ethanethioamide
1396	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1397	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1398	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1399	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1400	C₃H₅OH	Cyclopropanol	¹A	C₁
1401	C₃H₆O	2-Propen-1-ol	¹A	C₁
1402	C₃H₆O	Acetone enol	¹A^'	C_s
1403	C₃H₆O	Oxetane	¹A₁	C_2v
1404	C₃H₆O	Oxetane	¹A^'	C_s
1405	CH₃CH₂CHO	Propanal	¹A^'	C_s
1406	CH₃COCH₃	Acetone	¹A₁	C_2v
1407	CH₃COCH₃^-	acetone anion	²A^'	C_s
1408	C₃H₆S	Thietane	¹A^'	C_s
1409	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1410	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1411	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1412	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1413	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1414	C₃H₇OH	1-Propanol	¹A^'	C_s
1415	C₃H₇OH	1-Propanol
1416	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1417	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1418	Li₂F₂	Lithium fluoride dimer
1419	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1420	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1421	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1422	FNO₂	Nitryl fluoride	¹A₁	C_2v
1423	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1424	ClNO₂	Nitryl chloride	¹A₁	C_2v
1425	ClONO	chlorine nitrite	¹A^'	CS cis
1426	BrONO	Bromine nitrite	¹A^'	CS trans
1427	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1428	CF₂O	Carbonic difluoride	¹A₁	C_2v
1429	CF₂O⁺	Carbonic difluoride cation
1430	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1431	CCl₂O	Phosgene	¹A₁	C_2v
1432	Cl₂CS	Thiophosgene	¹A₁	C_2v
1433	COBr₂	Carbonic dibromide	¹A₁	C_2v
1434	BF₃	Borane, trifluoro-	¹A^'	D_3h
1435	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1436	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1437	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1438	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1439	BF₃⁺	boron trifluoride cation
1440	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1441	BClF₂	Chlorodifluoroborane
1442	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1443	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1444	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1445	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1446	BCl₃⁺	Boron Trichloride cation
1447	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1448	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1449	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1450	BBr₃	Boron tribromide	¹A₁^'	D_3h
1451	ClO₃^-	chlorate anion	¹A₁	C_3v
1452	CF₃	Trifluoromethyl radical	²A₁	C_3v
1453	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1454	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1455	CF₂Cl	difluorochloromethyl radical
1456	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1457	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1458	CFCl₂	dichlorofluoromethyl radical
1459	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1460	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1461	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1462	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1463	CBr₃	tribromomethyl radical
1464	FOOF	Perfluoroperoxide	¹A	C₂
1465	ClO₂F	Chloryl fluoride	¹A^'	C_s
1466	F₂SO	Thionyl Fluoride	¹A^'	C_s
1467	ClOOCl	Dichlorine dioxide	¹A	C₂
1468	FSSF	Difluorodisulfane	¹A	C₂
1469	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1470	SOCl₂	thionyl chloride	¹A^'	C_s
1471	SSCl₂	Thiothionyl chloride
1472	SeOCl₂	selenium oxychloride	¹A^'	C_s
1473	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1474	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1475	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1476	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1477	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1478	NCl₃	nitrogen trichloride	¹A₁	C_3v
1479	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1480	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1481	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1482	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1483	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1484	ClSSCl	Disulfur dichloride	¹A	C₂
1485	SF₃	Sulfur trifluoride	²A^'	C_s
1486	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1487	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1488	BrF₃	Bromine trifluoride	¹A₁	C_2v
1489	HClO₃	Chloric Acid	¹A^'	C_s
1490	HClO₃	Chloric Acid	¹A	C₁
1491	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1492	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1493	SiHF₃	trifluorosilane
1494	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1495	CDCl₃	trichloromethane-d	¹A₁	C_3v
1496	CHCl₃	Chloroform	¹A₁	C_3v
1497	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1498	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1499	CHFClBr	fluorochlorobromomethane	¹A	C₁
1500	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1501	CHBr₂F	dibromofluoromethane
1502	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1503	CHBr₃	bromoform	¹A₁	C_3v
1504	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1505	AsF₃H⁺	Arsenic trifluoride, protonated
1506	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1507	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1508	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1509	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1510	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1511	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1512	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1513	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1514	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1515	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1516	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1517	CH₃COF	Acetyl fluoride	¹A^'	NULL
1518	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1519	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1520	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1521	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1522	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1523	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1524	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1525	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1526	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1527	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1528	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1529	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1530	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1531	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1532	CH₂CHCH₂F	Allyl Fluoride
1533	CH₂CHCH₂F	Allyl Fluoride
1534	CH₃CHCHF	trans-1-Fluoro-1-propene
1535	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1536	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1537	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1538	CH₂FCH₂OH	2-fluoroethanol
1539	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1540	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1541	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1542	CH₂FCH₂CH₃	1-Fluoropropane
1543	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1544	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1545	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1546	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1547	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1548	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1549	B₅H₉	pentaborane9
1550	C₅H₄	pentatetraene
1551	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1552	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1553	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1554	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1555	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1556	C₅H₆	Propellane	¹A₁	D_3h
1557	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1558	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1559	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1560	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1561	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1562	C₅H₈	1,4-Pentadiene	¹A	C₂
1563	C₅H₈	1-pentyne	¹A^'	C_s
1564	C₅H₈	Bicyclo[1.1.1]pentane
1565	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1566	C₅H₈	Cyclopentene	¹A^'	C_s
1567	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1568	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1569	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1570	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1571	C₅H₁₂	Pentane	¹A₁	C_2v
1572	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1573	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1574	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1575	C₃H₂N₂	Malononitrile	¹A₁	C_s
1576	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1577	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1578	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1579	C₄H₄N	pyrrolide radical	²A₂	C_2v
1580	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1581	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1582	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1583	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1584	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1585	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1586	C₄H₅N	Pyrrole	¹A₁	C_2v
1587	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1588	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1589	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1590	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1591	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1592	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1593	C₅H₈	Spiropentane	¹A₁	D_2d
1594	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1595	C₄H₉N	Pyrrolidine	¹A^'	C_s
1596	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1597	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1598	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1599	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1600	B₂O₃	diboron trioxide
1601	B₂O₃	diboron trioxide
1602	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1603	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1604	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1605	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1606	PO₄^---	phosphate	¹A₁	T_d
1607	SO₄^--	sulfate	¹A₁	T_d
1608	HOONO₂	peroxy nitric acid	¹A	C₁
1609	HSO₄^-	bisulfate anion	¹A^'	C_s
1610	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1611	CHOCOOH	oxo acetic acid	¹A^'	C_s
1612	CHOOCHO	diformyl ether
1613	H₂SO₄	Sulfuric acid	¹A	C₁
1614	H₂SeO₄	Selenic acid	¹A	C₂
1615	C₃H₃NO	Isoxazole	¹A^'	C_s
1616	C₃H₃NO	Oxazole	¹A^'	C_s
1617	C₃H₃NS	Thiazole
1618	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1619	H₃PO₄	Phosphoric Acid	¹A	C₃
1620	C₄H₄O	Furan	¹A₁	C₂
1621	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1622	C₄H₄S	Thiophene	¹A₁	C_2v
1623	C₄H₄Se	selenophene
1624	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1625	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1626	C₃H₄O₂	propanedial	¹A	C₁
1627	C₃H₄O₂	propenalol	¹A^'	C_s
1628	HOCHCCHOH	allenediol	¹A	C₂
1629	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1630	C₂H₄O₃	trioxolane124	¹A	C₂
1631	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1632	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1633	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1634	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1635	C₄H₆O	cis-2-butenal	¹A	C_s
1636	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1637	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1638	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1639	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1640	CH₂CHSCHCH₂	Divinyl sulfide
1641	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1642	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1643	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1644	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1645	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1646	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1647	C₃H₇NO	dimethylformamide	¹A^'	C_s
1648	C₄H₈O	Cyclobutanol	¹A^'	C₁
1649	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1650	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1651	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1652	C₄H₁₀O	1-Butanol	¹A^'	C_s
1653	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1654	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1655	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1656	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1657	C₄H₉SH	1-Butanethiol
1658	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1659	FNO₃	Fluorine nitrate	¹A^'	C_s
1660	ClONO₂	Chlorine nitrate	¹A^'	C_s
1661	BrONO₂	Bromine nitrate	¹A^'	C_s
1662	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1663	ClO₄^-	perchlorate anion	¹A₁	T_d
1664	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1665	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1666	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1667	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1668	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1669	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1670	CF₄	Carbon tetrafluoride	¹A₁	T_d
1671	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1672	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1673	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1674	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1675	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1676	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1677	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1678	CCl₄	Carbon tetrachloride	¹A₁	T_d
1679	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1680	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1681	CBrCl₂F	bromodichlorofluoromethane
1682	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1683	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1684	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1685	CBr₂ClF	dibromochlorofluoromethane
1686	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1687	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1688	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1689	CBr₄	Carbon tetrabromide	¹A₁	T_d
1690	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1691	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1692	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1693	SeF₄	Selenium tetrafluoride
1694	SCl₄	Sulfur tetrachloride
1695	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1696	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1697	HClO₄	perchloric acid	¹A	C_s
1698	HSO₃F	Fluorosulfonic acid	¹A	C₁
1699	CF₃OH	trifluoromethanol	¹A^'	C_s
1700	CH₂ClCCCl	1,3-dichloropropyne
1701	CHCl₂CCH	3,3-dichloropropyne
1702	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1703	CHCl₂CHO	dichloroacetaldehyde
1704	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1705	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1706	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1707	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1708	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1709	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1710	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1711	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1712	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1713	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1714	CH₂FCH₂CH₂F	1,3-difluoropropane
1715	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1716	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1717	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1718	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1719	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1720	C₂H₂N₂O	Furazan
1721	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1722	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1723	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1724	C₆H₄	Benzyne	¹A₁	C_2v
1725	C₆H₅	phenyl	²A₁	C_2v
1726	C₆H₅^-	phenyl anion	¹A₁	C_2v
1727	C₆H₆	Prismane
1728	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1729	C₆H₆	Benzene	¹A_1g	D_6h
1730	C₆H₆	Benzvalene	¹A₁	C_2v
1731	C₆H₆	Dewar Benzene
1732	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1733	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1734	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1735	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1736	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1737	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1738	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1739	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1740	C₆H₁₀	2-Hexyne	¹A^'	C₁
1741	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1742	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1743	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1744	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1745	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1746	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1747	C₆H₁₂	Cyclohexane	¹A	twist boat
1748	C₆H₁₂	hex-1-ene	¹A^'	C_s
1749	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1750	C₆H₁₄	Hexane	¹A_g	C_2h
1751	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1752	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1753	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1754	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1755	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1756	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1757	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1758	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1759	C₅H₅N	Pyridine	¹A₁	C_2v
1760	B₃N₃H₆	borazine	¹A₁^'	D_3h
1761	C₆H₆	Fulvene	¹A₁	C_2v
1762	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1763	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1764	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1765	C₂O₄^--	oxalate anion	¹A₁	D_2d
1766	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1767	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1768	C₃H₂O₃	vinylene carbonate
1769	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1770	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1771	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1772	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1773	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1774	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1775	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1776	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1777	C₅H₆O	2H-Pyran
1778	C₅H₆O	2-methylfuran	¹A^'	C_s
1779	C₅H₆O	3-Methylfuran	¹A^'	C_s
1780	C₅H₆O	Pentadienal
1781	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1782	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1783	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1784	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1785	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1786	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1787	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1788	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1789	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1790	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1791	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1792	C₃H₇ONO	Propyl nitrite	¹A	C₁
1793	C₅H₈O	Cyclopentanone	¹A	C₂
1794	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1795	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1796	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1797	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1798	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1799	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1800	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1801	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1802	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1803	C₄F₂	difluorobutadiyne
1804	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1805	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1806	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1807	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1808	C₂ClF₃	Ethene, chlorotrifluoro-
1809	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1810	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1811	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1812	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1813	C₂Br₄	tetrabromoethene
1814	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1815	SiF₅^-	silicon pentafluoride anion
1816	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1817	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1818	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1819	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1820	SF₅	Sulfur pentafluoride	²A₁	C_4v
1821	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1822	BrF₅	bromine pentafluoride	¹A₁	C_4v
1823	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1824	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1825	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1826	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1827	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1828	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1829	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1830	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1831	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1832	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1833	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1834	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1835	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1836	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1837	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1838	C₄H₈O₂	Butanoic acid	¹A	C₁
1839	C₆H₅CH₂	benzyl radical	²B₁	C_s
1840	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1841	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1842	C₇H₈	Norbornadiene	¹A₁	C_2v
1843	C₇H₁₄	cycloheptane	¹A	C₂
1844	C₇H₁₆	heptane	¹A₁	C_2v
1845	CH(CN)₃	tricyanomethane
1846	HN=C=C(CN)₂	Dicyanoketenimine
1847	C₆H₁₅N	triethylamine	¹A	C₃
1848	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1849	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1850	C₅H₄O₂	furfural	¹A^'	OCCO cis
1851	C₅H₄O₂	furfural	¹A^'	OCCO trans
1852	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1853	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1854	C₅H₈O₂	Acetylacetone	¹A	C₂
1855	C₇H₁₀	Norbornene
1856	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1857	C₆H₁₂O	Oxepane
1858	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1859	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1860	F₂CCCF₂	tetrafluoroallene
1861	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1862	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1863	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1864	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1865	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1866	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1867	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1868	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1869	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1870	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1871	C₈H₆	Calicene	¹A₁	C_2v
1872	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1873	C₈H₆	Pentalene	¹A_g	C_2h
1874	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1875	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1876	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1877	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1878	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1879	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1880	S₄N₄	Tetrasulfur tetranitride
1881	S₈	Octasulfur	¹A₁	D_4d
1882	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1883	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1884	C₆H₅OCH₃	Anisole	¹A^'	C_s
1885	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1886	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1887	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1888	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1889	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1890	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1891	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1892	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1893	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1894	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1895	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1896	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1897	C₆H₄Cl₂	1,4-dichlorobenzene
1898	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1899	C₉H₈	Indene	¹A^'	C_s
1900	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1901	C₉H₂₀	Nonane	¹A₁	C_2v
1902	C(CN)₄	tetracyanomethane	¹A₁	T_d
1903	C₅H₄N₄	purine	¹A	C_s
1904	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1905	C₆H₅COOH	benzoic acid	¹A^'	C_s
1906	CH₃COC₆H₅	acetophenone	¹A	C₁
1907	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1908	C₃F₆	hexafluoropropene
1909	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1910	C₈H₁₈O	1-Octanol
1911	C₁₀H₈	Azulene	¹A₁	C_2v
1912	C₁₀H₈	naphthalene	¹A_g	D_2h
1913	C₁₀H₁₀	bullvalene
1914	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1915	C₁₀H₂₂	Decane	¹A_G	C_2h
1916	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1917	C₄F₆	perfluorobutadiene	¹A	C₂
1918	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1919	C₃F₈	perfluoropropane	¹A₁	C_2v
1920	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1921	C₁₂H₈	biphenylene	¹A_g	D_2h
1922	C₁₂H₁₀	Heptalene	¹A	C₂
1923	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1924	S₂F₁₀	disulphur decafluoride
1925	C₁₄H₁₄	Bibenzyl	¹A	C₂
1926	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1927	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1928	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1929	C₁₉H₁₆	Triphenylmethane	¹A	C₃

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	CrH	Chromium hydride	crh
19	TeH	Telluryl radical	teh
20	H₂Te	Hydrogen Telluride	h2te
21	Mn	Manganese atom	mn
22	I	Iodine atom	iodine
23	I^-	Iodine atom anion	iodine-
24	I⁺	Iodine atom cation	iodine+
25	HI	Hydrogen iodide	hi
26	HI⁺	Hydrogen iodide cation	hi+
27	H₂I⁺	Iodonium	h2i+
28	Fe	Iron atom	fe
29	Xe	Xenon atom	xe
30	XeH⁺	Xenon, protonated	xeh+
31	Co	Cobalt atom	cobalt
32	Ni	Nickel atom	ni
33	Cu₂	Copper diatomic	cu2
34	BeN^-	Beryllium mononitride anion	ben-
35	TiN	Titanium mononitride	tin
36	SbN	Antimony nitride	sbn
37	LiO^-	lithium oxide anion	lio-
38	NaO^-	sodium oxide anion	nao-
39	CuO	Copper Monoxide	cuo
40	MgO^-	magnesium oxide anion	mgo-
41	CSe⁺	Carbon monoselenide cation	cse+
42	TeO	Tellurium monoxide	teo
43	Te₂	Tellurium diatomic	te2
44	CH₃SeH	Methane selenol	ch3seh
45	H₂ONH₃	Water Ammonia Dimer	h2onh3
46	CuCl	Copper monochloride	cucl
47	LiI	Lithium Iodide	lii
48	NaI	Sodium Iodide	nai
49	KI	Potassium Iodide	ki
50	ZnF^-	Zinc monofluoride anion	znf-
51	ZnF⁺	Zinc monofluoride cation	znf+
52	AlI	Aluminum monoiodide	ali
53	SbF	Antimony monofluoride	sbf
54	SbCl	Antimony monochloride	sbcl
55	IO	Iodine monoxide	io
56	IF	Iodine monofluoride	if
57	ICl	Iodine monochloride	icl
58	IBr	Iodine monobromide	ibr
59	I₂	Iodine diatomic	i2
60	I₂⁺	Iodine diatomic cation	i2+
61	HOI	Hypoiodous acid	hoi
62	FHF	Hydrogen difluoride	fhf
63	CH₃I	methyl iodide	ch3i
64	SiH₃I	Silyl Iodide	sih3i
65	CuCN	Copper cyanide	cucn
66	HCNN	diazomethyl radical	hcnn
67	NH₂BHNH₂	diaminoborane	nh2bhnh2
68	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
69	SCTe	Carbon sulfide Telluride	scte
70	TeO₂	Tellurium Dioxide	teo2
71	CS₂H⁺	Carbon disulfide, protonated	cs2h+
72	HNNO	nitrosoazane	hnno
73	CH₃CO^-	Acetyl anion	ch3co-
74	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
75	CH₃OOH	Methyl peroxide	ch3ooh
76	H₂OH₂CO	water formaldehyde dimer	h2oh2co
77	CH₃OHH₂O	methanol water dimer	ch3ohh2o
78	H₂OCH₃OH	water methanol dimer	h2och3oh
79	ICN	Cyanogen iodide	icn
80	INO	Nitrosyl iodide	ino
81	I₃^-	triiodide	i3-
82	CH₂FI	fluoroiodomethane	ch2fi
83	CH₂ClI	chloroiodomethane	ch2cli
84	CH₂BrI	bromoiodomethane	ch2bri
85	CH₂I₂	Diiodomethane	ch2i2
86	CH₂CHF⁺	fluoroethene cation	ch2chf+
87	C₂H₃I	Vinyl iodide	c2h3i
88	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
89	C₂H₅I	Ethyl iodide	c2h5i
90	XeF₂	Xenon difluoride	xef2
91	C₂H₃CCH	1-Buten-3-yne	c2h3cch
92	H₂CCCCH₂	Butatriene	h2cccch2
93	B(CH₃)₃	trimethylborane	bme3
94	Al(CH₃)₃	trimethyl aluminum	tma
95	C(CH₃)₃	Tert-butyl radical	tbutyl
96	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
97	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
98	SiH(CH₃)₃	trimethylsilane	trimsi
99	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
100	C₃H₇N	Azetidine	azet
101	C₂H₈N₂	Ethylenediamine	ethdiam
102	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
103	Li₂O₂	dilithium dioxide	li2o2
104	Na₂O₂	disodium dioxide	na2o2
105	CO₃	Carbon trioxide	co3
106	TeO₃	Tellurium trioxide	teo3
107	C₂H₂CO	cyclopropenone	c2h2co
108	HCCCHO	2-propynal	hcccho
109	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
110	H₂CS₃	thiocarbonic acid	h2cs3
111	C₂H₃NO	Nitrosoethylene	c2h3no
112	C₃H₄O	2-Propyn-1-ol	c107197
113	C₃H₄O	Cyclopropanone	cpone
114	C₃H₄O	Methylketene	c6004440
115	NH₂CONH₂⁺	Urea cation	urea+
116	NH₂CSNH₂	Thiourea	thiourea
117	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
118	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
119	HCOOHH₂O	Formic acid water dimer	hcoohh2o
120	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
121	CH₃CONH₂	Acetamide	acetamide
122	C₃H₆O	Propylene oxide	prox
123	C₃H₆S	Thiirane, methyl-	methiirane
124	C₂H₆O₂	1,2-Ethanediol	ethdiol
125	CH₃SOCH₃	Dimethyl sulfoxide	dmso
126	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
127	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
128	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
129	C₃H₇SH	1-Propanethiol	prsh
130	CH₃CHSHCH₃	2-Propanethiol	isoprsh
131	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
132	Na₂F₂	Sodium Fluoride Dimer	na2f2
133	Na₂Cl₂	Disodium dichloride	na2cl2
134	N₂F₂	(Z)-Difluorodiazene	n2f2_z
135	AlBr₃	Aluminum Bromide	albr3
136	ClO₃	Chlorine trioxide	clo3
137	BrO₃^-	Bromate anion	bro3-
138	CCl₃	Trichloromethyl radical	ccl3
139	SbF₃	Antimony Trifluoride	sbf3
140	SbCl₃	Antimony Trichloride	sbcl3
141	AsBr₃	Arsenic tribromide	asbr3
142	NI₃	Nitrogen triiodide	ni3
143	PI₃	Phosphorus triiodide	pi3
144	IF₃	iodone trifluoride	if3
145	CHF₂I	difluoroiodomethane	chf2i
146	CHFClI	fluorochloroiodomethane	chfcli
147	CHCl₂I	dichloroiodomethane	chcl2i
148	CHI₃	Iodoform	chi3
149	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
150	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
151	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
152	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
153	CH₂CFCH₃	2-fluoropropene	2fpro
154	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
155	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
156	C₅H₆	3-Penten-1-yne, (E)-	c2004695
157	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
158	C₅H₇	1,3-pentadienyl radical	pdyl
159	C₅H₈	1,2-Pentadiene	c591957
160	C₅H₈	2,3-Pentadiene	c591968
161	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
162	C₅H₁₀	1-Butene, 2-methyl-	c563462
163	C₅H₁₀	2-Pentene, (E)-	c646048
164	C₅H₁₀	2-Pentene, (Z)-	c627203
165	C₅H₁₀	Cyclopentane	c287923
166	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
167	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
168	C₅H₁₂	Butane, 2-methyl-	buta2
169	C₂H₃N₃	1H-1,2,4-Triazole	c288880
170	C₄H₅N	(E)-2-Butenenitrile	c627269
171	C₄H₅N	(Z)-2-Butenenitrile	c1190767
172	C₄H₅N	2H-pyrrole	pyrrole2
173	C₄H₅N	3H-pyrrole	pyrrole3
174	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
175	C₃H₆N₂	3-Aminopropionitrile	c151188
176	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
177	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
178	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
179	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
180	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
181	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
182	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
183	C₄H₄O⁺	Furan cation	furan+
184	C₃H₄O₂	2-Propenoic acid	propenoic2
185	CH₂CHCONH₂	Acrylamide	c79061
186	CH₅N₃S	Hydrazinecarbothioamide	c79196
187	H₂NCH₂COOH	Glycine	glycine
188	C₄H₆O	Cyclobutanone	cbutone
189	C₄H₆O	Furan, 2,3-dihydro-	furan23h
190	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
191	C₃H₆O₂	1,3-Dioxolane	dioxolane
192	C₃H₇NO	Propanamide	propanam
193	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
194	C₄H₈O	Furan, tetrahydro-	thf
195	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
196	CH₃COCH₂CH₃	2-Butanone	buta2one
197	CHOCH₂CH₂CH₃	Butanal	butanal
198	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
199	C₃H₈O₂	Methane, dimethoxy-	c109875
200	C₃H₈O₂	Propylene glycol	c57556
201	C₃H₈S₂	1,3-Propanedithiol	c109808
202	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
203	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
204	C₄H₁₀O	Ethoxy ethane	etoet
205	C₄H₁₀O	Propane, 2-methoxy-	c598538
206	C₄H₁₀O⁺	1-Butanol cation	butanol1+
207	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
208	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
209	F₃NO	Nitrogen trifluoride oxide	f3no
210	CCl₄⁺	Carbon tetrachloride cation	ccl4+
211	CF₃I	trifluoroiodomethane	cf3i
212	CCl₃I	trichloroiodomethane	ccl3i
213	CFClBrI	fluorochlorobromoiodomethane	cfclbri
214	CF₂I₂	difluorodiiodomethane	cf2i2
215	CCl₂I₂	dichlorodiiodomethane	ccl2i2
216	CBr₃I	tribromoiododmethane	cbr3i
217	GeBr₄	Germanium tetrabromide	gebr4
218	CI₄	tetraiodomethane	ci4
219	SiI₄	silicon tetraiodide	sii4
220	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
221	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
222	CHClCCHCl	1,3-dichloroallene	chclcchcl
223	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
224	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
225	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
226	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
227	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
228	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
229	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
230	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
231	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
232	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
233	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
234	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
235	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
236	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
237	C₄H₉F	1-fluorobutane	butaf1
238	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
239	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
240	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
241	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
242	XeF₄	Xenon tetrafluoride	xef4
243	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
244	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
245	C₆H₆	2,4-Hexadiyne	hexadiyne
246	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
247	C₆H₆⁺	Benzene cation	c6h6+
248	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
249	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
250	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
251	C₆H₈	3-Methylenecyclopentene	c930267
252	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
253	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
254	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
255	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
256	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
257	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
258	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
259	C₆H₁₀	1-Hexyne	hexyne1
260	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
261	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
262	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
263	C₆H₁₀	cyclohexene	cyclohexene
264	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
265	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
266	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
267	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
268	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
269	C₆H₁₂	(E)-2-Hexene	e2hexene
270	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
271	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
272	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
273	C₆H₁₂	3-methylenepentane	c760214
274	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
275	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
276	C₆H₁₂	Cyclopentane, methyl-	c96377
277	C₆H₁₂	Ethylcyclobutane	c4806615
278	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
279	C₆H₁₄	Pentane, 2-methyl-	penta2
280	C₆H₁₄	Pentane, 3-methyl-	penta3
281	C₃H₃N₃	1,3,5-Triazine	triazine135
282	CH₃N₅	5-Aminotetrazole	c4418615
283	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
284	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
285	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
286	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
287	C₅H₅N	E-2,4-pentadienenitrile	bdcn
288	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
289	C₅H₇N	(E)-2-Pentenenitrile	c26294984
290	C₅H₇N	(E)-3-Pentenenitrile	c16529661
291	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
292	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
293	C₅H₇N	Cyclobutanecarbonitrile	c4426113
294	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
295	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
296	C₅H₉N	Pentanenitrile	c110598
297	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
298	C₅H₁₁N	Cyclopentanamine	cypentam
299	C₅H₁₁N	Piperidine	piper
300	C₄H₁₂N₂	1,2-Butanediamine	c4426486
301	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
302	Li₂CO₃	Lithium Carbonate	li2co3
303	C₄H₄O₂	2(5H)-Furanone	furanone
304	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
305	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
306	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
307	C₂H₄O₄	Formic acid dimer	fadimer
308	C₄H₅NO	3-Methylisoxazole	isox3m
309	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
310	C₄H₅NS	4-Methylthiazole	c693958
311	C₅H₆S	Thiophene, 2-methyl-	c554143
312	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
313	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
314	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
315	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
316	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
317	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
318	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
319	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
320	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
321	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
322	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
323	C₄H₇NO	Methacrylamide	c79390
324	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
325	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
326	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
327	CH₃CH(NH₂)COOH	Alanine	alanine
328	CH₃NHCH₂COOH	Sarcosine	sarcosine
329	NH₂CH₂CH₂COOH	β–alanine	betaalanine
330	NH₂COOC₂H₅	Urethane	urethane
331	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
332	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
333	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
334	NH₂CONHC₂H₅	Urea, ethyl-	c625525
335	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
336	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
337	C₄H₈OS	s-Ethyl thioacetate	c625605
338	C₃H₈O₃	1,2,3-Propanetriol	glycerin
339	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
340	C₄H₉NO	Butanamide	c541355
341	C₄H₉NO	Propanamide, 2-methyl-	c563837
342	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
343	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
344	C₅H₁₀O	2-Pentanone	mpk
345	C₅H₁₀O	Cyclopentanol	c96413
346	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
347	C₅H₁₀O	Pentanal	pal
348	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
349	C₅H₁₀S	Cyclopentanethiol	c1679078
350	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
351	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
352	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
353	C₄H₁₀O₂	1,3-Butanediol	budiol13
354	C₄H₁₀O₂	1,4-Butanediol	budiol14
355	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
356	C₄H₁₀OS	Diethyl sulfoxide	c70291
357	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
358	C₄H₁₁NO	Diethylhydroxylamine	c3710847
359	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
360	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
361	C₅H₁₂O	1-Pentanol	pentanol1
362	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
363	C₅H₁₂O	2-Pentanol	peol2
364	C₅H₁₂O	3-Pentanol	pentan3ol
365	C₅H₁₂O	Butane, 1-methoxy-	meobu
366	C₅H₁₂O	Propane, 1-ethoxy-	proet
367	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
368	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
369	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
370	C₅H₁₂S	1-Pentanethiol	c110667
371	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
372	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
373	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
374	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
375	C₅H₁₂S	Ethyl propyl sulfide	c4110503
376	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
377	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
378	B₂F₄	Diboron tetrafluoride	b2f4
379	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
380	C₂FCl₃	fluorotrichloroethene	c2fcl3
381	SbCl₅	Antimony pentachloride	sbcl5
382	IF₅	pentafluoroiodine	if5
383	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
384	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
385	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
386	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
387	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
388	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
389	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
390	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
391	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
392	C₆H₅CH₃	toluene	toluene
393	C₇H₈	cycloheptatriene	cht
394	C₇H₈	Quadricyclane	qucy
395	C₇H₁₂	Norbornane	nor
396	C₇H₁₆	2-methylhexane	2mhex
397	C₇H₁₆	3-methylhexane	hex3m
398	C₆H₇N	2-Methylpyridine	mp
399	C₆H₅NH₂	aniline	aniline
400	C₆H₁₃N	2-Methylpiperidine	pip2m
401	C₆H₁₃N	cyclohexanamine	cham
402	N₂O₅	Dinitrogen pentoxide	n2o5
403	C₆H₅O	phenoxy radical	phenoxy
404	C₅H₅NO	2(1H)-Pyridinone	c72762006
405	C₅H₅NO	2(3H)-Pyridinone	c9000048
406	C₅H₅NO	2(5H)-Pyridinone	c9000037
407	C₅H₅NO	2-Pyridinol	c109104
408	C₅H₅NO	3(2H)-Pyridinone	c9000004
409	C₅H₅NO	3(4H)-Pyridinone	c9000026
410	C₅H₅NO	3(6H)-Pyridinone	c9000015
411	C₅H₅NO	3-Pyridinol	c109002
412	C₅H₅NO	4(1H)-Pryidinone	c9000060
413	C₅H₅NO	4(3H)-Pryidinone	c9000059
414	C₅H₅NO	4-Pyridinol	c626642
415	C₆H₅OH	phenol	phenol
416	C₆H₆O	2,4-Cyclohexadienone	c24599573
417	C₆H₅SH	Benzenethiol	phsh
418	C₄H₈O₂S	Sulfolane	sulfolane
419	CH(C₂H₃)₃	trivinyl methane	tvm
420	C₆H₁₂O	hexanal	c6h12o
421	CF₃COCl	trifluoroacetyl chloride	cf3cocl
422	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
423	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
424	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
425	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
426	C₆H₅Br	bromobenzene	bzbr
427	C₆H₅CCH	phenylacetylene	phac
428	C₈H₈	cubane	cubane
429	C₈H₈	cyclooctatetraene	cot
430	CH₃C₆H₄CH₃	meta-xylene	mxylene
431	CH₃C₆H₄CH₃	paraxylene	pxylene
432	C₈H₁₆	cyclooctane	cyclooct
433	C₈H₁₈	Octane	c8h18
434	C₆H₅CN	phenyl cyanide	phcn
435	C₄O₄^--	squarate dianion	c4o4--
436	C₄H₄N₂O₂	Uracil	uracil
437	C₅H₉NO₂	Proline	proline
438	C₆H₁₂O₂	Methyl pivalate	c598981
439	C₆H₁₂O₂	Hexanoic acid	hexa
440	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
441	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
442	IF₇	Iodine heptafluoride	if7
443	C₆H₄F₂	metadifluorobenzene	mdfb
444	C₉H₁₂	n-propyl benzene	prbz
445	C₈H₇N	Indole	indole
446	C₆H₅NO₂	Nitrobenzene	c6h5no2
447	C₁₀H₁₆	adamantane	adamantane
448	C₆N₄^-	tetracyanoethylene anion	tcne-
449	Fe(CO)₅	Iron pentacarbonyl	ipc
450	Fe(C₅H₅)₂	ferrocene	fecp2
451	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
452	C₁₂H₈	Acenaphthylene	acenaph
453	C₁₂H₁₀	biphenyl	biphenyl
454	C₆F₆	hexafluorobenzene	c6f6
455	C₁₃H₁₀	Fluorene	fluorene
456	C₁₄H₁₀	Anthracene	anth
457	C₁₄H₁₀	Phenanthrene	phenanthrene
458	C₁₈H₁₂	Tetracene	tetracene
459	C₂₄H₁₂	Coronene	coronene
460	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