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

List of which calculations are completed at QCISD /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	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
297	NaLi	lithium sodium	¹Σ	C_∞v
298	NaLi^-	lithium sodium anion	²Σ	C_∞v
299	NaLi⁺	lithium sodium cation	²Σ	C_∞v
300	LiK	Lithium Potassium	¹Σ	C_∞v
301	Na₂	Sodium diatomic	¹Σ_g	D_∞h
302	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
303	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
304	NaK	Sodium Potassium	¹Σ	C_∞v
305	NaK⁺	Sodium Potassium diatomic cation		1
306	K₂	Potassium 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	³Σ	C_∞v
355	BC⁺	boron monocarbide cation	¹Σ	C_∞v
356	AlC	Aluminum carbide	⁴Σ	C_∞v
357	BSi	Boron silicide	⁴Σ	C_∞v
358	BSi	Boron silicide	²Σ	C_∞v
359	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
360	C₂	Carbon diatomic	³Π_u	D_∞h
361	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	²Π	D_∞h
364	SiC	silicon monocarbide	³Σ	C_∞v
365	SiC	silicon monocarbide	¹Σ	C_∞v
366	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
367	SiC⁺	silicon monocarbide cation	²Π	C_∞v
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	¹A^'	C_s
382	C₂H₂	Acetylene	¹Σ_g	D_∞h
383	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
384	C₂H₂⁺	acetylene cation
385	CCH₂	vinylidene	¹A₁	C_2v
386	CCH₂	vinylidene	³B₂	C_2v
387	H₂CC^-	vinylidene anion
388	HCCH^-	acetylene anion
389	HCCH^-	acetylene anion
390	Si₂H₂	disilyne
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	CH₃Li	methyl lithium	¹A₁	C_3v
395	CuCH₃	monomethyl copper	¹A₁	C_3v
396	ZnCH₃	Zinc monomethyl	²A₁	C_3v
397	CH₂BH	methyleneborane	¹A₁	C_2v
398	C₂H₃	vinyl	²A^'	C_s
399	C₂H₃^-	vinyl anion	¹A^'	C_s
400	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
401	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
402	C₂H₄	Ethylene	¹A_g	D_2h
403	C₂H₄^-	Ethylene anion	²B_2g	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 anion	¹Σ	C_∞v
432	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
433	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
434	MgN	Magnesium Nitride
435	MgN	Magnesium Nitride
436	BN^-	boron nitride anion	²Σ	C_∞v
437	AlN^-	aluminum mononitride anion	²Σ	C_∞v
438	AlN⁺	aluminum mononitride cation	²Π	C_∞v
439	BP	Boron monophosphide	³Π	C_∞v
440	BP	Boron monophosphide	¹Σ	C_∞v
441	AlP	Aluminum monophosphide	³Σ	C_∞v
442	AlP	Aluminum monophosphide	³Π	C_∞v
443	AlP	Aluminum monophosphide	¹Σ	C_∞v
444	GaN	Gallium mononitride	³Π	C_∞v
445	GaN	Gallium mononitride	¹Σ	C_∞v
446	GaP	Gallium monophosphide	³Σ	C_∞v
447	GaP	Gallium monophosphide	¹Σ	C_∞v
448	GaAs	Gallium arsenide	³Π
449	GaAs	Gallium arsenide	¹Σ
450	BN	boron nitride	³Π	C_∞v
451	BN	boron nitride	¹Σ	C_∞v
452	BN⁺	boron nitride cation	²Π	C_∞v
453	AlN	Aluminum nitride	³Π_i	C_∞v
454	AlN	Aluminum nitride	¹Σ	C_∞v
455	CN	Cyano radical	²Σ	C_∞v
456	CN^-	cyanide anion	¹Σ	C_∞v
457	CN⁺	Cyano cation	¹Σ	C_∞v
458	CP	Carbon monophosphide	²Σ	C_∞v
459	CP^-	carbon monophosphide anion	¹Σ	C_∞v
460	CP⁺	carbon monophosphide cation	³Σ	C_∞v
461	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
462	SiN	Silicon nitride	²Σ	C_∞v
463	SiN^-	silicon mononitride anion	¹Σ	C_∞v
464	SiN⁺	silicon mononitride cation	³Π	C_∞v
465	SiP	Silicon monophosphide	²Π	C_∞v
466	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
467	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
469	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
470	N₂	Nitrogen diatomic
471	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
472	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
473	PN	Phosphorus mononitride	¹Σ	C_∞v
474	PN^-	phosphorus nitride anion	²Π	C_∞v
475	PN⁺	phosphorus nitride cation	²Π	C_∞v
476	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
477	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
478	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
479	AsN	Arsenic mononitride	¹Σ	C_∞v
480	AsP	Arsenic monophosphide	¹Σ	C_∞v
481	As₂	Arsenic diatomic	¹Σ_g	D_∞h
482	HNB	hydrogen nitrogen boron	²Σ	C_∞v
483	HNC	hydrogen isocyanide	¹Σ	C_∞v
484	HCN	Hydrogen cyanide	¹Σ	C_∞v
485	HCN^-	Hydrogen cyanide anion	²A^'	C_s
486	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
487	HNC⁺	hydrogen isocyanide cation
488	HCP	Phosphaethyne	¹Σ	C_∞v
489	HCP⁺	Phosphaethyne cation
490	NNH	Dinitrogen monohydride	²A^'	C_s
491	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
492	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
493	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
494	LiNH₂	lithium amide
495	HBNH	Boranimine	¹Σ	C_∞v
496	CNH₂	Aminomethylidyne radical	²B₂	C_2v
497	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
498	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
499	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
500	HCNH	methyleneazane	²A^'	CS cis
501	HCNH	methyleneazane	²A^'	CS trans
502	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
503	H₂NN	Isodiazene
504	N₂H₂	(E)-diazene	¹A_g	C_2h
505	N₂H₂	(Z)-Diazene	¹A₁	C_2v
506	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
507	CH₂NH	Methanimine	¹A^'	C_s
508	CH₂NH⁺	Methanimine cation
509	CHNH₂	aminomethylene
510	CHNH₂⁺	Aminocarbene cation
511	CH₂PH	Phosphaethene	¹A^'	C_s
512	BH₂NH₂	Boranamine
513	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
514	N₂H₄	Hydrazine	¹A	C₂
515	N₂H₄⁺	hydrazine cation	²A_G	C_2h
516	P₂H₄	Diphosphine	¹A	C₂
517	CH₃NH₂	methyl amine	¹A^'	C_s
518	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
519	CH₃PH₂	Methyl phosphine	¹A^'	C_s
520	SiH₃NH₂	Silane, amino
521	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
522	BH₃PH₃	borane phosphine
523	BH₃NH₃	borane ammonia	¹A₁	C_3v
524	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
525	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
526	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
527	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
528	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
529	N₂H₇⁺	ammonia ammonium dimer
530	LiO	lithium oxide	²Σ	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 cation	³Σ	C_∞v
538	KO	Potassium monoxide	²Σ	C_∞v
539	KO⁺	Potassium monoxide cation	³Σ	C_∞v
540	NaS	Sodium sulfide	²Π	C_∞v
541	LiSe	Lithium monoselenide
542	BeO	beryllium oxide	¹Σ	C_∞v
543	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
544	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
545	BeS	beryllium sulfide	¹Σ	C_∞v
546	MgO	magnesium oxide	¹Σ⁺	C_∞v
547	MgO⁺	magnesium oxide cation	²Π	C_∞v
548	CaO	Calcium monoxide	¹Σ	C_∞v
549	MgS	magnesium sulfide	¹Σ	C_∞v
550	MgS^-	magnesium sulfide anion	²Σ	C_∞v
551	MgS⁺	magnesium sulfide cation	²Π	C_∞v
552	CaS	Calcium sulfide	¹Σ	C_∞v
553	ZnO	zinc monoxide	¹Σ	C_∞v
554	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
555	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
556	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
557	BO	boron monoxide	²Σ	C_∞v
558	BO^-	boron monoxide anion	¹Σ	C_∞v
559	AlO	Aluminum monoxide	²Σ	C_∞v
560	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
561	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
562	BS	boron sulfide	²Σ	C_∞v
563	BS^-	boron monosulfide anion	¹Σ	C_∞v
564	BS⁺	boron monosulfide cation	¹Σ	C_∞v
565	AlS	Aluminum sulfide	²Σ	C_∞v
566	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
567	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
568	ScO	Scandium monoxide	²Σ	C_∞v
569	GaO	Gallium monoxide	²Σ	C_∞v
570	GaS	Gallium monosulfide
571	BO⁺	boron monoxide cation	¹Σ	C_∞v
572	CO	Carbon monoxide	¹Σ	C_∞v
573	CO	Carbon monoxide	³Π	C_∞v
574	CO^-	carbon monoxide anion	²Π	C_∞v
575	CO⁺	carbon monoxide cation	²Σ	C_∞v
576	CS	carbon monosulfide	¹Σ	C_∞v
577	CS^-	carbon monosulfide anion	²Π	C_∞v
578	CS⁺	carbon monosulfide cation	²Σ	C_∞v
579	SiO	Silicon monoxide	¹Σ	C_∞v
580	SiO^-	silicon monoxide anion	²Π	C_∞v
581	SiO⁺	silicon monoxide cation	²Σ	C_∞v
582	SiS	silicon monosulfide	¹Σ	C_∞v
583	SiS^-	silicon monosulfide anion	²Π	C_∞v
584	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
585	TiO	Titanium monoxide	³Δ	C_∞v
586	CSe	Carbon monoselenide	¹Σ	C_∞v
587	CSe^-	Carbon monoselenide anion	²Π	C_∞v
588	GeO	Germanium monoxide	¹Σ	C_∞v
589	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
590	GeS	Germanium monosulfide	¹Σ	C_∞v
591	SiSe	Silicon Monoselenide
592	SiSe⁺	Silicon Monoselenide cation
593	GeSe	Germanium monoselenide
594	NO	Nitric oxide	²Π	C_∞v
595	NO^-	nitric oxide anion	³Σ	C_∞v
596	NO^-	nitric oxide anion	¹Δ	C_∞v
597	NO⁺	nitric oxide cation	¹Σ	C_∞v
598	NS	Mononitrogen monosulfide	²Π	C_∞v
599	NS^-	nitrogen sulfide anion	³Σ	C_∞v
600	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
601	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
602	PO	Phosphorus monoxide	²Π	C_∞v
603	PO^-	phosphorus monoxide anion	³Σ	C_∞v
604	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
605	PS	phosphorus sulfide	²Σ	C_∞v
606	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
607	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
608	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
609	VO	Vanadium monoxide	⁴Σ^-
610	AsO	Arsenic monoxide	²Π	C_∞v
611	NSe	Nitrogen monoselenide	²Π	C_∞v
612	AsS	Arsenic monosulfide	²Π	C_∞v
613	PSe	Phosphorus monoselenide	²Π	C_∞v
614	AsSe	Arsenic monoselenide	²Π	C_∞v
615	O₂	Oxygen diatomic	³Σ_g	D_∞h
616	O₂	Oxygen diatomic	¹Δ_g	D_∞h
617	O₂^-	oxygen diatomic anion	²Π	D_∞h
618	O₂^--	dioxygen dianion
619	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
620	SO	Sulfur monoxide	³Σ	C_∞v
621	SO	Sulfur monoxide	¹Σ	C_∞v
622	SO^-	sulfur monoxide anion	²Π	C_∞v
623	SO⁺	sulfur monoxide cation	²Π	C_∞v
624	S₂	Sulfur diatomic	³Σ_g	D_∞h
625	S₂	Sulfur diatomic	¹Σ	D_∞h
626	S₂^-	sulfur diatomic anion	²Π	D_∞h
627	S₂⁺	sulfur diatomic cation	²Π	D_∞h
628	SeO	Selenium monoxide	³Σ	C_∞v
629	SeO	Selenium monoxide	¹?	C_∞v
630	SeO^-	selenium monoxide anion	²Π	C_∞v
631	SeO⁺	selenium monoxide cation	²Π	C_∞v
632	SeS	Selenium monosulfide	³Σ	C_∞v
633	SeS^-	selenium monosulfide anion	²Π	C_∞v
634	SeS⁺	selenium monosulfide cation	²Π	C_∞v
635	Se₂	Selenium diatomic	³Σ_g	D_∞h
636	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
637	Se₂^-	selenium diatomic anion	²Π	D_∞h
638	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
639	LiOH	lithium hydroxide	¹Σ	C_∞v
640	NaOH	sodium hydroxide	¹Σ	C_∞v
641	KOH	Potassium hydroxide	¹Σ	C_∞v
642	BeOH	beryllium monohydroxide	²A^'	C_s
643	BeOH	beryllium monohydroxide	²Σ	C_∞v
644	MgOH	magnesium hydroxide	²A^'	C_s
645	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
646	HBO	Boron hydride oxide	¹Σ	C_∞v
647	HBS	hydrogen boron sulfide	¹Σ	C_∞v
648	COH	Hydroxymethylidyne
649	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
650	HCO	Formyl radical	²A^'	C_s
651	HCO^-	formyl anion	¹A^'	C_s
652	HCO⁺	Formyl cation	¹Σ	C_∞v
653	HCS	Thioformyl radical	²A^'	C_s
654	HCS^-	Thioformyl anion	¹A^'	C_s
655	HCS⁺	Thioformyl cation	¹Σ	C_∞v
656	HNO	Nitrosyl hydride	¹A^'	C_s
657	HNO^-	Nitrosyl hydride anion	²A^"	C_s
658	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
659	NOH	Hydroxyimidogen	³A^"	C_s
660	NOH⁺	O-protonated nitric oxide	²A^'	C_s
661	HNS	Sulfur imide	¹A^'	C_s
662	HNS^-	Sulfur imide anion	²A	C_s
663	HO₂	Hydroperoxy radical	²A^"	C_s
664	HO₂^-	Hydroperoxy anion	¹A^'	C_s
665	HO₂⁺	Hydroperoxy cation	³A^"	C_s
666	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
667	HSO⁺	Sulfur Monoxide, S-protonated
668	SOH	Sulfur Hydroxide
669	SOH⁺	Sulfur Monoxide, protonated
670	HS₂	Thiosulfeno radical	²A^"	C_s
671	H₂CO	Formaldehyde	¹A₁	C_2v
672	H₂CO^-	formaldehyde anion	²A^'	C_s
673	H₂CO^-	formaldehyde anion
674	H₂CO⁺	formaldehyde cation	²B₂	C_2v
675	HOCH	hydroxycarbene	¹A^'	CS trans
676	HOCH	hydroxycarbene	¹A^'	CS cis
677	H₂CS	Thioformaldehyde	¹A₁	C_2v
678	H₂CS^-	thioformaldehyde anion
679	H₂CS^-	thioformaldehyde anion
680	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
681	H₂CSe	Selenoformaldehyde
682	H₂NO	nitroxide	²B₁	C_2v
683	H₂NO	nitroxide	²A^'	C_s
684	H₂O₂	Hydrogen peroxide	¹A	C₂
685	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
686	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
687	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
688	H₂OO	water oxide
689	HOSH	hydrogen thioperoxide
690	H₂S₂	Disulfane	¹A	C₂
691	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
692	H₂Se₂	hydrogen diselenide
693	CH₂OH	Hydroxymethyl radical	²A	C₁
694	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
695	CH₃O	Methoxy radical	²A^'	C₁
696	CH₃O^-	methoxy anion	¹A₁	C_3v
697	CH₃O⁺	Methoxy cation	³A₁	C_3v
698	CH₃S	thiomethoxy	²A^'	C_3v
699	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
700	NH₂OH	hydroxylamine	¹A^'	C_s
701	NH₂OH⁺	Hydroxylamine cation
702	NH₃O	Ammonia Oxide	¹A₁	C_3v
703	H₂POH	Phosphinous acid	¹A₁^'	CS trans
704	H₂POH	Phosphinous acid	¹A₁^'	CS cis
705	H₃PO	Phosphine oxide	¹A₁	C_3v
706	NH₂SH	Thiohydroxylamine
707	NH₂SH	Thiohydroxylamine
708	NH₃S	sulfidoazane
709	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
710	CH₃OH	Methyl alcohol	¹A^'	C_s
711	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
712	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
713	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
714	CH₃OH⁺	Methyl alcohol cation	²A	C₁
715	CH₃SH	Methanethiol	¹A^'	C_s
716	CH₃SH⁺	Methanethiol cation	²A^"	C_s
717	SiH₃OH	silanol
718	CH₃SeH	Methane selenol	¹A^'	C_s
719	NH₂OH₂⁺	protonated hydroxylamine
720	NH₃OH⁺	N-protonated hydroxylamine
721	H₂OH₂O	water dimer	¹A^'	C_s
722	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
723	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
724	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
725	LiF	lithium fluoride	¹Σ	C_∞v
726	LiCl	lithium chloride	¹Σ	C_∞v
727	LiCl^-	lithium chloride anion	²Σ	C_∞v
728	LiCl⁺	lithium chloride cation	²Π	C_∞v
729	NaF	sodium fluoride	¹Σ	C_∞v
730	NaF^-	sodium fluoride anion	²Σ	C_∞v
731	NaF⁺	sodium fluoride cation	²Σ	C_∞v
732	KF	Potassium Fluoride	¹Σ	C_∞v
733	NaCl	Sodium Chloride	¹Σ	C_∞v
734	NaCl^-	sodium chloride anion	²Σ	C_∞v
735	NaCl⁺	sodium chloride cation	²Π	C_∞v
736	KCl	Potassium Chloride	¹Σ	C_∞v
737	CuF	Copper monofluoride	¹Σ	C_∞v
738	LiBr	Lithium Bromide	¹Σ	C_∞v
739	LiBr^-	lithium bromide anion	²Σ	C_∞v
740	LiBr⁺	lithium bromide cation	²Π	C_∞v
741	CuCl	Copper monochloride	¹Σ	C_∞v
742	NaBr	Sodium Bromide	¹Σ	C_∞v
743	NaBr^-	sodium bromide anion	²Σ	C_∞v
744	NaBr⁺	sodium bromide cation	²Π	C_∞v
745	KBr	Potassium Bromide	¹Σ	C_∞v
746	LiF^-	lithium fluoride anion	²Σ	C_∞v
747	LiF⁺	lithium fluoride cation	²Π	C_∞v
748	BeF	Beryllium monofluoride	²Σ	C_∞v
749	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
750	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
751	BeCl	beryllium monochloride	²Σ	C_∞v
752	MgF	Magnesium monofluoride	²Σ	C_∞v
753	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
754	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
755	CaF	Calcium monofluoride	²Σ	C_∞v
756	MgCl	magnesium monochloride	²Σ	C_∞v
757	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
758	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
759	CaCl	calcium monochloride	²Σ	C_∞v
760	TiCl	Titanium Monochloride	⁴Σ	C_∞v
761	ZnF	Zinc monofluoride	²Σ	C_∞v
762	ZnCl	Zinc monochloride	²Σ	C_∞v
763	CaBr	Calcium monobromide
764	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
765	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
766	BF	Boron monofluoride	¹Σ	C_∞v
767	BF^-	Boron monofluoride anion	²Π	C_∞v
768	BF⁺	Boron monofluoride cation	²Σ	C_∞v
769	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
770	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
771	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
772	BCl	boron monochloride	¹Σ	C_∞v
773	BCl^-	boron monochloride anion	²Π	C_∞v
774	BCl⁺	boron monochloride cation	²Σ	C_∞v
775	AlCl	Aluminum monochloride	¹Σ	C_∞v
776	AlCl^-	aluminum monochloride anion	²Π	C_∞v
777	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
778	ScF	Scandium monofluoride	¹Σ	C_∞v
779	BBr	Boron monobromide	¹Σ	C_∞v
780	GaF	Gallium monofluoride	¹Σ	C_∞v
781	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
782	AlBr	Aluminum monobromide
783	GaCl	Gallium monochloride	¹Σ_G	C_∞v
784	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
785	GaBr	Gallium monobromide
786	CF	Fluoromethylidyne	²Π	C_∞v
787	CF^-	carbon monofluoride anion	³Σ	C_∞v
788	CF^-	carbon monofluoride anion	¹Σ	C_∞v
789	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
790	CCl	carbon monochloride	²Π	C_∞v
791	CCl^-	carbon monochloride anion	³Σ	C_∞v
792	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
793	SiF	silicon monofluoride	²Π	C_∞v
794	SiF^-	silicon monofluoride anion	³Σ	C_∞v
795	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
796	SiCl	Clorosilylidyne	²Π	C_∞v
797	SiCl^-	silicon monochloride anion	³Σ	C_∞v
798	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
799	CBr	Carbon monobromide	²Π	C_∞v
800	GeF	Germanium monofluoride	²Π	C_∞v
801	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
802	GeCl	Germanium monochloride	²Π	C_∞v
803	GeCl⁺	Germanium monochloride cation
804	SiBr	Silicon monobromide	²Π	C_∞v
805	SiBr⁺	Silicon monobromide cation
806	NF	nitrogen fluoride	³Σ	C_∞v
807	NF	nitrogen fluoride	¹Σ	C_∞v
808	NF^-	nitrogen monofluorine anion	²Π	C_∞v
809	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
810	NCl	nitrogen monochloride	³Σ	C_∞v
811	NCl	nitrogen monochloride	¹Σ	C_∞v
812	NCl^-	nitrogen monochloride anion	²Π	C_∞v
813	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
814	PF	phosphorus monofluoride	³Σ	C_∞v
815	PF	phosphorus monofluoride	¹Δ	C_∞v
816	PF^-	phosphorus monofluoride anion	²Π	C_∞v
817	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
818	PCl	phosphorus chloride	³Σ	C_∞v
819	PCl	phosphorus chloride	¹Σ	C_∞v
820	PCl^-	phosphorus monochloride anion	²Π	C_∞v
821	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
822	AsF	Arsenic monofluoride	³Σ	C_∞v
823	AsF	Arsenic monofluoride	¹Δ	C_∞v
824	NBr	nitrogen monobromide	³Σ^-	C_∞v
825	AsCl	Arsenic monochloride	³Σ	C_∞v
826	PBr	Phosphorus monobromide
827	FO	Oxygen monofluoride	²Π	C_∞v
828	FO^-	flourine oxide anion	¹Σ	C_∞v
829	FO⁺	fluorine monoxide cation	³Σ	C_∞v
830	ClO	Monochlorine monoxide	²Π	C_∞v
831	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
832	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
833	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
834	SF	Monosulfur monofluoride	²Π	C_∞v
835	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
836	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
837	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
838	SCl	sulfur monochloride	²Π	C_∞v
839	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
840	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
841	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
842	BrO	Bromine monoxide	²Π	C_∞v
843	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
844	BrO⁺	Bromine monoxide cation
845	SeF	Selenium monofluoride	²Π	C_∞v
846	SBr	Sulfur monobromide radical
847	SBr⁺	Sulfur monobromide cation
848	SeCl	Selenium monochloride	²Π	C_∞v
849	SeBr	Selenium monobromide
850	BrCl	Bromine monochloride	¹Σ	C_∞v
851	F₂	Fluorine diatomic	¹Σ_g	D_∞h
852	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
853	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
854	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
855	ClF⁺	clorine monofluoride cation	²Π	C_∞v
856	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
857	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
858	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
859	BrF	Bromine monofluoride	¹Σ	C_∞v
860	BrF^-	bromine fluoride anion	²Σ	C_∞v
861	BrF⁺	bromine fluoride cation	²Π	C_∞v
862	BrCl^-	bromine chloride anion	²Σ	C_∞v
863	BrCl⁺	bromine chloride cation	²Π	C_∞v
864	Br₂	Bromine diatomic	¹Σ_g	D_∞h
865	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
866	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
867	HCF	Fluoromethylene	¹A^'	C_s
868	HCF	Fluoromethylene	³A^"	C_s
869	HCCl	Chloromethylene	¹A^'	C_s
870	HCCl	Chloromethylene	³A^"	C_s
871	HSiF	fluorosilylene
872	HSiCl	Chlorosilylene
873	HSiBr	monobromosilylene
874	CHBr	bromomethylene	¹A^'	C_s
875	CHBr	bromomethylene	³A^"	C_s
876	HOF	Hypofluorous acid	¹A^'	C_s
877	DOCl	Hypochlorous acid-d	¹A^'	C_s
878	HOCl	hypochlorous acid	¹A^'	C_s
879	HOCl⁺	hypochlorous acid cation
880	HOBr	Hypobromous acid	¹A^'	C_s
881	HOBr⁺	Hypobromous acid cation	²A^"	C_s
882	F₂H⁺	Fluorine, protonated	¹A^'	C_s
883	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
884	ClFH⁺	Chlorine fluoride, F-protonated
885	FClH⁺	Chlorine fluoride, Cl-protonated
886	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
887	CH₂Br	bromomethyl radical	²A^'	C_s
888	CH₂Br	bromomethyl radical
889	CH₂F	fluoromethyl radical	²A	C_s
890	CH₂F⁺	fluoromethyl cation
891	CH₂Cl⁺	chloromethyl cation
892	CH₂Cl	chloromethyl radical	²A^'	C_s
893	CH₂Cl	chloromethyl radical	²B₁	C_2v
894	NH₂F	monofluoroamine	¹A^'	C_s
895	NH₂Cl	chloramine	¹A^'	C_s
896	CH₃F⁺	methyl fluoride cation
897	CD₃F	methylfluoride-d3	¹A₁	C_3v
898	CH₃F	Methyl fluoride	¹A₁	C_3v
899	CD₃Cl	methyl chloride d3	¹A₁	C_3v
900	CH₃Cl	Methyl chloride	¹A₁	C_3v
901	CH₃Cl⁺	Methyl chloride cation
902	SiH₃F	monofluorosilane	¹A₁	C_3v
903	SiH₃Cl	chlorosilane	¹A₁	C₁
904	CH₃Br	methyl bromide	¹A₁	C_3v
905	GeH₃F	monofluorogermane
906	GeH₃Cl	monochlorogermane
907	SiH₃Br	bromosilane	¹A₁	C_3v
908	NH₃Cl⁺	protonated monochloroammonia
909	CH₃ClH⁺	methyl chloride, protonated
910	NH₄Cl	Ammonium chloride
911	LiNe⁺	Lithium Neon cation
912	Ne₂	Neon diatomic	¹Σ_g	D_∞h
913	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
914	Ar₂	Argon diatomic	¹S_g	D_∞h
915	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
916	Li₃	Lithium trimer	²B₂	C_2v
917	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
918	C₃	carbon trimer	¹Σ_g	D_∞h
919	C₃	carbon trimer	¹A₁	C_2v
920	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
921	SiC₂	Silicon dicarbide
922	C₃H₃	cyclopropenyl radical	²A^'	C_s
923	C₃H₃	Propargyl radical	²B₁	C_s
924	C₃H₃^-	Propargyl anion	¹A^'	C_s
925	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
926	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
927	C₃H₄	cyclopropene	¹A₁	C_2v
928	CH₂CCH₂	allene	¹A₁	D_2d
929	CH₃CCH	propyne	¹A^'	C_3v
930	C₃H₅	Allyl radical	²A₂	C_2v
931	C₃H₅	Allyl radical	²A^"	C_s
932	C₃H₅⁺	Allyl cation	¹A₁	C_2v
933	CH₃CHCH	1-propenyl radical	²A^'	C_s
934	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
935	C₃H₆	Cyclopropane	¹A₁^'	D_3h
936	CH₂CHCH₃	Propene	¹A^'	C_s
937	C₃H₇	n-Propyl radical	²A^"	C₁
938	C₃H₇⁺	cyclopropane, protonated
939	CH₃CHCH₃	Isopropyl radical	²A	C₂
940	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
941	C₃H₈	Propane	¹A₁	C_2v
942	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
943	Si₃H₈	trisilane
944	LiCN	lithium cyanide	¹Σ	C*V LiCN
945	LiCN	lithium cyanide	¹A^'	C_s
946	LiCN	lithium cyanide	¹Σ	C*V LiNC
947	NaCN	Sodium Cyanide	¹Σ	C_∞v
948	NaCN	Sodium Cyanide	¹A	C_s
949	NaCN	Sodium Cyanide	¹Σ	C_∞v
950	KCN	Potassium cyanide	¹Σ	C_∞v
951	KCN	Potassium cyanide	¹Σ	C_∞v
952	KCN	Potassium cyanide	¹A^'	C_s
953	ZnCN	Zinc monocyanide	²Σ	C_∞v
954	ZnNC	Zinc isocyanide	²Σ	C_∞v
955	AlCN	Aluminum monocyanide
956	AlNC	Aluminum isocyanide
957	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
958	CNN	Diazocarbene
959	NCN	Cyanoimidogen	³Σ_g	D_∞h
960	NCN	Cyanoimidogen	¹Σ_g	D_∞h
961	N₃	azide radical	²Π_g	D_∞h
962	N₃^-	azide anion	¹Σ_G	D_∞h
963	N₃⁺	azide cation	³Σ_g	D_∞h
964	N₃⁺	azide cation	³Σ	C_∞v
965	HCCN	cyanomethylene	³A^"	C_s
966	HCCN	cyanomethylene	³Σ	C_∞v
967	HCCN	cyanomethylene
968	HN₃	hydrogen azide	¹A^'	C_s
969	HN₃⁺	Hydrazoic acid cation
970	HNCNH	diiminomethane	¹A	C₂
971	CH₂N₂	diazirine	¹A₁	C_2v
972	CH₂NN	diazomethane	¹A₁	C_2v
973	NH₂CN	cyanamide	¹A^'	C_s
974	NH₂CN	cyanamide	¹A₁	C_2v
975	HNNNH⁺	1,2-Triazadienium
976	NH₂NN⁺	hydrazoic acid, protonated
977	CH₃CN	Acetonitrile	¹A₁	C_3v
978	CH₃CN^-	acetonitrile anion	²E	C_3v
979	CH₃CN^-	acetonitrile anion	²A^'	C_s
980	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
981	CH₃NC	methyl isocyanide	¹A₁	C_3v
982	CHNCH₂	2H-Azirine
983	CHNHCH	1H-Azirine
984	H₂CCNH	Ethenimine
985	H₂CNCH	methyleneaminomethylene
986	HCCNH₂	Ethynamine
987	HCNCH₂⁺	2H-Azirine cation
988	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
989	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
990	NH₂CNH⁺	cyanamide, cn protonated
991	NH₃CN⁺	cyanamide, amine protonated
992	CH₂CHNH	vinylazine	²A^"	CS cis
993	CH₂CHNH	vinylazine	²A^"	CS trans
994	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
995	NHCHNH₂	aminomethanimine	¹A	C₁
996	C₂H₅N	Aziridine	¹A^'	C₁
997	CH₂CHNH₂	aminoethene	¹A	C₁
998	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
999	CH₃CHNH	ethanimine	¹A^'	CS NH up
1000	CH₃CHNH	ethanimine	¹A^'	CS NH down
1001	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1002	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1003	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1004	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1005	CH₃CH₂NH₂	Ethylamine
1006	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1007	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1008	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1009	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1010	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1011	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1012	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1013	Li₂S	dilithium sulfide	¹A₁	C_2v
1014	Na₂O	disodium monoxide	¹Σ_g	Linear
1015	Na₂O	disodium monoxide	¹A₁	C_2v
1016	Na₂S	Sodium sulfide
1017	Na₂S	Sodium sulfide
1018	LiO₂	Lithium dioxide
1019	NaO₂	Sodium superoxide
1020	CCO	Dicarbon monoxide	³Σ	C_∞v
1021	CCO	Dicarbon monoxide	¹Π	C_∞v
1022	CNO^-	fulminate	¹Σ	C_∞v
1023	NCO	isocyanato radical	²Π	C_∞v
1024	NCO^-	cyanate	¹Σ	C_∞v
1025	SCN	thiocyanato radical	²Π	C_∞v
1026	SCN^-	thiocyanide anion	¹Σ	C_∞v
1027	BO₂	Boron dioxide	²A^'	D_∞h
1028	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1029	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1030	N₂O	Nitrous oxide	¹Σ	C_∞v
1031	N₂O^-	Nitrous oxide anion	²A^'	C_s
1032	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1033	NNS	Nitrogen sulfide	¹Σ	C_∞v
1034	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1035	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1036	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1037	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1038	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1039	OCS	Carbonyl sulfide	¹Σ	C_∞v
1040	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1041	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1042	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1043	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1044	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1045	TiO₂	Titanium dioxide	¹A₁	C_2v
1046	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1047	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1048	OCSe	Carbonyl selenide	¹Σ	C_∞v
1049	SCSe	Carbon sulfide selenide
1050	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1051	CSe₂	Carbon diselenide	¹A₁	D_∞h
1052	NO₂	Nitrogen dioxide	²A₁	C_2v
1053	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1054	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1055	NSO	sulfinyl amidogen
1056	PO₂	Phosphorus dioxide	²A₁	C_2v
1057	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1058	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1059	SNO	Nitrogen oxide sulfide
1060	AsO₂	Aresenic dioxide	²A₁	C_2v
1061	O₃	Ozone	¹A₁	C_s
1062	O₃^-	Ozone anion	²B₁	C_2v
1063	O₃⁺	Ozone cation	²A₁	C_2v
1064	SO₂	Sulfur dioxide	¹A₁	C_2v
1065	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1066	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1067	SSO	Disulfur monoxide	¹A^'	C_s
1068	S₃	Sulfur trimer	¹A₁	C_2v
1069	S₃	Sulfur trimer
1070	S₃^-	Sulfur trimer anion	²B₁	C_2v
1071	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1072	SeO₂	Selenium dioxide	¹A₁	C_2v
1073	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1074	HCCO	ketenyl radical	²Π	C_∞v
1075	HCCO	ketenyl radical	²A^"	C_s
1076	HCNO	fulminic acid	¹Σ	C_∞v
1077	HCNO	fulminic acid	¹A^'	C_s
1078	HNCO	Isocyanic acid	¹A^'	C_s
1079	HOCN	cyanic acid	¹A^'	C_s
1080	HNCS	Isothiocyanic acid
1081	HSCN	thiocyanic acid	¹A^'	C_s
1082	HCO₂^-	formate anion	¹A₁	C_2v
1083	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1084	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1085	HCOO	formate neutral radical	²A^'	C_s
1086	HOCO	Hydrocarboxyl radical	¹A^'	cis
1087	HOCO	Hydrocarboxyl radical	¹A^'	trans
1088	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1089	HNO₂	Nitrous acid	¹A^'	C_s
1090	HNO₂⁺	nitrous acid cation	²A^'	C_s
1091	O₃H⁺	protonated ozone	¹A^'	C_s
1092	O₃H⁺	protonated ozone
1093	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1094	C₂H₂O	Oxirene	¹A₁	C_2v
1095	CH₂CO	Ketene	¹A₁	C_2v
1096	CH₂CO⁺	Ketene cation	²B₁	C_2v
1097	HCCOH	ethynol	¹A^'	C_s
1098	CH₂CS	Thioketene
1099	Be(OH)₂	Beryllium hydroxide
1100	Be(OH)₂	Beryllium hydroxide
1101	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1102	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1103	NH₂NO	Nitrosamide	¹A	C₁
1104	CH₂O₂	Dioxirane	¹A₁	C_2v
1105	H₂COO	Dioxymethyl radical	²A^'	C_s
1106	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1107	HCOOH	Formic acid	¹A^'	C_s
1108	HCOOH	Formic acid
1109	H₂O₃	Hydrogen trioxide	¹A	C₂
1110	HSSSH	trisulfane	¹A	C₂
1111	HSSSH	trisulfane	¹A^'	C_s
1112	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1113	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1114	BH₃CO	Borane carbonyl	¹A₁	C_3v
1115	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1116	CH₂CHO	Vinyloxy radical	²A^"	C_s
1117	CH₂COH⁺	ketene, protonated
1118	CH₃CO	Acetyl radical	²A^'	C_s
1119	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1120	CH₂NOH	formaldoxime	¹A^'	C_s
1121	CH₃NO	nitrosomethane	¹A^'	C_s
1122	CHONH₂	formamide	¹A^'	Planar
1123	CHONH₂	formamide	¹A	Non-Planar
1124	CNOH₃	1,2-oxaziridine	¹A	C₁
1125	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1126	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1127	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1128	CHSNH₂	thioformamide
1129	NHCHSH	Methanimidothioic acid
1130	CH₂OOH	CH2OOH radical	²A	C₁
1131	CH₃OO	methylperoxy radical	²A^"	C_s
1132	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1133	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1134	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1135	C₂H₄O⁺	ethylene oxide cation
1136	CH₂CHOH	ethenol	¹A^'	C_s
1137	CH₃CHO	Acetaldehyde	¹A^'	C_s
1138	CH₃CHO⁺	acetaldehyde cation
1139	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1140	C₂H₄S	Thiirane	¹A₁	C_2v
1141	CH₂CHSH	Ethenethiol
1142	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1143	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1144	NH₂CHOH⁺	Formamide, O-protonated
1145	CH₂(OH)₂	methanediol	¹A	C₂
1146	CH₃OOH	Methyl peroxide	¹A	C₁
1147	CH₃SSH	Hydrogen methyl disulfide
1148	HSCH₂SH	Methanedithiol
1149	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1150	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1151	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1152	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1153	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1154	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1155	CH₃OCH₂	methoxymethyl radical	²A	C₁
1156	NH₂CH₂OH	aminomethanol
1157	CH₃CH₂OH	Ethanol	¹A^'	C_s
1158	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1159	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1160	CH₃CH₂SH	ethanethiol	¹A	C₁
1161	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1162	CH₃SCH₃⁺	dimethyl sulfide cation
1163	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1164	CuF₂	Copper difluoride	²Π_g	D_∞h
1165	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1166	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1167	FCN	Cyanogen fluoride	¹Σ	C_∞v
1168	ClCN	chlorocyanogen	¹Σ	C_∞v
1169	BrCN	Cyanogen bromide	¹Σ	C_∞v
1170	FBO	Boron monofluoride monoxide
1171	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1172	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1173	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1174	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1175	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1176	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1177	BeBr₂	Beryllium bromide
1178	CaBr₂	Calcium dibromide
1179	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1180	FCO	Carbonyl fluoride	²A^'	C_s
1181	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1182	ClCO	carbonyl monochloride	²A^'	C_s
1183	BF₂	Boron difluoride radical	²A₁	C_2v
1184	FNO	Nitrosyl fluoride	¹A^'	C_s
1185	ClNO	Nitrosyl chloride	¹A^'	C_s
1186	FNS	Thionitrosyl fluoride	¹A^'	C_s
1187	FSN	Thiazyl fluoride	¹A^'	C_s
1188	OPCl	Phosphorus oxychloride
1189	BrNO	Nitrosyl bromide	¹A^'	C_s
1190	CF₂	Difluoromethylene	¹A₁	D_∞h
1191	CF₂	Difluoromethylene	³B₁	C_2v
1192	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1193	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1194	CFCl	chlorofluoromethylene	¹A^'	C_s
1195	SiF₂	Silicon difluoride	¹A₁	C_2v
1196	SiF₂	Silicon difluoride	³B₁	C_2v
1197	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1198	CCl₂	dichloromethylene	¹A₁	C_2v
1199	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1200	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1201	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1202	GeF₂	Germanium difluoride	¹A₁	C_2v
1203	GeCl₂	Germanium dichloride	¹A₁	C_2v
1204	CBr₂	dibromomethylene	¹A₁	C_2v
1205	CBr₂	dibromomethylene	³B₁	C_2v
1206	FOO	Dioxygen monofluoride radical	²A^"	C_s
1207	FOO⁺	Fluorine dioxide cation
1208	ClOO	chloroperoxy radical	²A^"	C_s
1209	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1210	OClO	Chlorine dioxide	²B₁	D_∞h
1211	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1212	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1213	ClSO	Sulfur chloride oxide	²A^"	C_s
1214	BrOO	Bromine dioxide
1215	OBrO	Bromine dioxide radical	²B₁	C_2v
1216	NF₂	Difluoroamino radical	²B₁	C_2v
1217	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1218	PF₂	Phosphorus difluoride
1219	PF₂⁺	Phosphorus difluoride cation
1220	FClO	chlorosyl fluoride	¹A^'	C_s
1221	F₂O	Difluorine monoxide	¹A₁	C_2v
1222	ClOF	Chlorine hypofluorite	¹A^'	C_s
1223	SF₂	sulfur difluoride	¹A₁	C_2v
1224	SF₂^-	sulfur difluoride anion	²A^'	C_s
1225	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1226	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1227	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1228	SCl₂	Sulfur dichloride	¹A₁	C_2v
1229	SeF₂	Selenium difluoride
1230	BrOCl	Bromine hypochlorite	¹A^'	C_s
1231	SeCl₂	Selenium Dichloride
1232	SBr₂	Sulfur dibromide
1233	SeBr₂	Selenium dibromide
1234	BrOBr	Bromine oxide	¹A₁	C_2v
1235	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1236	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1237	Br₃^-	tribromide anion
1238	SFCl	Sulfur chloride fluoride
1239	HCCF	Fluoroacetylene	¹Σ	C_∞v
1240	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1241	HCCCl	Chloroacetylene	¹Σ	C_∞v
1242	HCCBr	bromoacetylene	¹Σ	C_∞v
1243	HFCO	formyl fluoride	¹A^'	C_s
1244	HFCO⁺	formyl fluoride cation	²A^'	C_s
1245	COHCl	Formyl chloride	¹A^'	C_s
1246	COHBr	Formyl bromide	¹A^'	C_s
1247	BHF₂	Difluoroborane	¹A₁	C_2v
1248	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1249	CHCl₂	dichloromethyl radical	²B₁	C_2v
1250	CHCl₂	dichloromethyl radical	²A^'	C_s
1251	CHF₂	difluoromethyl radical	²A	C_s
1252	CHF₂⁺	difluoromethyl cation
1253	CHFCl	Chlorofluoromethyl radical
1254	CHFCl⁺	Chlorofluoromethyl cation
1255	CHCl₂⁺	dichloromethyl cation
1256	CHBr₂	dibromomethyl radical
1257	HOClO	Chlorous acid	¹A	C₁
1258	NHF₂	difluoramine
1259	NHCl₂	dichloroamine
1260	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1261	CH₂FCl	fluorochloromethane	¹A^'	C_s
1262	SiH₂F₂	difluorosilane
1263	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1264	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1265	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1266	CH₂Br₂	dibromomethane	¹A₁	C_2v
1267	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1268	CH₃MgBr	Methyl Magnesium Bromide
1269	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1270	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1271	C₂H₃Br	vinyl bromide	¹A^'	C_s
1272	CH₂FOH	fluoromethanol
1273	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1274	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1275	CHClCH₃	1-chloroethyl radical	²A	C₁
1276	C₂H₅F	fluoroethane	¹A^'	C_s
1277	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1278	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1279	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1280	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1281	C₄	Carbon tetramer	³Σ_g	D_∞h
1282	C₄	Carbon tetramer
1283	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1284	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1285	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1286	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1287	C₄H₄	cyclobutadiene	¹A_g	D_2h
1288	C₄H₄	Tetrahedrane
1289	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1290	C₄H₆	1-Methylcyclopropene	¹A	C₁
1291	C₄H₆	Cyclobutene	¹A₁	C_2v
1292	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1293	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1294	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1295	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1296	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1297	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1298	C₄H₈	methylcyclopropane	¹A^'	C_s
1299	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1300	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1301	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1302	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1303	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1304	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1305	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1306	Li₃N	trilithium nitride	¹A^'	D_3h
1307	Li₃N	trilithium nitride	¹A₁	C_3v
1308	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1309	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1310	P₄	Phosphorus tetramer	¹A₁	T_d
1311	As₄	Arsenic tetramer	¹A₁	T_d
1312	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1313	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1314	H₂CNCN	cyanamide, methylene
1315	HNCCNH	Ethenediimine
1316	C₃H₃N	acrylonitrile	¹A^'	C_s
1317	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1318	CH₃N₃	methyl azide	¹A^'	C_s
1319	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1320	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1321	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1322	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1323	CH₅N₃	Guanidine	¹A	C₁
1324	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1325	H₂NCHCHNH₂	diaminoethylene
1326	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1327	CH₆N₃⁺	guanidinium	¹A₁	D₃
1328	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1329	CH₇N₃	triaminomethane
1330	C₄H₈	cyclobutane	¹A₁	D_2d
1331	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1332	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1333	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1334	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1335	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1336	N(SiH₃)₃	trisilylamine
1337	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1338	(CH₃)₃NH⁺	protonated trimethyl amine
1339	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1340	K₂O₂	dipotassium dioxide
1341	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1342	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1343	ONNO	NO dimer	¹A_g	trans C2H
1344	ONNO	NO dimer	¹A₁	cis C2V
1345	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1346	CO₃^--	carbonate	¹A₁^'	D_3h
1347	CS₃^--	Carbonotrithioate
1348	NO₃	Nitrogen trioxide	²B₂	one long, two short
1349	NO₃^-	nitrate anion	¹A₁^'	D_3h
1350	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1351	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1352	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1353	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1354	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1355	SO₃^--	Sulfate dianion
1356	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1357	SeO₃	selenium trioxide	¹A₁^'	D_3h
1358	S₄	Sulfur tetramer
1359	S₄	Sulfur tetramer
1360	S₄	Sulfur tetramer
1361	HCO₃^-	bicarbonate anion
1362	HNO₃	Nitric acid	¹A^'	C_s
1363	HSO₃	Hydroxysulfonyl radical	²A	C₁
1364	NH₂NO₂	nitramide	¹A^'	C_s
1365	C₃H₂O	Propadienal
1366	C₃H₂O	Propadienal
1367	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1368	H₂CO₃	Carbonic acid	¹A₁	C_2v
1369	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1370	H₂SO₃	Sulfurous acid	¹A^'	C_s
1371	CH₃NCO	methylisocyante
1372	HOCH₂CN	cyanomethanol
1373	CH₃COO^-	acetate anion	¹A^'	eclipsed
1374	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1375	CH₃ONO	Methyl nitrite	¹A^'	C₁
1376	NH₂COOH	Carbamic acid	¹A^'	C_s
1377	NH₂COOH	Carbamic acid	¹A	C₁
1378	H₃BO₃	Boric acid	¹A^'	C_3h
1379	H₃AlO₃	Aluminum hydroxide
1380	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1381	C₃H₄O	allenol	¹A^'	C_s
1382	CH₂CHCHO	Acrolein	¹A^'	C_s
1383	CH₂CHCHO	Acrolein
1384	NH₂CONH₂	Urea	¹A	C₂
1385	NH₂CONH₂	Urea	¹A₁	C_2v
1386	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1387	CH₃COOH	Acetic acid	¹A^'	C_s
1388	CH₃OCHO	methyl formate	¹A^'	C_s
1389	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1390	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1391	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1392	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1393	CH₂C(OH)NH₂	1-amino vinyl alchohol
1394	CH₃C(OH)=NH	Ethaninidic acid
1395	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1396	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1397	CH₃CONH₂	Acetamide	¹A^'	C₁
1398	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1399	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1400	CH₃CSNH₂	Ethanethioamide
1401	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1402	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1403	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1404	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1405	C₃H₅OH	Cyclopropanol	¹A	C₁
1406	C₃H₆O	2-Propen-1-ol	¹A	C₁
1407	C₃H₆O	Acetone enol	¹A^'	C_s
1408	C₃H₆O	Oxetane	¹A₁	C_2v
1409	C₃H₆O	Oxetane	¹A^'	C_s
1410	CH₃CH₂CHO	Propanal	¹A^'	C_s
1411	CH₃COCH₃	Acetone	¹A₁	C_2v
1412	CH₃COCH₃^-	acetone anion	²A^'	C_s
1413	C₃H₆S	Thietane	¹A^'	C_s
1414	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1415	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1416	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1417	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1418	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1419	C₃H₇OH	1-Propanol	¹A^'	C_s
1420	C₃H₇OH	1-Propanol
1421	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1422	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1423	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1424	Li₂F₂	Lithium fluoride dimer
1425	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1426	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1427	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1428	FNO₂	Nitryl fluoride	¹A₁	C_2v
1429	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1430	ClNO₂	Nitryl chloride	¹A₁	C_2v
1431	ClONO	chlorine nitrite	¹A^'	CS cis
1432	BrONO	Bromine nitrite	¹A^'	CS trans
1433	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1434	CF₂O	Carbonic difluoride	¹A₁	C_2v
1435	CF₂O⁺	Carbonic difluoride cation
1436	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1437	CCl₂O	Phosgene	¹A₁	C_2v
1438	Cl₂CS	Thiophosgene	¹A₁	C_2v
1439	COBr₂	Carbonic dibromide	¹A₁	C_2v
1440	BF₃	Borane, trifluoro-	¹A^'	D_3h
1441	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1442	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1443	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1444	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1445	BF₃⁺	boron trifluoride cation
1446	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1447	BClF₂	Chlorodifluoroborane
1448	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1449	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1450	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1451	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1452	BCl₃⁺	Boron Trichloride cation
1453	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1454	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1455	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1456	BBr₃	Boron tribromide	¹A₁^'	D_3h
1457	ClO₃^-	chlorate anion	¹A₁	C_3v
1458	CF₃	Trifluoromethyl radical	²A₁	C_3v
1459	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1460	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1461	CF₂Cl	difluorochloromethyl radical
1462	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1463	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1464	CFCl₂	dichlorofluoromethyl radical
1465	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1466	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1467	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1468	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1469	CBr₃	tribromomethyl radical
1470	FOOF	Perfluoroperoxide	¹A	C₂
1471	ClO₂F	Chloryl fluoride	¹A^'	C_s
1472	F₂SO	Thionyl Fluoride	¹A^'	C_s
1473	ClOOCl	Dichlorine dioxide	¹A	C₂
1474	FSSF	Difluorodisulfane	¹A	C₂
1475	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1476	SOCl₂	thionyl chloride	¹A^'	C_s
1477	SSCl₂	Thiothionyl chloride
1478	SeOCl₂	selenium oxychloride	¹A^'	C_s
1479	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1480	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1481	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1482	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1483	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1484	NCl₃	nitrogen trichloride	¹A₁	C_3v
1485	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1486	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1487	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1488	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1489	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1490	ClSSCl	Disulfur dichloride	¹A	C₂
1491	SF₃	Sulfur trifluoride	²A^'	C_s
1492	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1493	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1494	BrF₃	Bromine trifluoride	¹A₁	C_2v
1495	HClO₃	Chloric Acid	¹A^'	C_s
1496	HClO₃	Chloric Acid	¹A	C₁
1497	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1498	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1499	SiHF₃	trifluorosilane
1500	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1501	CDCl₃	trichloromethane-d	¹A₁	C_3v
1502	CHCl₃	Chloroform	¹A₁	C_3v
1503	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1504	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1505	CHFClBr	fluorochlorobromomethane	¹A	C₁
1506	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1507	CHBr₂F	dibromofluoromethane
1508	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1509	CHBr₃	bromoform	¹A₁	C_3v
1510	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1511	AsF₃H⁺	Arsenic trifluoride, protonated
1512	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1513	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1514	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1515	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1516	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1517	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1518	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1519	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1520	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1521	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1522	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1523	CH₃COF	Acetyl fluoride	¹A^'	NULL
1524	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1525	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1526	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1527	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1528	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1529	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1530	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1531	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1532	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1533	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1534	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1535	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1536	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1537	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1538	CH₂CHCH₂F	Allyl Fluoride
1539	CH₂CHCH₂F	Allyl Fluoride
1540	CH₃CHCHF	trans-1-Fluoro-1-propene
1541	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1542	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1543	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1544	CH₂FCH₂OH	2-fluoroethanol
1545	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1546	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1547	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1548	CH₂FCH₂CH₃	1-Fluoropropane
1549	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1550	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1551	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1552	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1553	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1554	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1555	B₅H₉	pentaborane9
1556	C₅H₄	pentatetraene
1557	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1558	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1559	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1560	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1561	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1562	C₅H₆	Propellane	¹A₁	D_3h
1563	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1564	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1565	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1566	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1567	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1568	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1569	C₅H₈	1,4-Pentadiene	¹A	C₂
1570	C₅H₈	1-pentyne	¹A^'	C_s
1571	C₅H₈	Bicyclo[1.1.1]pentane
1572	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1573	C₅H₈	Cyclopentene	¹A^'	C_s
1574	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1575	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1576	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1577	C₅H₁₀	Cyclopentane	¹A	C₁
1578	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1579	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1580	C₅H₁₂	Pentane	¹A₁	C_2v
1581	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1582	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1583	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1584	C₃H₂N₂	Malononitrile	¹A₁	C_s
1585	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1586	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1587	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1588	C₄H₄N	pyrrolide radical	²A₂	C_2v
1589	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1590	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1591	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1592	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1593	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1594	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1595	C₄H₅N	Pyrrole	¹A₁	C_2v
1596	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1597	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1598	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1599	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1600	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1601	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1602	C₅H₈	Spiropentane	¹A₁	D_2d
1603	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1604	C₄H₉N	Pyrrolidine	¹A^'	C_s
1605	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1606	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1607	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1608	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1609	B₂O₃	diboron trioxide
1610	B₂O₃	diboron trioxide
1611	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1612	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1613	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1614	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1615	PO₄^---	phosphate	¹A₁	T_d
1616	SO₄^--	sulfate	¹A₁	T_d
1617	HOONO₂	peroxy nitric acid	¹A	C₁
1618	HSO₄^-	bisulfate anion	¹A^'	C_s
1619	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1620	CHOCOOH	oxo acetic acid	¹A^'	C_s
1621	CHOOCHO	diformyl ether
1622	H₂SO₄	Sulfuric acid	¹A	C₁
1623	H₂SeO₄	Selenic acid	¹A	C₂
1624	C₃H₃NO	Isoxazole	¹A^'	C_s
1625	C₃H₃NO	Oxazole	¹A^'	C_s
1626	C₃H₃NS	Thiazole
1627	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1628	H₃PO₄	Phosphoric Acid	¹A	C₃
1629	C₄H₄O	Furan	¹A₁	C₂
1630	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1631	C₄H₄S	Thiophene	¹A₁	C_2v
1632	C₄H₄Se	selenophene
1633	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1634	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1635	C₃H₄O₂	propanedial	¹A	C₁
1636	C₃H₄O₂	propenalol	¹A^'	C_s
1637	HOCHCCHOH	allenediol	¹A	C₂
1638	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1639	C₂H₄O₃	trioxolane124	¹A	C₂
1640	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1641	CH₂CHCONH₂	Acrylamide	¹A	C_s
1642	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1643	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1644	H₂NCH₂COOH	Glycine	¹A^'	C_s
1645	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1646	C₄H₆O	cis-2-butenal	¹A	C_s
1647	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1648	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1649	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1650	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1651	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1652	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1653	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1654	CH₂CHSCHCH₂	Divinyl sulfide
1655	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1656	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1657	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1658	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1659	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1660	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1661	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1662	C₃H₇NO	dimethylformamide	¹A^'	C_s
1663	C₄H₈O	Cyclobutanol	¹A^'	C₁
1664	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1665	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1666	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1667	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1668	C₄H₁₀O	1-Butanol	¹A^'	C_s
1669	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1670	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1671	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1672	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1673	C₄H₉SH	1-Butanethiol
1674	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1675	FNO₃	Fluorine nitrate	¹A^'	C_s
1676	ClONO₂	Chlorine nitrate	¹A^'	C_s
1677	BrONO₂	Bromine nitrate	¹A^'	C_s
1678	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1679	ClO₄^-	perchlorate anion	¹A₁	T_d
1680	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1681	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1682	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1683	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1684	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1685	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1686	CF₄	Carbon tetrafluoride	¹A₁	T_d
1687	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1688	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1689	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1690	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1691	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1692	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1693	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1694	CCl₄	Carbon tetrachloride	¹A₁	T_d
1695	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1696	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1697	CBrCl₂F	bromodichlorofluoromethane
1698	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1699	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1700	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1701	CBr₂ClF	dibromochlorofluoromethane
1702	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1703	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1704	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1705	CBr₄	Carbon tetrabromide	¹A₁	T_d
1706	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1707	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1708	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1709	SeF₄	Selenium tetrafluoride
1710	SCl₄	Sulfur tetrachloride
1711	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1712	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1713	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1714	HClO₄	perchloric acid	¹A	C_s
1715	HSO₃F	Fluorosulfonic acid	¹A	C₁
1716	CF₃OH	trifluoromethanol	¹A^'	C_s
1717	CH₂ClCCCl	1,3-dichloropropyne
1718	CHCl₂CCH	3,3-dichloropropyne
1719	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1720	CHCl₂CHO	dichloroacetaldehyde
1721	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1722	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1723	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1724	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1725	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1726	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1727	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1728	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1729	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1730	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1731	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1732	CH₂FCH₂CH₂F	1,3-difluoropropane
1733	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1734	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1735	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1736	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1737	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1738	C₂H₂N₂O	Furazan
1739	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1740	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1741	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1742	C₆H₄	Benzyne	¹A₁	C_2v
1743	C₆H₅	phenyl	²A₁	C_2v
1744	C₆H₅^-	phenyl anion	¹A₁	C_2v
1745	C₆H₆	Prismane
1746	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1747	C₆H₆	Benzene	¹A_1g	D_6h
1748	C₆H₆	Benzvalene	¹A₁	C_2v
1749	C₆H₆	Dewar Benzene
1750	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1751	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1752	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1753	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1754	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1755	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1756	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1757	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1758	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1759	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1760	C₆H₁₀	cyclohexene	¹A	C₂
1761	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1762	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1763	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1764	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1765	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1766	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1767	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1768	C₆H₁₂	Cyclohexane	¹A	twist boat
1769	C₆H₁₂	hex-1-ene	¹A^'	C_s
1770	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1771	C₆H₁₄	Hexane	¹A_g	C_2h
1772	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1773	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1774	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1775	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1776	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1777	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1778	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1779	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1780	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1781	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1782	C₅H₅N	Pyridine	¹A₁	C_2v
1783	B₃N₃H₆	borazine	¹A₁^'	D_3h
1784	C₆H₆	Fulvene	¹A₁	C_2v
1785	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1786	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1787	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1788	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1789	C₂O₄^--	oxalate anion	¹A₁	D_2d
1790	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1791	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1792	C₃H₂O₃	vinylene carbonate
1793	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1794	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1795	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1796	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1797	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1798	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1799	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1800	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1801	C₅H₆O	2H-Pyran
1802	C₅H₆O	2-methylfuran	¹A^'	C_s
1803	C₅H₆O	3-Methylfuran	¹A^'	C_s
1804	C₅H₆O	Pentadienal
1805	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1806	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1807	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1808	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1809	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1810	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1811	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1812	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1813	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1814	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1815	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1816	C₃H₇ONO	Propyl nitrite	¹A	C₁
1817	C₅H₈O	Cyclopentanone	¹A	C₂
1818	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1819	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1820	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1821	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1822	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1823	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1824	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1825	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1826	C₅H₁₀O	Pentanal	¹A^'	C₁
1827	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1828	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1829	C₄F₂	difluorobutadiyne
1830	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1831	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1832	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1833	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1834	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1835	C₂ClF₃	Ethene, chlorotrifluoro-
1836	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1837	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1838	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1839	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1840	C₂Br₄	tetrabromoethene
1841	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1842	SiF₅^-	silicon pentafluoride anion
1843	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1844	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1845	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1846	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1847	SF₅	Sulfur pentafluoride	²A₁	C_4v
1848	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1849	BrF₅	bromine pentafluoride	¹A₁	C_4v
1850	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1851	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1852	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1853	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1854	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1855	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1856	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1857	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1858	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1859	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1860	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1861	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1862	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1863	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1864	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1865	C₄H₈O₂	Butanoic acid	¹A	C₁
1866	C₆H₅CH₂	benzyl radical	²B₁	C_s
1867	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1868	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1869	C₇H₈	Norbornadiene	¹A₁	C_2v
1870	C₇H₁₄	cycloheptane	¹A	C₂
1871	C₇H₁₆	2-methylhexane	¹A	C₁
1872	C₇H₁₆	heptane	¹A₁	C_2v
1873	CH(CN)₃	tricyanomethane
1874	HN=C=C(CN)₂	Dicyanoketenimine
1875	C₆H₁₅N	triethylamine	¹A	C₃
1876	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1877	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1878	C₅H₄O₂	furfural	¹A^'	OCCO cis
1879	C₅H₄O₂	furfural	¹A^'	OCCO trans
1880	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1881	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1882	C₅H₈O₂	Acetylacetone	¹A	C₂
1883	C₇H₁₀	Norbornene
1884	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1885	C₆H₁₂O	Oxepane
1886	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1887	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1888	F₂CCCF₂	tetrafluoroallene
1889	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1890	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1891	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1892	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1893	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1894	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1895	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1896	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1897	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1898	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1899	C₈H₆	Calicene	¹A₁	C_2v
1900	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1901	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1902	C₈H₆	Pentalene	¹A_g	C_2h
1903	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1904	C₈H₈	cubane	¹A_1G	O_h
1905	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1906	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1907	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1908	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1909	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1910	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1911	S₄N₄	Tetrasulfur tetranitride
1912	S₈	Octasulfur	¹A₁	D_4d
1913	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1914	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1915	C₅H₉NO₂	Proline	¹A	C₁
1916	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1917	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1918	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1919	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1920	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1921	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1922	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1923	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1924	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1925	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1926	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1927	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1928	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1929	C₆H₄Cl₂	1,4-dichlorobenzene
1930	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1931	C₉H₈	Indene	¹A^'	C_s
1932	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1933	C₉H₂₀	Nonane	¹A₁	C_2v
1934	C(CN)₄	tetracyanomethane	¹A₁	T_d
1935	C₅H₄N₄	purine	¹A	C_s
1936	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1937	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
1938	C₆H₅COOH	benzoic acid	¹A^'	C_s
1939	CH₃COC₆H₅	acetophenone	¹A	C₁
1940	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1941	C₃F₆	hexafluoropropene
1942	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1943	C₈H₁₈O	1-Octanol
1944	C₁₀H₈	Azulene	¹A₁	C_2v
1945	C₁₀H₈	naphthalene	¹A_g	D_2h
1946	C₁₀H₁₀	bullvalene
1947	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1948	C₁₀H₂₂	Decane	¹A_G	C_2h
1949	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1950	C₄F₆	perfluorobutadiene	¹A	C₂
1951	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1952	C₃F₈	perfluoropropane	¹A₁	C_2v
1953	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1954	C₁₂H₈	biphenylene	¹A_g	D_2h
1955	C₁₂H₁₀	Heptalene	¹A	C₂
1956	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1957	S₂F₁₀	disulphur decafluoride
1958	C₁₄H₁₄	Bibenzyl	¹A	C₂
1959	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1960	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1961	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1962	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1963	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	Cu₂	Copper diatomic	cu2
33	Si₂	Silicon diatomic	si2
34	TiN	Titanium mononitride	tin
35	SbN	Antimony nitride	sbn
36	LiO^-	lithium oxide anion	lio-
37	NaO^-	sodium oxide anion	nao-
38	CuO	Copper Monoxide	cuo
39	MgO^-	magnesium oxide anion	mgo-
40	CSe⁺	Carbon monoselenide cation	cse+
41	TeO	Tellurium monoxide	teo
42	Te₂	Tellurium diatomic	te2
43	H₂ONH₃	Water Ammonia Dimer	h2onh3
44	LiI	Lithium Iodide	lii
45	NaI	Sodium Iodide	nai
46	KI	Potassium Iodide	ki
47	ZnF^-	Zinc monofluoride anion	znf-
48	ZnF⁺	Zinc monofluoride cation	znf+
49	AlI	Aluminum monoiodide	ali
50	SbF	Antimony monofluoride	sbf
51	SbCl	Antimony monochloride	sbcl
52	IO	Iodine monoxide	io
53	ClF^-	clorine monofluoride anion	clf-
54	IF	Iodine monofluoride	if
55	ICl	Iodine monochloride	icl
56	IBr	Iodine monobromide	ibr
57	I₂	Iodine diatomic	i2
58	I₂⁺	Iodine diatomic cation	i2+
59	HOI	Hypoiodous acid	hoi
60	FHF	Hydrogen difluoride	fhf
61	H₂F₂	Hydrogen fluoride dimer	h2f2
62	CH₃I	methyl iodide	ch3i
63	SiH₃I	Silyl Iodide	sih3i
64	CuCN	Copper cyanide	cucn
65	HCNN	diazomethyl radical	hcnn
66	NH₂BHNH₂	diaminoborane	nh2bhnh2
67	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
68	SCTe	Carbon sulfide Telluride	scte
69	TeO₂	Tellurium Dioxide	teo2
70	CS₂H⁺	Carbon disulfide, protonated	cs2h+
71	HNNO	nitrosoazane	hnno
72	CH₃CO^-	Acetyl anion	ch3co-
73	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
74	H₂OH₂CO	water formaldehyde dimer	h2oh2co
75	CH₃OHH₂O	methanol water dimer	ch3ohh2o
76	H₂OCH₃OH	water methanol dimer	h2och3oh
77	ICN	Cyanogen iodide	icn
78	INO	Nitrosyl iodide	ino
79	ClS₂	Sulfur chloride	cls2
80	I₃^-	triiodide	i3-
81	CH₂FI	fluoroiodomethane	ch2fi
82	CH₂ClI	chloroiodomethane	ch2cli
83	CH₂BrI	bromoiodomethane	ch2bri
84	CH₂I₂	Diiodomethane	ch2i2
85	CH₂CHF⁺	fluoroethene cation	ch2chf+
86	C₂H₃I	Vinyl iodide	c2h3i
87	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
88	C₂H₅I	Ethyl iodide	c2h5i
89	XeF₂	Xenon difluoride	xef2
90	CH₃CCCH₃	2-Butyne	c503173
91	B(CH₃)₃	trimethylborane	bme3
92	Al(CH₃)₃	trimethyl aluminum	tma
93	C(CH₃)₃	Tert-butyl radical	tbutyl
94	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
95	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
96	SiH(CH₃)₃	trimethylsilane	trimsi
97	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
98	C₃H₇N	Azetidine	azet
99	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
100	Li₂O₂	dilithium dioxide	li2o2
101	Na₂O₂	disodium dioxide	na2o2
102	CO₃	Carbon trioxide	co3
103	TeO₃	Tellurium trioxide	teo3
104	C₂H₂CO	cyclopropenone	c2h2co
105	HCCCHO	2-propynal	hcccho
106	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
107	H₂CS₃	thiocarbonic acid	h2cs3
108	C₂H₃NO	Nitrosoethylene	c2h3no
109	C₃H₄O	2-Propyn-1-ol	c107197
110	C₃H₄O	Cyclopropanone	cpone
111	C₃H₄O	Methylketene	c6004440
112	NH₂CONH₂⁺	Urea cation	urea+
113	NH₂CSNH₂	Thiourea	thiourea
114	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
115	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
116	HCOOHH₂O	Formic acid water dimer	hcoohh2o
117	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
118	C₃H₆O	Propylene oxide	prox
119	C₃H₆S	Thiirane, methyl-	methiirane
120	C₂H₆O₂	1,2-Ethanediol	ethdiol
121	CH₃SOCH₃	Dimethyl sulfoxide	dmso
122	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
123	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
124	C₃H₇SH	1-Propanethiol	prsh
125	CH₃CHSHCH₃	2-Propanethiol	isoprsh
126	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
127	Na₂F₂	Sodium Fluoride Dimer	na2f2
128	Na₂Cl₂	Disodium dichloride	na2cl2
129	N₂F₂	(Z)-Difluorodiazene	n2f2_z
130	AlBr₃	Aluminum Bromide	albr3
131	ClO₃	Chlorine trioxide	clo3
132	BrO₃^-	Bromate anion	bro3-
133	CCl₃	Trichloromethyl radical	ccl3
134	SbF₃	Antimony Trifluoride	sbf3
135	SbCl₃	Antimony Trichloride	sbcl3
136	AsBr₃	Arsenic tribromide	asbr3
137	NI₃	Nitrogen triiodide	ni3
138	PI₃	Phosphorus triiodide	pi3
139	IF₃	iodone trifluoride	if3
140	CHF₂I	difluoroiodomethane	chf2i
141	CHFClI	fluorochloroiodomethane	chfcli
142	CHCl₂I	dichloroiodomethane	chcl2i
143	CHI₃	Iodoform	chi3
144	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
145	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
146	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
147	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
148	CH₂CFCH₃	2-fluoropropene	2fpro
149	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
150	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
151	C₅H₆	3-Penten-1-yne, (E)-	c2004695
152	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
153	C₅H₇	1,3-pentadienyl radical	pdyl
154	C₅H₈	2,3-Pentadiene	c591968
155	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
156	C₅H₁₀	2-Pentene, (E)-	c646048
157	C₅H₁₀	2-Pentene, (Z)-	c627203
158	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
159	C₅H₁₂	Butane, 2-methyl-	buta2
160	C₂H₃N₃	1H-1,2,4-Triazole	c288880
161	C₄H₅N	(E)-2-Butenenitrile	c627269
162	C₄H₅N	(Z)-2-Butenenitrile	c1190767
163	C₄H₅N	2H-pyrrole	pyrrole2
164	C₄H₅N	3H-pyrrole	pyrrole3
165	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
166	C₃H₆N₂	3-Aminopropionitrile	c151188
167	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
168	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
169	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
170	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
171	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
172	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
173	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
174	C₄H₄O⁺	Furan cation	furan+
175	C₃H₄O₂	2-Propenoic acid	propenoic2
176	CH₅N₃S	Hydrazinecarbothioamide	c79196
177	C₃H₇NO	Propanamide	propanam
178	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
179	C₄H₈O	Furan, tetrahydro-	thf
180	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
181	CHOCH₂CH₂CH₃	Butanal	butanal
182	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
183	C₃H₈O₂	Methane, dimethoxy-	c109875
184	C₃H₈O₂	Propylene glycol	c57556
185	C₃H₈S₂	1,3-Propanedithiol	c109808
186	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
187	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
188	C₄H₁₀O	Ethoxy ethane	etoet
189	C₄H₁₀O	Propane, 2-methoxy-	c598538
190	C₄H₁₀O⁺	1-Butanol cation	butanol1+
191	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
192	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
193	F₃NO	Nitrogen trifluoride oxide	f3no
194	CCl₄⁺	Carbon tetrachloride cation	ccl4+
195	CF₃I	trifluoroiodomethane	cf3i
196	CCl₃I	trichloroiodomethane	ccl3i
197	CFClBrI	fluorochlorobromoiodomethane	cfclbri
198	CF₂I₂	difluorodiiodomethane	cf2i2
199	CCl₂I₂	dichlorodiiodomethane	ccl2i2
200	CBr₃I	tribromoiododmethane	cbr3i
201	GeBr₄	Germanium tetrabromide	gebr4
202	CI₄	tetraiodomethane	ci4
203	SiI₄	silicon tetraiodide	sii4
204	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
205	CHClCCHCl	1,3-dichloroallene	chclcchcl
206	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
207	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
208	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
209	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
210	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
211	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
212	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
213	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
214	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
215	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
216	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
217	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
218	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
219	C₄H₉F	1-fluorobutane	butaf1
220	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
221	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
222	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
223	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
224	XeF₄	Xenon tetrafluoride	xef4
225	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
226	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
227	C₆H₆	2,4-Hexadiyne	hexadiyne
228	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
229	C₆H₆⁺	Benzene cation	c6h6+
230	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
231	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
232	C₆H₈	3-Methylenecyclopentene	c930267
233	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
234	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
235	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
236	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
237	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
238	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
239	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
240	C₆H₁₀	1-Hexyne	hexyne1
241	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
242	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
243	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
244	C₆H₁₀	2-Hexyne	c764352
245	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
246	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
247	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
248	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
249	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
250	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
251	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
252	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
253	C₆H₁₂	3-methylenepentane	c760214
254	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
255	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
256	C₆H₁₂	Cyclopentane, methyl-	c96377
257	C₆H₁₂	Ethylcyclobutane	c4806615
258	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
259	C₆H₁₄	Pentane, 2-methyl-	penta2
260	C₆H₁₄	Pentane, 3-methyl-	penta3
261	CH₃N₅	5-Aminotetrazole	c4418615
262	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
263	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
264	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
265	C₅H₅N	E-2,4-pentadienenitrile	bdcn
266	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
267	C₅H₇N	(E)-2-Pentenenitrile	c26294984
268	C₅H₇N	(E)-3-Pentenenitrile	c16529661
269	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
270	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
271	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
272	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
273	C₅H₉N	Pentanenitrile	c110598
274	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
275	C₅H₁₁N	Cyclopentanamine	cypentam
276	C₅H₁₁N	Piperidine	piper
277	C₄H₁₂N₂	1,2-Butanediamine	c4426486
278	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
279	Li₂CO₃	Lithium Carbonate	li2co3
280	C₄H₄O₂	2(5H)-Furanone	furanone
281	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
282	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
283	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
284	C₂H₄O₄	Formic acid dimer	fadimer
285	C₄H₅NO	3-Methylisoxazole	isox3m
286	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
287	C₄H₅NS	4-Methylthiazole	c693958
288	C₅H₆S	Thiophene, 2-methyl-	c554143
289	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
290	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
291	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
292	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
293	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
294	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
295	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
296	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
297	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
298	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
299	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
300	C₄H₇NO	Methacrylamide	c79390
301	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
302	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
303	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
304	CH₃CH(NH₂)COOH	Alanine	alanine
305	CH₃NHCH₂COOH	Sarcosine	sarcosine
306	NH₂CH₂CH₂COOH	β–alanine	betaalanine
307	NH₂COOC₂H₅	Urethane	urethane
308	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
309	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
310	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
311	NH₂CONHC₂H₅	Urea, ethyl-	c625525
312	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
313	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
314	C₄H₈OS	s-Ethyl thioacetate	c625605
315	C₃H₈O₃	1,2,3-Propanetriol	glycerin
316	C₄H₉NO	Butanamide	c541355
317	C₄H₉NO	Propanamide, 2-methyl-	c563837
318	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
319	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
320	C₅H₁₀O	2-Pentanone	mpk
321	C₅H₁₀O	Cyclopentanol	c96413
322	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
323	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
324	C₅H₁₀S	Cyclopentanethiol	c1679078
325	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
326	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
327	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
328	C₄H₁₀O₂	1,3-Butanediol	budiol13
329	C₄H₁₀O₂	1,4-Butanediol	budiol14
330	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
331	C₄H₁₀OS	Diethyl sulfoxide	c70291
332	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
333	C₄H₁₁NO	Diethylhydroxylamine	c3710847
334	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
335	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
336	C₅H₁₂O	1-Pentanol	pentanol1
337	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
338	C₅H₁₂O	2-Pentanol	peol2
339	C₅H₁₂O	3-Pentanol	pentan3ol
340	C₅H₁₂O	Butane, 1-methoxy-	meobu
341	C₅H₁₂O	Propane, 1-ethoxy-	proet
342	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
343	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
344	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
345	C₅H₁₂S	1-Pentanethiol	c110667
346	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
347	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
348	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
349	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
350	C₅H₁₂S	Ethyl propyl sulfide	c4110503
351	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
352	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
353	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
354	C₂FCl₃	fluorotrichloroethene	c2fcl3
355	SbCl₅	Antimony pentachloride	sbcl5
356	IF₅	pentafluoroiodine	if5
357	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
358	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
359	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
360	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
361	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
362	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
363	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
364	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
365	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
366	C₆H₅CH₃	toluene	toluene
367	C₇H₈	cycloheptatriene	cht
368	C₇H₈	Quadricyclane	qucy
369	C₇H₁₂	Norbornane	nor
370	C₇H₁₆	3-methylhexane	hex3m
371	C₆H₇N	2-Methylpyridine	mp
372	C₆H₅NH₂	aniline	aniline
373	C₆H₁₃N	2-Methylpiperidine	pip2m
374	C₆H₁₃N	cyclohexanamine	cham
375	N₂O₅	Dinitrogen pentoxide	n2o5
376	C₆H₅O	phenoxy radical	phenoxy
377	C₅H₅NO	2(1H)-Pyridinone	c72762006
378	C₅H₅NO	2(3H)-Pyridinone	c9000048
379	C₅H₅NO	2(5H)-Pyridinone	c9000037
380	C₅H₅NO	2-Pyridinol	c109104
381	C₅H₅NO	3(2H)-Pyridinone	c9000004
382	C₅H₅NO	3(4H)-Pyridinone	c9000026
383	C₅H₅NO	3(6H)-Pyridinone	c9000015
384	C₅H₅NO	3-Pyridinol	c109002
385	C₅H₅NO	4(1H)-Pryidinone	c9000060
386	C₅H₅NO	4(3H)-Pryidinone	c9000059
387	C₅H₅NO	4-Pyridinol	c626642
388	C₆H₅OH	phenol	phenol
389	C₆H₆O	2,4-Cyclohexadienone	c24599573
390	C₆H₅SH	Benzenethiol	phsh
391	C₄H₈O₂S	Sulfolane	sulfolane
392	CH(C₂H₃)₃	trivinyl methane	tvm
393	C₆H₁₂O	hexanal	c6h12o
394	CF₃COCl	trifluoroacetyl chloride	cf3cocl
395	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
396	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
397	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
398	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
399	C₆H₅Br	bromobenzene	bzbr
400	C₈H₈	cyclooctatetraene	cot
401	CH₃C₆H₄CH₃	meta-xylene	mxylene
402	CH₃C₆H₄CH₃	paraxylene	pxylene
403	C₈H₁₆	cyclooctane	cyclooct
404	C₈H₁₈	Octane	c8h18
405	C₄O₄^--	squarate dianion	c4o4--
406	C₄H₄N₂O₂	Uracil	uracil
407	C₆H₅OCH₃	Anisole	anisole
408	C₆H₁₂O₂	Methyl pivalate	c598981
409	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
410	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
411	IF₇	Iodine heptafluoride	if7
412	C₆H₄F₂	metadifluorobenzene	mdfb
413	C₉H₁₂	n-propyl benzene	prbz
414	C₈H₇N	Indole	indole
415	C₁₀H₁₆	adamantane	adamantane
416	C₆N₄^-	tetracyanoethylene anion	tcne-
417	Fe(CO)₅	Iron pentacarbonyl	ipc
418	Fe(C₅H₅)₂	ferrocene	fecp2
419	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
420	C₁₂H₈	Acenaphthylene	acenaph
421	C₁₂H₁₀	biphenyl	biphenyl
422	C₆F₆	hexafluorobenzene	c6f6
423	C₁₃H₁₀	Fluorene	fluorene
424	C₁₄H₁₀	Anthracene	anth
425	C₁₄H₁₀	Phenanthrene	phenanthrene
426	C₁₈H₁₂	Tetracene	tetracene
427	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