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

List of which calculations are completed at CCSD /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 cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH^-	sodium hydride anion	²Σ	C_∞v
33	NaH⁺	sodium hydride cation	²Σ	C_∞v
34	KH	Potassium hydride	¹Σ	C_∞v
35	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
36	CuH	Copper monohydride	¹Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH⁺	Zinc, protonated
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	BeH₂⁺	Beryllium dihydride cation
60	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
61	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
62	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
63	B	Boron atom	²P	K_h
64	B	Boron atom	⁴P	K_h
65	B^-	Boron atom anion	³P	K_h
66	B⁺	Boron atom cation	¹S	K_h
67	Al	Aluminum atom	²P	K_h
68	Al^-	Aluminum atom anion	³P	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc⁺	Scandium cation	³D	K_h
72	Ga	Gallium atom	²P
73	Ga^-	Gallium atom anion	³P	O_h
74	Ga⁺	Gallium atom cation	¹S
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH	Boron monohydride	³Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	BH₃⁺	boron trihydride cation		C_2v
97	AlH₃	aluminum trihydride	¹A₁^'	D_3h
98	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
99	AlH₃^-	aluminum trihydride anion		C_3v
100	AlH₃⁺	aluminum trihydride cation	²E	D_3h
101	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
102	ScH₃	Scandium trihydride	¹A₁^'	D_3h
103	ScH₃	Scandium trihydride	¹A₁	C_3v
104	GaH₃	Gallium trihydride	¹A₁^'	D_3h
105	BH₄	borohydride	²B₂	C_2v
106	BH₄^-	borohydride anion	¹A₁	T_d
107	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
108	C	Carbon atom	³P₀	K_h
109	C	Carbon atom	³P₁	K_h
110	C^-	Carbon atom anion	⁴S	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si	Silicon atom	¹S	K_h
115	Si^-	Silicon atom anion	⁴S	K_h
116	Si⁺	Silicon atom cation	²P	K_h
117	Ti	Titanium atom	³F	K_h
118	Ge	Germanium atom	³P	K_h
119	Ge^-	Germanium anion	⁴S	K_h
120	Ge⁺	Germanium cation	²P	K_h
121	CH	Methylidyne	²Π_1/2	C_∞v
122	CH	Methylidyne	⁴Σ^-	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂^-	methylene anion	²B₁	C_2v
132	CH₂⁺	methylene cation	²A₁	C_2v
133	CH₂⁺	methylene cation	²Π	D_∞h
134	SiH₂	silicon dihydride	¹A₁	C_2v
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄^-	Methane anion	²A₁	C_3v
154	CH₄⁺	Methane cation	²T₂	T_d
155	CH₄⁺	Methane cation	²B₂	D_2d
156	CHD₃	methane-d3	¹A₁	C_3v
157	SiH₂D₂	silane-d2
158	SiH₄	Silane	¹A₁	T_d
159	GeH₄	Germane	¹A₁	T_d
160	SiH₅⁺	Silane, protonated
161	N	Nitrogen atom	⁴S	K_h
162	N^-	Nitrogen atom anion	³S	K_h
163	N⁺	Nitrogen atom cation	³P	K_h
164	P	Phosphorus atom	⁴S	K_h
165	P^-	Phosphorus atom anion	³P	K_h
166	P⁺	Phosphorus atom cation	³P	K_h
167	V	Vanadium atom	⁴F	K_h
168	V⁺	Vanadium atom cation	⁵D	K_h
169	As	Arsenic atomic	⁴S	K_h
170	As^-	Arsenic anion	³P	K_h
171	As⁺	Arsenic cation	³P	K_h
172	NH	Imidogen	³Σ^-	C_∞v
173	NH	Imidogen	¹Σ⁺	C_∞v
174	NH⁺	imidogen cation	²Π	C_∞v
175	PH	phosphorus monohydride	³Σ^-	C_∞v
176	PH	phosphorus monohydride	¹Δ	C_∞v
177	PH^-	phosphorus monohydride anion	²Π	C_∞v
178	PH⁺	phosphorus monohydride cation	²Π	C_∞v
179	AsH	Arsenic monohydride	³Σ	C_∞v
180	AsH	Arsenic monohydride	¹Σ	C_∞v
181	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
182	ND₂	Amidogen-d2	²B₁	C_2v
183	NH₂	Amino radical	²B₁	C_2v
184	NH₂^-	amino anion	¹A₁	C_2v
185	NH₂⁺	Amino cation	³B₁	C_2v
186	NH₂⁺	Amino cation	¹A₁	C_2v
187	PH₂	Phosphino radical	²B₁	C_2v
188	PH₂^-	Phosphino anion	¹A₁	C_2v
189	PH₂⁺	Phosphino cation	¹A₁	C_2v
190	AsH₂	Arsenic dihydride	²A₁	C_2v
191	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
192	ND₃	Ammonia-d3	¹A₁	C_3v
193	NH₃	Ammonia	¹A₁	C_3v
194	NH₃^-	Ammonia anion	²A₁	C_3v
195	NH₃⁺	ammonia cation	²A₂^"	D_3h
196	PH₃	Phosphine	¹A₁	C_3v
197	PH₃⁺	Phosphine cation	²A₁	C_3v
198	AsH₃	Arsine	¹A₁	C_3v
199	AsH₃⁺	Arsine cation	²A₁	C_3v
200	AsH₄⁺	Arsonium
201	NH₄	Ammonium radical
202	NH₄⁺	ammonium cation	¹A₁	T_d
203	PH₄	Phosphoranyl radical
204	PH₄⁺	phosphonium cation
205	O	Oxygen atom	³S	K_h
206	O^-	Oxygen atom anion	²P	K_h
207	O⁺	Oxygen atom cation	⁴S	K_h
208	S	Sulfur atom	³P	K_h
209	S	Sulfur atom
210	S^-	Sulfur atom anion	²P	K_h
211	S⁺	Sulfur atom cation	⁴S	K_h
212	Se	Selenium atom	³P	K_h
213	Se^-	Selenium atom anion	²P	K_h
214	Se⁺	Selenium atom cation	⁴S	K_h
215	DO	Hydroxyl-d	²Π	C_∞v
216	OH	Hydroxyl radical	²Π	C_∞v
217	OH^-	hydroxide anion	¹Σ	C_∞v
218	OH⁺	hydoxyl cation	³Σ	C_∞v
219	DS	Mercapto-d	²Π	C_∞v
220	HS	Mercapto radical	²Π	C_∞v
221	HS^-	mercapto anion	¹Σ	C_∞v
222	HS⁺	sulfur monohydride cation	³Σ	C_∞v
223	CrH	Chromium hydride	⁶Σ	C_∞v
224	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
225	HSe	Selenium monohydride	²Π	C_∞v
226	HSe^-	selenium monohydride anion	¹Σ	C_∞v
227	HSe⁺	selenium monohydride cation	³Σ	C_∞v
228	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
229	D₂O	Deuterium oxide	¹A₁	C_2v
230	H₂O	Water	¹A₁	C_2v
231	H₂O^-	water anion	²A₁	C_2v
232	H₂O^-	water anion	²A^'	C_s
233	H₂O⁺	water cation	²B₁	C_2v
234	HDO	Water-d1	¹A₁	C_2v
235	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
236	H₂S	Hydrogen sulfide	¹A₁	C_2v
237	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
238	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
239	H₂Se	Hydrogen selenide	¹A₁	C_2v
240	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
241	H₃O⁺	hydronium cation	¹A₁	C_3v
242	H₃S⁺	Sulfonium cation	¹A₁	C_3v
243	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
244	F	Fluorine atom	²P	K_h
245	F^-	Fluorine atom anion	¹S	K_h
246	F⁺	Fluorine atom cation	³S	K_h
247	F⁺	Fluorine atom cation	¹D	K_h
248	Cl	Chlorine atom	²P	K_h
249	Cl^-	Chlorine atom anion	¹S	K_h
250	Cl⁺	Chlorine atom cation	³P	K_h
251	Cl⁺	Chlorine atom cation	¹D	K_h
252	Br	Bromine atom	²P	K_h
253	Br^-	Bromine atom anion	¹S	K_h
254	Br⁺	Bromine atom cation	³P	K_h
255	DF	Hydrofluoric acid-d	¹Σ	C_∞v
256	HF	Hydrogen fluoride	¹Σ	C_∞v
257	HF^-	hydrogen fluoride anion	²Σ	C_∞v
258	HF⁺	hydrogen fluoride cation	²Π	C_∞v
259	DCl	Hydrochloric acid-d	¹Σ	C_∞v
260	HCl	Hydrogen chloride	¹Σ	C_∞v
261	HCl^-	hydrogen chloride anion	²Σ	C_∞v
262	HCl⁺	hydrogen chloride cation	²Π	C_∞v
263	HBr	hydrogen bromide	¹Σ	C_∞v
264	HBr^-	hydrogen bromide anion	²Σ	C_∞v
265	HBr⁺	hydrogen bromide cation	²Π	C_∞v
266	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
267	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
268	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
269	Ne	Neon atom	¹S	K_h
270	Ne	Neon atom
271	Ne^-	Neon atom anion	²S	K_h
272	Ne⁺	Neon atom cation	²P	K_h
273	Ar	Argon atom	¹S	K_h
274	Ar^-	Argon atom anion	²S	K_h
275	Ar⁺	Argon atom cation	²P	K_h
276	Kr	Krypton atom	¹S	K_h
277	Kr⁺	Krypton cation	²P	K_h
278	HeLi⁺	Helium Lithium cation
279	ArH⁺	Argon hydride cation	¹Σ	C_∞v
280	KrH⁺	Protonated Krypton	¹Σ	C_∞v
281	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
282	Li₂	Lithium diatomic	¹Σ_g	D_∞v
283	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
284	NaLi	lithium sodium	¹Σ	C_∞v
285	NaLi^-	lithium sodium anion	²Σ	C_∞v
286	NaLi⁺	lithium sodium cation	²Σ	C_∞v
287	LiK	Lithium Potassium	¹Σ	C_∞v
288	Na₂	Sodium diatomic	¹Σ_g	D_∞h
289	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
290	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
291	NaK	Sodium Potassium	¹Σ	C_∞v
292	NaK⁺	Sodium Potassium diatomic cation		1
293	K₂	Potassium diatomic	¹Σ_g	D_∞h
294	LiBe	Lithium Beryllium	²Σ	C_∞v
295	LiMg	Lithium magnesium	²Σ	C_∞v
296	NaBe	Sodium Beryllium	²Σ	C_∞v
297	NaMg	Sodium Magnesium	²Σ	C_∞v
298	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
299	Be₂	Beryllium diatomic	³Π_g	D_∞h
300	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
301	BeMg	Beryllium Magnesium	¹Σ	C_∞v
302	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
303	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
304	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
305	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
306	LiB	Lithium boride	³Π	C_∞v
307	LiAl	Lithium Aluminum
308	NaAl	Sodium aluminum	¹Σ	C_∞v
309	BeB	Beryllium monoboride	²Π	C_∞v
310	B₂	Boron diatomic	³Σ_g	D_∞h
311	B₂	Boron diatomic	¹Σ_g	D_∞h
312	B₂	Boron diatomic	⁵Σ_u	D_∞h
313	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
314	B₂⁺	Boron diatomic cation	²Π	D_∞h
315	BAl	Boron Aluminum	³Σ	C_∞v
316	Al₂	Aluminum diatomic	³Σ_g	D_∞h
317	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
318	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
319	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
320	BGa	Boron Gallium	³Σ	C_∞v
321	AlGa	Aluminum Gallium	³Σ	C_∞v
322	AlGa	Aluminum Gallium	¹Σ	C_∞v
323	Ga₂	Gallium diatomic	³P_iu
324	HBBH	Diborane(2)	³Σ_G	D_∞h
325	LiBH₄	Lithium borohydride	¹A₁	C_3v
326	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
327	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
328	B₂H₆	Diborane	¹A_g	D_2h
329	B₂H₆⁺	Diborane cation
330	Al₂H₆	dialane	¹A_G	D_2h
331	Ga₂H₆	digallane	¹A_G	D_2h
332	LiC	Lithium Carbide	⁴Σ	C_∞v
333	BeC	Beryllium Carbide	³Σ^-	C_∞v
334	BeC	Beryllium Carbide
335	CaC	Calcium monocarbide
336	BC	boron monocarbide	⁴Σ^-	C_∞v
337	BC^-	boron monocarbide anion	³Π_u	C_∞v
338	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
339	BC⁺	boron monocarbide cation	³Σ	C_∞v
340	BC⁺	boron monocarbide cation	¹Σ	C_∞v
341	AlC	Aluminum carbide	⁴Σ	C_∞v
342	BSi	Boron silicide	⁴Σ	C_∞v
343	BSi	Boron silicide	²Σ	C_∞v
344	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
345	C₂	Carbon diatomic	³Π_u	D_∞h
346	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
347	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
348	C₂⁺	carbon diatomic cation	²Π	D_∞h
349	SiC	silicon monocarbide	³Σ	C_∞v
350	SiC	silicon monocarbide	¹Σ	C_∞v
351	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
352	SiC⁺	silicon monocarbide cation	²Π	C_∞v
353	Si₂	Silicon diatomic	³Σ_g	D_∞h
354	Si₂	Silicon diatomic	¹Σ_g	D_∞h
355	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
356	Si₂⁺	silcon diatomic cation	²Π	D_∞h
357	GeC	Germanium monocarbide	¹Σ	C_∞v
358	GeC	Germanium monocarbide
359	SiGe	Silicon Germanium
360	Ge₂	Germanium diatomic	³Σ_g	D_∞h
361	C₂H	Ethynyl radical	²Σ	C_∞v
362	C₂H^-	Ethynyl anion	¹Σ	C_∞v
363	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
364	ZnCH₂	Zinc methylene	³B₁	C_2v
365	ZnCH₂	Zinc methylene	¹A^'	C_s
366	C₂H₂	Acetylene	¹Σ_g	D_∞h
367	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
368	C₂H₂⁺	acetylene cation
369	CCH₂	vinylidene	¹A₁	C_2v
370	CCH₂	vinylidene	³B₂	C_2v
371	H₂CC^-	vinylidene anion
372	HCCH^-	acetylene anion
373	HCCH^-	acetylene anion
374	Si₂H₂	disilyne
375	Si₂H₂	disilyne
376	Si₂H₂	disilyne
377	Si₂H₂	disilyne
378	CH₃Li	methyl lithium	¹A₁	C_3v
379	CuCH₃	monomethyl copper	¹A₁	C_3v
380	CH₂BH	methyleneborane	¹A₁	C_2v
381	C₂H₃	vinyl	²A^'	C_s
382	C₂H₃^-	vinyl anion	¹A^'	C_s
383	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
384	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
385	C₂H₄	Ethylene	¹A_g	D_2h
386	C₂H₄^-	Ethylene anion	²A_g	C_2h
387	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
388	C₂H₄⁺	Ethylene cation	²B₃	D₂
389	CH₃CH	methylmethylene	³A^"	C_s
390	CH₂SiH₂	silaethylene	¹A₁	C_2v
391	Si₂H₄	Disilene
392	Si₂H₄	Disilene
393	Si₂H₄	Disilene
394	CH₃BH₂	methylborane	¹A^'	C_s
395	C₂H₅	Ethyl radical	²A^'	C_s
396	C₂H₅^-	Ethyl anion	¹A^'	C_s
397	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
398	C₂H₆	Ethane	¹A_1g	D_3d
399	C₂H₆	Ethane	¹A₁^'	D_3h
400	C₂H₆⁺	ethane cation	²B_g	C_2h
401	C₂H₆⁺	ethane cation	²A_g	C_i
402	CH₃SiH₃	methyl silane	¹A₁	C₃
403	Si₂H₆	disilane	¹E_u	D_3d
404	GeH₃CH₃	methyl germane	¹A₁	C_3v
405	C₂H₇⁺	Ethane, protonated	¹A	C₂
406	LiN	Lithium Nitride	³Σ	C_∞v
407	LiN	Lithium Nitride	¹Σ	C_∞v
408	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
409	LiP	Lithium monophosphide
410	LiP	Lithium monophosphide
411	BeN	Beryllium mononitride	⁴Σ	C_∞v
412	BeN	Beryllium mononitride	²Π	C_∞v
413	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
414	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
415	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
416	MgN	Magnesium Nitride
417	MgN	Magnesium Nitride
418	BN^-	boron nitride anion	²Σ	C_∞v
419	AlN⁺	aluminum mononitride cation	²Π	C_∞v
420	BP	Boron monophosphide	³Π	C_∞v
421	BP	Boron monophosphide	¹Σ	C_∞v
422	AlP	Aluminum monophosphide	³Σ	C_∞v
423	AlP	Aluminum monophosphide	³Π	C_∞v
424	AlP	Aluminum monophosphide	¹Σ	C_∞v
425	GaN	Gallium mononitride	³Π	C_∞v
426	GaN	Gallium mononitride	¹Σ	C_∞v
427	GaP	Gallium monophosphide	³Σ	C_∞v
428	GaP	Gallium monophosphide	¹Σ	C_∞v
429	GaAs	Gallium arsenide	³Π
430	GaAs	Gallium arsenide	¹Σ
431	BN	boron nitride	³Π	C_∞v
432	BN	boron nitride	¹Σ	C_∞v
433	AlN	Aluminum nitride	³Π_i	C_∞v
434	AlN	Aluminum nitride	¹Σ	C_∞v
435	CN	Cyano radical	²Σ	C_∞v
436	CN^-	cyanide anion	¹Σ	C_∞v
437	CN⁺	Cyano cation	¹Σ	C_∞v
438	CP	Carbon monophosphide	²Σ	C_∞v
439	CP^-	carbon monophosphide anion	¹Σ	C_∞v
440	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
441	SiN	Silicon nitride	²Σ	C_∞v
442	SiN^-	silicon mononitride anion	¹Σ	C_∞v
443	SiN⁺	silicon mononitride cation	³Π	C_∞v
444	SiP	Silicon monophosphide	²Π	C_∞v
445	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
446	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
447	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
448	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
449	N₂	Nitrogen diatomic
450	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
451	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
452	PN	Phosphorus mononitride	¹Σ	C_∞v
453	PN^-	phosphorus nitride anion	²Π	C_∞v
454	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
455	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
456	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
457	AsN	Arsenic mononitride	¹Σ	C_∞v
458	AsP	Arsenic monophosphide	¹Σ	C_∞v
459	As₂	Arsenic diatomic	¹Σ_g	D_∞h
460	HNC	hydrogen isocyanide	¹Σ	C_∞v
461	HCN	Hydrogen cyanide	¹Σ	C_∞v
462	HCN^-	Hydrogen cyanide anion	²A^'	C_s
463	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
464	HNC⁺	hydrogen isocyanide cation
465	HCP	Phosphaethyne	¹Σ	C_∞v
466	HCP⁺	Phosphaethyne cation
467	NNH	Dinitrogen monohydride	²A^'	C_s
468	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
469	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
470	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
471	LiNH₂	lithium amide
472	HBNH	Boranimine	¹Σ	C_∞v
473	CNH₂	Aminomethylidyne radical	²B₂	C_2v
474	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
475	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
476	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
477	HCNH	methyleneazane	²A^'	CS cis
478	HCNH	methyleneazane	²A^'	CS trans
479	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
480	H₂NN	Isodiazene
481	N₂H₂	(E)-diazene	¹A_g	C_2h
482	N₂H₂	(Z)-Diazene	¹A₁	C_2v
483	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
484	CH₂NH	Methanimine	¹A^'	C_s
485	CH₂NH⁺	Methanimine cation
486	CHNH₂	aminomethylene
487	CHNH₂⁺	Aminocarbene cation
488	CH₂PH	Phosphaethene	¹A^'	C_s
489	BH₂NH₂	Boranamine
490	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
491	N₂H₄	Hydrazine	¹A	C₂
492	N₂H₄⁺	hydrazine cation	²A_G	C_2h
493	P₂H₄	Diphosphine	¹A	C₂
494	CH₃NH₂	methyl amine	¹A^'	C_s
495	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
496	CH₃PH₂	Methyl phosphine	¹A^'	C_s
497	SiH₃NH₂	Silane, amino
498	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
499	BH₃PH₃	borane phosphine
500	BH₃NH₃	borane ammonia	¹A₁	C_3v
501	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
502	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
503	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
504	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
505	N₂H₇⁺	ammonia ammonium dimer
506	LiO	lithium oxide	²Σ	C_∞v
507	LiO^-	lithium oxide anion	¹Σ	C_∞v
508	LiO^-	lithium oxide anion	³Σ	C_∞v
509	LiO⁺	lithium oxide cation	³Σ	C_∞v
510	LiO⁺	lithium oxide cation	¹Σ	C_∞v
511	LiS	Lithium monosulfide	²Π	C_∞v
512	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
513	NaO	sodium monoxide	²Σ	C_∞v
514	NaO⁺	sodium oxide cation	³Σ	C_∞v
515	KO	Potassium monoxide	²Σ	C_∞v
516	KO⁺	Potassium monoxide cation	³Σ	C_∞v
517	NaS	Sodium sulfide	²Π	C_∞v
518	CuO	Copper Monoxide	²Π	C_∞v
519	LiSe	Lithium monoselenide
520	BeO	beryllium oxide	¹Σ	C_∞v
521	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
522	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
523	BeS	beryllium sulfide	¹Σ	C_∞v
524	MgO	magnesium oxide	¹Σ⁺	C_∞v
525	MgO^-	magnesium oxide anion	²Σ	C_∞v
526	MgO⁺	magnesium oxide cation	²Π	C_∞v
527	CaO	Calcium monoxide	¹Σ	C_∞v
528	MgS	magnesium sulfide	¹Σ	C_∞v
529	MgS^-	magnesium sulfide anion	²Σ	C_∞v
530	MgS⁺	magnesium sulfide cation	²Π	C_∞v
531	CaS	Calcium sulfide	¹Σ	C_∞v
532	ZnO	zinc monoxide	¹Σ	C_∞v
533	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
534	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
535	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
536	BO	boron monoxide	²Σ	C_∞v
537	AlO	Aluminum monoxide	²Σ	C_∞v
538	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
539	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
540	BS	boron sulfide	²Σ	C_∞v
541	BS^-	boron monosulfide anion	¹Σ	C_∞v
542	BS⁺	boron monosulfide cation	¹Σ	C_∞v
543	AlS	Aluminum sulfide	²Σ	C_∞v
544	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
545	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
546	ScO	Scandium monoxide	²Σ	C_∞v
547	GaO	Gallium monoxide	²Σ	C_∞v
548	GaS	Gallium monosulfide
549	CO	Carbon monoxide	¹Σ	C_∞v
550	CO	Carbon monoxide	³Π	C_∞v
551	CO^-	carbon monoxide anion	²Π	C_∞v
552	CO⁺	carbon monoxide cation	²Σ	C_∞v
553	CS	carbon monosulfide	¹Σ	C_∞v
554	CS^-	carbon monosulfide anion	²Π	C_∞v
555	SiO	Silicon monoxide	¹Σ	C_∞v
556	SiO^-	silicon monoxide anion	²Π	C_∞v
557	SiO⁺	silicon monoxide cation	²Σ	C_∞v
558	SiS	silicon monosulfide	¹Σ	C_∞v
559	SiS^-	silicon monosulfide anion	²Π	C_∞v
560	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
561	TiO	Titanium monoxide	³Δ	C_∞v
562	CSe	Carbon monoselenide	¹Σ	C_∞v
563	CSe^-	Carbon monoselenide anion	²Π	C_∞v
564	GeO	Germanium monoxide	¹Σ	C_∞v
565	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
566	GeS	Germanium monosulfide	¹Σ	C_∞v
567	SiSe	Silicon Monoselenide
568	SiSe⁺	Silicon Monoselenide cation
569	GeSe	Germanium monoselenide
570	NO	Nitric oxide	²Π	C_∞v
571	NO^-	nitric oxide anion	³Σ	C_∞v
572	NO^-	nitric oxide anion	¹Δ	C_∞v
573	NO⁺	nitric oxide cation	¹Σ	C_∞v
574	NS	Mononitrogen monosulfide	²Π	C_∞v
575	NS^-	nitrogen sulfide anion	³Σ	C_∞v
576	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
577	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
578	PO	Phosphorus monoxide	²Π	C_∞v
579	PO^-	phosphorus monoxide anion	³Σ	C_∞v
580	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
581	PS	phosphorus sulfide	²Σ	C_∞v
582	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
583	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
584	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
585	VO	Vanadium monoxide	⁴Σ^-
586	AsO	Arsenic monoxide	²Π	C_∞v
587	NSe	Nitrogen monoselenide	²Π	C_∞v
588	AsS	Arsenic monosulfide	²Π	C_∞v
589	PSe	Phosphorus monoselenide	²Π	C_∞v
590	AsSe	Arsenic monoselenide	²Π	C_∞v
591	O₂	Oxygen diatomic	³Σ_g	D_∞h
592	O₂	Oxygen diatomic	¹Δ_g	D_∞h
593	O₂^-	oxygen diatomic anion	²Π	D_∞h
594	O₂^--	dioxygen dianion
595	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
596	SO	Sulfur monoxide	³Σ	C_∞v
597	SO	Sulfur monoxide	¹Σ	C_∞v
598	SO^-	sulfur monoxide anion	²Π	C_∞v
599	SO⁺	sulfur monoxide cation	²Π	C_∞v
600	S₂	Sulfur diatomic	³Σ_g	D_∞h
601	S₂	Sulfur diatomic	¹Σ	D_∞h
602	S₂^-	sulfur diatomic anion	²Π	D_∞h
603	S₂⁺	sulfur diatomic cation	²Π	D_∞h
604	SeO	Selenium monoxide	³Σ	C_∞v
605	SeO	Selenium monoxide	¹?	C_∞v
606	SeO^-	selenium monoxide anion	²Π	C_∞v
607	SeO⁺	selenium monoxide cation	²Π	C_∞v
608	SeS	Selenium monosulfide	³Σ	C_∞v
609	SeS^-	selenium monosulfide anion	²Π	C_∞v
610	SeS⁺	selenium monosulfide cation	²Π	C_∞v
611	Se₂	Selenium diatomic	³Σ_g	D_∞h
612	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
613	Se₂^-	selenium diatomic anion	²Π	D_∞h
614	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
615	LiOH	lithium hydroxide	¹Σ	C_∞v
616	NaOH	sodium hydroxide	¹Σ	C_∞v
617	KOH	Potassium hydroxide	¹Σ	C_∞v
618	BeOH	beryllium monohydroxide	²A^'	C_s
619	BeOH	beryllium monohydroxide	²Σ	C_∞v
620	MgOH	magnesium hydroxide	²A^'	C_s
621	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
622	HBO	Boron hydride oxide	¹Σ	C_∞v
623	HBS	hydrogen boron sulfide	¹Σ	C_∞v
624	COH	Hydroxymethylidyne
625	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
626	HCO	Formyl radical	²A^'	C_s
627	HCO^-	formyl anion	¹A^'	C_s
628	HCO⁺	Formyl cation	¹Σ	C_∞v
629	HCS	Thioformyl radical	²A^'	C_s
630	HCS⁺	Thioformyl cation	¹Σ	C_∞v
631	HNO	Nitrosyl hydride	¹A^'	C_s
632	HNO^-	Nitrosyl hydride anion	²A^"	C_s
633	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
634	NOH	Hydroxyimidogen	³A^"	C_s
635	NOH⁺	O-protonated nitric oxide	²A^'	C_s
636	HNS	Sulfur imide	¹A^'	C_s
637	HNS^-	Sulfur imide anion	²A	C_s
638	HO₂	Hydroperoxy radical	²A^"	C_s
639	HO₂^-	Hydroperoxy anion	¹A^'	C_s
640	HO₂⁺	Hydroperoxy cation	³A^"	C_s
641	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
642	HSO⁺	Sulfur Monoxide, S-protonated
643	SOH	Sulfur Hydroxide
644	SOH⁺	Sulfur Monoxide, protonated
645	HS₂	Thiosulfeno radical	²A^"	C_s
646	H₂CO	Formaldehyde	¹A₁	C_2v
647	H₂CO^-	formaldehyde anion	²A^'	C_s
648	H₂CO^-	formaldehyde anion
649	H₂CO⁺	formaldehyde cation	²B₂	C_2v
650	HOCH	hydroxycarbene	¹A^'	CS trans
651	HOCH	hydroxycarbene	¹A^'	CS cis
652	H₂CS	Thioformaldehyde	¹A₁	C_2v
653	H₂CS^-	thioformaldehyde anion
654	H₂CS^-	thioformaldehyde anion
655	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
656	H₂CSe	Selenoformaldehyde
657	H₂NO	nitroxide	²B₁	C_2v
658	H₂NO	nitroxide	²A^'	C_s
659	H₂O₂	Hydrogen peroxide	¹A	C₂
660	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
661	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
662	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
663	H₂OO	water oxide
664	HOSH	hydrogen thioperoxide
665	H₂S₂	Disulfane	¹A	C₂
666	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
667	H₂Se₂	hydrogen diselenide
668	CH₂OH	Hydroxymethyl radical	²A	C₁
669	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
670	CH₃O	Methoxy radical	²A^'	C₁
671	CH₃O^-	methoxy anion	¹A₁	C_3v
672	CH₃O⁺	Methoxy cation	³A₁	C_3v
673	CH₃S	thiomethoxy	²A^'	C_3v
674	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
675	NH₂OH	hydroxylamine	¹A^'	C_s
676	NH₂OH⁺	Hydroxylamine cation
677	NH₃O	Ammonia Oxide	¹A₁	C_3v
678	H₂POH	Phosphinous acid	¹A₁^'	CS trans
679	H₂POH	Phosphinous acid	¹A₁^'	CS cis
680	H₃PO	Phosphine oxide	¹A₁	C_3v
681	NH₂SH	Thiohydroxylamine
682	NH₂SH	Thiohydroxylamine
683	NH₃S	sulfidoazane
684	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
685	CH₃OH	Methyl alcohol	¹A^'	C_s
686	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
687	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
688	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
689	CH₃OH⁺	Methyl alcohol cation	²A	C₁
690	CH₃SH	Methanethiol	¹A^'	C_s
691	CH₃SH⁺	Methanethiol cation	²A^"	C_s
692	SiH₃OH	silanol
693	CH₃SeH	Methane selenol	¹A^'	C_s
694	NH₂OH₂⁺	protonated hydroxylamine
695	NH₃OH⁺	N-protonated hydroxylamine
696	H₂OH₂O	water dimer	¹A^'	C_s
697	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
698	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
699	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
700	LiF	lithium fluoride	¹Σ	C_∞v
701	LiCl	lithium chloride	¹Σ	C_∞v
702	LiCl^-	lithium chloride anion	²Σ	C_∞v
703	LiCl⁺	lithium chloride cation	²Π	C_∞v
704	NaF	sodium fluoride	¹Σ	C_∞v
705	NaF^-	sodium fluoride anion	²Σ	C_∞v
706	NaF⁺	sodium fluoride cation	²Σ	C_∞v
707	KF	Potassium Fluoride	¹Σ	C_∞v
708	NaCl	Sodium Chloride	¹Σ	C_∞v
709	NaCl^-	sodium chloride anion	²Σ	C_∞v
710	NaCl⁺	sodium chloride cation	²Π	C_∞v
711	KCl	Potassium Chloride	¹Σ	C_∞v
712	CuF	Copper monofluoride	¹Σ	C_∞v
713	LiBr	Lithium Bromide	¹Σ	C_∞v
714	LiBr^-	lithium bromide anion	²Σ	C_∞v
715	LiBr⁺	lithium bromide cation	²Π	C_∞v
716	CuCl	Copper monochloride	¹Σ	C_∞v
717	NaBr	Sodium Bromide	¹Σ	C_∞v
718	NaBr^-	sodium bromide anion	²Σ	C_∞v
719	NaBr⁺	sodium bromide cation	²Π	C_∞v
720	KBr	Potassium Bromide	¹Σ	C_∞v
721	LiF^-	lithium fluoride anion	²Σ	C_∞v
722	LiF⁺	lithium fluoride cation	²Π	C_∞v
723	BeF	Beryllium monofluoride	²Σ	C_∞v
724	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
725	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
726	BeCl	beryllium monochloride	²Σ	C_∞v
727	MgF	Magnesium monofluoride	²Σ	C_∞v
728	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
729	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
730	MgCl	magnesium monochloride	²Σ	C_∞v
731	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
732	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
733	TiCl	Titanium Monochloride	⁴Σ	C_∞v
734	ZnF	Zinc monofluoride	²Σ	C_∞v
735	CaBr	Calcium monobromide
736	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
737	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
738	BF	Boron monofluoride	¹Σ	C_∞v
739	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
740	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
741	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
742	BCl	boron monochloride	¹Σ	C_∞v
743	BCl^-	boron monochloride anion	²Π	C_∞v
744	BCl⁺	boron monochloride cation	²Σ	C_∞v
745	AlCl	Aluminum monochloride	¹Σ	C_∞v
746	AlCl^-	aluminum monochloride anion	²Π	C_∞v
747	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
748	ScF	Scandium monofluoride	¹Σ	C_∞v
749	BBr	Boron monobromide	¹Σ	C_∞v
750	GaF	Gallium monofluoride	¹Σ	C_∞v
751	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
752	AlBr	Aluminum monobromide
753	GaCl	Gallium monochloride	¹Σ_G	C_∞v
754	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
755	GaBr	Gallium monobromide
756	CF	Fluoromethylidyne	²Π	C_∞v
757	CF^-	carbon monofluoride anion	¹Σ	C_∞v
758	CCl	carbon monochloride	²Π	C_∞v
759	CCl^-	carbon monochloride anion	³Σ	C_∞v
760	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
761	SiF	silicon monofluoride	²Π	C_∞v
762	SiF^-	silicon monofluoride anion	³Σ	C_∞v
763	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
764	SiCl	Clorosilylidyne	²Π	C_∞v
765	SiCl^-	silicon monochloride anion	³Σ	C_∞v
766	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
767	CBr	Carbon monobromide	²Π	C_∞v
768	GeF	Germanium monofluoride	²Π	C_∞v
769	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
770	GeCl	Germanium monochloride	²Π	C_∞v
771	GeCl⁺	Germanium monochloride cation
772	SiBr	Silicon monobromide	²Π	C_∞v
773	SiBr⁺	Silicon monobromide cation
774	NF	nitrogen fluoride	³Σ	C_∞v
775	NF	nitrogen fluoride	¹Σ	C_∞v
776	NF^-	nitrogen monofluorine anion	²Π	C_∞v
777	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
778	NCl	nitrogen monochloride	³Σ	C_∞v
779	NCl	nitrogen monochloride	¹Σ	C_∞v
780	NCl^-	nitrogen monochloride anion	²Π	C_∞v
781	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
782	PF	phosphorus monofluoride	³Σ	C_∞v
783	PF	phosphorus monofluoride	¹Δ	C_∞v
784	PF^-	phosphorus monofluoride anion	²Π	C_∞v
785	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
786	PCl	phosphorus chloride	³Σ	C_∞v
787	PCl	phosphorus chloride	¹Σ	C_∞v
788	PCl^-	phosphorus monochloride anion	²Π	C_∞v
789	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
790	AsF	Arsenic monofluoride	³Σ	C_∞v
791	AsF	Arsenic monofluoride	¹Δ	C_∞v
792	NBr	nitrogen monobromide	³Σ^-	C_∞v
793	AsCl	Arsenic monochloride	³Σ	C_∞v
794	PBr	Phosphorus monobromide
795	FO	Oxygen monofluoride	²Π	C_∞v
796	FO^-	flourine oxide anion	¹Σ	C_∞v
797	FO⁺	fluorine monoxide cation	³Σ	C_∞v
798	ClO	Monochlorine monoxide	²Π	C_∞v
799	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
800	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
801	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
802	SF	Monosulfur monofluoride	²Π	C_∞v
803	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
804	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
805	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
806	SCl	sulfur monochloride	²Π	C_∞v
807	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
808	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
809	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
810	BrO	Bromine monoxide	²Π	C_∞v
811	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
812	BrO⁺	Bromine monoxide cation
813	SeF	Selenium monofluoride	²Π	C_∞v
814	SBr	Sulfur monobromide radical
815	SBr⁺	Sulfur monobromide cation
816	SeCl	Selenium monochloride	²Π	C_∞v
817	SeBr	Selenium monobromide
818	BrCl	Bromine monochloride	¹Σ	C_∞v
819	F₂	Fluorine diatomic	¹Σ_g	D_∞h
820	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
821	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
822	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
823	ClF⁺	clorine monofluoride cation	²Π	C_∞v
824	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
825	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
826	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
827	BrF	Bromine monofluoride	¹Σ	C_∞v
828	BrF^-	bromine fluoride anion	²Σ	C_∞v
829	BrF⁺	bromine fluoride cation	²Π	C_∞v
830	BrCl^-	bromine chloride anion	²Σ	C_∞v
831	BrCl⁺	bromine chloride cation	²Π	C_∞v
832	Br₂	Bromine diatomic	¹Σ_g	D_∞h
833	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
834	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
835	HCF	Fluoromethylene	¹A^'	C_s
836	HCF	Fluoromethylene	³A^"	C_s
837	HCCl	Chloromethylene	¹A^'	C_s
838	HCCl	Chloromethylene	³A^"	C_s
839	HSiF	fluorosilylene
840	HSiCl	Chlorosilylene
841	HSiBr	monobromosilylene
842	CHBr	bromomethylene	¹A^'	C_s
843	CHBr	bromomethylene	³A^"	C_s
844	HOF	Hypofluorous acid	¹A^'	C_s
845	DOCl	Hypochlorous acid-d	¹A^'	C_s
846	HOCl	hypochlorous acid	¹A^'	C_s
847	HOCl⁺	hypochlorous acid cation
848	HOBr	Hypobromous acid	¹A^'	C_s
849	HOBr⁺	Hypobromous acid cation	²A^"	C_s
850	F₂H⁺	Fluorine, protonated	¹A^'	C_s
851	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
852	ClFH⁺	Chlorine fluoride, F-protonated
853	FClH⁺	Chlorine fluoride, Cl-protonated
854	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
855	CH₂Br	bromomethyl radical	²A^'	C_s
856	CH₂Br	bromomethyl radical
857	CH₂F	fluoromethyl radical	²A	C_s
858	CH₂F⁺	fluoromethyl cation
859	CH₂Cl⁺	chloromethyl cation
860	CH₂Cl	chloromethyl radical	²A^'	C_s
861	CH₂Cl	chloromethyl radical	²B₁	C_2v
862	NH₂F	monofluoroamine	¹A^'	C_s
863	NH₂Cl	chloramine	¹A^'	C_s
864	CH₃F⁺	methyl fluoride cation
865	CD₃F	methylfluoride-d3	¹A₁	C_3v
866	CH₃F	Methyl fluoride	¹A₁	C_3v
867	CD₃Cl	methyl chloride d3	¹A₁	C_3v
868	CH₃Cl	Methyl chloride	¹A₁	C_3v
869	CH₃Cl⁺	Methyl chloride cation
870	SiH₃F	monofluorosilane	¹A₁	C_3v
871	SiH₃Cl	chlorosilane	¹A₁	C₁
872	CH₃Br	methyl bromide	¹A₁	C_3v
873	GeH₃F	monofluorogermane
874	GeH₃Cl	monochlorogermane
875	SiH₃Br	bromosilane	¹A₁	C_3v
876	NH₃Cl⁺	protonated monochloroammonia
877	CH₃ClH⁺	methyl chloride, protonated
878	NH₄Cl	Ammonium chloride
879	LiNe⁺	Lithium Neon cation
880	Ne₂	Neon diatomic	¹Σ_g	D_∞h
881	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
882	Ar₂	Argon diatomic	¹S_g	D_∞h
883	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
884	Li₃	Lithium trimer	²B₂	C_2v
885	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
886	C₃	carbon trimer	¹Σ_g	D_∞h
887	C₃	carbon trimer	¹A₁	C_2v
888	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
889	SiC₂	Silicon dicarbide
890	C₃H₃	cyclopropenyl radical	²A^'	C_s
891	C₃H₃	Propargyl radical	²B₁	C_s
892	C₃H₃^-	Propargyl anion	¹A^'	C_s
893	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
894	C₃H₄	cyclopropene	¹A₁	C_2v
895	CH₂CCH₂	allene	¹A₁	D_2d
896	CH₃CCH	propyne	¹A^'	C_3v
897	C₃H₅	Allyl radical	²A₂	C_2v
898	C₃H₅⁺	Allyl cation	¹A₁	C_2v
899	CH₃CHCH	1-propenyl radical	²A^'	C_s
900	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
901	C₃H₆	Cyclopropane	¹A₁^'	D_3h
902	CH₂CHCH₃	Propene	¹A^'	C_s
903	C₃H₇	n-Propyl radical	²A^"	C₁
904	C₃H₇⁺	cyclopropane, protonated
905	CH₃CHCH₃	Isopropyl radical	²A	C₂
906	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
907	C₃H₈	Propane	¹A₁	C_2v
908	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
909	Si₃H₈	trisilane
910	LiCN	lithium cyanide	¹Σ	C*V LiCN
911	LiCN	lithium cyanide	¹A^'	C_s
912	LiCN	lithium cyanide	¹Σ	C*V LiNC
913	NaCN	Sodium Cyanide	¹Σ	C_∞v
914	NaCN	Sodium Cyanide	¹A	C_s
915	NaCN	Sodium Cyanide	¹Σ	C_∞v
916	KCN	Potassium cyanide	¹Σ	C_∞v
917	KCN	Potassium cyanide	¹Σ	C_∞v
918	KCN	Potassium cyanide	¹A^'	C_s
919	ZnCN	Zinc monocyanide	²Σ	C_∞v
920	ZnNC	Zinc isocyanide	²Σ	C_∞v
921	AlCN	Aluminum monocyanide
922	AlNC	Aluminum isocyanide
923	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
924	CNN	Diazocarbene
925	NCN	Cyanoimidogen	³Σ_g	D_∞h
926	NCN	Cyanoimidogen	¹Σ_g	D_∞h
927	N₃	azide radical	²Π_g	D_∞h
928	N₃^-	azide anion	¹Σ_G	D_∞h
929	N₃⁺	azide cation	³Σ_g	D_∞h
930	N₃⁺	azide cation	³Σ	C_∞v
931	HCCN	cyanomethylene	³A^"	C_s
932	HCCN	cyanomethylene	³Σ	C_∞v
933	HCCN	cyanomethylene
934	HN₃	hydrogen azide	¹A^'	C_s
935	HN₃⁺	Hydrazoic acid cation
936	HNCNH	diiminomethane	¹A	C₂
937	CH₂NN	diazomethane	¹A₁	C_2v
938	NH₂CN	cyanamide	¹A₁	C_2v
939	HNNNH⁺	1,2-Triazadienium
940	NH₂NN⁺	hydrazoic acid, protonated
941	CH₃CN	Acetonitrile	¹A₁	C_3v
942	CH₃CN^-	acetonitrile anion	²E	C_3v
943	CH₃CN^-	acetonitrile anion	²A^'	C_s
944	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
945	CH₃NC	methyl isocyanide	¹A₁	C_3v
946	CHNCH₂	2H-Azirine
947	CHNHCH	1H-Azirine
948	H₂CCNH	Ethenimine
949	H₂CNCH	methyleneaminomethylene
950	HCCNH₂	Ethynamine
951	HCNCH₂⁺	2H-Azirine cation
952	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
953	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
954	NH₂CNH⁺	cyanamide, cn protonated
955	NH₃CN⁺	cyanamide, amine protonated
956	CH₂CHNH	vinylazine	²A^"	CS cis
957	CH₂CHNH	vinylazine	²A^"	CS trans
958	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
959	NHCHNH₂	aminomethanimine	¹A	C₁
960	C₂H₅N	Aziridine	¹A^'	C₁
961	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
962	CH₃CHNH	ethanimine	¹A^'	CS NH down
963	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
964	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
965	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
966	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
967	CH₃CH₂NH₂	Ethylamine
968	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
969	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
970	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
971	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
972	Li₂O	dilithium oxide	¹Σ_g	D_∞h
973	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
974	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
975	Li₂S	dilithium sulfide	¹A₁	C_2v
976	Na₂O	disodium monoxide	¹Σ_g	Linear
977	Na₂O	disodium monoxide	¹A₁	C_2v
978	Na₂S	Sodium sulfide
979	Na₂S	Sodium sulfide
980	LiO₂	Lithium dioxide
981	NaO₂	Sodium superoxide
982	CCO	Dicarbon monoxide	³Σ	C_∞v
983	CCO	Dicarbon monoxide	¹Π	C_∞v
984	NCO	isocyanato radical	²Π	C_∞v
985	NCO^-	cyanate	¹Σ	C_∞v
986	SCN^-	thiocyanide anion	¹Σ	C_∞v
987	BO₂	Boron dioxide	²A^'	D_∞h
988	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
989	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
990	N₂O	Nitrous oxide	¹Σ	C_∞v
991	N₂O^-	Nitrous oxide anion	²A^'	C_s
992	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
993	NNS	Nitrogen sulfide	¹Σ	C_∞v
994	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
995	CO₂	Carbon dioxide	¹Σ_g	D_∞h
996	CO₂^-	Carbon dioxide anion	²A₁	C_2v
997	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
998	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
999	OCS	Carbonyl sulfide	¹Σ	C_∞v
1000	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1001	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1002	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1003	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1004	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1005	TiO₂	Titanium dioxide	¹A₁	C_2v
1006	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1007	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1008	OCSe	Carbonyl selenide	¹Σ	C_∞v
1009	SCSe	Carbon sulfide selenide
1010	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1011	CSe₂	Carbon diselenide	¹A₁	D_∞h
1012	NO₂	Nitrogen dioxide	²A₁	C_2v
1013	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1014	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1015	PO₂	Phosphorus dioxide	²A₁	C_2v
1016	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1017	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1018	SNO	Nitrogen oxide sulfide
1019	AsO₂	Aresenic dioxide	²A₁	C_2v
1020	O₃	Ozone	¹A₁	C_s
1021	O₃^-	Ozone anion	²B₁	C_2v
1022	O₃⁺	Ozone cation	²A₁	C_2v
1023	SO₂	Sulfur dioxide	¹A₁	C_2v
1024	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1025	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1026	SSO	Disulfur monoxide	¹A^'	C_s
1027	S₃	Sulfur trimer	¹A₁	C_2v
1028	S₃	Sulfur trimer
1029	S₃^-	Sulfur trimer anion	²B₁	C_2v
1030	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1031	SeO₂	Selenium dioxide	¹A₁	C_2v
1032	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1033	HCCO	ketenyl radical	²Π	C_∞v
1034	HCCO	ketenyl radical	²A^"	C_s
1035	HCNO	fulminic acid	¹Σ	C_∞v
1036	HCNO	fulminic acid	¹A^'	C_s
1037	HNCO	Isocyanic acid	¹A^'	C_s
1038	HOCN	cyanic acid	¹A^'	C_s
1039	HNCS	Isothiocyanic acid
1040	HNCS	Isothiocyanic acid
1041	HSCN	thiocyanic acid	¹A^'	C_s
1042	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1043	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1044	HCOO	formate neutral radical	²A^'	C_s
1045	HOCO	Hydrocarboxyl radical	¹A^'	cis
1046	HOCO	Hydrocarboxyl radical	¹A^'	trans
1047	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1048	HNO₂	Nitrous acid	¹A^'	C_s
1049	HNO₂⁺	nitrous acid cation	²A^'	C_s
1050	O₃H⁺	protonated ozone	¹A^'	C_s
1051	O₃H⁺	protonated ozone
1052	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1053	C₂H₂O	Oxirene	¹A₁	C_2v
1054	CH₂CO	Ketene	¹A₁	C_2v
1055	CH₂CO⁺	Ketene cation	²B₁	C_2v
1056	HCCOH	ethynol	¹A^'	C_s
1057	CH₂CS	Thioketene
1058	Be(OH)₂	Beryllium hydroxide
1059	Be(OH)₂	Beryllium hydroxide
1060	Be(OH)₂	Beryllium hydroxide
1061	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1062	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1063	NH₂NO	Nitrosamide	¹A	C₁
1064	CH₂O₂	Dioxirane	¹A₁	C_2v
1065	H₂COO	Dioxymethyl radical	²A^'	C_s
1066	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1067	HCOOH	Formic acid	¹A^'	C_s
1068	HCOOH	Formic acid
1069	H₂O₃	Hydrogen trioxide	¹A	C₂
1070	HSSSH	trisulfane	¹A	C₂
1071	HSSSH	trisulfane	¹A^'	C_s
1072	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1073	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1074	BH₃CO	Borane carbonyl	¹A₁	C_3v
1075	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1076	CH₂CHO	Vinyloxy radical	²A^"	C_s
1077	CH₂COH⁺	ketene, protonated
1078	CH₃CO	Acetyl radical	²A^'	C_s
1079	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1080	CH₂NOH	formaldoxime	¹A^'	C_s
1081	CH₃NO	nitrosomethane	¹A^'	C_s
1082	CHONH₂	formamide	¹A^'	Planar
1083	CHONH₂	formamide	¹A	Non-Planar
1084	CNOH₃	1,2-oxaziridine	¹A	C₁
1085	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1086	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1087	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1088	CHSNH₂	thioformamide
1089	NHCHSH	Methanimidothioic acid
1090	CH₂OOH	CH2OOH radical	²A	C₁
1091	CH₃OO	methylperoxy radical	²A^"	C_s
1092	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1093	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1094	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1095	C₂H₄O⁺	ethylene oxide cation
1096	CH₂CHOH	ethenol	¹A^'	C_s
1097	CH₃CHO	Acetaldehyde	¹A^'	C_s
1098	CH₃CHO⁺	acetaldehyde cation
1099	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1100	C₂H₄S	Thiirane	¹A₁	C_2v
1101	CH₂CHSH	Ethenethiol
1102	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1103	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1104	NH₂CHOH⁺	Formamide, O-protonated
1105	CH₂(OH)₂	methanediol	¹A	C₂
1106	CH₃SSH	Hydrogen methyl disulfide
1107	HSCH₂SH	Methanedithiol
1108	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1109	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1110	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1111	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1112	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1113	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1114	CH₃OCH₂	methoxymethyl radical	²A	C₁
1115	NH₂CH₂OH	aminomethanol
1116	CH₃CH₂OH	Ethanol	¹A^'	C_s
1117	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1118	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1119	CH₃CH₂SH	ethanethiol	¹A	C₁
1120	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1121	CH₃SCH₃⁺	dimethyl sulfide cation
1122	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1123	CuF₂	Copper difluoride	²Π_g	D_∞h
1124	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1125	FCN	Cyanogen fluoride	¹Σ	C_∞v
1126	ClCN	chlorocyanogen	¹Σ	C_∞v
1127	BrCN	Cyanogen bromide	¹Σ	C_∞v
1128	FBO	Boron monofluoride monoxide
1129	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1130	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1131	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1132	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1133	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1134	BeBr₂	Beryllium bromide
1135	CaBr₂	Calcium dibromide
1136	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1137	FCO	Carbonyl fluoride	²A^'	C_s
1138	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1139	ClCO	carbonyl monochloride	²A^'	C_s
1140	BF₂	Boron difluoride radical	²A₁	C_2v
1141	FNO	Nitrosyl fluoride	¹A^'	C_s
1142	ClNO	Nitrosyl chloride	¹A^'	C_s
1143	FNS	Thionitrosyl fluoride	¹A^'	C_s
1144	FSN	Thiazyl fluoride	¹A^'	C_s
1145	OPCl	Phosphorus oxychloride
1146	BrNO	Nitrosyl bromide	¹A^'	C_s
1147	CF₂	Difluoromethylene	¹A₁	D_∞h
1148	CF₂	Difluoromethylene	³B₁	C_2v
1149	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1150	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1151	CFCl	chlorofluoromethylene	¹A^'	C_s
1152	SiF₂	Silicon difluoride	¹A₁	C_2v
1153	SiF₂	Silicon difluoride	³B₁	C_2v
1154	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1155	CCl₂	dichloromethylene	¹A₁	C_2v
1156	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1157	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1158	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1159	GeF₂	Germanium difluoride	¹A₁	C_2v
1160	GeCl₂	Germanium dichloride	¹A₁	C_2v
1161	CBr₂	dibromomethylene	¹A₁	C_2v
1162	CBr₂	dibromomethylene	³B₁	C_2v
1163	FOO⁺	Fluorine dioxide cation
1164	ClOO	chloroperoxy radical	²A^"	C_s
1165	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1166	OClO	Chlorine dioxide	²B₁	D_∞h
1167	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1168	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1169	ClSO	Sulfur chloride oxide	²A^"	C_s
1170	ClS₂	Sulfur chloride	²A^"	C_s
1171	BrOO	Bromine dioxide
1172	OBrO	Bromine dioxide radical	²B₁	C_2v
1173	NF₂	Difluoroamino radical	²B₁	C_2v
1174	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1175	PF₂	Phosphorus difluoride
1176	PF₂⁺	Phosphorus difluoride cation
1177	FClO	chlorosyl fluoride	¹A^'	C_s
1178	F₂O	Difluorine monoxide	¹A₁	C_2v
1179	ClOF	Chlorine hypofluorite	¹A^'	C_s
1180	SF₂	sulfur difluoride	¹A₁	C_2v
1181	SF₂^-	sulfur difluoride anion	²A^'	C_s
1182	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1183	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1184	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1185	SCl₂	Sulfur dichloride	¹A₁	C_2v
1186	SeF₂	Selenium difluoride
1187	BrOCl	Bromine hypochlorite	¹A^'	C_s
1188	SeCl₂	Selenium Dichloride
1189	SBr₂	Sulfur dibromide
1190	SeBr₂	Selenium dibromide
1191	BrOBr	Bromine oxide	¹A₁	C_2v
1192	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1193	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1194	Br₃^-	tribromide anion
1195	SFCl	Sulfur chloride fluoride
1196	HCCF	Fluoroacetylene	¹Σ	C_∞v
1197	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1198	HCCCl	Chloroacetylene	¹Σ	C_∞v
1199	HCCBr	bromoacetylene	¹Σ	C_∞v
1200	HFCO	formyl fluoride	¹A^'	C_s
1201	HFCO⁺	formyl fluoride cation	²A^'	C_s
1202	COHCl	Formyl chloride	¹A^'	C_s
1203	COHBr	Formyl bromide	¹A^'	C_s
1204	BHF₂	Difluoroborane	¹A₁	C_2v
1205	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1206	CHCl₂	dichloromethyl radical	²B₁	C_2v
1207	CHCl₂	dichloromethyl radical	²A^'	C_s
1208	CHF₂	difluoromethyl radical	²A	C_s
1209	CHF₂⁺	difluoromethyl cation
1210	CHFCl	Chlorofluoromethyl radical
1211	CHFCl⁺	Chlorofluoromethyl cation
1212	CHCl₂⁺	dichloromethyl cation
1213	CHBr₂	dibromomethyl radical
1214	HOClO	Chlorous acid	¹A	C₁
1215	NHF₂	difluoramine
1216	NHCl₂	dichloroamine
1217	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1218	CH₂FCl	fluorochloromethane	¹A^'	C_s
1219	SiH₂F₂	difluorosilane
1220	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1221	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1222	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1223	CH₂Br₂	dibromomethane	¹A₁	C_2v
1224	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1225	CH₃MgBr	Methyl Magnesium Bromide
1226	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1227	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1228	C₂H₃Br	vinyl bromide	¹A^'	C_s
1229	CH₂FOH	fluoromethanol
1230	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1231	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1232	CHClCH₃	1-chloroethyl radical	²A	C₁
1233	C₂H₅F	fluoroethane	¹A^'	C_s
1234	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1235	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1236	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1237	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1238	C₄	Carbon tetramer	³Σ_g	D_∞h
1239	C₄	Carbon tetramer
1240	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1241	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1242	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1243	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1244	C₄H₄	cyclobutadiene	¹A_g	D_2h
1245	C₄H₄	Tetrahedrane
1246	C₄H₆	1-Methylcyclopropene	¹A	C₁
1247	C₄H₆	Cyclobutene	¹A₁	C_2v
1248	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1249	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1250	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1251	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1252	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1253	C₄H₈	methylcyclopropane	¹A^'	C_s
1254	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1255	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1256	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1257	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1258	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1259	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1260	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1261	Li₃N	trilithium nitride	¹A^'	D_3h
1262	Li₃N	trilithium nitride	¹A₁	C_3v
1263	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1264	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1265	P₄	Phosphorus tetramer	¹A₁	T_d
1266	As₄	Arsenic tetramer	¹A₁	T_d
1267	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1268	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1269	H₂CNCN	cyanamide, methylene
1270	HNCCNH	Ethenediimine
1271	C₃H₃N	acrylonitrile	¹A^'	C_s
1272	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1273	CH₃N₃	methyl azide	¹A^'	C_s
1274	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1275	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1276	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1277	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1278	CH₅N₃	Guanidine	¹A	C₁
1279	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1280	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1281	H₂NCHCHNH₂	diaminoethylene
1282	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1283	CH₆N₃⁺	guanidinium	¹A₁	D₃
1284	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1285	CH₇N₃	triaminomethane
1286	C₄H₈	cyclobutane	¹A₁	D_2d
1287	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1288	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1289	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1290	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1291	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1292	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1293	N(SiH₃)₃	trisilylamine
1294	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1295	(CH₃)₃NH⁺	protonated trimethyl amine
1296	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1297	Na₂O₂	disodium dioxide
1298	K₂O₂	dipotassium dioxide
1299	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1300	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1301	ONNO	NO dimer	¹A_g	trans C2H
1302	ONNO	NO dimer	¹A₁	cis C2V
1303	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1304	CO₃^--	carbonate	¹A₁^'	D_3h
1305	CS₃^--	Carbonotrithioate
1306	NO₃	Nitrogen trioxide	²B₂	one long, two short
1307	NO₃^-	nitrate anion	¹A₁^'	D_3h
1308	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1309	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1310	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1311	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1312	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1313	SO₃^--	Sulfate dianion
1314	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1315	SeO₃	selenium trioxide	¹A₁^'	D_3h
1316	S₄	Sulfur tetramer
1317	S₄	Sulfur tetramer
1318	S₄	Sulfur tetramer
1319	HCO₃^-	bicarbonate anion
1320	HNO₃	Nitric acid	¹A^'	C_s
1321	HSO₃	Hydroxysulfonyl radical	²A	C₁
1322	NH₂NO₂	nitramide	¹A^'	C_s
1323	C₃H₂O	Propadienal
1324	C₃H₂O	Propadienal
1325	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1326	H₂CO₃	Carbonic acid	¹A₁	C_2v
1327	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1328	H₂SO₃	Sulfurous acid	¹A^'	C_s
1329	C₂H₃NO	Nitrosoethylene
1330	CH₃NCO	methylisocyante
1331	HOCH₂CN	cyanomethanol
1332	CH₃COO^-	acetate anion	¹A^'	eclipsed
1333	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1334	CH₃ONO	Methyl nitrite	¹A^'	C₁
1335	NH₂COOH	Carbamic acid	¹A^'	C_s
1336	NH₂COOH	Carbamic acid	¹A	C₁
1337	H₃AlO₃	Aluminum hydroxide
1338	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1339	C₃H₄O	allenol	¹A^'	C_s
1340	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1341	CH₂CHCHO	Acrolein	¹A^'	C_s
1342	CH₂CHCHO	Acrolein
1343	NH₂CONH₂	Urea	¹A	C₂
1344	NH₂CONH₂	Urea	¹A₁	C_2v
1345	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1346	CH₃COOH	Acetic acid	¹A^'	C_s
1347	CH₃OCHO	methyl formate	¹A^'	C_s
1348	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1349	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1350	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1351	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1352	CH₂C(OH)NH₂	1-amino vinyl alchohol
1353	CH₃C(OH)=NH	Ethaninidic acid
1354	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1355	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1356	CH₃CONH₂	Acetamide	¹A^'	C₁
1357	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1358	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1359	CH₃CSNH₂	Ethanethioamide
1360	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1361	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1362	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1363	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1364	C₃H₅OH	Cyclopropanol	¹A	C₁
1365	C₃H₆O	2-Propen-1-ol	¹A	C₁
1366	C₃H₆O	Acetone enol	¹A^'	C_s
1367	C₃H₆O	Oxetane	¹A₁	C_2v
1368	C₃H₆O	Oxetane	¹A^'	C_s
1369	C₃H₆O	Propylene oxide	¹A	C₁
1370	CH₃CH₂CHO	Propanal	¹A^'	C_s
1371	CH₃COCH₃^-	acetone anion	²A^'	C_s
1372	C₃H₆S	Thietane	¹A^'	C_s
1373	C₃H₆S	Thiirane, methyl-	¹A	C₁
1374	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1375	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1376	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1377	C₃H₇OH	1-Propanol	¹A^'	C_s
1378	C₃H₇OH	1-Propanol
1379	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1380	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1381	Li₂F₂	Lithium fluoride dimer
1382	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1383	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1384	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1385	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1386	FNO₂	Nitryl fluoride	¹A₁	C_2v
1387	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1388	ClNO₂	Nitryl chloride	¹A₁	C_2v
1389	ClONO	chlorine nitrite	¹A^'	CS cis
1390	BrONO	Bromine nitrite	¹A^'	CS trans
1391	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1392	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1393	CF₂O	Carbonic difluoride	¹A₁	C_2v
1394	CF₂O⁺	Carbonic difluoride cation
1395	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1396	CCl₂O	Phosgene	¹A₁	C_2v
1397	Cl₂CS	Thiophosgene	¹A₁	C_2v
1398	COBr₂	Carbonic dibromide	¹A₁	C_2v
1399	BF₃	Borane, trifluoro-	¹A^'	D_3h
1400	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1401	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1402	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1403	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1404	BF₃⁺	boron trifluoride cation
1405	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1406	BClF₂	Chlorodifluoroborane
1407	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1408	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1409	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1410	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1411	BCl₃⁺	Boron Trichloride cation
1412	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1413	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1414	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1415	BBr₃	Boron tribromide	¹A₁^'	D_3h
1416	ClO₃^-	chlorate anion	¹A₁	C_3v
1417	CF₃	Trifluoromethyl radical	²A₁	C_3v
1418	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1419	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1420	CF₂Cl	difluorochloromethyl radical
1421	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1422	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1423	CFCl₂	dichlorofluoromethyl radical
1424	CCl₃	Trichloromethyl radical	²A₁	C₃
1425	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1426	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1427	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1428	CBr₃	tribromomethyl radical
1429	FOOF	Perfluoroperoxide	¹A	C₂
1430	ClO₂F	Chloryl fluoride	¹A^'	C_s
1431	F₂SO	Thionyl Fluoride	¹A^'	C_s
1432	ClOOCl	Dichlorine dioxide	¹A	C₂
1433	FSSF	Difluorodisulfane	¹A	C₂
1434	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1435	SOCl₂	thionyl chloride	¹A^'	C_s
1436	SSCl₂	Thiothionyl chloride
1437	SeOCl₂	selenium oxychloride	¹A^'	C_s
1438	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1439	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1440	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1441	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1442	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1443	NCl₃	nitrogen trichloride	¹A₁	C_3v
1444	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1445	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1446	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1447	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1448	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1449	ClSSCl	Disulfur dichloride	¹A	C₂
1450	SF₃	Sulfur trifluoride	²A^'	C_s
1451	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1452	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1453	BrF₃	Bromine trifluoride	¹A₁	C_2v
1454	HClO₃	Chloric Acid	¹A^'	C_s
1455	HClO₃	Chloric Acid	¹A	C₁
1456	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1457	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1458	SiHF₃	trifluorosilane
1459	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1460	CDCl₃	trichloromethane-d	¹A₁	C_3v
1461	CHCl₃	Chloroform	¹A₁	C_3v
1462	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1463	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1464	CHFClBr	fluorochlorobromomethane	¹A	C₁
1465	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1466	CHBr₂F	dibromofluoromethane
1467	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1468	CHBr₃	bromoform	¹A₁	C_3v
1469	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1470	AsF₃H⁺	Arsenic trifluoride, protonated
1471	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1472	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1473	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1474	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1475	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1476	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1477	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1478	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1479	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1480	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1481	CH₃COF	Acetyl fluoride	¹A^'	NULL
1482	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1483	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1484	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1485	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1486	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1487	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1488	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1489	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1490	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1491	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1492	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1493	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1494	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1495	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1496	CH₂CHCH₂F	Allyl Fluoride
1497	CH₂CHCH₂F	Allyl Fluoride
1498	CH₃CHCHF	trans-1-Fluoro-1-propene
1499	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1500	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1501	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1502	CH₂FCH₂OH	2-fluoroethanol
1503	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1504	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1505	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1506	CH₂FCH₂CH₃	1-Fluoropropane
1507	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1508	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1509	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1510	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1511	B₅H₉	pentaborane9
1512	C₅H₄	pentatetraene
1513	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1514	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1515	C₅H₆	Propellane	¹A₁	D_3h
1516	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1517	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1518	C₅H₈	1,4-Pentadiene	¹A	C₂
1519	C₅H₈	1-pentyne	¹A^'	C_s
1520	C₅H₈	Bicyclo[1.1.1]pentane
1521	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1522	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1523	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1524	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1525	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1526	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1527	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1528	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1529	C₄H₄N	pyrrolide radical	²A₂	C_2v
1530	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1531	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1532	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1533	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1534	C₄H₅N	Pyrrole	¹A₁	C_2v
1535	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1536	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1537	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1538	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1539	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1540	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1541	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1542	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1543	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1544	B₂O₃	diboron trioxide
1545	B₂O₃	diboron trioxide
1546	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1547	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1548	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1549	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1550	PO₄^---	phosphate	¹A₁	T_d
1551	HOONO₂	peroxy nitric acid	¹A	C₁
1552	HSO₄^-	bisulfate anion	¹A^'	C_s
1553	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1554	CHOOCHO	diformyl ether
1555	H₂SeO₄	Selenic acid	¹A	C₂
1556	C₃H₃NO	Isoxazole	¹A^'	C_s
1557	C₃H₃NO	Oxazole	¹A^'	C_s
1558	C₃H₃NS	Thiazole
1559	H₃PO₄	Phosphoric Acid	¹A	C₃
1560	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1561	C₄H₄Se	selenophene
1562	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1563	C₃H₄O₂	propanedial	¹A	C₁
1564	C₃H₄O₂	propenalol	¹A^'	C_s
1565	HOCHCCHOH	allenediol	¹A	C₂
1566	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1567	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1568	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1569	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1570	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1571	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1572	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1573	CH₂CHSCHCH₂	Divinyl sulfide
1574	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1575	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1576	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1577	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1578	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1579	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1580	C₄H₁₀O	1-Butanol	¹A^'	C_s
1581	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1582	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1583	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1584	C₄H₉SH	1-Butanethiol
1585	FNO₃	Fluorine nitrate	¹A^'	C_s
1586	ClONO₂	Chlorine nitrate	¹A^'	C_s
1587	BrONO₂	Bromine nitrate	¹A^'	C_s
1588	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1589	ClO₄^-	perchlorate anion	¹A₁	T_d
1590	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1591	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1592	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1593	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1594	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1595	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1596	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1597	CF₄	Carbon tetrafluoride	¹A₁	T_d
1598	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1599	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1600	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1601	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1602	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1603	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1604	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1605	CCl₄	Carbon tetrachloride	¹A₁	T_d
1606	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1607	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1608	CBrCl₂F	bromodichlorofluoromethane
1609	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1610	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1611	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1612	CBr₂ClF	dibromochlorofluoromethane
1613	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1614	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1615	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1616	CBr₄	Carbon tetrabromide	¹A₁	T_d
1617	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1618	GeBr₄	Germanium tetrabromide
1619	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1620	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1621	SeF₄	Selenium tetrafluoride
1622	SCl₄	Sulfur tetrachloride
1623	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1624	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1625	HClO₄	perchloric acid	¹A	C_s
1626	CF₃OH	trifluoromethanol	¹A^'	C_s
1627	CH₂ClCCCl	1,3-dichloropropyne
1628	CHCl₂CCH	3,3-dichloropropyne
1629	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1630	CHCl₂CHO	dichloroacetaldehyde
1631	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1632	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1633	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1634	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1635	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1636	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1637	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1638	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1639	CH₂FCH₂CH₂F	1,3-difluoropropane
1640	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1641	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1642	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1643	C₂H₂N₂O	Furazan
1644	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1645	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1646	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1647	C₆H₄	Benzyne	¹A₁	C_2v
1648	C₆H₅^-	phenyl anion	¹A₁	C_2v
1649	C₆H₆	Prismane
1650	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1651	C₆H₆	Benzvalene	¹A₁	C_2v
1652	C₆H₆	Dewar Benzene
1653	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1654	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1655	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1656	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1657	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1658	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1659	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1660	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1661	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1662	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1663	C₆H₁₂	hex-1-ene	¹A^'	C_s
1664	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1665	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1666	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1667	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1668	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1669	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1670	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1671	C₃H₂O₃	vinylene carbonate
1672	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1673	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1674	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1675	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1676	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1677	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1678	C₅H₆O	2H-Pyran
1679	C₅H₆O	2-methylfuran	¹A^'	C_s
1680	C₅H₆O	3-Methylfuran	¹A^'	C_s
1681	C₅H₆O	Pentadienal
1682	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1683	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1684	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1685	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1686	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1687	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1688	C₃H₇ONO	Propyl nitrite	¹A	C₁
1689	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1690	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1691	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1692	C₅H₈O	Cyclopentanone	¹A	C₂
1693	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1694	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1695	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1696	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1697	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1698	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1699	C₅H₁₂O	3-Pentanol	¹A	C₁
1700	C₄F₂	difluorobutadiyne
1701	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1702	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1703	C₂ClF₃	Ethene, chlorotrifluoro-
1704	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1705	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1706	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1707	C₂Br₄	tetrabromoethene
1708	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1709	SiF₅^-	silicon pentafluoride anion
1710	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1711	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1712	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1713	SF₅	Sulfur pentafluoride	²A₁	C_4v
1714	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1715	BrF₅	bromine pentafluoride	¹A₁	C_4v
1716	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1717	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1718	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1719	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1720	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1721	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1722	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1723	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1724	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1725	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1726	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1727	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1728	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1729	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1730	C₄H₈O₂	Butanoic acid	¹A	C₁
1731	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1732	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1733	C₇H₈	Norbornadiene	¹A₁	C_2v
1734	C₇H₁₂	Norbornane	¹A₁	C_2v
1735	C₇H₁₄	cycloheptane	¹A	C₂
1736	CH(CN)₃	tricyanomethane
1737	HN=C=C(CN)₂	Dicyanoketenimine
1738	C₆H₁₃N	cyclohexanamine	¹A	C₁
1739	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1740	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1741	C₅H₈O₂	Acetylacetone	¹A	C₂
1742	C₇H₁₀	Norbornene
1743	C₆H₁₂O	Oxepane
1744	F₂CCCF₂	tetrafluoroallene
1745	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1746	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1747	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1748	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1749	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1750	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1751	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1752	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1753	C₈H₆	Calicene	¹A₁	C_2v
1754	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1755	C₈H₆	Pentalene	¹A_g	C_2h
1756	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1757	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1758	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1759	S₄N₄	Tetrasulfur tetranitride
1760	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1761	C₅H₉NO₂	Proline	¹A	C₁
1762	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1763	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1764	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1765	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1766	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1767	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1768	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1769	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1770	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1771	C₆H₄Cl₂	1,4-dichlorobenzene
1772	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1773	C₉H₈	Indene	¹A^'	C_s
1774	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1775	C₉H₂₀	Nonane	¹A₁	C_2v
1776	C(CN)₄	tetracyanomethane	¹A₁	T_d
1777	C₅H₄N₄	purine	¹A	C_s
1778	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1779	C₆H₅COOH	benzoic acid	¹A^'	C_s
1780	CH₃COC₆H₅	acetophenone	¹A	C₁
1781	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1782	C₃F₆	hexafluoropropene
1783	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1784	C₈H₁₈O	1-Octanol
1785	C₁₀H₈	Azulene	¹A₁	C_2v
1786	C₁₀H₈	naphthalene	¹A_g	D_2h
1787	C₁₀H₁₀	bullvalene
1788	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1789	C₁₀H₂₂	Decane	¹A_G	C_2h
1790	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1791	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1792	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1793	C₁₂H₈	biphenylene	¹A_g	D_2h
1794	C₁₂H₁₀	Heptalene	¹A	C₂
1795	S₂F₁₀	disulphur decafluoride
1796	C₁₃H₁₀	Fluorene
1797	C₁₄H₁₄	Bibenzyl	¹A	C₂
1798	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1799	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1800	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1801	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	LiH^-	lithium hydride anion	lih-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	BeH^-	berylium monohydride anion	beh-
8	ZnH	Zinc monohydride	znh
9	BH^-	boron monohydride anion	bh-
10	BH⁺	boron monohydride cation	bh+
11	Ti^-	Titanium atom anion	ti-
12	Ti⁺	Titanium atom cation	ti+
13	Sn	Tin atom	sn
14	Sn⁺	Tin cation	sn+
15	CH^-	methylidyne anion	ch-
16	CH⁺	Methylidyne cation	ch+
17	SiH₄⁺	Silane cation	sih4+
18	SnH₄	Stannane	snh4
19	Sb	Antimony atom	sb
20	NH^-	Imidogen anion	nh-
21	SbH	Antimony monohydride	sbh
22	SbH₃	Stibine	sbh3
23	Cr	Chromium atom	cr
24	Te	Tellurium atom	te
25	Te⁺	Tellurium atom cation	te+
26	TeH	Telluryl radical	teh
27	H₂Te	Hydrogen Telluride	h2te
28	Mn	Manganese atom	mn
29	I	Iodine atom	iodine
30	I^-	Iodine atom anion	iodine-
31	I⁺	Iodine atom cation	iodine+
32	HI	Hydrogen iodide	hi
33	HI⁺	Hydrogen iodide cation	hi+
34	H₂I⁺	Iodonium	h2i+
35	Fe	Iron atom	fe
36	Xe	Xenon atom	xe
37	NeH	neon hydrogen	neh
38	NeH⁺	neon hydrogen cation	neh+
39	XeH⁺	Xenon, protonated	xeh+
40	Co	Cobalt atom	cobalt
41	Ni	Nickel atom	ni
42	Li₂⁺	lithium diatomic cation	li2+
43	Cu₂	Copper diatomic	cu2
44	Be₂^-	Beryllium diatomic anion	be2-
45	C₂H⁺	Ethynyl cation	c2h+
46	ZnCH₃	Zinc monomethyl	znch3
47	AlN^-	aluminum mononitride anion	aln-
48	BN⁺	boron nitride cation	bn+
49	CP⁺	carbon monophosphide cation	cp+
50	TiN	Titanium mononitride	tin
51	PN⁺	phosphorus nitride cation	pn+
52	SbN	Antimony nitride	sbn
53	HNB	hydrogen nitrogen boron	hnb
54	CH₃NH₃⁺	protonated methylamine	ch3nh3+
55	NaO^-	sodium oxide anion	nao-
56	BO^-	boron monoxide anion	bo-
57	BO⁺	boron monoxide cation	bo+
58	CS⁺	carbon monosulfide cation	cs+
59	CSe⁺	Carbon monoselenide cation	cse+
60	TeO	Tellurium monoxide	teo
61	Te₂	Tellurium diatomic	te2
62	HCS^-	Thioformyl anion	hcs-
63	H₂ONH₃	Water Ammonia Dimer	h2onh3
64	LiI	Lithium Iodide	lii
65	NaI	Sodium Iodide	nai
66	KI	Potassium Iodide	ki
67	CaF	Calcium monofluoride	caf
68	CaCl	calcium monochloride	cacl
69	ZnF^-	Zinc monofluoride anion	znf-
70	ZnF⁺	Zinc monofluoride cation	znf+
71	ZnCl	Zinc monochloride	zncl
72	BF^-	Boron monofluoride anion	bf-
73	BF⁺	Boron monofluoride cation	bf+
74	AlI	Aluminum monoiodide	ali
75	CF^-	carbon monofluoride anion	cf-
76	CF⁺	carbon monofluoride cation	cf+
77	SbF	Antimony monofluoride	sbf
78	SbCl	Antimony monochloride	sbcl
79	IO	Iodine monoxide	io
80	ClF^-	clorine monofluoride anion	clf-
81	IF	Iodine monofluoride	if
82	ICl	Iodine monochloride	icl
83	IBr	Iodine monobromide	ibr
84	I₂	Iodine diatomic	i2
85	I₂⁺	Iodine diatomic cation	i2+
86	HOI	Hypoiodous acid	hoi
87	FHF	Hydrogen difluoride	fhf
88	H₂F₂	Hydrogen fluoride dimer	h2f2
89	CH₃I	methyl iodide	ch3i
90	SiH₃I	Silyl Iodide	sih3i
91	C₃H₃⁺	cyclopropenyl cation	cpr+
92	CuCN	Copper cyanide	cucn
93	HCNN	diazomethyl radical	hcnn
94	CH₂N₂	diazirine	ch2n2
95	CH₂CHNH₂	aminoethene	aminoethene
96	NH₂BHNH₂	diaminoborane	nh2bhnh2
97	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
98	CNO^-	fulminate	cno-
99	SCN	thiocyanato radical	scn
100	SCTe	Carbon sulfide Telluride	scte
101	NSO	sulfinyl amidogen	NSO
102	TeO₂	Tellurium Dioxide	teo2
103	CS₂H⁺	Carbon disulfide, protonated	cs2h+
104	HCO₂^-	formate anion	hco2-
105	HNNO	nitrosoazane	hnno
106	CH₃CO^-	Acetyl anion	ch3co-
107	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
108	CH₃OOH	Methyl peroxide	ch3ooh
109	H₂OH₂CO	water formaldehyde dimer	h2oh2co
110	CH₃OHH₂O	methanol water dimer	ch3ohh2o
111	H₂OCH₃OH	water methanol dimer	h2och3oh
112	ZnF₂	Zinc difluoride	znf2
113	ICN	Cyanogen iodide	icn
114	ZnCl₂	Zinc dichloride	zncl2
115	INO	Nitrosyl iodide	ino
116	FOO	Dioxygen monofluoride radical	foo
117	I₃^-	triiodide	i3-
118	CH₂FI	fluoroiodomethane	ch2fi
119	CH₂ClI	chloroiodomethane	ch2cli
120	CH₂BrI	bromoiodomethane	ch2bri
121	CH₂I₂	Diiodomethane	ch2i2
122	CH₂CHF⁺	fluoroethene cation	ch2chf+
123	C₂H₃I	Vinyl iodide	c2h3i
124	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
125	C₂H₅I	Ethyl iodide	c2h5i
126	XeF₂	Xenon difluoride	xef2
127	H₂CCCCH₂	Butatriene	h2cccch2
128	CH₃CCCH₃	2-Butyne	c503173
129	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
130	B(CH₃)₃	trimethylborane	bme3
131	C(CH₃)₃	Tert-butyl radical	tbutyl
132	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
133	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
134	SiH(CH₃)₃	trimethylsilane	trimsi
135	C₃H₇N	Azetidine	azet
136	Li₂O₂	dilithium dioxide	li2o2
137	CO₃	Carbon trioxide	co3
138	TeO₃	Tellurium trioxide	teo3
139	C₂H₂CO	cyclopropenone	c2h2co
140	HCCCHO	2-propynal	hcccho
141	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
142	H₂CS₃	thiocarbonic acid	h2cs3
143	H₃BO₃	Boric acid	h3bo3
144	C₃H₄O	2-Propyn-1-ol	c107197
145	C₃H₄O	Methylketene	c6004440
146	NH₂CONH₂⁺	Urea cation	urea+
147	NH₂CSNH₂	Thiourea	thiourea
148	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
149	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
150	HCOOHH₂O	Formic acid water dimer	hcoohh2o
151	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
152	CH₃COCH₃	Acetone	acetone
153	C₂H₆O₂	1,2-Ethanediol	ethdiol
154	CH₃SOCH₃	Dimethyl sulfoxide	dmso
155	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
156	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
157	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
158	C₃H₇SH	1-Propanethiol	prsh
159	CH₃CHSHCH₃	2-Propanethiol	isoprsh
160	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
161	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
162	Na₂F₂	Sodium Fluoride Dimer	na2f2
163	AlBr₃	Aluminum Bromide	albr3
164	ClO₃	Chlorine trioxide	clo3
165	BrO₃^-	Bromate anion	bro3-
166	SiCl₃	trichlorosilyl radical	sicl3
167	SbF₃	Antimony Trifluoride	sbf3
168	SbCl₃	Antimony Trichloride	sbcl3
169	AsBr₃	Arsenic tribromide	asbr3
170	NI₃	Nitrogen triiodide	ni3
171	PI₃	Phosphorus triiodide	pi3
172	IF₃	iodone trifluoride	if3
173	CHF₂I	difluoroiodomethane	chf2i
174	CHFClI	fluorochloroiodomethane	chfcli
175	CHCl₂I	dichloroiodomethane	chcl2i
176	CHI₃	Iodoform	chi3
177	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
178	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
179	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
180	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
181	CH₂CFCH₃	2-fluoropropene	2fpro
182	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
183	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
184	C₅H₆	1,3-Cyclopentadiene	c542927
185	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
186	C₅H₆	3-Penten-1-yne, (E)-	c2004695
187	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
188	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
189	C₅H₆	Cyclopropylacetylene	c6746947
190	C₅H₇	1,3-pentadienyl radical	pdyl
191	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
192	C₅H₈	1,2-Pentadiene	c591957
193	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
194	C₅H₈	1,3-Pentadiene, (E)-	c2004708
195	C₅H₈	2,3-Pentadiene	c591968
196	C₅H₈	Cyclobutane, methylene-	c1120565
197	C₅H₈	Cyclopentene	c142290
198	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
199	C₅H₁₀	1-Butene, 2-methyl-	c563462
200	C₅H₁₀	2-Butene, 2-methyl-	c513359
201	C₅H₁₀	2-Pentene, (E)-	c646048
202	C₅H₁₀	2-Pentene, (Z)-	c627203
203	C₅H₁₀	Cyclopentane	c287923
204	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
205	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
206	C₅H₁₂	Butane, 2-methyl-	buta2
207	C₅H₁₂	Pentane	pentane
208	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
209	C₃H₂N₂	Malononitrile	c3h2n2
210	C₂H₃N₃	1H-1,2,4-Triazole	c288880
211	C₃H₄N₂	1H-Pyrazole	1hpyraz
212	C₄H₅N	(E)-2-Butenenitrile	c627269
213	C₄H₅N	(Z)-2-Butenenitrile	c1190767
214	C₄H₅N	2H-pyrrole	pyrrole2
215	C₄H₅N	3H-pyrrole	pyrrole3
216	C₄H₅N	Cyclopropanecarbonitrile	c5500210
217	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
218	C₃H₆N₂	3-Aminopropionitrile	c151188
219	C₅H₈	Bicyclo[2.1.0]pentane	c185944
220	C₅H₈	Spiropentane	c157404
221	C₄H₉N	Cyclobutylamine	cbam
222	C₄H₉N	Pyrrolidine	pyrrolidine
223	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
224	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
225	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
226	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
227	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
228	SO₄^--	sulfate	so4--
229	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
230	CHOCOOH	oxo acetic acid	oaa
231	H₂SO₄	Sulfuric acid	h2so4
232	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
233	CH₃NO₃	Methyl nitrate	ch3no3
234	C₄H₄O	Furan	furan
235	C₄H₄O⁺	Furan cation	furan+
236	C₄H₄S	Thiophene	furans
237	C₃H₄O₂	β–Propiolactone	beta
238	C₃H₄O₂	2-Propenoic acid	propenoic2
239	C₂H₄O₃	trioxolane124	triox
240	CH₂CHCONH₂	Acrylamide	c79061
241	CH₅N₃S	Hydrazinecarbothioamide	c79196
242	H₂NCH₂COOH	Glycine	glycine
243	C₄H₆O	cis-2-butenal	butenal2c
244	C₄H₆O	Cyclobutanone	cbutone
245	C₄H₆O	Furan, 2,3-dihydro-	furan23h
246	CHOCHCHCH₃	2-Butenal	butenal2
247	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
248	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
249	C₂H₆N₂O	Urea, methyl-	c598505
250	C₃H₆O₂	1,3-Dioxolane	dioxolane
251	C₃H₇NO	dimethylformamide	dmf
252	C₃H₇NO	Propanamide	propanam
253	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
254	C₄H₈O	Cyclobutanol	c2919235
255	C₄H₈O	Furan, tetrahydro-	thf
256	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
257	CH₃COCH₂CH₃	2-Butanone	buta2one
258	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
259	CHOCH₂CH₂CH₃	Butanal	butanal
260	C₃H₈O₂	1,3-Propanediol	c504632
261	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
262	C₃H₈O₂	Methane, dimethoxy-	c109875
263	C₃H₈O₂	Propylene glycol	c57556
264	C₃H₈S₂	1,3-Propanedithiol	c109808
265	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
266	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
267	C₄H₁₀O	Ethoxy ethane	etoet
268	C₄H₁₀O	Propane, 2-methoxy-	c598538
269	C₄H₁₀O⁺	1-Butanol cation	butanol1+
270	C₂H₅SC₂H₅	Diethyl sulfide	etset
271	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
272	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
273	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
274	CCl₄⁺	Carbon tetrachloride cation	ccl4+
275	CF₃I	trifluoroiodomethane	cf3i
276	CCl₃I	trichloroiodomethane	ccl3i
277	CFClBrI	fluorochlorobromoiodomethane	cfclbri
278	CF₂I₂	difluorodiiodomethane	cf2i2
279	CCl₂I₂	dichlorodiiodomethane	ccl2i2
280	CBr₃I	tribromoiododmethane	cbr3i
281	CI₄	tetraiodomethane	ci4
282	SiI₄	silicon tetraiodide	sii4
283	CHClCCl₂	Trichloroethylene	chclccl2
284	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
285	HSO₃F	Fluorosulfonic acid	hso3f
286	CHClCCHCl	1,3-dichloroallene	chclcchcl
287	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
288	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
289	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
290	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
291	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
292	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
293	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
294	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
295	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
296	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
297	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
298	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
299	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
300	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
301	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
302	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
303	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
304	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
305	C₄H₉F	1-fluorobutane	butaf1
306	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
307	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
308	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
309	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
310	XeF₄	Xenon tetrafluoride	xef4
311	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
312	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
313	C₆H₅	phenyl	phenyl
314	C₆H₆	2,4-Hexadiyne	hexadiyne
315	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
316	C₆H₆	Benzene	benzene
317	C₆H₆⁺	Benzene cation	c6h6+
318	C₆H₈	(E)-hexa-1,3,5-triene	c821078
319	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
320	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
321	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
322	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
323	C₆H₈	3-Methylenecyclopentene	c930267
324	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
325	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
326	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
327	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
328	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
329	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
330	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
331	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
332	C₆H₁₀	1-Hexyne	hexyne1
333	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
334	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
335	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
336	C₆H₁₀	2-Hexyne	c764352
337	C₆H₁₀	cyclohexene	cyclohexene
338	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
339	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
340	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
341	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
342	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
343	C₆H₁₂	(E)-2-Hexene	e2hexene
344	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
345	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
346	C₆H₁₂	(Z)-hex-2-ene	z2hexene
347	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
348	C₆H₁₂	3-methylenepentane	c760214
349	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
350	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
351	C₆H₁₂	Cyclohexane	cyclohexane
352	C₆H₁₂	Cyclopentane, methyl-	c96377
353	C₆H₁₂	Ethylcyclobutane	c4806615
354	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
355	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
356	C₆H₁₄	Hexane	hexane
357	C₆H₁₄	Pentane, 2-methyl-	penta2
358	C₆H₁₄	Pentane, 3-methyl-	penta3
359	C₄N₂	2-Butynedinitrile	c4n2
360	C₂H₂N₄	sym-tetrazine	ttz
361	C₃H₃N₃	1,3,5-Triazine	triazine135
362	CH₃N₅	5-Aminotetrazole	c4418615
363	C₄H₄N₂	1,3-Diazine	diazine13
364	C₄H₄N₂	Pyrazine	pyrazine
365	C₄H₄N₂	Pyridazine	pyridazine
366	C₄H₄N₂	Succinonitrile	c110612
367	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
368	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
369	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
370	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
371	C₅H₅N	E-2,4-pentadienenitrile	bdcn
372	C₅H₅N	Pyridine	pyridine
373	B₃N₃H₆	borazine	borazine
374	C₆H₆	Fulvene	fulvene
375	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
376	C₅H₇N	(E)-2-Pentenenitrile	c26294984
377	C₅H₇N	(E)-3-Pentenenitrile	c16529661
378	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
379	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
380	C₅H₇N	Cyclobutanecarbonitrile	c4426113
381	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
382	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
383	C₅H₉N	Pentanenitrile	c110598
384	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
385	C₅H₁₁N	Cyclopentanamine	cypentam
386	C₅H₁₁N	Piperidine	piper
387	C₄H₁₂N₂	1,2-Butanediamine	c4426486
388	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
389	Li₂CO₃	Lithium Carbonate	li2co3
390	C₂O₄^--	oxalate anion	c2o4
391	C₂H₃NO₃	Oxamic acid	oxamic
392	C₄H₄O₂	2(5H)-Furanone	furanone
393	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
394	C₂H₄N₂O₂	Oxalamide	oxalamide
395	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
396	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
397	C₄H₅NO	3-Methylisoxazole	isox3m
398	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
399	C₄H₅NS	4-Methylthiazole	c693958
400	C₅H₆S	Thiophene, 2-methyl-	c554143
401	C₅H₆S	Thiophene, 3-methyl-	c616444
402	C₄H₆O₂	2,3-Butanedione	c431038
403	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
404	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
405	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
406	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
407	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
408	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
409	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
410	C₄H₆OS	Vinyl sulfoxide	c1115157
411	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
412	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
413	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
414	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
415	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
416	C₄H₇NO	2-Pyrrolidinone	c616455
417	C₄H₇NO	Methacrylamide	c79390
418	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
419	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
420	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
421	NH₂COOC₂H₅	Urethane	urethane
422	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
423	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
424	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
425	NH₂CONHC₂H₅	Urea, ethyl-	c625525
426	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
427	C₄H₈O₂	1,4-Dioxane	dioxan14
428	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
429	C₄H₈OS	s-Ethyl thioacetate	c625605
430	C₃H₈O₃	1,2,3-Propanetriol	glycerin
431	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
432	C₄H₉NO	Butanamide	c541355
433	C₄H₉NO	Propanamide, 2-methyl-	c563837
434	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
435	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
436	C₅H₁₀O	2-Pentanone	mpk
437	C₅H₁₀O	Cyclopentanol	c96413
438	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
439	C₅H₁₀O	Pentanal	pal
440	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
441	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
442	C₅H₁₀S	Cyclopentanethiol	c1679078
443	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
444	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
445	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
446	C₄H₁₀O₂	1,3-Butanediol	budiol13
447	C₄H₁₀O₂	1,4-Butanediol	budiol14
448	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
449	C₄H₁₀OS	Diethyl sulfoxide	c70291
450	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
451	C₄H₁₁NO	Diethylhydroxylamine	c3710847
452	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
453	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
454	C₅H₁₂O	1-Pentanol	pentanol1
455	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
456	C₅H₁₂O	2-Pentanol	peol2
457	C₅H₁₂O	Butane, 1-methoxy-	meobu
458	C₅H₁₂O	Propane, 1-ethoxy-	proet
459	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
460	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
461	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
462	C₅H₁₂S	1-Pentanethiol	c110667
463	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
464	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
465	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
466	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
467	C₅H₁₂S	Ethyl propyl sulfide	c4110503
468	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
469	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
470	CF₃CN	Acetonitrile, trifluoro-	cf3cn
471	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
472	B₂F₄	Diboron tetrafluoride	b2f4
473	C₂F₄	Tetrafluoroethylene	c2f4
474	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
475	C₂FCl₃	fluorotrichloroethene	c2fcl3
476	C₂Cl₄	Tetrachloroethylene	c2cl4
477	PCl₅	Phosphorus pentachloride	pcl5
478	SbCl₅	Antimony pentachloride	sbcl5
479	ClF₅	chlorinepentafluoride	clf5
480	IF₅	pentafluoroiodine	if5
481	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
482	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
483	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
484	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
485	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
486	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
487	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
488	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
489	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
490	C₆H₅CH₂	benzyl radical	benzyl
491	C₆H₅CH₃	toluene	toluene
492	C₇H₈	cycloheptatriene	cht
493	C₇H₈	Quadricyclane	qucy
494	C₇H₁₆	2-methylhexane	2mhex
495	C₇H₁₆	3-methylhexane	hex3m
496	C₇H₁₆	heptane	heptane
497	C₆H₇N	2-Methylpyridine	mp
498	C₆H₅NH₂	aniline	aniline
499	C₆H₁₃N	2-Methylpiperidine	pip2m
500	C₆H₁₅N	triethylamine	tea
501	N₂O₅	Dinitrogen pentoxide	n2o5
502	C₄H₂O₃	Maleic Anhydride	malan
503	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
504	C₅H₄O₂	furfural	furfural
505	C₆H₅O	phenoxy radical	phenoxy
506	C₅H₅NO	2(1H)-Pyridinone	c72762006
507	C₅H₅NO	2(3H)-Pyridinone	c9000048
508	C₅H₅NO	2(5H)-Pyridinone	c9000037
509	C₅H₅NO	2-Pyridinol	c109104
510	C₅H₅NO	3(2H)-Pyridinone	c9000004
511	C₅H₅NO	3(4H)-Pyridinone	c9000026
512	C₅H₅NO	3(6H)-Pyridinone	c9000015
513	C₅H₅NO	3-Pyridinol	c109002
514	C₅H₅NO	4(1H)-Pryidinone	c9000060
515	C₅H₅NO	4(3H)-Pryidinone	c9000059
516	C₅H₅NO	4-Pyridinol	c626642
517	C₆H₅OH	phenol	phenol
518	C₆H₆O	2,4-Cyclohexadienone	c24599573
519	C₆H₅SH	Benzenethiol	phsh
520	C₄H₈O₂S	Sulfolane	sulfolane
521	CH(C₂H₃)₃	trivinyl methane	tvm
522	C₆H₁₀O	cyclohexanone	chexo
523	C₆H₁₂O	hexanal	c6h12o
524	C₃H₇OC₃H₇	di-n-propyl ether	propr
525	CF₃COCl	trifluoroacetyl chloride	cf3cocl
526	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
527	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
528	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
529	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
530	C₆H₅F	Fluorobenzene	bzf
531	C₆H₅Cl	chlorobenzene	bzcl
532	C₆H₅Br	bromobenzene	bzbr
533	C₆H₅CCH	phenylacetylene	phac
534	C₆H₅CHCH₂	Styrene	styrene
535	C₈H₈	cubane	cubane
536	C₈H₈	cyclooctatetraene	cot
537	C₆H₅CH₂CH₃	Ethylbenzene	etbz
538	CH₃C₆H₄CH₃	meta-xylene	mxylene
539	CH₃C₆H₄CH₃	paraxylene	pxylene
540	C₈H₁₆	cyclooctane	cyclooct
541	C₈H₁₈	Octane	c8h18
542	C₆H₅CN	phenyl cyanide	phcn
543	C₄O₄^--	squarate dianion	c4o4--
544	S₈	Octasulfur	s8
545	C₆H₄O₂	parabenzoquinone	pbq
546	C₄H₄N₂O₂	Uracil	uracil
547	C₆H₅OCH₃	Anisole	anisole
548	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
549	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
550	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
551	C₂F₆	hexafluoroethane	c2f6
552	IF₇	Iodine heptafluoride	if7
553	C₆H₄F₂	metadifluorobenzene	mdfb
554	C₆H₄F₂	orthodifluorobenzene	odfb
555	C₆H₄F₂	1,4-difluorobenzene	pdfb
556	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
557	C₉H₁₂	n-propyl benzene	prbz
558	C₈H₇N	Indole	indole
559	C₆H₅NO₂	Nitrobenzene	c6h5no2
560	C₁₀H₁₆	adamantane	adamantane
561	C₆N₄^-	tetracyanoethylene anion	tcne-
562	C₃F₈	perfluoropropane	c3f8
563	Fe(CO)₅	Iron pentacarbonyl	ipc
564	Fe(C₅H₅)₂	ferrocene	fecp2
565	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
566	C₁₂H₈	Acenaphthylene	acenaph
567	C₁₂H₁₀	biphenyl	biphenyl
568	C₆H₁₂O₆	Inositol	inositol
569	C₆F₆	hexafluorobenzene	c6f6
570	C₁₄H₁₀	Anthracene	anth
571	C₁₄H₁₀	Phenanthrene	phenanthrene
572	C₁₈H₁₂	Tetracene	tetracene
573	C₂₄H₁₂	Coronene	coronene
574	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