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

List of which calculations are completed at CCD /6-311G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	I	Iodine atom	²P	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	HI	Hydrogen iodide	¹Σ	C_∞v
277	HI⁺	Hydrogen iodide cation
278	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
279	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
280	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
281	H₂I⁺	Iodonium
282	Ne	Neon atom	¹S	K_h
283	Ne	Neon atom
284	Ne^-	Neon atom anion	²S	K_h
285	Ne⁺	Neon atom cation	²P	K_h
286	Ar	Argon atom	¹S	K_h
287	Ar^-	Argon atom anion	²S	K_h
288	Ar⁺	Argon atom cation	²P	K_h
289	Kr	Krypton atom	¹S	K_h
290	Kr⁺	Krypton cation	²P	K_h
291	HeLi⁺	Helium Lithium cation
292	NeH	neon hydrogen	²Σ	C_∞v
293	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
294	ArH⁺	Argon hydride cation	¹Σ	C_∞v
295	KrH⁺	Protonated Krypton	¹Σ	C_∞v
296	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
297	Li₂	Lithium diatomic	¹Σ_g	D_∞v
298	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
299	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
300	NaLi	lithium sodium	¹Σ	C_∞v
301	NaLi^-	lithium sodium anion	²Σ	C_∞v
302	NaLi⁺	lithium sodium cation	²Σ	C_∞v
303	LiK	Lithium Potassium	¹Σ	C_∞v
304	Na₂	Sodium diatomic	¹Σ_g	D_∞h
305	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
306	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
307	NaK	Sodium Potassium	¹Σ	C_∞v
308	NaK⁺	Sodium Potassium diatomic cation		1
309	K₂	Potassium diatomic	¹Σ_g	D_∞h
310	Cu₂	Copper diatomic	¹Σ_g	D_∞h
311	LiBe	Lithium Beryllium	²Σ	C_∞v
312	LiMg	Lithium magnesium	²Σ	C_∞v
313	NaBe	Sodium Beryllium	²Σ	C_∞v
314	NaMg	Sodium Magnesium	²Σ	C_∞v
315	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
316	Be₂	Beryllium diatomic	³Π_g	D_∞h
317	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
318	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
319	BeMg	Beryllium Magnesium	¹Σ	C_∞v
320	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
321	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
322	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
323	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
324	LiB	Lithium boride	³Π	C_∞v
325	LiAl	Lithium Aluminum
326	NaAl	Sodium aluminum	¹Σ	C_∞v
327	BeB	Beryllium monoboride	²Π	C_∞v
328	B₂	Boron diatomic	³Σ_g	D_∞h
329	B₂	Boron diatomic	¹Σ_g	D_∞h
330	B₂	Boron diatomic	⁵Σ_u	D_∞h
331	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
332	B₂⁺	Boron diatomic cation	²Π	D_∞h
333	BAl	Boron Aluminum	³Σ	C_∞v
334	Al₂	Aluminum diatomic	³Σ_g	D_∞h
335	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
336	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
337	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
338	BGa	Boron Gallium	³Σ	C_∞v
339	AlGa	Aluminum Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	¹Σ	C_∞v
341	Ga₂	Gallium diatomic	³P_iu
342	HBBH	Diborane(2)	³Σ_G	D_∞h
343	LiBH₄	Lithium borohydride	¹A₁	C_3v
344	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
345	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
346	B₂H₆	Diborane	¹A_g	D_2h
347	B₂H₆⁺	Diborane cation
348	Al₂H₆	dialane	¹A_G	D_2h
349	Ga₂H₆	digallane	¹A_G	D_2h
350	LiC	Lithium Carbide	⁴Σ	C_∞v
351	BeC	Beryllium Carbide	³Σ^-	C_∞v
352	BeC	Beryllium Carbide
353	CaC	Calcium monocarbide
354	BC	boron monocarbide	⁴Σ^-	C_∞v
355	BC	boron monocarbide	²Π	C_∞v
356	BC^-	boron monocarbide anion	³Π_u	C_∞v
357	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
358	BC⁺	boron monocarbide cation	³Σ	C_∞v
359	BC⁺	boron monocarbide cation	¹Σ	C_∞v
360	AlC	Aluminum carbide	⁴Σ	C_∞v
361	BSi	Boron silicide	⁴Σ	C_∞v
362	BSi	Boron silicide	²Σ	C_∞v
363	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
364	C₂	Carbon diatomic	³Π_u	D_∞h
365	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
366	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
367	C₂⁺	carbon diatomic cation	²Π	D_∞h
368	SiC	silicon monocarbide	³Σ	C_∞v
369	SiC	silicon monocarbide	¹Σ	C_∞v
370	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
371	SiC⁺	silicon monocarbide cation	²Π	C_∞v
372	Si₂	Silicon diatomic	³Σ_g	D_∞h
373	Si₂	Silicon diatomic	¹Σ_g	D_∞h
374	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
375	Si₂⁺	silcon diatomic cation	²Π	D_∞h
376	GeC	Germanium monocarbide	¹Σ	C_∞v
377	GeC	Germanium monocarbide
378	SiGe	Silicon Germanium
379	Ge₂	Germanium diatomic	³Σ_g	D_∞h
380	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
381	C₂H	Ethynyl radical	²Σ	C_∞v
382	C₂H^-	Ethynyl anion	¹Σ	C_∞v
383	C₂H⁺	Ethynyl cation	³Π	C_∞v
384	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
385	ZnCH₂	Zinc methylene	³B₁	C_2v
386	ZnCH₂	Zinc methylene	¹A₁	C_2v
387	ZnCH₂	Zinc methylene	¹A^'	C_s
388	C₂H₂	Acetylene	¹Σ_g	D_∞h
389	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
390	C₂H₂⁺	acetylene cation
391	CCH₂	vinylidene	¹A₁	C_2v
392	CCH₂	vinylidene	³B₂	C_2v
393	H₂CC^-	vinylidene anion
394	HCCH^-	acetylene anion
395	HCCH^-	acetylene anion
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	Si₂H₂	disilyne
400	CH₃Li	methyl lithium	¹A₁	C_3v
401	CuCH₃	monomethyl copper	¹A₁	C_3v
402	ZnCH₃	Zinc monomethyl	²A₁	C_3v
403	CH₂BH	methyleneborane	¹A₁	C_2v
404	C₂H₃	vinyl	²A^'	C_s
405	C₂H₃^-	vinyl anion	¹A^'	C_s
406	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
407	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
408	C₂H₄	Ethylene	¹A_g	D_2h
409	C₂H₄^-	Ethylene anion	²B_2g	D_2h
410	C₂H₄^-	Ethylene anion	²A_g	C_2h
411	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
412	C₂H₄⁺	Ethylene cation	²B₃	D₂
413	CH₃CH	methylmethylene	³A^"	C_s
414	CH₂SiH₂	silaethylene	¹A₁	C_2v
415	Si₂H₄	Disilene
416	Si₂H₄	Disilene
417	Si₂H₄	Disilene
418	CH₃BH₂	methylborane	¹A^'	C_s
419	C₂H₅	Ethyl radical	²A^'	C_s
420	C₂H₅^-	Ethyl anion	¹A^'	C_s
421	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
422	C₂H₆	Ethane	¹A_1g	D_3d
423	C₂H₆	Ethane	¹A₁^'	D_3h
424	C₂H₆⁺	ethane cation	²B_g	C_2h
425	C₂H₆⁺	ethane cation	²A_g	C_i
426	CH₃SiH₃	methyl silane	¹A₁	C₃
427	Si₂H₆	disilane	¹E_u	D_3d
428	GeH₃CH₃	methyl germane	¹A₁	C_3v
429	C₂H₇⁺	Ethane, protonated	¹A	C₂
430	LiN	Lithium Nitride	³Σ	C_∞v
431	LiN	Lithium Nitride	¹Σ	C_∞v
432	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
433	LiP	Lithium monophosphide
434	LiP	Lithium monophosphide
435	BeN	Beryllium mononitride	⁴Σ	C_∞v
436	BeN	Beryllium mononitride	²Π	C_∞v
437	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
438	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
439	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
440	MgN	Magnesium Nitride
441	MgN	Magnesium Nitride
442	BN^-	boron nitride anion	²Σ	C_∞v
443	AlN^-	aluminum mononitride anion	²Σ	C_∞v
444	AlN⁺	aluminum mononitride cation	²Π	C_∞v
445	BP	Boron monophosphide	³Π	C_∞v
446	BP	Boron monophosphide	¹Σ	C_∞v
447	AlP	Aluminum monophosphide	³Σ	C_∞v
448	AlP	Aluminum monophosphide	³Π	C_∞v
449	AlP	Aluminum monophosphide	¹Σ	C_∞v
450	GaN	Gallium mononitride	³Π	C_∞v
451	GaN	Gallium mononitride	¹Σ	C_∞v
452	GaP	Gallium monophosphide	³Σ	C_∞v
453	GaP	Gallium monophosphide	¹Σ	C_∞v
454	GaAs	Gallium arsenide	³Π
455	GaAs	Gallium arsenide	¹Σ
456	BN	boron nitride	³Π	C_∞v
457	BN	boron nitride	¹Σ	C_∞v
458	BN⁺	boron nitride cation	²Π	C_∞v
459	AlN	Aluminum nitride	³Π_i	C_∞v
460	AlN	Aluminum nitride	¹Σ	C_∞v
461	CN	Cyano radical	²Σ	C_∞v
462	CN^-	cyanide anion	¹Σ	C_∞v
463	CN⁺	Cyano cation	¹Σ	C_∞v
464	CP	Carbon monophosphide	²Σ	C_∞v
465	CP^-	carbon monophosphide anion	¹Σ	C_∞v
466	CP⁺	carbon monophosphide cation	³Σ	C_∞v
467	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
468	SiN	Silicon nitride	²Σ	C_∞v
469	SiN^-	silicon mononitride anion	¹Σ	C_∞v
470	SiN⁺	silicon mononitride cation	³Π	C_∞v
471	SiP	Silicon monophosphide	²Π	C_∞v
472	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
473	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
474	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
475	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
476	N₂	Nitrogen diatomic
477	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
478	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
479	PN	Phosphorus mononitride	¹Σ	C_∞v
480	PN^-	phosphorus nitride anion	²Π	C_∞v
481	PN⁺	phosphorus nitride cation	²Π	C_∞v
482	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
483	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
484	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
485	AsN	Arsenic mononitride	¹Σ	C_∞v
486	AsP	Arsenic monophosphide	¹Σ	C_∞v
487	As₂	Arsenic diatomic	¹Σ_g	D_∞h
488	HNB	hydrogen nitrogen boron	²Σ	C_∞v
489	HNC	hydrogen isocyanide	¹Σ	C_∞v
490	HCN	Hydrogen cyanide	¹Σ	C_∞v
491	HCN^-	Hydrogen cyanide anion	²A^'	C_s
492	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
493	HNC⁺	hydrogen isocyanide cation
494	HCP	Phosphaethyne	¹Σ	C_∞v
495	HCP⁺	Phosphaethyne cation
496	NNH	Dinitrogen monohydride	²A^'	C_s
497	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
498	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
499	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
500	LiNH₂	lithium amide
501	HBNH	Boranimine	¹Σ	C_∞v
502	CNH₂	Aminomethylidyne radical	²B₂	C_2v
503	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
504	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
505	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
506	HCNH	methyleneazane	²A^'	CS cis
507	HCNH	methyleneazane	²A^'	CS trans
508	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
509	H₂NN	Isodiazene
510	N₂H₂	(E)-diazene	¹A_g	C_2h
511	N₂H₂	(Z)-Diazene	¹A₁	C_2v
512	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
513	CH₂NH	Methanimine	¹A^'	C_s
514	CH₂NH⁺	Methanimine cation
515	CHNH₂	aminomethylene
516	CHNH₂⁺	Aminocarbene cation
517	CH₂PH	Phosphaethene	¹A^'	C_s
518	BH₂NH₂	Boranamine
519	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
520	N₂H₄	Hydrazine	¹A	C₂
521	N₂H₄⁺	hydrazine cation	²A_G	C_2h
522	P₂H₄	Diphosphine	¹A	C₂
523	CH₃NH₂	methyl amine	¹A^'	C_s
524	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
525	CH₃PH₂	Methyl phosphine	¹A^'	C_s
526	SiH₃NH₂	Silane, amino
527	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
528	BH₃PH₃	borane phosphine
529	BH₃NH₃	borane ammonia	¹A₁	C_3v
530	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
531	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
532	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
533	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
534	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
535	N₂H₇⁺	ammonia ammonium dimer
536	LiO	lithium oxide	²Σ	C_∞v
537	LiO^-	lithium oxide anion	¹Σ	C_∞v
538	LiO^-	lithium oxide anion	³Σ	C_∞v
539	LiO⁺	lithium oxide cation	³Σ	C_∞v
540	LiO⁺	lithium oxide cation	¹Σ	C_∞v
541	LiS	Lithium monosulfide	²Π	C_∞v
542	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
543	NaO	sodium monoxide	²Σ	C_∞v
544	NaO^-	sodium oxide anion	¹Σ	C_∞v
545	NaO⁺	sodium oxide cation	³Σ	C_∞v
546	KO	Potassium monoxide	²Σ	C_∞v
547	KO⁺	Potassium monoxide cation	³Σ	C_∞v
548	NaS	Sodium sulfide	²Π	C_∞v
549	LiSe	Lithium monoselenide
550	BeO	beryllium oxide	¹Σ	C_∞v
551	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
552	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
553	BeS	beryllium sulfide	¹Σ	C_∞v
554	MgO	magnesium oxide	¹Σ⁺	C_∞v
555	MgO^-	magnesium oxide anion	²Σ	C_∞v
556	MgO⁺	magnesium oxide cation	²Π	C_∞v
557	CaO	Calcium monoxide	¹Σ	C_∞v
558	MgS	magnesium sulfide	¹Σ	C_∞v
559	MgS^-	magnesium sulfide anion	²Σ	C_∞v
560	MgS⁺	magnesium sulfide cation	²Π	C_∞v
561	CaS	Calcium sulfide	¹Σ	C_∞v
562	ZnO	zinc monoxide	¹Σ	C_∞v
563	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
564	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
565	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
566	BO	boron monoxide	²Σ	C_∞v
567	BO^-	boron monoxide anion	¹Σ	C_∞v
568	AlO	Aluminum monoxide	²Σ	C_∞v
569	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
570	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
571	BS	boron sulfide	²Σ	C_∞v
572	BS^-	boron monosulfide anion	¹Σ	C_∞v
573	BS⁺	boron monosulfide cation	¹Σ	C_∞v
574	AlS	Aluminum sulfide	²Σ	C_∞v
575	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
576	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
577	ScO	Scandium monoxide	²Σ	C_∞v
578	GaO	Gallium monoxide	²Σ	C_∞v
579	GaS	Gallium monosulfide
580	BO⁺	boron monoxide cation	¹Σ	C_∞v
581	CO	Carbon monoxide	¹Σ	C_∞v
582	CO	Carbon monoxide	³Π	C_∞v
583	CO^-	carbon monoxide anion	²Π	C_∞v
584	CO⁺	carbon monoxide cation	²Σ	C_∞v
585	CS	carbon monosulfide	¹Σ	C_∞v
586	CS^-	carbon monosulfide anion	²Π	C_∞v
587	CS⁺	carbon monosulfide cation	²Σ	C_∞v
588	SiO	Silicon monoxide	¹Σ	C_∞v
589	SiO^-	silicon monoxide anion	²Π	C_∞v
590	SiO⁺	silicon monoxide cation	²Σ	C_∞v
591	SiS	silicon monosulfide	¹Σ	C_∞v
592	SiS^-	silicon monosulfide anion	²Π	C_∞v
593	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
594	TiO	Titanium monoxide	³Δ	C_∞v
595	CSe	Carbon monoselenide	¹Σ	C_∞v
596	CSe^-	Carbon monoselenide anion	²Π	C_∞v
597	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
598	GeO	Germanium monoxide	¹Σ	C_∞v
599	GeS	Germanium monosulfide	¹Σ	C_∞v
600	SiSe	Silicon Monoselenide
601	SiSe⁺	Silicon Monoselenide cation
602	GeSe	Germanium monoselenide
603	NO	Nitric oxide	²Π	C_∞v
604	NO^-	nitric oxide anion	³Σ	C_∞v
605	NO^-	nitric oxide anion	¹Δ	C_∞v
606	NO⁺	nitric oxide cation	¹Σ	C_∞v
607	NS	Mononitrogen monosulfide	²Π	C_∞v
608	NS^-	nitrogen sulfide anion	³Σ	C_∞v
609	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
610	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
611	PO	Phosphorus monoxide	²Π	C_∞v
612	PO^-	phosphorus monoxide anion	³Σ	C_∞v
613	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
614	PS	phosphorus sulfide	²Σ	C_∞v
615	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
616	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
617	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
618	VO	Vanadium monoxide	⁴Σ^-
619	AsO	Arsenic monoxide	²Π	C_∞v
620	NSe	Nitrogen monoselenide	²Π	C_∞v
621	AsS	Arsenic monosulfide	²Π	C_∞v
622	PSe	Phosphorus monoselenide	²Π	C_∞v
623	AsSe	Arsenic monoselenide	²Π	C_∞v
624	O₂	Oxygen diatomic	³Σ_g	D_∞h
625	O₂	Oxygen diatomic	¹Δ_g	D_∞h
626	O₂^-	oxygen diatomic anion	²Π	D_∞h
627	O₂^--	dioxygen dianion
628	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
629	SO	Sulfur monoxide	³Σ	C_∞v
630	SO	Sulfur monoxide	¹Σ	C_∞v
631	SO^-	sulfur monoxide anion	²Π	C_∞v
632	SO⁺	sulfur monoxide cation	²Π	C_∞v
633	S₂	Sulfur diatomic	³Σ_g	D_∞h
634	S₂	Sulfur diatomic	¹Σ	D_∞h
635	S₂^-	sulfur diatomic anion	²Π	D_∞h
636	S₂⁺	sulfur diatomic cation	²Π	D_∞h
637	SeO	Selenium monoxide	³Σ	C_∞v
638	SeO	Selenium monoxide	¹?	C_∞v
639	SeO^-	selenium monoxide anion	²Π	C_∞v
640	SeO⁺	selenium monoxide cation	²Π	C_∞v
641	SeS	Selenium monosulfide	³Σ	C_∞v
642	SeS^-	selenium monosulfide anion	²Π	C_∞v
643	SeS⁺	selenium monosulfide cation	²Π	C_∞v
644	Se₂	Selenium diatomic	³Σ_g	D_∞h
645	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
646	Se₂^-	selenium diatomic anion	²Π	D_∞h
647	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
648	LiOH	lithium hydroxide	¹Σ	C_∞v
649	NaOH	sodium hydroxide	¹Σ	C_∞v
650	KOH	Potassium hydroxide	¹Σ	C_∞v
651	BeOH	beryllium monohydroxide	²A^'	C_s
652	BeOH	beryllium monohydroxide	²Σ	C_∞v
653	MgOH	magnesium hydroxide	²A^'	C_s
654	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
655	HBO	Boron hydride oxide	¹Σ	C_∞v
656	HBS	hydrogen boron sulfide	¹Σ	C_∞v
657	COH	Hydroxymethylidyne
658	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
659	HCO	Formyl radical	²A^'	C_s
660	HCO^-	formyl anion	¹A^'	C_s
661	HCO⁺	Formyl cation	¹Σ	C_∞v
662	HCS	Thioformyl radical	²A^'	C_s
663	HCS^-	Thioformyl anion	¹A^'	C_s
664	HCS⁺	Thioformyl cation	¹Σ	C_∞v
665	HNO	Nitrosyl hydride	¹A^'	C_s
666	HNO^-	Nitrosyl hydride anion	²A^"	C_s
667	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
668	NOH	Hydroxyimidogen	³A^"	C_s
669	NOH⁺	O-protonated nitric oxide	²A^'	C_s
670	HNS	Sulfur imide	¹A^'	C_s
671	HNS^-	Sulfur imide anion	²A	C_s
672	HO₂	Hydroperoxy radical	²A^"	C_s
673	HO₂^-	Hydroperoxy anion	¹A^'	C_s
674	HO₂⁺	Hydroperoxy cation	³A^"	C_s
675	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
676	HSO⁺	Sulfur Monoxide, S-protonated
677	SOH	Sulfur Hydroxide
678	SOH⁺	Sulfur Monoxide, protonated
679	HS₂	Thiosulfeno radical	²A^"	C_s
680	H₂CO	Formaldehyde	¹A₁	C_2v
681	H₂CO^-	formaldehyde anion	²A^'	C_s
682	H₂CO^-	formaldehyde anion
683	H₂CO⁺	formaldehyde cation	²B₂	C_2v
684	HOCH	hydroxycarbene	¹A^'	CS trans
685	HOCH	hydroxycarbene	¹A^'	CS cis
686	H₂CS	Thioformaldehyde	¹A₁	C_2v
687	H₂CS^-	thioformaldehyde anion
688	H₂CS^-	thioformaldehyde anion
689	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
690	H₂CSe	Selenoformaldehyde
691	H₂NO	nitroxide	²B₁	C_2v
692	H₂NO	nitroxide	²A^'	C_s
693	H₂O₂	Hydrogen peroxide	¹A	C₂
694	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
695	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
696	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
697	H₂OO	water oxide
698	HOSH	hydrogen thioperoxide
699	H₂S₂	Disulfane	¹A	C₂
700	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
701	H₂Se₂	hydrogen diselenide
702	CH₂OH	Hydroxymethyl radical	²A	C₁
703	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
704	CH₃O	Methoxy radical	²A^'	C₁
705	CH₃O^-	methoxy anion	¹A₁	C_3v
706	CH₃O⁺	Methoxy cation	³A₁	C_3v
707	CH₃S	thiomethoxy	²A^'	C_3v
708	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
709	NH₂OH	hydroxylamine	¹A^'	C_s
710	NH₂OH⁺	Hydroxylamine cation
711	NH₃O	Ammonia Oxide	¹A₁	C_3v
712	H₂POH	Phosphinous acid	¹A₁^'	CS trans
713	H₂POH	Phosphinous acid	¹A₁^'	CS cis
714	H₃PO	Phosphine oxide	¹A₁	C_3v
715	NH₂SH	Thiohydroxylamine
716	NH₂SH	Thiohydroxylamine
717	NH₃S	sulfidoazane
718	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
719	CH₃OH	Methyl alcohol	¹A^'	C_s
720	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
721	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
722	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
723	CH₃OH⁺	Methyl alcohol cation	²A	C₁
724	CH₃SH	Methanethiol	¹A^'	C_s
725	CH₃SH⁺	Methanethiol cation	²A^"	C_s
726	SiH₃OH	silanol
727	CH₃SeH	Methane selenol	¹A^'	C_s
728	NH₂OH₂⁺	protonated hydroxylamine
729	NH₃OH⁺	N-protonated hydroxylamine
730	H₂OH₂O	water dimer	¹A^'	C_s
731	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
732	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
733	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
734	LiF	lithium fluoride	¹Σ	C_∞v
735	LiCl	lithium chloride	¹Σ	C_∞v
736	LiCl^-	lithium chloride anion	²Σ	C_∞v
737	LiCl⁺	lithium chloride cation	²Π	C_∞v
738	NaF	sodium fluoride	¹Σ	C_∞v
739	NaF^-	sodium fluoride anion	²Σ	C_∞v
740	NaF⁺	sodium fluoride cation	²Σ	C_∞v
741	KF	Potassium Fluoride	¹Σ	C_∞v
742	NaCl	Sodium Chloride	¹Σ	C_∞v
743	NaCl^-	sodium chloride anion	²Σ	C_∞v
744	NaCl⁺	sodium chloride cation	²Π	C_∞v
745	KCl	Potassium Chloride	¹Σ	C_∞v
746	CuF	Copper monofluoride	¹Σ	C_∞v
747	LiBr	Lithium Bromide	¹Σ	C_∞v
748	LiBr^-	lithium bromide anion	²Σ	C_∞v
749	LiBr⁺	lithium bromide cation	²Π	C_∞v
750	CuCl	Copper monochloride	¹Σ	C_∞v
751	NaBr	Sodium Bromide	¹Σ	C_∞v
752	NaBr^-	sodium bromide anion	²Σ	C_∞v
753	NaBr⁺	sodium bromide cation	²Π	C_∞v
754	KBr	Potassium Bromide	¹Σ	C_∞v
755	LiI	Lithium Iodide
756	NaI	Sodium Iodide
757	LiF^-	lithium fluoride anion	²Σ	C_∞v
758	LiF⁺	lithium fluoride cation	²Π	C_∞v
759	BeF	Beryllium monofluoride	²Σ	C_∞v
760	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
761	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
762	BeCl	beryllium monochloride	²Σ	C_∞v
763	MgF	Magnesium monofluoride	²Σ	C_∞v
764	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
765	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
766	CaF	Calcium monofluoride	²Σ	C_∞v
767	MgCl	magnesium monochloride	²Σ	C_∞v
768	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
769	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
770	CaCl	calcium monochloride	²Σ	C_∞v
771	TiCl	Titanium Monochloride	⁴Σ	C_∞v
772	ZnF	Zinc monofluoride	²Σ	C_∞v
773	ZnCl	Zinc monochloride	²Σ	C_∞v
774	CaBr	Calcium monobromide
775	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
776	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
777	BF	Boron monofluoride	¹Σ	C_∞v
778	BF^-	Boron monofluoride anion	²Π	C_∞v
779	BF⁺	Boron monofluoride cation	²Σ	C_∞v
780	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
781	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
782	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
783	BCl	boron monochloride	¹Σ	C_∞v
784	BCl^-	boron monochloride anion	²Π	C_∞v
785	BCl⁺	boron monochloride cation	²Σ	C_∞v
786	AlCl	Aluminum monochloride	¹Σ	C_∞v
787	AlCl^-	aluminum monochloride anion	²Π	C_∞v
788	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
789	ScF	Scandium monofluoride	¹Σ	C_∞v
790	BBr	Boron monobromide	¹Σ	C_∞v
791	GaF	Gallium monofluoride	¹Σ	C_∞v
792	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
793	AlBr	Aluminum monobromide
794	GaCl	Gallium monochloride	¹Σ_G	C_∞v
795	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
796	GaBr	Gallium monobromide
797	CF	Fluoromethylidyne	²Π	C_∞v
798	CF^-	carbon monofluoride anion	³Σ	C_∞v
799	CF^-	carbon monofluoride anion	¹Σ	C_∞v
800	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
801	CCl	carbon monochloride	²Π	C_∞v
802	CCl^-	carbon monochloride anion	³Σ	C_∞v
803	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
804	SiF	silicon monofluoride	²Π	C_∞v
805	SiF^-	silicon monofluoride anion	³Σ	C_∞v
806	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
807	SiCl	Clorosilylidyne	²Π	C_∞v
808	SiCl^-	silicon monochloride anion	³Σ	C_∞v
809	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
810	CBr	Carbon monobromide	²Π	C_∞v
811	GeF	Germanium monofluoride	²Π	C_∞v
812	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
813	GeCl	Germanium monochloride	²Π	C_∞v
814	GeCl⁺	Germanium monochloride cation
815	SiBr	Silicon monobromide	²Π	C_∞v
816	SiBr⁺	Silicon monobromide cation
817	NF	nitrogen fluoride	³Σ	C_∞v
818	NF	nitrogen fluoride	¹Σ	C_∞v
819	NF^-	nitrogen monofluorine anion	²Π	C_∞v
820	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
821	NCl	nitrogen monochloride	³Σ	C_∞v
822	NCl	nitrogen monochloride	¹Σ	C_∞v
823	NCl^-	nitrogen monochloride anion	²Π	C_∞v
824	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
825	PF	phosphorus monofluoride	³Σ	C_∞v
826	PF	phosphorus monofluoride	¹Δ	C_∞v
827	PF^-	phosphorus monofluoride anion	²Π	C_∞v
828	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
829	PCl	phosphorus chloride	³Σ	C_∞v
830	PCl	phosphorus chloride	¹Σ	C_∞v
831	PCl^-	phosphorus monochloride anion	²Π	C_∞v
832	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
833	AsF	Arsenic monofluoride	³Σ	C_∞v
834	AsF	Arsenic monofluoride	¹Δ	C_∞v
835	NBr	nitrogen monobromide	³Σ^-	C_∞v
836	AsCl	Arsenic monochloride	³Σ	C_∞v
837	PBr	Phosphorus monobromide
838	FO	Oxygen monofluoride	²Π	C_∞v
839	FO^-	flourine oxide anion	¹Σ	C_∞v
840	FO⁺	fluorine monoxide cation	³Σ	C_∞v
841	ClO	Monochlorine monoxide	²Π	C_∞v
842	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
843	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
844	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
845	SF	Monosulfur monofluoride	²Π	C_∞v
846	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
847	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
848	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
849	SCl	sulfur monochloride	²Π	C_∞v
850	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
851	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
852	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
853	BrO	Bromine monoxide	²Π	C_∞v
854	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
855	BrO⁺	Bromine monoxide cation
856	SeF	Selenium monofluoride	²Π	C_∞v
857	SBr	Sulfur monobromide radical
858	SBr⁺	Sulfur monobromide cation
859	SeCl	Selenium monochloride	²Π	C_∞v
860	SeBr	Selenium monobromide
861	BrCl	Bromine monochloride	¹Σ	C_∞v
862	F₂	Fluorine diatomic	¹Σ_g	D_∞h
863	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
864	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
865	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
866	ClF⁺	clorine monofluoride cation	²Π	C_∞v
867	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
868	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
869	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
870	BrF	Bromine monofluoride	¹Σ	C_∞v
871	BrF^-	bromine fluoride anion	²Σ	C_∞v
872	BrF⁺	bromine fluoride cation	²Π	C_∞v
873	BrCl^-	bromine chloride anion	²Σ	C_∞v
874	BrCl⁺	bromine chloride cation	²Π	C_∞v
875	IF	Iodine monofluoride	¹Σ	C_∞v
876	Br₂	Bromine diatomic	¹Σ_g	D_∞h
877	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
878	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
879	ICl	Iodine monochloride	¹Σ	C_∞v
880	IBr	Iodine monobromide	¹Σ	C_∞v
881	I₂	Iodine diatomic	¹Σ_g	D_∞h
882	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
883	HCF	Fluoromethylene	¹A^'	C_s
884	HCF	Fluoromethylene	³A^"	C_s
885	HCCl	Chloromethylene	¹A^'	C_s
886	HCCl	Chloromethylene	³A^"	C_s
887	HSiF	fluorosilylene
888	HSiCl	Chlorosilylene
889	HSiBr	monobromosilylene
890	CHBr	bromomethylene	¹A^'	C_s
891	CHBr	bromomethylene	³A^"	C_s
892	HOF	Hypofluorous acid	¹A^'	C_s
893	DOCl	Hypochlorous acid-d	¹A^'	C_s
894	HOCl	hypochlorous acid	¹A^'	C_s
895	HOCl⁺	hypochlorous acid cation
896	HOBr	Hypobromous acid	¹A^'	C_s
897	HOBr⁺	Hypobromous acid cation	²A^"	C_s
898	F₂H⁺	Fluorine, protonated	¹A^'	C_s
899	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
900	ClFH⁺	Chlorine fluoride, F-protonated
901	FClH⁺	Chlorine fluoride, Cl-protonated
902	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
903	CH₂Br	bromomethyl radical	²A^'	C_s
904	CH₂Br	bromomethyl radical
905	CH₂F	fluoromethyl radical	²A	C_s
906	CH₂F⁺	fluoromethyl cation
907	CH₂Cl⁺	chloromethyl cation
908	CH₂Cl	chloromethyl radical	²A^'	C_s
909	CH₂Cl	chloromethyl radical	²B₁	C_2v
910	NH₂F	monofluoroamine	¹A^'	C_s
911	NH₂Cl	chloramine	¹A^'	C_s
912	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
913	CH₃F⁺	methyl fluoride cation
914	CD₃F	methylfluoride-d3	¹A₁	C_3v
915	CH₃F	Methyl fluoride	¹A₁	C_3v
916	CD₃Cl	methyl chloride d3	¹A₁	C_3v
917	CH₃Cl	Methyl chloride	¹A₁	C_3v
918	CH₃Cl⁺	Methyl chloride cation
919	SiH₃F	monofluorosilane	¹A₁	C_3v
920	SiH₃Cl	chlorosilane	¹A₁	C₁
921	CH₃Br	methyl bromide	¹A₁	C_3v
922	GeH₃F	monofluorogermane
923	GeH₃Cl	monochlorogermane
924	SiH₃Br	bromosilane	¹A₁	C_3v
925	CH₃I	methyl iodide	¹A₁	C_3v
926	NH₃Cl⁺	protonated monochloroammonia
927	CH₃ClH⁺	methyl chloride, protonated
928	NH₄Cl	Ammonium chloride
929	LiNe⁺	Lithium Neon cation
930	Ne₂	Neon diatomic	¹Σ_g	D_∞h
931	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
932	Ar₂	Argon diatomic	¹S_g	D_∞h
933	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
934	Li₃	Lithium trimer	²B₂	C_2v
935	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
936	C₃	carbon trimer	¹Σ_g	D_∞h
937	C₃	carbon trimer	¹A₁	C_2v
938	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
939	SiC₂	Silicon dicarbide
940	C₃H₃	cyclopropenyl radical	²A^'	C_s
941	C₃H₃^-	Propargyl anion	¹A^'	C_s
942	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
943	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
944	C₃H₄	cyclopropene	¹A₁	C_2v
945	CH₂CCH₂	allene	¹A₁	D_2d
946	CH₃CCH	propyne	¹A^'	C_3v
947	C₃H₅	Allyl radical	²A₂	C_2v
948	C₃H₅	Allyl radical	²A^"	C_s
949	C₃H₅⁺	Allyl cation	¹A₁	C_2v
950	CH₃CHCH	1-propenyl radical	²A^'	C_s
951	Zn(CH₃)₂	dimethyl zinc	¹A₁	C_2v
952	C₃H₆	Cyclopropane	¹A₁^'	D_3h
953	CH₂CHCH₃	Propene	¹A^'	C_s
954	C₃H₇	n-Propyl radical	²A^"	C₁
955	C₃H₇⁺	cyclopropane, protonated
956	CH₃CHCH₃	Isopropyl radical	²A	C₂
957	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
958	C₃H₈	Propane	¹A₁	C_2v
959	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
960	Si₃H₈	trisilane
961	LiCN	lithium cyanide	¹Σ	C*V LiCN
962	LiCN	lithium cyanide	¹A^'	C_s
963	LiCN	lithium cyanide	¹Σ	C*V LiNC
964	NaCN	Sodium Cyanide	¹Σ	C_∞v
965	NaCN	Sodium Cyanide	¹A	C_s
966	NaCN	Sodium Cyanide	¹Σ	C_∞v
967	KCN	Potassium cyanide	¹Σ	C_∞v
968	KCN	Potassium cyanide	¹Σ	C_∞v
969	KCN	Potassium cyanide	¹A^'	C_s
970	ZnCN	Zinc monocyanide	²Σ	C_∞v
971	ZnNC	Zinc isocyanide	²Σ	C_∞v
972	AlCN	Aluminum monocyanide
973	AlNC	Aluminum isocyanide
974	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
975	CNN	Diazocarbene
976	NCN	Cyanoimidogen	³Σ_g	D_∞h
977	NCN	Cyanoimidogen	¹Σ_g	D_∞h
978	N₃	azide radical	²Π_g	D_∞h
979	N₃^-	azide anion	¹Σ_G	D_∞h
980	N₃⁺	azide cation	³Σ_g	D_∞h
981	N₃⁺	azide cation	³Σ	C_∞v
982	HCCN	cyanomethylene	³A^"	C_s
983	HCCN	cyanomethylene	³Σ	C_∞v
984	HCCN	cyanomethylene
985	HN₃	hydrogen azide	¹A^'	C_s
986	HN₃⁺	Hydrazoic acid cation
987	HNCNH	diiminomethane	¹A	C₂
988	CH₂N₂	diazirine	¹A₁	C_2v
989	CH₂NN	diazomethane	¹A₁	C_2v
990	NH₂CN	cyanamide	¹A^'	C_s
991	NH₂CN	cyanamide	¹A₁	C_2v
992	HNNNH⁺	1,2-Triazadienium
993	NH₂NN⁺	hydrazoic acid, protonated
994	CH₃CN	Acetonitrile	¹A₁	C_3v
995	CH₃CN^-	acetonitrile anion	²E	C_3v
996	CH₃CN^-	acetonitrile anion	²A^'	C_s
997	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
998	CH₃NC	methyl isocyanide	¹A₁	C_3v
999	CHNCH₂	2H-Azirine
1000	CHNHCH	1H-Azirine
1001	H₂CCNH	Ethenimine
1002	H₂CNCH	methyleneaminomethylene
1003	HCCNH₂	Ethynamine
1004	HCNCH₂⁺	2H-Azirine cation
1005	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1006	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1007	NH₂CNH⁺	cyanamide, cn protonated
1008	NH₃CN⁺	cyanamide, amine protonated
1009	CH₂CHNH	vinylazine	²A^"	CS cis
1010	CH₂CHNH	vinylazine	²A^"	CS trans
1011	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1012	NHCHNH₂	aminomethanimine	¹A	C₁
1013	CH₂CHNH₂	aminoethene	¹A	C₁
1014	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1015	CH₃CHNH	ethanimine	¹A^'	CS NH up
1016	CH₃CHNH	ethanimine	¹A^'	CS NH down
1017	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1018	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1019	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1020	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1021	CH₃CH₂NH₂	Ethylamine
1022	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1023	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1024	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1025	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1026	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1027	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1028	Li₂S	dilithium sulfide	¹A₁	C_2v
1029	Na₂O	disodium monoxide	¹Σ_g	Linear
1030	Na₂O	disodium monoxide	¹A₁	C_2v
1031	Na₂S	Sodium sulfide
1032	Na₂S	Sodium sulfide
1033	LiO₂	Lithium dioxide
1034	NaO₂	Sodium superoxide
1035	CCO	Dicarbon monoxide	³Σ	C_∞v
1036	CCO	Dicarbon monoxide	¹Π	C_∞v
1037	CNO^-	fulminate	¹Σ	C_∞v
1038	NCO	isocyanato radical	²Π	C_∞v
1039	NCO^-	cyanate	¹Σ	C_∞v
1040	SCN	thiocyanato radical	²Π	C_∞v
1041	SCN^-	thiocyanide anion	¹Σ	C_∞v
1042	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1043	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1044	N₂O	Nitrous oxide	¹Σ	C_∞v
1045	N₂O^-	Nitrous oxide anion	²A^'	C_s
1046	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1047	NNS	Nitrogen sulfide	¹Σ	C_∞v
1048	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1049	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1050	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1051	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1052	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1053	OCS	Carbonyl sulfide	¹Σ	C_∞v
1054	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1055	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1056	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1057	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1058	TiO₂	Titanium dioxide	¹A₁	C_2v
1059	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1060	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1061	OCSe	Carbonyl selenide	¹Σ	C_∞v
1062	SCSe	Carbon sulfide selenide
1063	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1064	CSe₂	Carbon diselenide	¹A₁	D_∞h
1065	NO₂	Nitrogen dioxide	²A₁	C_2v
1066	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1067	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1068	NSO	sulfinyl amidogen
1069	PO₂	Phosphorus dioxide	²A₁	C_2v
1070	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1071	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1072	SNO	Nitrogen oxide sulfide
1073	AsO₂	Aresenic dioxide	²A₁	C_2v
1074	O₃	Ozone	¹A₁	C_s
1075	O₃^-	Ozone anion	²B₁	C_2v
1076	O₃⁺	Ozone cation	²A₁	C_2v
1077	SO₂	Sulfur dioxide	¹A₁	C_2v
1078	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1079	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1080	SSO	Disulfur monoxide	¹A^'	C_s
1081	S₃	Sulfur trimer	¹A₁	C_2v
1082	S₃	Sulfur trimer
1083	S₃^-	Sulfur trimer anion	²B₁	C_2v
1084	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1085	SeO₂	Selenium dioxide	¹A₁	C_2v
1086	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1087	HCCO	ketenyl radical	²Π	C_∞v
1088	HCCO	ketenyl radical	²A^"	C_s
1089	HCNO	fulminic acid	¹Σ	C_∞v
1090	HCNO	fulminic acid	¹A^'	C_s
1091	HNCO	Isocyanic acid	¹A^'	C_s
1092	HOCN	cyanic acid	¹A^'	C_s
1093	HNCS	Isothiocyanic acid
1094	HSCN	thiocyanic acid	¹A^'	C_s
1095	HCO₂^-	formate anion	¹A₁	C_2v
1096	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1097	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1098	HCOO	formate neutral radical	²A^'	C_s
1099	HOCO	Hydrocarboxyl radical	¹A^'	cis
1100	HOCO	Hydrocarboxyl radical	¹A^'	trans
1101	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1102	HNO₂	Nitrous acid	¹A^'	C_s
1103	HNO₂⁺	nitrous acid cation	²A^'	C_s
1104	O₃H⁺	protonated ozone	¹A^'	C_s
1105	O₃H⁺	protonated ozone
1106	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1107	C₂H₂O	Oxirene	¹A₁	C_2v
1108	CH₂CO	Ketene	¹A₁	C_2v
1109	CH₂CO⁺	Ketene cation	²B₁	C_2v
1110	HCCOH	ethynol	¹A^'	C_s
1111	CH₂CS	Thioketene
1112	Be(OH)₂	Beryllium hydroxide
1113	Be(OH)₂	Beryllium hydroxide
1114	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1115	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1116	NH₂NO	Nitrosamide	¹A	C₁
1117	CH₂O₂	Dioxirane	¹A₁	C_2v
1118	H₂COO	Dioxymethyl radical	²A^'	C_s
1119	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1120	HCOOH	Formic acid	¹A^'	C_s
1121	HCOOH	Formic acid
1122	H₂O₃	Hydrogen trioxide	¹A	C₂
1123	HSSSH	trisulfane	¹A	C₂
1124	HSSSH	trisulfane	¹A^'	C_s
1125	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1126	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1127	BH₃CO	Borane carbonyl	¹A₁	C_3v
1128	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1129	CH₂CHO	Vinyloxy radical	²A^"	C_s
1130	CH₂COH⁺	ketene, protonated
1131	CH₃CO	Acetyl radical	²A^'	C_s
1132	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1133	CH₂NOH	formaldoxime	¹A^'	C_s
1134	CH₃NO	nitrosomethane	¹A^'	C_s
1135	CHONH₂	formamide	¹A^'	Planar
1136	CHONH₂	formamide	¹A	Non-Planar
1137	CNOH₃	1,2-oxaziridine	¹A	C₁
1138	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1139	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1140	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1141	CHSNH₂	thioformamide
1142	NHCHSH	Methanimidothioic acid
1143	CH₂OOH	CH2OOH radical	²A	C₁
1144	CH₃OO	methylperoxy radical	²A^"	C_s
1145	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1146	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1147	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1148	C₂H₄O⁺	ethylene oxide cation
1149	CH₂CHOH	ethenol	¹A^'	C_s
1150	CH₃CHO	Acetaldehyde	¹A^'	C_s
1151	CH₃CHO⁺	acetaldehyde cation
1152	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1153	C₂H₄S	Thiirane	¹A₁	C_2v
1154	CH₂CHSH	Ethenethiol
1155	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1156	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1157	NH₂CHOH⁺	Formamide, O-protonated
1158	CH₂(OH)₂	methanediol	¹A	C₂
1159	CH₃OOH	Methyl peroxide	¹A	C₁
1160	CH₃SSH	Hydrogen methyl disulfide
1161	HSCH₂SH	Methanedithiol
1162	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1163	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1164	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1165	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1166	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1167	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1168	CH₃OCH₂	methoxymethyl radical	²A	C₁
1169	NH₂CH₂OH	aminomethanol
1170	CH₃CH₂OH	Ethanol	¹A^'	C_s
1171	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1172	CH₃CH₂SH	ethanethiol	¹A	C₁
1173	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1174	CH₃SCH₃⁺	dimethyl sulfide cation
1175	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1176	CuF₂	Copper difluoride	²Π_g	D_∞h
1177	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1178	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1179	FCN	Cyanogen fluoride	¹Σ	C_∞v
1180	BrCN	Cyanogen bromide	¹Σ	C_∞v
1181	ICN	Cyanogen iodide	¹Σ	C_∞v
1182	FBO	Boron monofluoride monoxide
1183	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1184	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1185	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1186	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1187	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1188	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1189	BeBr₂	Beryllium bromide
1190	CaBr₂	Calcium dibromide
1191	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1192	FCO	Carbonyl fluoride	²A^'	C_s
1193	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1194	ClCO	carbonyl monochloride	²A^'	C_s
1195	BF₂	Boron difluoride radical	²A₁	C_2v
1196	FNO	Nitrosyl fluoride	¹A^'	C_s
1197	ClNO	Nitrosyl chloride	¹A^'	C_s
1198	FNS	Thionitrosyl fluoride	¹A^'	C_s
1199	FSN	Thiazyl fluoride	¹A^'	C_s
1200	OPCl	Phosphorus oxychloride
1201	BrNO	Nitrosyl bromide	¹A^'	C_s
1202	CF₂	Difluoromethylene	¹A₁	D_∞h
1203	CF₂	Difluoromethylene	³B₁	C_2v
1204	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1205	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1206	CFCl	chlorofluoromethylene	¹A^'	C_s
1207	SiF₂	Silicon difluoride	¹A₁	C_2v
1208	SiF₂	Silicon difluoride	³B₁	C_2v
1209	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1210	CCl₂	dichloromethylene	¹A₁	C_2v
1211	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1212	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1213	GeF₂	Germanium difluoride	¹A₁	C_2v
1214	GeCl₂	Germanium dichloride	¹A₁	C_2v
1215	CBr₂	dibromomethylene	¹A₁	C_2v
1216	CBr₂	dibromomethylene	³B₁	C_2v
1217	FOO⁺	Fluorine dioxide cation
1218	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1219	OClO	Chlorine dioxide	²B₁	D_∞h
1220	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1221	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1222	ClSO	Sulfur chloride oxide	²A^"	C_s
1223	BrOO	Bromine dioxide
1224	OBrO	Bromine dioxide radical	²B₁	C_2v
1225	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1226	PF₂	Phosphorus difluoride
1227	PF₂⁺	Phosphorus difluoride cation
1228	FClO	chlorosyl fluoride	¹A^'	C_s
1229	ClOF	Chlorine hypofluorite	¹A^'	C_s
1230	SF₂	sulfur difluoride	¹A₁	C_2v
1231	SF₂^-	sulfur difluoride anion	²A^'	C_s
1232	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1233	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1234	SCl₂	Sulfur dichloride	¹A₁	C_2v
1235	SeF₂	Selenium difluoride
1236	BrOCl	Bromine hypochlorite	¹A^'	C_s
1237	SeCl₂	Selenium Dichloride
1238	SBr₂	Sulfur dibromide
1239	SeBr₂	Selenium dibromide
1240	BrOBr	Bromine oxide	¹A₁	C_2v
1241	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1242	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1243	Br₃^-	tribromide anion
1244	SFCl	Sulfur chloride fluoride
1245	HCCF	Fluoroacetylene	¹Σ	C_∞v
1246	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1247	HCCCl	Chloroacetylene	¹Σ	C_∞v
1248	HCCBr	bromoacetylene	¹Σ	C_∞v
1249	HFCO	formyl fluoride	¹A^'	C_s
1250	HFCO⁺	formyl fluoride cation	²A^'	C_s
1251	COHCl	Formyl chloride	¹A^'	C_s
1252	COHBr	Formyl bromide	¹A^'	C_s
1253	CHCl₂	dichloromethyl radical	²B₁	C_2v
1254	CHCl₂	dichloromethyl radical	²A^'	C_s
1255	CHF₂	difluoromethyl radical	²A	C_s
1256	CHF₂⁺	difluoromethyl cation
1257	CHFCl	Chlorofluoromethyl radical
1258	CHFCl⁺	Chlorofluoromethyl cation
1259	CHCl₂⁺	dichloromethyl cation
1260	CHBr₂	dibromomethyl radical
1261	HOClO	Chlorous acid	¹A	C₁
1262	NHF₂	difluoramine
1263	NHCl₂	dichloroamine
1264	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1265	CH₂FCl	fluorochloromethane	¹A^'	C_s
1266	SiH₂F₂	difluorosilane
1267	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1268	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1269	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1270	CH₂FI	fluoroiodomethane
1271	CH₂Br₂	dibromomethane	¹A₁	C_2v
1272	CH₂I₂	Diiodomethane
1273	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1274	CH₃MgBr	Methyl Magnesium Bromide
1275	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1276	C₂H₃Br	vinyl bromide	¹A^'	C_s
1277	CH₂FOH	fluoromethanol
1278	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1279	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1280	CHClCH₃	1-chloroethyl radical	²A	C₁
1281	C₂H₅F	fluoroethane	¹A^'	C_s
1282	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1283	C₂H₅I	Ethyl iodide
1284	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1285	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1286	C₄	Carbon tetramer	³Σ_g	D_∞h
1287	C₄	Carbon tetramer
1288	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1289	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1290	C₄H₂	Diacetylene	¹A_G	C_∞v
1291	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1292	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1293	C₄H₄	cyclobutadiene	¹A_g	D_2h
1294	C₄H₄	Tetrahedrane
1295	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1296	C₄H₆	1-Methylcyclopropene	¹A	C₁
1297	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1298	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1299	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1300	C₄H₈	methylcyclopropane	¹A^'	C_s
1301	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1302	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1303	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
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	As₄	Arsenic tetramer	¹A₁	T_d
1311	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1312	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1313	H₂CNCN	cyanamide, methylene
1314	HNCCNH	Ethenediimine
1315	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1316	CH₃N₃	methyl azide	¹A^'	C_s
1317	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1318	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1319	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1320	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1321	CH₅N₃	Guanidine	¹A	C₁
1322	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1323	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1324	H₂NCHCHNH₂	diaminoethylene
1325	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1326	CH₆N₃⁺	guanidinium	¹A₁	D₃
1327	CH₇N₃	triaminomethane
1328	C₄H₈	cyclobutane	¹A₁	D_2d
1329	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1330	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1331	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1332	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1333	N(SiH₃)₃	trisilylamine
1334	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1335	(CH₃)₃NH⁺	protonated trimethyl amine
1336	K₂O₂	dipotassium dioxide
1337	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1338	ONNO	NO dimer	¹A_g	trans C2H
1339	ONNO	NO dimer	¹A₁	cis C2V
1340	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1341	CO₃^--	carbonate	¹A₁^'	D_3h
1342	CS₃^--	Carbonotrithioate
1343	NO₃	Nitrogen trioxide	²B₂	one long, two short
1344	NO₃^-	nitrate anion	¹A₁^'	D_3h
1345	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1346	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1347	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1348	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1349	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1350	SO₃^--	Sulfate dianion
1351	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1352	SeO₃	selenium trioxide	¹A₁^'	D_3h
1353	S₄	Sulfur tetramer
1354	S₄	Sulfur tetramer
1355	S₄	Sulfur tetramer
1356	HCO₃^-	bicarbonate anion
1357	NH₂NO₂	nitramide	¹A^'	C_s
1358	C₃H₂O	Propadienal
1359	C₃H₂O	Propadienal
1360	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1361	H₂CO₃	Carbonic acid	¹A₁	C_2v
1362	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1363	H₂SO₃	Sulfurous acid	¹A^'	C_s
1364	CH₃NCO	methylisocyante
1365	HOCH₂CN	cyanomethanol
1366	CH₃COO^-	acetate anion	¹A^'	eclipsed
1367	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1368	NH₂COOH	Carbamic acid	¹A^'	C_s
1369	NH₂COOH	Carbamic acid	¹A	C₁
1370	H₃BO₃	Boric acid	¹A^'	C_3h
1371	H₃AlO₃	Aluminum hydroxide
1372	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1373	C₃H₄O	allenol	¹A^'	C_s
1374	CH₂CHCHO	Acrolein	¹A^'	C_s
1375	CH₂CHCHO	Acrolein
1376	NH₂CONH₂	Urea	¹A	C₂
1377	NH₂CONH₂	Urea	¹A^'	C_s
1378	NH₂CONH₂	Urea	¹A₁	C_2v
1379	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1380	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1381	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1382	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1383	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1384	CH₂C(OH)NH₂	1-amino vinyl alchohol
1385	CH₃C(OH)=NH	Ethaninidic acid
1386	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1387	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1388	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1389	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1390	CH₃CSNH₂	Ethanethioamide
1391	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1392	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1393	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1394	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1395	C₃H₅OH	Cyclopropanol	¹A	C₁
1396	C₃H₆O	2-Propen-1-ol	¹A	C₁
1397	C₃H₆O	Acetone enol	¹A^'	C_s
1398	C₃H₆O	Oxetane	¹A₁	C_2v
1399	C₃H₆O	Oxetane	¹A^'	C_s
1400	CH₃CH₂CHO	Propanal	¹A^'	C_s
1401	CH₃COCH₃^-	acetone anion	²A^'	C_s
1402	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1403	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1404	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1405	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1406	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1407	C₃H₇OH	1-Propanol	¹A^'	C_s
1408	C₃H₇OH	1-Propanol
1409	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1410	Li₂F₂	Lithium fluoride dimer
1411	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1412	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1413	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1414	FNO₂	Nitryl fluoride	¹A₁	C_2v
1415	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1416	ClONO	chlorine nitrite	¹A^'	CS cis
1417	BrONO	Bromine nitrite	¹A^'	CS trans
1418	CF₂O	Carbonic difluoride	¹A₁	C_2v
1419	CF₂O⁺	Carbonic difluoride cation
1420	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1421	Cl₂CS	Thiophosgene	¹A₁	C_2v
1422	COBr₂	Carbonic dibromide	¹A₁	C_2v
1423	BF₃	Borane, trifluoro-	¹A^'	D_3h
1424	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1425	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1426	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1427	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1428	BF₃⁺	boron trifluoride cation
1429	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1430	BClF₂	Chlorodifluoroborane
1431	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1432	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1433	BCl₃⁺	Boron Trichloride cation
1434	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1435	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1436	BBr₃	Boron tribromide	¹A₁^'	D_3h
1437	ClO₃^-	chlorate anion	¹A₁	C_3v
1438	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1439	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1440	CF₂Cl	difluorochloromethyl radical
1441	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1442	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1443	CFCl₂	dichlorofluoromethyl radical
1444	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1445	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1446	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1447	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1448	CBr₃	tribromomethyl radical
1449	FOOF	Perfluoroperoxide	¹A	C₂
1450	ClO₂F	Chloryl fluoride	¹A^'	C_s
1451	F₂SO	Thionyl Fluoride	¹A^'	C_s
1452	ClOOCl	Dichlorine dioxide	¹A	C₂
1453	FSSF	Difluorodisulfane	¹A	C₂
1454	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1455	SOCl₂	thionyl chloride	¹A^'	C_s
1456	SSCl₂	Thiothionyl chloride
1457	SeOCl₂	selenium oxychloride	¹A^'	C_s
1458	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1459	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1460	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1461	NCl₃	nitrogen trichloride	¹A₁	C_3v
1462	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1463	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1464	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1465	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1466	NI₃	Nitrogen triiodide
1467	PI₃	Phosphorus triiodide
1468	ClSSCl	Disulfur dichloride	¹A	C₂
1469	SF₃	Sulfur trifluoride	²A^'	C_s
1470	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1471	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1472	BrF₃	Bromine trifluoride	¹A₁	C_2v
1473	HClO₃	Chloric Acid	¹A^'	C_s
1474	HClO₃	Chloric Acid	¹A	C₁
1475	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1476	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1477	SiHF₃	trifluorosilane
1478	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1479	CDCl₃	trichloromethane-d	¹A₁	C_3v
1480	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1481	CHFClBr	fluorochlorobromomethane	¹A	C₁
1482	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1483	CHBr₂F	dibromofluoromethane
1484	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1485	CHBr₃	bromoform	¹A₁	C_3v
1486	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1487	AsF₃H⁺	Arsenic trifluoride, protonated
1488	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1489	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1490	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1491	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1492	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1493	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1494	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1495	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1496	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1497	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1498	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1499	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1500	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1501	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1502	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1503	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1504	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1505	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1506	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1507	CH₂CHCH₂F	Allyl Fluoride
1508	CH₂CHCH₂F	Allyl Fluoride
1509	CH₃CHCHF	trans-1-Fluoro-1-propene
1510	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1511	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1512	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1513	CH₂FCH₂OH	2-fluoroethanol
1514	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1515	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1516	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1517	CH₂FCH₂CH₃	1-Fluoropropane
1518	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1519	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1520	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1521	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1522	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1523	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1524	B₅H₉	pentaborane9
1525	C₅H₄	pentatetraene
1526	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1527	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1528	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1529	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1530	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1531	C₅H₆	Propellane	¹A₁	D_3h
1532	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1533	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1534	C₅H₈	1,4-Pentadiene	¹A	C₂
1535	C₅H₈	1-pentyne	¹A^'	C_s
1536	C₅H₈	Bicyclo[1.1.1]pentane
1537	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1538	C₅H₈	Cyclopentene	¹A^'	C_s
1539	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1540	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1541	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1542	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1543	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1544	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1545	C₃H₂N₂	Malononitrile	¹A₁	C_s
1546	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1547	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1548	C₄H₄N	pyrrolide radical	²A₂	C_2v
1549	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1550	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1551	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1552	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1553	C₄H₅N	Pyrrole	¹A₁	C_2v
1554	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1555	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1556	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1557	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1558	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1559	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1560	C₄H₉N	Pyrrolidine	¹A^'	C_s
1561	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1562	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1563	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1564	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1565	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1566	B₂O₃	diboron trioxide
1567	B₂O₃	diboron trioxide
1568	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1569	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1570	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1571	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1572	PO₄^---	phosphate	¹A₁	T_d
1573	SO₄^--	sulfate	¹A₁	T_d
1574	HOONO₂	peroxy nitric acid	¹A	C₁
1575	HSO₄^-	bisulfate anion	¹A^'	C_s
1576	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1577	CHOCOOH	oxo acetic acid	¹A^'	C_s
1578	CHOOCHO	diformyl ether
1579	H₂SeO₄	Selenic acid	¹A	C₂
1580	C₃H₃NO	Isoxazole	¹A^'	C_s
1581	C₃H₃NO	Oxazole	¹A^'	C_s
1582	C₃H₃NS	Thiazole
1583	H₃PO₄	Phosphoric Acid	¹A	C₃
1584	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1585	C₄H₄Se	selenophene
1586	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1587	C₃H₄O₂	propanedial	¹A	C₁
1588	C₃H₄O₂	propenalol	¹A^'	C_s
1589	HOCHCCHOH	allenediol	¹A	C₂
1590	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1591	C₂H₄O₃	trioxolane124	¹A	C₂
1592	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1593	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1594	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1595	H₂NCH₂COOH	Glycine	¹A^'	C_s
1596	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1597	C₄H₆O	cis-2-butenal	¹A	C_s
1598	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1599	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1600	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1601	CH₂CHSCHCH₂	Divinyl sulfide
1602	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1603	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1604	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1605	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1606	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1607	C₃H₇NO	dimethylformamide	¹A^'	C_s
1608	C₄H₈O	Cyclobutanol	¹A^'	C₁
1609	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1610	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1611	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1612	C₄H₁₀O	1-Butanol	¹A^'	C_s
1613	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1614	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1615	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1616	C₄H₉SH	1-Butanethiol
1617	ClONO₂	Chlorine nitrate	¹A^'	C_s
1618	BrONO₂	Bromine nitrate	¹A^'	C_s
1619	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1620	ClO₄^-	perchlorate anion	¹A₁	T_d
1621	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1622	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1623	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1624	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1625	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1626	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1627	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1628	CCl₄	Carbon tetrachloride	¹A₁	T_d
1629	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1630	CBrCl₂F	bromodichlorofluoromethane
1631	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1632	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1633	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1634	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1635	CBr₂ClF	dibromochlorofluoromethane
1636	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1637	CCl₃I	trichloroiodomethane
1638	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1639	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1640	CBr₄	Carbon tetrabromide	¹A₁	T_d
1641	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1642	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1643	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1644	SeF₄	Selenium tetrafluoride
1645	SCl₄	Sulfur tetrachloride
1646	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1647	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1648	HClO₄	perchloric acid	¹A	C_s
1649	CF₃OH	trifluoromethanol	¹A^'	C_s
1650	CH₂ClCCCl	1,3-dichloropropyne
1651	CHCl₂CCH	3,3-dichloropropyne
1652	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1653	CHCl₂CHO	dichloroacetaldehyde
1654	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1655	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1656	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1657	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1658	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1659	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1660	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1661	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1662	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1663	CH₂FCH₂CH₂F	1,3-difluoropropane
1664	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1665	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1666	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1667	C₂H₂N₂O	Furazan
1668	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1669	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1670	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1671	C₆H₄	Benzyne	¹A₁	C_2v
1672	C₆H₅^-	phenyl anion	¹A₁	C_2v
1673	C₆H₆	Prismane
1674	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1675	C₆H₆	Benzvalene	¹A₁	C_2v
1676	C₆H₆	Dewar Benzene
1677	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1678	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1679	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1680	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1681	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1682	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1683	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1684	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1685	C₆H₁₀	cyclohexene	¹A	C₂
1686	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1687	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1688	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1689	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1690	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1691	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1692	C₆H₁₂	Cyclohexane	¹A	twist boat
1693	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1694	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1695	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1696	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1697	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1698	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1699	B₃N₃H₆	borazine	¹A₁^'	D_3h
1700	C₆H₆	Fulvene	¹A₁	C_2v
1701	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1702	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1703	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1704	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1705	C₂O₄^--	oxalate anion	¹A₁	D_2d
1706	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1707	C₃H₂O₃	vinylene carbonate
1708	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1709	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1710	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1711	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1712	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1713	C₅H₆O	2H-Pyran
1714	C₅H₆O	2-methylfuran	¹A^'	C_s
1715	C₅H₆O	3-Methylfuran	¹A^'	C_s
1716	C₅H₆O	Pentadienal
1717	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1718	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1719	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1720	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1721	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1722	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1723	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1724	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1725	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1726	C₃H₇ONO	Propyl nitrite	¹A	C₁
1727	C₅H₈O	Cyclopentanone	¹A	C₂
1728	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1729	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1730	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1731	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1732	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1733	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1734	C₅H₁₀O	Pentanal	¹A^'	C₁
1735	C₄F₂	difluorobutadiyne
1736	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1737	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1738	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1739	C₂ClF₃	Ethene, chlorotrifluoro-
1740	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1741	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1742	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1743	C₂Br₄	tetrabromoethene
1744	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1745	SiF₅^-	silicon pentafluoride anion
1746	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1747	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1748	SF₅	Sulfur pentafluoride	²A₁	C_4v
1749	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1750	BrF₅	bromine pentafluoride	¹A₁	C_4v
1751	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1752	IF₅	pentafluoroiodine
1753	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1754	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1755	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1756	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1757	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1758	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1759	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1760	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1761	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1762	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1763	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1764	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1765	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1766	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1767	C₄H₈O₂	Butanoic acid	¹A	C₁
1768	C₆H₅CH₂	benzyl radical	²B₁	C_s
1769	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1770	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1771	C₇H₈	Norbornadiene	¹A₁	C_2v
1772	C₇H₁₄	cycloheptane	¹A	C₂
1773	C₇H₁₆	heptane	¹A₁	C_2v
1774	CH(CN)₃	tricyanomethane
1775	HN=C=C(CN)₂	Dicyanoketenimine
1776	C₆H₁₃N	cyclohexanamine	¹A	C₁
1777	C₆H₁₅N	triethylamine	¹A	C₃
1778	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1779	C₅H₄O₂	furfural	¹A^'	OCCO cis
1780	C₅H₄O₂	furfural	¹A^'	OCCO trans
1781	C₆H₅O	phenoxy radical	²B₁	C_2v
1782	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1783	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1784	C₅H₈O₂	Acetylacetone	¹A	C₂
1785	C₇H₁₀	Norbornene
1786	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1787	C₆H₁₂O	Oxepane
1788	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1789	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1790	F₂CCCF₂	tetrafluoroallene
1791	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1792	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1793	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1794	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1795	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1796	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1797	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1798	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1799	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1800	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1801	C₈H₆	Calicene	¹A₁	C_2v
1802	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1803	C₈H₆	Pentalene	¹A_g	C_2h
1804	C₈H₈	cubane	¹A_1G	O_h
1805	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1806	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1807	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1808	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1809	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1810	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1811	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1812	S₄N₄	Tetrasulfur tetranitride
1813	S₈	Octasulfur	¹A₁	D_4d
1814	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1815	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1816	C₅H₉NO₂	Proline	¹A	C₁
1817	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1818	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1819	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1820	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1821	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1822	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1823	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1824	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1825	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1826	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1827	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1828	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1829	C₆H₄Cl₂	1,4-dichlorobenzene
1830	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1831	C₉H₈	Indene	¹A^'	C_s
1832	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1833	C₉H₂₀	Nonane	¹A₁	C_2v
1834	C₅H₄N₄	purine	¹A	C_s
1835	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1836	C₆H₅COOH	benzoic acid	¹A^'	C_s
1837	CH₃COC₆H₅	acetophenone	¹A	C₁
1838	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1839	C₃F₆	hexafluoropropene
1840	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1841	C₈H₁₈O	1-Octanol
1842	C₁₀H₈	Azulene	¹A₁	C_2v
1843	C₁₀H₈	naphthalene	¹A_g	D_2h
1844	C₁₀H₁₀	bullvalene
1845	C₁₀H₁₆	adamantane	¹A₁	T_d
1846	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1847	C₁₀H₂₂	Decane	¹A_G	C_2h
1848	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1849	C₄F₆	perfluorobutadiene	¹A	C₂
1850	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1851	C₃F₈	perfluoropropane	¹A₁	C_2v
1852	C₁₂H₈	biphenylene	¹A_g	D_2h
1853	C₁₂H₁₀	Heptalene	¹A	C₂
1854	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1855	S₂F₁₀	disulphur decafluoride
1856	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1857	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1858	C₁₉H₁₆	Triphenylmethane	¹A	C₃

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SiH₄⁺	Silane cation	sih4+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	Cr	Chromium atom	cr
16	Te	Tellurium atom	te
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	Fe	Iron atom	fe
24	Xe	Xenon atom	xe
25	XeH⁺	Xenon, protonated	xeh+
26	Co	Cobalt atom	cobalt
27	Ni	Nickel atom	ni
28	TiN	Titanium mononitride	tin
29	SbN	Antimony nitride	sbn
30	CuO	Copper Monoxide	cuo
31	GeO⁺	Germanium monoxide cation	geo+
32	TeO	Tellurium monoxide	teo
33	Te₂	Tellurium diatomic	te2
34	H₂ONH₃	Water Ammonia Dimer	h2onh3
35	KI	Potassium Iodide	ki
36	ZnF^-	Zinc monofluoride anion	znf-
37	ZnF⁺	Zinc monofluoride cation	znf+
38	AlI	Aluminum monoiodide	ali
39	SbF	Antimony monofluoride	sbf
40	SbCl	Antimony monochloride	sbcl
41	IO	Iodine monoxide	io
42	ClF^-	clorine monofluoride anion	clf-
43	HOI	Hypoiodous acid	hoi
44	FHF	Hydrogen difluoride	fhf
45	SiH₃I	Silyl Iodide	sih3i
46	C₃H₃	Propargyl radical	propargyl
47	CuCN	Copper cyanide	cucn
48	HCNN	diazomethyl radical	hcnn
49	C₂H₅N	Aziridine	c2h5n
50	NH₂BHNH₂	diaminoborane	nh2bhnh2
51	CH₃NHCH₃	Dimethylamine	ch3nhch3
52	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
53	BO₂	Boron dioxide	bo2
54	SiO₂	silicon dioxide	sio2
55	SCTe	Carbon sulfide Telluride	scte
56	TeO₂	Tellurium Dioxide	teo2
57	CS₂H⁺	Carbon disulfide, protonated	cs2h+
58	HNNO	nitrosoazane	hnno
59	CH₃CO^-	Acetyl anion	ch3co-
60	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
61	H₂OH₂CO	water formaldehyde dimer	h2oh2co
62	CH₃OCH₃	Dimethyl ether	meome
63	CH₃OHH₂O	methanol water dimer	ch3ohh2o
64	H₂OCH₃OH	water methanol dimer	h2och3oh
65	ClCN	chlorocyanogen	clcn
66	INO	Nitrosyl iodide	ino
67	SiCl₂	Dichlorosilylene	sicl2
68	FOO	Dioxygen monofluoride radical	foo
69	ClOO	chloroperoxy radical	cloo
70	ClS₂	Sulfur chloride	cls2
71	NF₂	Difluoroamino radical	nf2
72	F₂O	Difluorine monoxide	f2o
73	Cl₂O	Dichlorine monoxide	cl2o
74	I₃^-	triiodide	i3-
75	BHF₂	Difluoroborane	bhf2
76	BHCl₂	Borane, dichloro-	bhcl2
77	CH₂ClI	chloroiodomethane	ch2cli
78	CH₂BrI	bromoiodomethane	ch2bri
79	CH₂CHF⁺	fluoroethene cation	ch2chf+
80	C₂H₃Cl	Ethene, chloro-	ch2chcl
81	C₂H₃I	Vinyl iodide	c2h3i
82	CH₃CH₂Cl	Ethyl chloride	c2h5cl
83	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
84	XeF₂	Xenon difluoride	xef2
85	C₄H₆	Cyclobutene	c822355
86	C₄H₆	Methylenecyclopropane	c6142730
87	CH₂CCHCH₃	1,2-Butadiene	butad12
88	CH₃CCCH₃	2-Butyne	c503173
89	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
90	B(CH₃)₃	trimethylborane	bme3
91	Al(CH₃)₃	trimethyl aluminum	tma
92	C(CH₃)₃	Tert-butyl radical	tbutyl
93	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
94	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
95	CH₃CH(CH₃)CH₃	Isobutane	isobutane
96	SiH(CH₃)₃	trimethylsilane	trimsi
97	P₄	Phosphorus tetramer	p4
98	C₃H₃N	acrylonitrile	ch2chcn
99	C₃H₇N	Cyclopropylamine	cpram
100	C₃H₇N	Azetidine	azet
101	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
102	N(CH₃)₃	Trimethylamine	trimeam
103	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
104	Li₂O₂	dilithium dioxide	li2o2
105	Na₂O₂	disodium dioxide	na2o2
106	B₂O₂	Diboron dioxide	b2o2
107	CO₃	Carbon trioxide	co3
108	TeO₃	Tellurium trioxide	teo3
109	HNO₃	Nitric acid	hno3
110	HSO₃	Hydroxysulfonyl radical	hso3
111	C₂H₂CO	cyclopropenone	c2h2co
112	HCCCHO	2-propynal	hcccho
113	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
114	H₂CS₃	thiocarbonic acid	h2cs3
115	C₂H₃NO	Nitrosoethylene	c2h3no
116	CH₃ONO	Methyl nitrite	ch3ono
117	C₃H₄O	2-Propyn-1-ol	c107197
118	C₃H₄O	Cyclopropanone	cpone
119	C₃H₄O	Methylketene	c6004440
120	NH₂CONH₂⁺	Urea cation	urea+
121	NH₂CSNH₂	Thiourea	thiourea
122	CH₃COOH	Acetic acid	ch3cooh
123	CH₃OCHO	methyl formate	ch3ocho
124	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
125	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
126	HCOOHH₂O	Formic acid water dimer	hcoohh2o
127	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
128	CH₃CONH₂	Acetamide	acetamide
129	C₃H₆O	Propylene oxide	prox
130	CH₃COCH₃	Acetone	acetone
131	C₃H₆S	Thietane	thietane
132	C₃H₆S	Thiirane, methyl-	methiirane
133	C₂H₆O₂	1,2-Ethanediol	ethdiol
134	CH₃SOCH₃	Dimethyl sulfoxide	dmso
135	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
136	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
137	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
138	C₃H₇SH	1-Propanethiol	prsh
139	CH₃CHSHCH₃	2-Propanethiol	isoprsh
140	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
141	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
142	Na₂F₂	Sodium Fluoride Dimer	na2f2
143	Na₂Cl₂	Disodium dichloride	na2cl2
144	ClNO₂	Nitryl chloride	clno2
145	N₂F₂	(Z)-Difluorodiazene	n2f2_z
146	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
147	CCl₂O	Phosgene	cl2co
148	AlF₂Cl	Aluminum chloride difluoride	alclf2
149	AlFCl₂	Aluminum dichloride fluoride	alcl2f
150	AlCl₃	Aluminum trichloride	alcl3
151	AlBr₃	Aluminum Bromide	albr3
152	ClO₃	Chlorine trioxide	clo3
153	BrO₃^-	Bromate anion	bro3-
154	CF₃	Trifluoromethyl radical	cf3
155	CCl₃	Trichloromethyl radical	ccl3
156	NF₃⁺	Nitrogen trifluoride cation	nf3+
157	PF₃	Phosphorus trifluoride	pf3
158	PCl₃	Phosphorus trichloride	pcl3
159	SbF₃	Antimony Trifluoride	sbf3
160	SbCl₃	Antimony Trichloride	sbcl3
161	AsBr₃	Arsenic tribromide	asbr3
162	IF₃	iodone trifluoride	if3
163	CHCl₃	Chloroform	chcl3
164	SiHCl₃	Trichlorosilane	sihcl3
165	CHF₂I	difluoroiodomethane	chf2i
166	CHFClI	fluorochloroiodomethane	chfcli
167	CHCl₂I	dichloroiodomethane	chcl2i
168	CHI₃	Iodoform	chi3
169	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
170	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
171	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
172	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
173	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
174	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
175	CH₃COF	Acetyl fluoride	ch3cof
176	CH₃COCl	Acetyl Chloride	ch3cocl
177	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
178	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
179	CH₂CFCH₃	2-fluoropropene	2fpro
180	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
181	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
182	C₅H₆	3-Penten-1-yne, (E)-	c2004695
183	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
184	C₅H₇	1,3-pentadienyl radical	pdyl
185	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
186	C₅H₈	1,2-Pentadiene	c591957
187	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
188	C₅H₈	1,3-Pentadiene, (E)-	c2004708
189	C₅H₈	2,3-Pentadiene	c591968
190	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
191	C₅H₁₀	1-Butene, 2-methyl-	c563462
192	C₅H₁₀	2-Butene, 2-methyl-	c513359
193	C₅H₁₀	2-Pentene, (E)-	c646048
194	C₅H₁₀	2-Pentene, (Z)-	c627203
195	C₅H₁₀	Cyclopentane	c287923
196	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
197	C₅H₁₂	Butane, 2-methyl-	buta2
198	C₅H₁₂	Pentane	pentane
199	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
200	C₃H₃N₂	imidazolyl radical	im
201	C₂H₃N₃	1H-1,2,4-Triazole	c288880
202	C₃H₄N₂	1H-Pyrazole	1hpyraz
203	C₄H₅N	(E)-2-Butenenitrile	c627269
204	C₄H₅N	(Z)-2-Butenenitrile	c1190767
205	C₄H₅N	2H-pyrrole	pyrrole2
206	C₄H₅N	3H-pyrrole	pyrrole3
207	C₄H₅N	Cyclopropanecarbonitrile	c5500210
208	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
209	C₃H₆N₂	3-Aminopropionitrile	c151188
210	C₅H₈	Spiropentane	c157404
211	C₄H₉N	Cyclobutylamine	cbam
212	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
213	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
214	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
215	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
216	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
217	H₂SO₄	Sulfuric acid	h2so4
218	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
219	CH₃NO₃	Methyl nitrate	ch3no3
220	C₄H₄O	Furan	furan
221	C₄H₄O⁺	Furan cation	furan+
222	C₄H₄S	Thiophene	furans
223	C₃H₄O₂	β–Propiolactone	beta
224	C₃H₄O₂	2-Propenoic acid	propenoic2
225	CH₂CHCONH₂	Acrylamide	c79061
226	CH₅N₃S	Hydrazinecarbothioamide	c79196
227	C₄H₆O	Cyclobutanone	cbutone
228	C₄H₆O	Furan, 2,3-dihydro-	furan23h
229	CHOCHCHCH₃	2-Butenal	butenal2
230	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
231	C₂H₆N₂O	Urea, methyl-	c598505
232	C₃H₆O₂	1,3-Dioxolane	dioxolane
233	C₃H₇NO	Propanamide	propanam
234	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
235	C₄H₈O	Furan, tetrahydro-	thf
236	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
237	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
238	CHOCH₂CH₂CH₃	Butanal	butanal
239	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
240	C₃H₈O₂	Methane, dimethoxy-	c109875
241	C₃H₈O₂	Propylene glycol	c57556
242	C₃H₈S₂	1,3-Propanedithiol	c109808
243	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
244	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
245	C₄H₁₀O	Ethoxy ethane	etoet
246	C₄H₁₀O	Propane, 2-methoxy-	c598538
247	C₄H₁₀O⁺	1-Butanol cation	butanol1+
248	C₂H₅SC₂H₅	Diethyl sulfide	etset
249	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
250	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
251	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
252	FNO₃	Fluorine nitrate	fno3
253	ClFO₃	Perchloryl fluoride	clfo3
254	SO₂Cl₂	Sulfuryl chloride	so2cl2
255	F₃NO	Nitrogen trifluoride oxide	f3no
256	F₃PO	Phosphoryl fluoride	pf3o
257	Cl₃PO	Phosphoryl chloride	pcl3o
258	CF₄	Carbon tetrafluoride	cf4
259	SiF₄	Silicon tetrafluoride	sif4
260	CFCl₃	Trichloromonofluoromethane	cfcl3
261	CCl₄⁺	Carbon tetrachloride cation	ccl4+
262	SiCl₄	Silane, tetrachloro-	sicl4
263	CFClBrI	fluorochlorobromoiodomethane	cfclbri
264	CF₂I₂	difluorodiiodomethane	cf2i2
265	CCl₂I₂	dichlorodiiodomethane	ccl2i2
266	CBr₃I	tribromoiododmethane	cbr3i
267	GeBr₄	Germanium tetrabromide	gebr4
268	CI₄	tetraiodomethane	ci4
269	SiI₄	silicon tetraiodide	sii4
270	CHClCCl₂	Trichloroethylene	chclccl2
271	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
272	HSO₃F	Fluorosulfonic acid	hso3f
273	CHClCCHCl	1,3-dichloroallene	chclcchcl
274	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
275	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
276	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
277	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
278	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
279	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
280	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
281	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
282	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
283	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
284	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
285	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
286	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
287	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
288	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
289	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
290	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
291	C₄H₉F	1-fluorobutane	butaf1
292	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
293	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
294	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
295	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
296	XeF₄	Xenon tetrafluoride	xef4
297	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
298	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
299	C₆H₅	phenyl	phenyl
300	C₆H₆	2,4-Hexadiyne	hexadiyne
301	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
302	C₆H₆	Benzene	benzene
303	C₆H₆⁺	Benzene cation	c6h6+
304	C₆H₈	(E)-hexa-1,3,5-triene	c821078
305	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
306	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
307	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
308	C₆H₈	3-Methylenecyclopentene	c930267
309	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
310	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
311	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
312	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
313	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
314	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
315	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
316	C₆H₁₀	1-Hexyne	hexyne1
317	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
318	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
319	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
320	C₆H₁₀	2-Hexyne	c764352
321	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
322	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
323	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
324	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
325	C₆H₁₂	(E)-2-Hexene	e2hexene
326	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
327	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
328	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
329	C₆H₁₂	3-methylenepentane	c760214
330	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
331	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
332	C₆H₁₂	Cyclopentane, methyl-	c96377
333	C₆H₁₂	Ethylcyclobutane	c4806615
334	C₆H₁₂	hex-1-ene	hexene1
335	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
336	C₆H₁₄	Hexane	hexane
337	C₆H₁₄	Pentane, 2-methyl-	penta2
338	C₆H₁₄	Pentane, 3-methyl-	penta3
339	C₄N₂	2-Butynedinitrile	c4n2
340	C₃H₃N₃	1,3,5-Triazine	triazine135
341	CH₃N₅	5-Aminotetrazole	c4418615
342	C₄H₄N₂	1,3-Diazine	diazine13
343	C₄H₄N₂	Pyridazine	pyridazine
344	C₄H₄N₂	Succinonitrile	c110612
345	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
346	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
347	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
348	C₅H₅N	E-2,4-pentadienenitrile	bdcn
349	C₅H₅N	Pyridine	pyridine
350	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
351	C₅H₇N	(E)-2-Pentenenitrile	c26294984
352	C₅H₇N	(E)-3-Pentenenitrile	c16529661
353	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
354	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
355	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
356	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
357	C₅H₉N	Pentanenitrile	c110598
358	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
359	C₅H₁₁N	Cyclopentanamine	cypentam
360	C₅H₁₁N	Piperidine	piper
361	C₄H₁₂N₂	1,2-Butanediamine	c4426486
362	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
363	Li₂CO₃	Lithium Carbonate	li2co3
364	MgSO₄	Magnesium Sulfate	mgso4
365	C₄H₄O₂	2(5H)-Furanone	furanone
366	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
367	C₂H₄N₂O₂	Oxalamide	oxalamide
368	C₂H₄CO₃	Ethylene carbonate	etco3
369	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
370	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
371	C₂H₄O₄	Formic acid dimer	fadimer
372	C₄H₅NO	3-Methylisoxazole	isox3m
373	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
374	C₄H₅NS	4-Methylthiazole	c693958
375	C₅H₆S	Thiophene, 2-methyl-	c554143
376	C₅H₆S	Thiophene, 3-methyl-	c616444
377	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
378	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
379	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
380	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
381	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
382	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
383	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
384	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
385	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
386	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
387	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
388	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
389	C₄H₇NO	Methacrylamide	c79390
390	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
391	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
392	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
393	CH₃CH(NH₂)COOH	Alanine	alanine
394	CH₃NHCH₂COOH	Sarcosine	sarcosine
395	NH₂CH₂CH₂COOH	β–alanine	betaalanine
396	NH₂COOC₂H₅	Urethane	urethane
397	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
398	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
399	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
400	NH₂CONHC₂H₅	Urea, ethyl-	c625525
401	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
402	C₄H₈O₂	1,4-Dioxane	dioxan14
403	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
404	C₄H₈OS	s-Ethyl thioacetate	c625605
405	C₃H₈O₃	1,2,3-Propanetriol	glycerin
406	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
407	C₄H₉NO	Butanamide	c541355
408	C₄H₉NO	Propanamide, 2-methyl-	c563837
409	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
410	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
411	C₅H₁₀O	2-Pentanone	mpk
412	C₅H₁₀O	Cyclopentanol	c96413
413	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
414	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
415	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
416	C₅H₁₀S	Cyclopentanethiol	c1679078
417	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
418	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
419	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
420	C₄H₁₀O₂	1,3-Butanediol	budiol13
421	C₄H₁₀O₂	1,4-Butanediol	budiol14
422	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
423	C₄H₁₀OS	Diethyl sulfoxide	c70291
424	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
425	C₄H₁₁NO	Diethylhydroxylamine	c3710847
426	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
427	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
428	C₅H₁₂O	1-Pentanol	pentanol1
429	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
430	C₅H₁₂O	2-Pentanol	peol2
431	C₅H₁₂O	3-Pentanol	pentan3ol
432	C₅H₁₂O	Butane, 1-methoxy-	meobu
433	C₅H₁₂O	Propane, 1-ethoxy-	proet
434	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
435	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
436	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
437	C₅H₁₂S	1-Pentanethiol	c110667
438	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
439	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
440	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
441	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
442	C₅H₁₂S	Ethyl propyl sulfide	c4110503
443	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
444	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
445	CF₃CN	Acetonitrile, trifluoro-	cf3cn
446	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
447	C₂F₄	Tetrafluoroethylene	c2f4
448	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
449	C₂FCl₃	fluorotrichloroethene	c2fcl3
450	C₂Cl₄	Tetrachloroethylene	c2cl4
451	PF₅	Phosphorus pentafluoride	pf5
452	PCl₅	Phosphorus pentachloride	pcl5
453	SbCl₅	Antimony pentachloride	sbcl5
454	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
455	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
456	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
457	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
458	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
459	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
460	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
461	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
462	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
463	C₆H₅CH₃	toluene	toluene
464	C₇H₈	cycloheptatriene	cht
465	C₇H₈	Quadricyclane	qucy
466	C₇H₁₂	Norbornane	nor
467	C₇H₁₆	2-methylhexane	2mhex
468	C₇H₁₆	3-methylhexane	hex3m
469	C₆H₇N	2-Methylpyridine	mp
470	C₆H₅NH₂	aniline	aniline
471	C₆H₁₃N	2-Methylpiperidine	pip2m
472	N₂O₅	Dinitrogen pentoxide	n2o5
473	C₄H₂O₃	Maleic Anhydride	malan
474	C₅H₅NO	2(1H)-Pyridinone	c72762006
475	C₅H₅NO	2(3H)-Pyridinone	c9000048
476	C₅H₅NO	2(5H)-Pyridinone	c9000037
477	C₅H₅NO	2-Pyridinol	c109104
478	C₅H₅NO	3(2H)-Pyridinone	c9000004
479	C₅H₅NO	3(4H)-Pyridinone	c9000026
480	C₅H₅NO	3(6H)-Pyridinone	c9000015
481	C₅H₅NO	3-Pyridinol	c109002
482	C₅H₅NO	4(1H)-Pryidinone	c9000060
483	C₅H₅NO	4(3H)-Pryidinone	c9000059
484	C₅H₅NO	4-Pyridinol	c626642
485	C₆H₅OH	phenol	phenol
486	C₆H₆O	2,4-Cyclohexadienone	c24599573
487	C₆H₅SH	Benzenethiol	phsh
488	C₄H₈O₂S	Sulfolane	sulfolane
489	CH(C₂H₃)₃	trivinyl methane	tvm
490	C₆H₁₂O	hexanal	c6h12o
491	CF₃COCl	trifluoroacetyl chloride	cf3cocl
492	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
493	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
494	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
495	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
496	C₆H₅Br	bromobenzene	bzbr
497	C₆H₅CCH	phenylacetylene	phac
498	C₆H₅CHCH₂	Styrene	styrene
499	C₈H₈	cyclooctatetraene	cot
500	CH₃C₆H₄CH₃	meta-xylene	mxylene
501	CH₃C₆H₄CH₃	paraxylene	pxylene
502	C₈H₁₆	cyclooctane	cyclooct
503	C₈H₁₈	Octane	c8h18
504	C₄O₄^--	squarate dianion	c4o4--
505	C₄H₄N₂O₂	Uracil	uracil
506	C₆H₅OCH₃	Anisole	anisole
507	C₆H₁₂O₂	Hexanoic acid	hexa
508	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
509	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
510	C₂F₆	hexafluoroethane	c2f6
511	IF₇	Iodine heptafluoride	if7
512	C₆H₄F₂	metadifluorobenzene	mdfb
513	C₉H₁₂	n-propyl benzene	prbz
514	C(CN)₄	tetracyanomethane	c5n4
515	C₈H₇N	Indole	indole
516	C₆H₅NO₂	Nitrobenzene	c6h5no2
517	C₆N₄^-	tetracyanoethylene anion	tcne-
518	Fe(CO)₅	Iron pentacarbonyl	ipc
519	Fe(C₅H₅)₂	ferrocene	fecp2
520	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
521	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
522	C₁₂H₈	Acenaphthylene	acenaph
523	C₁₂H₁₀	biphenyl	biphenyl
524	C₆F₆	hexafluorobenzene	c6f6
525	C₁₃H₁₀	Fluorene	fluorene
526	C₁₄H₁₀	Anthracene	anth
527	C₁₄H₁₀	Phenanthrene	phenanthrene
528	C₁₄H₁₄	Bibenzyl	bibenzyl
529	C₁₆H₁₀	Pyrene	pyrene
530	C₁₈H₁₂	Tetracene	tetracene
531	C₂₄H₁₂	Coronene	coronene
532	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