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

List of which calculations are completed at BLYP /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	CaH₂	Calcium Hydride	¹A₁	C_2v
66	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
67	B	Boron atom	²P	K_h
68	B	Boron atom	⁴P	K_h
69	B^-	Boron atom anion	³P	K_h
70	B⁺	Boron atom cation	¹S	K_h
71	Al	Aluminum atom	²P	K_h
72	Al^-	Aluminum atom anion	³P	K_h
73	Al⁺	Aluminum atom cation	¹S	K_h
74	Sc	Scandium atom	²D	K_h
75	Sc⁺	Scandium cation	³D	K_h
76	Ga	Gallium atom	²P
77	Ga^-	Gallium atom anion	³P	O_h
78	Ga⁺	Gallium atom cation	¹S
79	BH	Boron monohydride	¹Σ	C_∞v
80	BH	Boron monohydride	³Π	C_∞v
81	BH^-	boron monohydride anion	²Π	C_∞v
82	BH^-	boron monohydride anion	⁴Σ	C_∞v
83	BH⁺	boron monohydride cation	²Σ	C_∞v
84	AlH	aluminum monohydride	¹Σ	C_∞v
85	AlH^-	aluminum monohydride anion	²Π	C_∞v
86	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
87	ScH	Scandium monohydride	¹Σ	C_∞v
88	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
89	GaH	Gallium monohydride	¹Σ	C_∞v
90	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
91	BH₂	boron dihydride	²A₁	C_2v
92	BH₂^-	boron dihydride anion	³B₁	C_2v
93	BH₂^-	boron dihydride anion	¹A₁	C_2v
94	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
95	AlH₂	aluminum dihydride	²A₁	C_2v
96	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
97	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
98	BH₃	boron trihydride	¹A₁^'	D_3h
99	BH₃^-	boron trihydride anion	²A₂^"	D_3h
100	BH₃⁺	boron trihydride cation	²E^'	D_3h
101	BH₃⁺	boron trihydride cation	²B₂	C_2v
102	BH₃⁺	boron trihydride cation		C_2v
103	AlH₃	aluminum trihydride	¹A₁^'	D_3h
104	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
105	AlH₃^-	aluminum trihydride anion		C_3v
106	AlH₃⁺	aluminum trihydride cation	²E	D_3h
107	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
108	ScH₃	Scandium trihydride	¹A₁^'	D_3h
109	ScH₃	Scandium trihydride	¹A₁	C_3v
110	GaH₃	Gallium trihydride	¹A₁^'	D_3h
111	BH₄	borohydride	²B₂	C_2v
112	BH₄^-	borohydride anion	¹A₁	T_d
113	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
114	C	Carbon atom	³P₀	K_h
115	C	Carbon atom	³P₁	K_h
116	C^-	Carbon atom anion	⁴S	K_h
117	C^-	Carbon atom anion	²D	K_h
118	C⁺	Carbon atom cation	²P	K_h
119	Si	Silicon atom	³P	K_h
120	Si	Silicon atom	¹S	K_h
121	Si^-	Silicon atom anion	⁴S	K_h
122	Si⁺	Silicon atom cation	²P	K_h
123	Ti	Titanium atom	³F	K_h
124	Ge	Germanium atom	³P	K_h
125	Ge^-	Germanium anion	⁴S	K_h
126	Ge⁺	Germanium cation	²P	K_h
127	CH	Methylidyne	²Π_1/2	C_∞v
128	CH	Methylidyne	⁴Σ^-	C_∞v
129	CH^-	methylidyne anion	³Σ	C_∞v
130	CH⁺	Methylidyne cation	¹Σ	C_∞v
131	SiH	Silylidyne	²Π	C_∞v
132	SiH^-	silicon monohydride anion	³Σ	C_∞v
133	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
134	GeH	germylidene	²Π	C_∞v
135	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
136	CH₂	Methylene	³B₁	C_2v
137	CH₂	Methylene	³Σ_G	D_∞h
138	CH₂	Methylene	¹A₁	C_2v
139	CH₂^-	methylene anion	²B₁	C_2v
140	CH₂⁺	methylene cation	²A₁	C_2v
141	CH₂⁺	methylene cation	²Π	D_∞h
142	SiH₂	silicon dihydride	¹A₁	C_2v
143	SiH₂	silicon dihydride	³B₁	C_2v
144	SiH₂^-	silicon dihydride anion	²B₁	C_2v
145	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
146	GeH₂	germylene	¹A₁	C_2v
147	GeH₂^-	germylene anion	²B₁	C_2v
148	CH₃	Methyl radical	²A₁	D_3h
149	CH₃^-	methyl anion	¹A₁	C_3v
150	CH₃⁺	methyl cation	¹A₁^'	D_3h
151	SiH₃	Silyl radical	²A₁	C_3v
152	SiH₃^-	Silyl anion	¹A₁	C_3v
153	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
154	GeH₃	Germyl radical	²A₁	C_3v
155	GeH₃⁺	germyl cation	¹A₁^'	D_3h
156	CD₄	methane-d4	¹A₁	T_d
157	CH₂D₂	methane-d2	¹A₁	C_2v
158	CH₃D	methane-d	¹A₁	C_3v
159	CH₄	Methane	¹A₁	T_d
160	CH₄^-	Methane anion	²A₁	T_d
161	CH₄^-	Methane anion	²A₁	C_3v
162	CH₄⁺	Methane cation	²B₁	C_2v
163	CH₄⁺	Methane cation	²T₂	T_d
164	CH₄⁺	Methane cation	²B₂	D_2d
165	CHD₃	methane-d3	¹A₁	C_3v
166	SiH₂D₂	silane-d2
167	SiH₄	Silane	¹A₁	T_d
168	GeH₄	Germane	¹A₁	T_d
169	SiH₅⁺	Silane, protonated
170	N	Nitrogen atom	⁴S	K_h
171	N^-	Nitrogen atom anion	³S	K_h
172	N⁺	Nitrogen atom cation	³P	K_h
173	P	Phosphorus atom	⁴S	K_h
174	P^-	Phosphorus atom anion	³P	K_h
175	P⁺	Phosphorus atom cation	³P	K_h
176	V	Vanadium atom	⁴F	K_h
177	V⁺	Vanadium atom cation	⁵D	K_h
178	As	Arsenic atomic	⁴S	K_h
179	As^-	Arsenic anion	³P	K_h
180	As⁺	Arsenic cation	³P	K_h
181	NH	Imidogen	³Σ^-	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH^-	phosphorus monohydride anion	²Π	C_∞v
188	PH⁺	phosphorus monohydride cation	²Π	C_∞v
189	AsH	Arsenic monohydride	³Σ	C_∞v
190	AsH	Arsenic monohydride	¹Σ	C_∞v
191	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
192	ND₂	Amidogen-d2	²B₁	C_2v
193	NH₂	Amino radical	²B₁	C_2v
194	NH₂^-	amino anion	¹A₁	C_2v
195	NH₂⁺	Amino cation	³B₁	C_2v
196	NH₂⁺	Amino cation	¹A₁	C_2v
197	PH₂	Phosphino radical	²B₁	C_2v
198	PH₂^-	Phosphino anion	¹A₁	C_2v
199	PH₂⁺	Phosphino cation	¹A₁	C_2v
200	AsH₂	Arsenic dihydride	²A₁	C_2v
201	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
202	ND₃	Ammonia-d3	¹A₁	C_3v
203	NH₃	Ammonia	¹A₁	C_3v
204	NH₃^-	Ammonia anion	²A₁	C_3v
205	NH₃⁺	ammonia cation	²A₂^"	D_3h
206	PH₃	Phosphine	¹A₁	C_3v
207	PH₃⁺	Phosphine cation	²A₁	C_3v
208	AsH₃	Arsine	¹A₁	C_3v
209	AsH₃⁺	Arsine cation	²A₁	C_3v
210	AsH₄⁺	Arsonium
211	NH₄	Ammonium radical
212	NH₄⁺	ammonium cation	¹A₁	T_d
213	PH₄	Phosphoranyl radical
214	PH₄⁺	phosphonium cation
215	O	Oxygen atom	³S	K_h
216	O^-	Oxygen atom anion	²P	K_h
217	O⁺	Oxygen atom cation	⁴S	K_h
218	S	Sulfur atom	³P	K_h
219	S	Sulfur atom
220	S^-	Sulfur atom anion	²P	K_h
221	S⁺	Sulfur atom cation	⁴S	K_h
222	Se	Selenium atom	³P	K_h
223	Se^-	Selenium atom anion	²P	K_h
224	Se⁺	Selenium atom cation	⁴S	K_h
225	DO	Hydroxyl-d	²Π	C_∞v
226	OH	Hydroxyl radical	²Π	C_∞v
227	OH^-	hydroxide anion	¹Σ	C_∞v
228	OH⁺	hydoxyl cation	³Σ	C_∞v
229	OH⁺	hydoxyl cation	¹Σ	C_∞v
230	DS	Mercapto-d	²Π	C_∞v
231	HS	Mercapto radical	²Π	C_∞v
232	HS^-	mercapto anion	¹Σ	C_∞v
233	HS⁺	sulfur monohydride cation	³Σ	C_∞v
234	CrH	Chromium hydride	⁶Σ	C_∞v
235	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
236	HSe	Selenium monohydride	²Π	C_∞v
237	HSe^-	selenium monohydride anion	¹Σ	C_∞v
238	HSe⁺	selenium monohydride cation	³Σ	C_∞v
239	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
240	D₂O	Deuterium oxide	¹A₁	C_2v
241	H₂O	Water	¹A₁	C_2v
242	H₂O^-	water anion	²A₁	C_2v
243	H₂O^-	water anion	²A^'	C_s
244	H₂O⁺	water cation	²B₁	C_2v
245	HDO	Water-d1	¹A₁	C_2v
246	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
247	H₂S	Hydrogen sulfide	¹A₁	C_2v
248	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
249	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
250	H₂Se	Hydrogen selenide	¹A₁	C_2v
251	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
252	H₃O⁺	hydronium cation	¹A₁	C_3v
253	H₃S⁺	Sulfonium cation	¹A₁	C_3v
254	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
255	F	Fluorine atom	²P	K_h
256	F^-	Fluorine atom anion	¹S	K_h
257	F⁺	Fluorine atom cation	³S	K_h
258	F⁺	Fluorine atom cation	¹D	K_h
259	Cl	Chlorine atom	²P	K_h
260	Cl^-	Chlorine atom anion	¹S	K_h
261	Cl⁺	Chlorine atom cation	³P	K_h
262	Cl⁺	Chlorine atom cation	¹D	K_h
263	Br	Bromine atom	²P	K_h
264	Br^-	Bromine atom anion	¹S	K_h
265	Br⁺	Bromine atom cation	³P	K_h
266	I	Iodine atom	²P	K_h
267	DF	Hydrofluoric acid-d	¹Σ	C_∞v
268	HF	Hydrogen fluoride	¹Σ	C_∞v
269	HF^-	hydrogen fluoride anion	²Σ	C_∞v
270	HF⁺	hydrogen fluoride cation	²Π	C_∞v
271	DCl	Hydrochloric acid-d	¹Σ	C_∞v
272	HCl	Hydrogen chloride	¹Σ	C_∞v
273	HCl^-	hydrogen chloride anion	²Σ	C_∞v
274	HCl⁺	hydrogen chloride cation	²Π	C_∞v
275	HBr	hydrogen bromide	¹Σ	C_∞v
276	HBr^-	hydrogen bromide anion	²Σ	C_∞v
277	HBr⁺	hydrogen bromide cation	²Π	C_∞v
278	HI	Hydrogen iodide	¹Σ	C_∞v
279	HI⁺	Hydrogen iodide cation
280	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
281	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
282	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
283	H₂I⁺	Iodonium
284	Ne	Neon atom	¹S	K_h
285	Ne	Neon atom
286	Ne^-	Neon atom anion	²S	K_h
287	Ne⁺	Neon atom cation	²P	K_h
288	Ar	Argon atom	¹S	K_h
289	Ar^-	Argon atom anion	²S	K_h
290	Ar⁺	Argon atom cation	²P	K_h
291	Kr	Krypton atom	¹S	K_h
292	Kr⁺	Krypton cation	²P	K_h
293	HeLi⁺	Helium Lithium cation
294	NeH	neon hydrogen	²Σ	C_∞v
295	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
296	ArH⁺	Argon hydride cation	¹Σ	C_∞v
297	KrH⁺	Protonated Krypton	¹Σ	C_∞v
298	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
299	Li₂	Lithium diatomic	¹Σ_g	D_∞v
300	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
301	NaLi	lithium sodium	¹Σ	C_∞v
302	NaLi^-	lithium sodium anion	²Σ	C_∞v
303	NaLi⁺	lithium sodium cation	²Σ	C_∞v
304	LiK	Lithium Potassium	¹Σ	C_∞v
305	Na₂	Sodium diatomic	¹Σ_g	D_∞h
306	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
307	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
308	NaK	Sodium Potassium	¹Σ	C_∞v
309	NaK⁺	Sodium Potassium diatomic cation		1
310	K₂	Potassium 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	C₂H	Ethynyl radical	²Σ	C_∞v
381	C₂H	Ethynyl radical
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	CuO	Copper Monoxide	²Π	C_∞v
550	LiSe	Lithium monoselenide
551	BeO	beryllium oxide	¹Σ	C_∞v
552	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
553	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
554	BeS	beryllium sulfide	¹Σ	C_∞v
555	MgO	magnesium oxide	¹Σ⁺	C_∞v
556	MgO^-	magnesium oxide anion	²Σ	C_∞v
557	MgO⁺	magnesium oxide cation	²Π	C_∞v
558	CaO	Calcium monoxide	¹Σ	C_∞v
559	MgS	magnesium sulfide	¹Σ	C_∞v
560	MgS^-	magnesium sulfide anion	²Σ	C_∞v
561	MgS⁺	magnesium sulfide cation	²Π	C_∞v
562	CaS	Calcium sulfide	¹Σ	C_∞v
563	ZnO	zinc monoxide	¹Σ	C_∞v
564	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
565	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
566	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
567	BO	boron monoxide	²Σ	C_∞v
568	BO^-	boron monoxide anion	¹Σ	C_∞v
569	AlO	Aluminum monoxide	²Σ	C_∞v
570	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
571	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
572	BS	boron sulfide	²Σ	C_∞v
573	BS^-	boron monosulfide anion	¹Σ	C_∞v
574	BS⁺	boron monosulfide cation	¹Σ	C_∞v
575	AlS	Aluminum sulfide	²Σ	C_∞v
576	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
577	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
578	ScO	Scandium monoxide	²Σ	C_∞v
579	GaO	Gallium monoxide	²Σ	C_∞v
580	GaS	Gallium monosulfide
581	BO⁺	boron monoxide cation	¹Σ	C_∞v
582	CO	Carbon monoxide	¹Σ	C_∞v
583	CO	Carbon monoxide	³Π	C_∞v
584	CO^-	carbon monoxide anion	²Π	C_∞v
585	CO⁺	carbon monoxide cation	²Σ	C_∞v
586	CS	carbon monosulfide	¹Σ	C_∞v
587	CS^-	carbon monosulfide anion	²Π	C_∞v
588	CS⁺	carbon monosulfide cation	²Σ	C_∞v
589	SiO	Silicon monoxide	¹Σ	C_∞v
590	SiO^-	silicon monoxide anion	²Π	C_∞v
591	SiO⁺	silicon monoxide cation	²Σ	C_∞v
592	SiS	silicon monosulfide	¹Σ	C_∞v
593	SiS^-	silicon monosulfide anion	²Π	C_∞v
594	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
595	TiO	Titanium monoxide	³Δ	C_∞v
596	CSe	Carbon monoselenide	¹Σ	C_∞v
597	CSe^-	Carbon monoselenide anion	²Π	C_∞v
598	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
599	GeO	Germanium monoxide	¹Σ	C_∞v
600	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
601	GeS	Germanium monosulfide	¹Σ	C_∞v
602	SiSe	Silicon Monoselenide
603	SiSe⁺	Silicon Monoselenide cation
604	GeSe	Germanium monoselenide
605	NO	Nitric oxide	²Π	C_∞v
606	NO^-	nitric oxide anion	³Σ	C_∞v
607	NO^-	nitric oxide anion	¹Δ	C_∞v
608	NO⁺	nitric oxide cation	¹Σ	C_∞v
609	NS	Mononitrogen monosulfide	²Π	C_∞v
610	NS^-	nitrogen sulfide anion	³Σ	C_∞v
611	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
612	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
613	PO	Phosphorus monoxide	²Π	C_∞v
614	PO^-	phosphorus monoxide anion	³Σ	C_∞v
615	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
616	PS	phosphorus sulfide	²Σ	C_∞v
617	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
618	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
619	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
620	VO	Vanadium monoxide	⁴Σ^-
621	AsO	Arsenic monoxide	²Π	C_∞v
622	NSe	Nitrogen monoselenide	²Π	C_∞v
623	AsS	Arsenic monosulfide	²Π	C_∞v
624	PSe	Phosphorus monoselenide	²Π	C_∞v
625	AsSe	Arsenic monoselenide	²Π	C_∞v
626	O₂	Oxygen diatomic	³Σ_g	D_∞h
627	O₂	Oxygen diatomic	¹Δ_g	D_∞h
628	O₂^-	oxygen diatomic anion	²Π	D_∞h
629	O₂^--	dioxygen dianion
630	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
631	SO	Sulfur monoxide	³Σ	C_∞v
632	SO	Sulfur monoxide	¹Σ	C_∞v
633	SO^-	sulfur monoxide anion	²Π	C_∞v
634	SO⁺	sulfur monoxide cation	²Π	C_∞v
635	S₂	Sulfur diatomic	³Σ_g	D_∞h
636	S₂	Sulfur diatomic	¹Σ	D_∞h
637	S₂^-	sulfur diatomic anion	²Π	D_∞h
638	S₂⁺	sulfur diatomic cation	²Π	D_∞h
639	SeO	Selenium monoxide	³Σ	C_∞v
640	SeO	Selenium monoxide	¹?	C_∞v
641	SeO^-	selenium monoxide anion	²Π	C_∞v
642	SeO⁺	selenium monoxide cation	²Π	C_∞v
643	SeS	Selenium monosulfide	³Σ	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	LiOH	lithium hydroxide	¹Σ	C_∞v
648	NaOH	sodium hydroxide	¹Σ	C_∞v
649	KOH	Potassium hydroxide	¹Σ	C_∞v
650	BeOH	beryllium monohydroxide	²A^'	C_s
651	BeOH	beryllium monohydroxide	²Σ	C_∞v
652	MgOH	magnesium hydroxide	²A^'	C_s
653	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
654	HBO	Boron hydride oxide	¹Σ	C_∞v
655	HBS	hydrogen boron sulfide	¹Σ	C_∞v
656	COH	Hydroxymethylidyne
657	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
658	HCO	Formyl radical	²A^'	C_s
659	HCO^-	formyl anion	¹A^'	C_s
660	HCO⁺	Formyl cation	¹Σ	C_∞v
661	HCS	Thioformyl radical	²A^'	C_s
662	HCS^-	Thioformyl anion	¹A^'	C_s
663	HCS⁺	Thioformyl cation	¹Σ	C_∞v
664	HNO	Nitrosyl hydride	¹A^'	C_s
665	HNO^-	Nitrosyl hydride anion	²A^"	C_s
666	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
667	NOH	Hydroxyimidogen	³A^"	C_s
668	NOH⁺	O-protonated nitric oxide	²A^'	C_s
669	HNS	Sulfur imide	¹A^'	C_s
670	HNS^-	Sulfur imide anion	²A	C_s
671	HO₂	Hydroperoxy radical	²A^"	C_s
672	HO₂^-	Hydroperoxy anion	¹A^'	C_s
673	HO₂⁺	Hydroperoxy cation	³A^"	C_s
674	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
675	HSO⁺	Sulfur Monoxide, S-protonated
676	SOH	Sulfur Hydroxide
677	SOH⁺	Sulfur Monoxide, protonated
678	HS₂	Thiosulfeno radical	²A^"	C_s
679	H₂CO	Formaldehyde	¹A₁	C_2v
680	H₂CO^-	formaldehyde anion	²A^'	C_s
681	H₂CO^-	formaldehyde anion
682	H₂CO⁺	formaldehyde cation	²B₂	C_2v
683	HOCH	hydroxycarbene	¹A^'	CS trans
684	HOCH	hydroxycarbene	¹A^'	CS cis
685	H₂CS	Thioformaldehyde	¹A₁	C_2v
686	H₂CS^-	thioformaldehyde anion
687	H₂CS^-	thioformaldehyde anion
688	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
689	H₂CSe	Selenoformaldehyde
690	H₂NO	nitroxide	²B₁	C_2v
691	H₂NO	nitroxide	²A^'	C_s
692	H₂O₂	Hydrogen peroxide	¹A	C₂
693	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
694	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
695	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
696	H₂OO	water oxide
697	HOSH	hydrogen thioperoxide
698	H₂S₂	Disulfane	¹A	C₂
699	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
700	H₂Se₂	hydrogen diselenide
701	CH₂OH	Hydroxymethyl radical	²A	C₁
702	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
703	CH₃O	Methoxy radical	²A^'	C₁
704	CH₃O^-	methoxy anion	¹A₁	C_3v
705	CH₃O⁺	Methoxy cation	³A₁	C_3v
706	CH₃S	thiomethoxy	²A^'	C_3v
707	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
708	NH₂OH	hydroxylamine	¹A^'	C_s
709	NH₂OH⁺	Hydroxylamine cation
710	NH₃O	Ammonia Oxide	¹A₁	C_3v
711	H₂POH	Phosphinous acid	¹A₁^'	CS trans
712	H₂POH	Phosphinous acid	¹A₁^'	CS cis
713	H₃PO	Phosphine oxide	¹A₁	C_3v
714	NH₂SH	Thiohydroxylamine
715	NH₂SH	Thiohydroxylamine
716	NH₃S	sulfidoazane
717	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
718	CH₃OH	Methyl alcohol	¹A^'	C_s
719	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
720	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
721	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
722	CH₃OH⁺	Methyl alcohol cation	²A	C₁
723	CH₃SH	Methanethiol	¹A^'	C_s
724	CH₃SH⁺	Methanethiol cation	²A^"	C_s
725	SiH₃OH	silanol
726	CH₃SeH	Methane selenol	¹A^'	C_s
727	NH₂OH₂⁺	protonated hydroxylamine
728	NH₃OH⁺	N-protonated hydroxylamine
729	H₂OH₂O	water dimer	¹A^'	C_s
730	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
731	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
732	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
733	LiF	lithium fluoride	¹Σ	C_∞v
734	LiCl	lithium chloride	¹Σ	C_∞v
735	LiCl^-	lithium chloride anion	²Σ	C_∞v
736	LiCl⁺	lithium chloride cation	²Π	C_∞v
737	NaF	sodium fluoride	¹Σ	C_∞v
738	NaF^-	sodium fluoride anion	²Σ	C_∞v
739	NaF⁺	sodium fluoride cation	²Σ	C_∞v
740	KF	Potassium Fluoride	¹Σ	C_∞v
741	NaCl	Sodium Chloride	¹Σ	C_∞v
742	NaCl^-	sodium chloride anion	²Σ	C_∞v
743	NaCl⁺	sodium chloride cation	²Π	C_∞v
744	KCl	Potassium Chloride	¹Σ	C_∞v
745	CuF	Copper monofluoride	¹Σ	C_∞v
746	LiBr	Lithium Bromide	¹Σ	C_∞v
747	LiBr^-	lithium bromide anion	²Σ	C_∞v
748	CuCl	Copper monochloride	¹Σ	C_∞v
749	NaBr	Sodium Bromide	¹Σ	C_∞v
750	NaBr^-	sodium bromide anion	²Σ	C_∞v
751	NaBr⁺	sodium bromide cation	²Π	C_∞v
752	KBr	Potassium Bromide	¹Σ	C_∞v
753	LiI	Lithium Iodide
754	NaI	Sodium Iodide
755	LiF^-	lithium fluoride anion	²Σ	C_∞v
756	LiF⁺	lithium fluoride cation	²Π	C_∞v
757	BeF	Beryllium monofluoride	²Σ	C_∞v
758	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
759	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
760	BeCl	beryllium monochloride	²Σ	C_∞v
761	MgF	Magnesium monofluoride	²Σ	C_∞v
762	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
763	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
764	CaF	Calcium monofluoride	²Σ	C_∞v
765	MgCl	magnesium monochloride	²Σ	C_∞v
766	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
767	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
768	CaCl	calcium monochloride	²Σ	C_∞v
769	TiCl	Titanium Monochloride	⁴Σ	C_∞v
770	ZnF	Zinc monofluoride	²Σ	C_∞v
771	ZnCl	Zinc monochloride	²Σ	C_∞v
772	CaBr	Calcium monobromide
773	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
774	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
775	BF	Boron monofluoride	¹Σ	C_∞v
776	BF^-	Boron monofluoride anion	²Π	C_∞v
777	BF⁺	Boron monofluoride cation	²Σ	C_∞v
778	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
779	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
780	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
781	BCl	boron monochloride	¹Σ	C_∞v
782	BCl^-	boron monochloride anion	²Π	C_∞v
783	BCl⁺	boron monochloride cation	²Σ	C_∞v
784	AlCl	Aluminum monochloride	¹Σ	C_∞v
785	AlCl^-	aluminum monochloride anion	²Π	C_∞v
786	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
787	ScF	Scandium monofluoride	¹Σ	C_∞v
788	BBr	Boron monobromide	¹Σ	C_∞v
789	GaF	Gallium monofluoride	¹Σ	C_∞v
790	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
791	AlBr	Aluminum monobromide
792	GaCl	Gallium monochloride	¹Σ_G	C_∞v
793	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
794	GaBr	Gallium monobromide
795	CF	Fluoromethylidyne	²Π	C_∞v
796	CF^-	carbon monofluoride anion	³Σ	C_∞v
797	CF^-	carbon monofluoride anion	¹Σ	C_∞v
798	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
799	CCl	carbon monochloride	²Π	C_∞v
800	CCl^-	carbon monochloride anion	³Σ	C_∞v
801	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
802	SiF	silicon monofluoride	²Π	C_∞v
803	SiF^-	silicon monofluoride anion	³Σ	C_∞v
804	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
805	SiCl	Clorosilylidyne	²Π	C_∞v
806	SiCl^-	silicon monochloride anion	³Σ	C_∞v
807	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
808	CBr	Carbon monobromide	²Π	C_∞v
809	GeF	Germanium monofluoride	²Π	C_∞v
810	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
811	GeCl	Germanium monochloride	²Π	C_∞v
812	GeCl⁺	Germanium monochloride cation
813	SiBr	Silicon monobromide	²Π	C_∞v
814	SiBr⁺	Silicon monobromide cation
815	NF	nitrogen fluoride	³Σ	C_∞v
816	NF	nitrogen fluoride	¹Σ	C_∞v
817	NF^-	nitrogen monofluorine anion	²Π	C_∞v
818	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
819	NCl	nitrogen monochloride	³Σ	C_∞v
820	NCl	nitrogen monochloride	¹Σ	C_∞v
821	NCl^-	nitrogen monochloride anion	²Π	C_∞v
822	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
823	PF	phosphorus monofluoride	³Σ	C_∞v
824	PF	phosphorus monofluoride	¹Δ	C_∞v
825	PF^-	phosphorus monofluoride anion	²Π	C_∞v
826	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
827	PCl	phosphorus chloride	³Σ	C_∞v
828	PCl	phosphorus chloride	¹Σ	C_∞v
829	PCl^-	phosphorus monochloride anion	²Π	C_∞v
830	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
831	AsF	Arsenic monofluoride	³Σ	C_∞v
832	AsF	Arsenic monofluoride	¹Δ	C_∞v
833	NBr	nitrogen monobromide	³Σ^-	C_∞v
834	AsCl	Arsenic monochloride	³Σ	C_∞v
835	PBr	Phosphorus monobromide
836	FO	Oxygen monofluoride	²Π	C_∞v
837	FO^-	flourine oxide anion	¹Σ	C_∞v
838	FO⁺	fluorine monoxide cation	³Σ	C_∞v
839	ClO	Monochlorine monoxide	²Π	C_∞v
840	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
841	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
842	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
843	SF	Monosulfur monofluoride	²Π	C_∞v
844	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
845	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
846	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
847	SCl	sulfur monochloride	²Π	C_∞v
848	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
849	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
850	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
851	BrO	Bromine monoxide	²Π	C_∞v
852	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
853	BrO⁺	Bromine monoxide cation
854	SeF	Selenium monofluoride	²Π	C_∞v
855	SBr	Sulfur monobromide radical
856	SBr⁺	Sulfur monobromide cation
857	SeCl	Selenium monochloride	²Π	C_∞v
858	SeBr	Selenium monobromide
859	BrCl	Bromine monochloride	¹Σ	C_∞v
860	F₂	Fluorine diatomic	¹Σ_g	D_∞h
861	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
862	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
863	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
864	ClF^-	clorine monofluoride anion	²Σ	C_∞v
865	ClF⁺	clorine monofluoride cation	²Π	C_∞v
866	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
867	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
868	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
869	BrF	Bromine monofluoride	¹Σ	C_∞v
870	BrF^-	bromine fluoride anion	²Σ	C_∞v
871	BrCl^-	bromine chloride anion	²Σ	C_∞v
872	BrCl⁺	bromine chloride cation	²Π	C_∞v
873	IF	Iodine monofluoride	¹Σ	C_∞v
874	Br₂	Bromine diatomic	¹Σ_g	D_∞h
875	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
876	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
877	ICl	Iodine monochloride	¹Σ	C_∞v
878	IBr	Iodine monobromide	¹Σ	C_∞v
879	I₂	Iodine diatomic	¹Σ_g	D_∞h
880	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
881	HCF	Fluoromethylene	¹A^'	C_s
882	HCF	Fluoromethylene	³A^"	C_s
883	HCCl	Chloromethylene	¹A^'	C_s
884	HCCl	Chloromethylene	³A^"	C_s
885	HSiF	fluorosilylene
886	HSiCl	Chlorosilylene
887	HSiBr	monobromosilylene
888	CHBr	bromomethylene	¹A^'	C_s
889	CHBr	bromomethylene	³A^"	C_s
890	HOF	Hypofluorous acid	¹A^'	C_s
891	DOCl	Hypochlorous acid-d	¹A^'	C_s
892	HOCl	hypochlorous acid	¹A^'	C_s
893	HOCl⁺	hypochlorous acid cation
894	HOBr	Hypobromous acid	¹A^'	C_s
895	HOBr⁺	Hypobromous acid cation	²A^"	C_s
896	F₂H⁺	Fluorine, protonated	¹A^'	C_s
897	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
898	ClFH⁺	Chlorine fluoride, F-protonated
899	FClH⁺	Chlorine fluoride, Cl-protonated
900	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
901	CH₂Br	bromomethyl radical	²A^'	C_s
902	CH₂Br	bromomethyl radical
903	CH₂F	fluoromethyl radical	²A	C_s
904	CH₂F⁺	fluoromethyl cation
905	CH₂Cl⁺	chloromethyl cation
906	CH₂Cl	chloromethyl radical	²A^'	C_s
907	CH₂Cl	chloromethyl radical	²B₁	C_2v
908	NH₂F	monofluoroamine	¹A^'	C_s
909	NH₂Cl	chloramine	¹A^'	C_s
910	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
911	CH₃F⁺	methyl fluoride cation
912	CD₃F	methylfluoride-d3	¹A₁	C_3v
913	CH₃F	Methyl fluoride	¹A₁	C_3v
914	CD₃Cl	methyl chloride d3	¹A₁	C_3v
915	CH₃Cl	Methyl chloride	¹A₁	C_3v
916	CH₃Cl⁺	Methyl chloride cation
917	SiH₃F	monofluorosilane	¹A₁	C_3v
918	SiH₃Cl	chlorosilane	¹A₁	C₁
919	CH₃Br	methyl bromide	¹A₁	C_3v
920	GeH₃F	monofluorogermane
921	GeH₃Cl	monochlorogermane
922	SiH₃Br	bromosilane	¹A₁	C_3v
923	CH₃I	methyl iodide	¹A₁	C_3v
924	NH₃Cl⁺	protonated monochloroammonia
925	CH₃ClH⁺	methyl chloride, protonated
926	NH₄Cl	Ammonium chloride
927	LiNe⁺	Lithium Neon cation
928	Ne₂	Neon diatomic	¹Σ_g	D_∞h
929	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
930	Ar₂	Argon diatomic	¹S_g	D_∞h
931	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
932	Li₃	Lithium trimer	²B₂	C_2v
933	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
934	C₃	carbon trimer	¹Σ_g	D_∞h
935	C₃	carbon trimer	¹A₁	C_2v
936	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
937	SiC₂	Silicon dicarbide
938	C₃H₃	cyclopropenyl radical	²A^'	C_s
939	C₃H₃	Propargyl radical	²B₁	C_s
940	C₃H₃^-	Propargyl anion	¹A^'	C_s
941	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
942	C₃H₄	cyclopropene	¹A₁	C_2v
943	CH₂CCH₂	allene	¹A₁	D_2d
944	CH₃CCH	propyne	¹A^'	C_3v
945	C₃H₅	Allyl radical	²A₂	C_2v
946	C₃H₅⁺	Allyl cation	¹A₁	C_2v
947	CH₃CHCH	1-propenyl radical	²A^'	C_s
948	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
949	C₃H₆	Cyclopropane	¹A₁^'	D_3h
950	CH₂CHCH₃	Propene	¹A^'	C_s
951	C₃H₇	n-Propyl radical	²A^"	C₁
952	C₃H₇⁺	cyclopropane, protonated
953	CH₃CHCH₃	Isopropyl radical	²A	C₂
954	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
955	C₃H₈	Propane	¹A₁	C_2v
956	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
957	Si₃H₈	trisilane
958	LiCN	lithium cyanide	¹Σ	C*V LiCN
959	LiCN	lithium cyanide	¹A^'	C_s
960	LiCN	lithium cyanide	¹Σ	C*V LiNC
961	NaCN	Sodium Cyanide	¹Σ	C_∞v
962	NaCN	Sodium Cyanide	¹A	C_s
963	NaCN	Sodium Cyanide	¹Σ	C_∞v
964	KCN	Potassium cyanide	¹Σ	C_∞v
965	KCN	Potassium cyanide	¹Σ	C_∞v
966	KCN	Potassium cyanide	¹A^'	C_s
967	ZnCN	Zinc monocyanide	²Σ	C_∞v
968	ZnNC	Zinc isocyanide	²Σ	C_∞v
969	AlCN	Aluminum monocyanide
970	AlNC	Aluminum isocyanide
971	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
972	CNN	Diazocarbene
973	NCN	Cyanoimidogen	³Σ_g	D_∞h
974	NCN	Cyanoimidogen	¹Σ_g	D_∞h
975	N₃	azide radical	²Π_g	D_∞h
976	N₃^-	azide anion	¹Σ_G	D_∞h
977	N₃⁺	azide cation	³Σ_g	D_∞h
978	N₃⁺	azide cation	³Σ	C_∞v
979	HCCN	cyanomethylene	³A^"	C_s
980	HCCN	cyanomethylene	³Σ	C_∞v
981	HCCN	cyanomethylene
982	HN₃	hydrogen azide	¹A^'	C_s
983	HN₃⁺	Hydrazoic acid cation
984	HNCNH	diiminomethane	¹A	C₂
985	CH₂N₂	diazirine	¹A₁	C_2v
986	CH₂NN	diazomethane	¹A₁	C_2v
987	NH₂CN	cyanamide	¹A^'	C_s
988	NH₂CN	cyanamide	¹A₁	C_2v
989	HNNNH⁺	1,2-Triazadienium
990	NH₂NN⁺	hydrazoic acid, protonated
991	CH₃CN	Acetonitrile	¹A₁	C_3v
992	CH₃CN^-	acetonitrile anion	²E	C_3v
993	CH₃CN^-	acetonitrile anion	²A^'	C_s
994	CH₃CN⁺	Acetonitrile cation	²E	C_3v
995	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
996	CH₃NC	methyl isocyanide	¹A₁	C_3v
997	CHNCH₂	2H-Azirine
998	CHNHCH	1H-Azirine
999	H₂CCNH	Ethenimine
1000	H₂CNCH	methyleneaminomethylene
1001	HCCNH₂	Ethynamine
1002	HCNCH₂⁺	2H-Azirine cation
1003	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1004	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1005	NH₂CNH⁺	cyanamide, cn protonated
1006	NH₃CN⁺	cyanamide, amine protonated
1007	CH₂CHNH	vinylazine	²A^"	CS cis
1008	CH₂CHNH	vinylazine	²A^"	CS trans
1009	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1010	NHCHNH₂	aminomethanimine	¹A	C₁
1011	C₂H₅N	Aziridine	¹A^'	C₁
1012	CH₂CHNH₂	aminoethene	¹A	C₁
1013	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1014	CH₃CHNH	ethanimine	¹A^'	CS NH up
1015	CH₃CHNH	ethanimine	¹A^'	CS NH down
1016	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1017	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1018	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1019	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1020	CH₃CH₂NH₂	Ethylamine
1021	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
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	²A^'	D_∞h
1043	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1044	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1045	N₂O	Nitrous oxide	¹Σ	C_∞v
1046	N₂O^-	Nitrous oxide anion	²A^'	C_s
1047	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1048	NNS	Nitrogen sulfide	¹Σ	C_∞v
1049	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1050	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1051	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1052	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1053	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1054	OCS	Carbonyl sulfide	¹Σ	C_∞v
1055	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1056	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1057	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1058	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1059	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1060	TiO₂	Titanium dioxide	¹A₁	C_2v
1061	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1062	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1063	OCSe	Carbonyl selenide	¹Σ	C_∞v
1064	SCSe	Carbon sulfide selenide
1065	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1066	CSe₂	Carbon diselenide	¹A₁	D_∞h
1067	NO₂	Nitrogen dioxide	²A₁	C_2v
1068	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1069	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1070	NSO	sulfinyl amidogen
1071	PO₂	Phosphorus dioxide	²A₁	C_2v
1072	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1073	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1074	SNO	Nitrogen oxide sulfide
1075	AsO₂	Aresenic dioxide	²A₁	C_2v
1076	O₃	Ozone	¹A₁	C_s
1077	O₃^-	Ozone anion	²B₁	C_2v
1078	O₃⁺	Ozone cation	²A₁	C_2v
1079	SO₂	Sulfur dioxide	¹A₁	C_2v
1080	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1081	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1082	SSO	Disulfur monoxide	¹A^'	C_s
1083	S₃	Sulfur trimer	¹A₁	C_2v
1084	S₃	Sulfur trimer
1085	S₃^-	Sulfur trimer anion	²B₁	C_2v
1086	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1087	SeO₂	Selenium dioxide	¹A₁	C_2v
1088	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1089	HCCO	ketenyl radical	²Π	C_∞v
1090	HCCO	ketenyl radical	²A^"	C_s
1091	HCNO	fulminic acid	¹Σ	C_∞v
1092	HCNO	fulminic acid	¹A^'	C_s
1093	HNCO	Isocyanic acid	¹A^'	C_s
1094	HOCN	cyanic acid	¹A^'	C_s
1095	HNCS	Isothiocyanic acid
1096	HSCN	thiocyanic acid	¹A^'	C_s
1097	HCO₂^-	formate anion	¹A₁	C_2v
1098	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1099	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1100	HCOO	formate neutral radical	²A^'	C_s
1101	HOCO	Hydrocarboxyl radical	¹A^'	cis
1102	HOCO	Hydrocarboxyl radical	¹A^'	trans
1103	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1104	HNO₂	Nitrous acid	¹A^'	C_s
1105	HNO₂⁺	nitrous acid cation	²A^'	C_s
1106	O₃H⁺	protonated ozone	¹A^'	C_s
1107	O₃H⁺	protonated ozone
1108	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1109	C₂H₂O	Oxirene	¹A₁	C_2v
1110	CH₂CO	Ketene	¹A₁	C_2v
1111	CH₂CO⁺	Ketene cation	²B₁	C_2v
1112	HCCOH	ethynol	¹A^'	C_s
1113	CH₂CS	Thioketene
1114	Be(OH)₂	Beryllium hydroxide
1115	Be(OH)₂	Beryllium hydroxide
1116	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1117	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1118	NH₂NO	Nitrosamide	¹A	C₁
1119	CH₂O₂	Dioxirane	¹A₁	C_2v
1120	H₂COO	Dioxymethyl radical	²A^'	C_s
1121	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1122	HCOOH	Formic acid	¹A^'	C_s
1123	HCOOH	Formic acid
1124	H₂O₃	Hydrogen trioxide	¹A	C₂
1125	HSSSH	trisulfane	¹A	C₂
1126	HSSSH	trisulfane	¹A^'	C_s
1127	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1128	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1129	BH₃CO	Borane carbonyl	¹A₁	C_3v
1130	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1131	CH₂CHO	Vinyloxy radical	²A^"	C_s
1132	CH₂COH⁺	ketene, protonated
1133	CH₃CO	Acetyl radical	²A^'	C_s
1134	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1135	CH₂NOH	formaldoxime	¹A^'	C_s
1136	CH₃NO	nitrosomethane	¹A^'	C_s
1137	CHONH₂	formamide	¹A^'	Planar
1138	CHONH₂	formamide	¹A	Non-Planar
1139	CNOH₃	1,2-oxaziridine	¹A	C₁
1140	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1141	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1142	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1143	CHSNH₂	thioformamide
1144	NHCHSH	Methanimidothioic acid
1145	CH₂OOH	CH2OOH radical	²A	C₁
1146	CH₃OO	methylperoxy radical	²A^"	C_s
1147	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1148	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1149	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1150	C₂H₄O⁺	ethylene oxide cation
1151	CH₂CHOH	ethenol	¹A^'	C_s
1152	CH₃CHO	Acetaldehyde	¹A^'	C_s
1153	CH₃CHO⁺	acetaldehyde cation
1154	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1155	C₂H₄S	Thiirane	¹A₁	C_2v
1156	CH₂CHSH	Ethenethiol
1157	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1158	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1159	NH₂CHOH⁺	Formamide, O-protonated
1160	CH₂(OH)₂	methanediol	¹A	C₂
1161	CH₃OOH	Methyl peroxide	¹A	C₁
1162	CH₃SSH	Hydrogen methyl disulfide
1163	HSCH₂SH	Methanedithiol
1164	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1165	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1166	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1167	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1168	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1169	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1170	CH₃OCH₂	methoxymethyl radical	²A	C₁
1171	NH₂CH₂OH	aminomethanol
1172	CH₃CH₂OH	Ethanol	¹A^'	C_s
1173	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1174	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1175	CH₃CH₂SH	ethanethiol	¹A	C₁
1176	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1177	CH₃SCH₃⁺	dimethyl sulfide cation
1178	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1179	CuF₂	Copper difluoride	²Π_g	D_∞h
1180	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1181	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1182	FCN	Cyanogen fluoride	¹Σ	C_∞v
1183	ClCN	chlorocyanogen	¹Σ	C_∞v
1184	BrCN	Cyanogen bromide	¹Σ	C_∞v
1185	ICN	Cyanogen iodide	¹Σ	C_∞v
1186	FBO	Boron monofluoride monoxide
1187	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1188	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1189	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1190	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1191	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1192	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1193	BeBr₂	Beryllium bromide
1194	CaBr₂	Calcium dibromide
1195	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1196	FCO	Carbonyl fluoride	²A^'	C_s
1197	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1198	ClCO	carbonyl monochloride	²A^'	C_s
1199	BF₂	Boron difluoride radical	²A₁	C_2v
1200	FNO	Nitrosyl fluoride	¹A^'	C_s
1201	ClNO	Nitrosyl chloride	¹A^'	C_s
1202	FNS	Thionitrosyl fluoride	¹A^'	C_s
1203	FSN	Thiazyl fluoride	¹A^'	C_s
1204	OPCl	Phosphorus oxychloride
1205	BrNO	Nitrosyl bromide	¹A^'	C_s
1206	CF₂	Difluoromethylene	¹A₁	D_∞h
1207	CF₂	Difluoromethylene	³B₁	C_2v
1208	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1209	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1210	CFCl	chlorofluoromethylene	¹A^'	C_s
1211	SiF₂	Silicon difluoride	¹A₁	C_2v
1212	SiF₂	Silicon difluoride	³B₁	C_2v
1213	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1214	CCl₂	dichloromethylene	¹A₁	C_2v
1215	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1216	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1217	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1218	GeF₂	Germanium difluoride	¹A₁	C_2v
1219	GeCl₂	Germanium dichloride	¹A₁	C_2v
1220	CBr₂	dibromomethylene	¹A₁	C_2v
1221	CBr₂	dibromomethylene	³B₁	C_2v
1222	FOO	Dioxygen monofluoride radical	²A^"	C_s
1223	FOO⁺	Fluorine dioxide cation
1224	ClOO	chloroperoxy radical	²A^"	C_s
1225	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1226	OClO	Chlorine dioxide	²B₁	D_∞h
1227	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1228	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1229	ClSO	Sulfur chloride oxide	²A^"	C_s
1230	ClS₂	Sulfur chloride	²A^"	C_s
1231	BrOO	Bromine dioxide
1232	OBrO	Bromine dioxide radical	²B₁	C_2v
1233	NF₂	Difluoroamino radical	²B₁	C_2v
1234	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1235	PF₂	Phosphorus difluoride
1236	PF₂⁺	Phosphorus difluoride cation
1237	FClO	chlorosyl fluoride	¹A^'	C_s
1238	F₂O	Difluorine monoxide	¹A₁	C_2v
1239	ClOF	Chlorine hypofluorite	¹A^'	C_s
1240	SF₂	sulfur difluoride	¹A₁	C_2v
1241	SF₂^-	sulfur difluoride anion	²A^'	C_s
1242	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1243	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1244	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1245	SCl₂	Sulfur dichloride	¹A₁	C_2v
1246	SeF₂	Selenium difluoride
1247	BrOCl	Bromine hypochlorite	¹A^'	C_s
1248	SeCl₂	Selenium Dichloride
1249	SBr₂	Sulfur dibromide
1250	SeBr₂	Selenium dibromide
1251	BrOBr	Bromine oxide	¹A₁	C_2v
1252	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1253	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1254	Br₃^-	tribromide anion
1255	SFCl	Sulfur chloride fluoride
1256	HCCF	Fluoroacetylene	¹Σ	C_∞v
1257	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1258	HCCCl	Chloroacetylene	¹Σ	C_∞v
1259	HCCBr	bromoacetylene	¹Σ	C_∞v
1260	HFCO	formyl fluoride	¹A^'	C_s
1261	HFCO⁺	formyl fluoride cation	²A^'	C_s
1262	COHCl	Formyl chloride	¹A^'	C_s
1263	COHBr	Formyl bromide	¹A^'	C_s
1264	BHF₂	Difluoroborane	¹A₁	C_2v
1265	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1266	CHCl₂	dichloromethyl radical	²B₁	C_2v
1267	CHCl₂	dichloromethyl radical	²A^'	C_s
1268	CHF₂	difluoromethyl radical	²A	C_s
1269	CHF₂⁺	difluoromethyl cation
1270	CHFCl	Chlorofluoromethyl radical
1271	CHFCl⁺	Chlorofluoromethyl cation
1272	CHCl₂⁺	dichloromethyl cation
1273	CHBr₂	dibromomethyl radical
1274	HOClO	Chlorous acid	¹A	C₁
1275	NHF₂	difluoramine
1276	NHCl₂	dichloroamine
1277	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1278	CH₂FCl	fluorochloromethane	¹A^'	C_s
1279	SiH₂F₂	difluorosilane
1280	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1281	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1282	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1283	CH₂FI	fluoroiodomethane
1284	CH₂Br₂	dibromomethane	¹A₁	C_2v
1285	CH₂I₂	Diiodomethane
1286	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1287	CH₃MgBr	Methyl Magnesium Bromide
1288	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1289	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1290	C₂H₃Br	vinyl bromide	¹A^'	C_s
1291	CH₂FOH	fluoromethanol
1292	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1293	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1294	CHClCH₃	1-chloroethyl radical	²A	C₁
1295	C₂H₅F	fluoroethane	¹A^'	C_s
1296	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1297	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1298	C₂H₅I	Ethyl iodide
1299	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1300	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1301	C₄	Carbon tetramer	³Σ_g	D_∞h
1302	C₄	Carbon tetramer
1303	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1304	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1305	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1306	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1307	C₄H₄	cyclobutadiene	¹A_g	D_2h
1308	C₄H₄	Tetrahedrane
1309	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1310	C₄H₆	1-Methylcyclopropene	¹A	C₁
1311	C₄H₆	Cyclobutene	¹A₁	C_2v
1312	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1313	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1314	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1315	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1316	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1317	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1318	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1319	C₄H₈	methylcyclopropane	¹A^'	C_s
1320	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1321	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1322	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1323	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1324	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1325	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1326	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1327	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1328	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1329	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1330	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1331	Li₃N	trilithium nitride	¹A^'	D_3h
1332	Li₃N	trilithium nitride	¹A₁	C_3v
1333	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1334	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1335	P₄	Phosphorus tetramer	¹A₁	T_d
1336	As₄	Arsenic tetramer	¹A₁	T_d
1337	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1338	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1339	H₂CNCN	cyanamide, methylene
1340	HNCCNH	Ethenediimine
1341	C₃H₃N	acrylonitrile	¹A^'	C_s
1342	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1343	CH₃N₃	methyl azide	¹A^'	C_s
1344	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1345	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1346	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1347	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1348	CH₅N₃	Guanidine	¹A	C₁
1349	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1350	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1351	H₂NCHCHNH₂	diaminoethylene
1352	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1353	CH₆N₃⁺	guanidinium	¹A₁	D₃
1354	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1355	CH₇N₃	triaminomethane
1356	C₄H₈	cyclobutane	¹A₁	D_2d
1357	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1358	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1359	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1360	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1361	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1362	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1363	N(SiH₃)₃	trisilylamine
1364	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1365	(CH₃)₃NH⁺	protonated trimethyl amine
1366	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1367	Na₂O₂	disodium dioxide
1368	K₂O₂	dipotassium dioxide
1369	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1370	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1371	ONNO	NO dimer	¹A_g	trans C2H
1372	ONNO	NO dimer	¹A₁	cis C2V
1373	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1374	CO₃^--	carbonate	¹A₁^'	D_3h
1375	CS₃^--	Carbonotrithioate
1376	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1377	NO₃^-	nitrate anion	¹A₁^'	D_3h
1378	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1379	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1380	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1381	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1382	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1383	SO₃^--	Sulfate dianion
1384	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1385	SeO₃	selenium trioxide	¹A₁^'	D_3h
1386	S₄	Sulfur tetramer
1387	S₄	Sulfur tetramer
1388	S₄	Sulfur tetramer
1389	HCO₃^-	bicarbonate anion
1390	HNO₃	Nitric acid	¹A^'	C_s
1391	HSO₃	Hydroxysulfonyl radical	²A	C₁
1392	NH₂NO₂	nitramide	¹A^'	C_s
1393	C₃H₂O	Propadienal
1394	C₃H₂O	Propadienal
1395	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1396	H₂CO₃	Carbonic acid	¹A₁	C_2v
1397	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1398	H₂SO₃	Sulfurous acid	¹A^'	C_s
1399	C₂H₃NO	Nitrosoethylene
1400	CH₃NCO	methylisocyante
1401	HOCH₂CN	cyanomethanol
1402	CH₃COO^-	acetate anion	¹A^'	eclipsed
1403	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1404	CH₃ONO	Methyl nitrite	¹A^'	C₁
1405	NH₂COOH	Carbamic acid	¹A^'	C_s
1406	NH₂COOH	Carbamic acid	¹A	C₁
1407	H₃BO₃	Boric acid	¹A^'	C_3h
1408	H₃AlO₃	Aluminum hydroxide
1409	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1410	C₃H₄O	allenol	¹A^'	C_s
1411	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1412	CH₂CHCHO	Acrolein	¹A^'	C_s
1413	CH₂CHCHO	Acrolein
1414	NH₂CONH₂	Urea	¹A	C₂
1415	NH₂CONH₂	Urea	¹A^'	C_s
1416	NH₂CONH₂	Urea	¹A₁	C_2v
1417	NH₂CSNH₂	Thiourea	¹A	C₂
1418	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1419	CH₃COOH	Acetic acid	¹A^'	C_s
1420	CH₃OCHO	methyl formate	¹A^'	C_s
1421	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1422	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1423	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1424	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1425	CH₂C(OH)NH₂	1-amino vinyl alchohol
1426	CH₃C(OH)=NH	Ethaninidic acid
1427	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1428	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1429	CH₃CONH₂	Acetamide	¹A^'	C₁
1430	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1431	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1432	CH₃CSNH₂	Ethanethioamide
1433	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1434	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1435	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1436	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1437	C₃H₅OH	Cyclopropanol	¹A	C₁
1438	C₃H₆O	2-Propen-1-ol	¹A	C₁
1439	C₃H₆O	Acetone enol	¹A^'	C_s
1440	C₃H₆O	Oxetane	¹A₁	C_2v
1441	C₃H₆O	Oxetane	¹A^'	C_s
1442	C₃H₆O	Propylene oxide	¹A	C₁
1443	CH₃CH₂CHO	Propanal	¹A^'	C_s
1444	CH₃COCH₃	Acetone	¹A₁	C_2v
1445	CH₃COCH₃^-	acetone anion	²A^'	C_s
1446	C₃H₆S	Thietane	¹A^'	C_s
1447	C₃H₆S	Thiirane, methyl-	¹A	C₁
1448	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1449	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1450	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1451	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1452	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1453	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1454	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1455	C₃H₇OH	1-Propanol	¹A^'	C_s
1456	C₃H₇OH	1-Propanol
1457	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1458	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1459	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1460	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1461	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1462	Li₂F₂	Lithium fluoride dimer
1463	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1464	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1465	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1466	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1467	FNO₂	Nitryl fluoride	¹A₁	C_2v
1468	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1469	ClNO₂	Nitryl chloride	¹A₁	C_2v
1470	ClONO	chlorine nitrite	¹A^'	CS cis
1471	BrONO	Bromine nitrite	¹A^'	CS trans
1472	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1473	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1474	CF₂O	Carbonic difluoride	¹A₁	C_2v
1475	CF₂O⁺	Carbonic difluoride cation
1476	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1477	CCl₂O	Phosgene	¹A₁	C_2v
1478	Cl₂CS	Thiophosgene	¹A₁	C_2v
1479	COBr₂	Carbonic dibromide	¹A₁	C_2v
1480	BF₃	Borane, trifluoro-	¹A^'	D_3h
1481	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1482	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1483	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1484	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1485	BF₃⁺	boron trifluoride cation
1486	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1487	BClF₂	Chlorodifluoroborane
1488	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1489	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1490	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1491	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1492	BCl₃⁺	Boron Trichloride cation
1493	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1494	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1495	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1496	BBr₃	Boron tribromide	¹A₁^'	D_3h
1497	ClO₃^-	chlorate anion	¹A₁	C_3v
1498	CF₃	Trifluoromethyl radical	²A₁	C_3v
1499	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1500	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1501	CF₂Cl	difluorochloromethyl radical
1502	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1503	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1504	CFCl₂	dichlorofluoromethyl radical
1505	CCl₃	Trichloromethyl radical	²A₁	C₃
1506	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1507	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1508	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1509	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1510	CBr₃	tribromomethyl radical
1511	FOOF	Perfluoroperoxide	¹A	C₂
1512	ClO₂F	Chloryl fluoride	¹A^'	C_s
1513	F₂SO	Thionyl Fluoride	¹A^'	C_s
1514	ClOOCl	Dichlorine dioxide	¹A	C₂
1515	FSSF	Difluorodisulfane	¹A	C₂
1516	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1517	SOCl₂	thionyl chloride	¹A^'	C_s
1518	SSCl₂	Thiothionyl chloride
1519	SeOCl₂	selenium oxychloride	¹A^'	C_s
1520	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1521	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1522	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1523	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1524	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1525	NCl₃	nitrogen trichloride	¹A₁	C_3v
1526	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1527	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1528	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1529	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1530	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1531	NI₃	Nitrogen triiodide
1532	PI₃	Phosphorus triiodide
1533	ClSSCl	Disulfur dichloride	¹A	C₂
1534	SF₃	Sulfur trifluoride	²A^'	C_s
1535	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1536	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1537	BrF₃	Bromine trifluoride	¹A₁	C_2v
1538	HClO₃	Chloric Acid	¹A^'	C_s
1539	HClO₃	Chloric Acid	¹A	C₁
1540	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1541	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1542	SiHF₃	trifluorosilane
1543	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1544	CDCl₃	trichloromethane-d	¹A₁	C_3v
1545	CHCl₃	Chloroform	¹A₁	C_3v
1546	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1547	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1548	CHFClBr	fluorochlorobromomethane	¹A	C₁
1549	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1550	CHBr₂F	dibromofluoromethane
1551	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1552	CHBr₃	bromoform	¹A₁	C_3v
1553	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1554	AsF₃H⁺	Arsenic trifluoride, protonated
1555	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1556	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1557	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1558	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1559	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1560	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1561	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1562	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1563	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1564	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1565	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1566	CH₃COF	Acetyl fluoride	¹A^'	NULL
1567	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1568	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1569	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1570	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1571	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1572	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1573	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1574	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1575	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1576	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1577	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1578	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1579	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1580	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1581	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1582	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1583	CH₂CHCH₂F	Allyl Fluoride
1584	CH₂CHCH₂F	Allyl Fluoride
1585	CH₃CHCHF	trans-1-Fluoro-1-propene
1586	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1587	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1588	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1589	CH₂FCH₂OH	2-fluoroethanol
1590	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1591	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1592	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1593	CH₂FCH₂CH₃	1-Fluoropropane
1594	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1595	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1596	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1597	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1598	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1599	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1600	B₅H₉	pentaborane9
1601	C₅H₄	pentatetraene
1602	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1603	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1604	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1605	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1606	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1607	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1608	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1609	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1610	C₅H₆	Propellane	¹A₁	D_3h
1611	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1612	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1613	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1614	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1615	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1616	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1617	C₅H₈	1,4-Pentadiene	¹A	C₂
1618	C₅H₈	1-pentyne	¹A^'	C_s
1619	C₅H₈	2,3-Pentadiene	¹A	C₁
1620	C₅H₈	Bicyclo[1.1.1]pentane
1621	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1622	C₅H₈	Cyclopentene	¹A^'	C_s
1623	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1624	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1625	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1626	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1627	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1628	C₅H₁₀	Cyclopentane	¹A	C₁
1629	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1630	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1631	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1632	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1633	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1634	C₅H₁₂	Pentane	¹A₁	C_2v
1635	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1636	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1637	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1638	C₃H₂N₂	Malononitrile	¹A₁	C_s
1639	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1640	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1641	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1642	C₄H₄N	pyrrolide radical	²A₂	C_2v
1643	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1644	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1645	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1646	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1647	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1648	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1649	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1650	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1651	C₄H₅N	Pyrrole	¹A₁	C_2v
1652	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1653	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1654	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1655	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1656	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1657	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1658	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1659	C₅H₈	Spiropentane	¹A₁	D_2d
1660	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1661	C₄H₉N	Pyrrolidine	¹A^'	C_s
1662	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1663	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1664	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1665	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1666	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1667	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1668	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1669	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1670	B₂O₃	diboron trioxide
1671	B₂O₃	diboron trioxide
1672	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1673	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1674	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1675	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1676	PO₄^---	phosphate	¹A₁	T_d
1677	SO₄^--	sulfate	¹A₁	T_d
1678	HOONO₂	peroxy nitric acid	¹A	C₁
1679	HSO₄^-	bisulfate anion	¹A^'	C_s
1680	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1681	CHOCOOH	oxo acetic acid	¹A^'	C_s
1682	CHOOCHO	diformyl ether
1683	H₂SO₄	Sulfuric acid	¹A	C₁
1684	H₂SeO₄	Selenic acid	¹A	C₂
1685	C₃H₃NO	Isoxazole	¹A^'	C_s
1686	C₃H₃NO	Oxazole	¹A^'	C_s
1687	C₃H₃NS	Thiazole
1688	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1689	H₃PO₄	Phosphoric Acid	¹A	C₃
1690	C₄H₄O	Furan	¹A₁	C₂
1691	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1692	C₄H₄S	Thiophene	¹A₁	C_2v
1693	C₄H₄Se	selenophene
1694	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1695	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1696	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1697	C₃H₄O₂	propanedial	¹A	C₁
1698	C₃H₄O₂	propenalol	¹A^'	C_s
1699	HOCHCCHOH	allenediol	¹A	C₂
1700	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1701	C₂H₄O₃	trioxolane124	¹A	C₂
1702	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1703	CH₂CHCONH₂	Acrylamide	¹A	C_s
1704	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1705	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1706	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1707	H₂NCH₂COOH	Glycine	¹A^'	C_s
1708	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1709	C₄H₆O	cis-2-butenal	¹A	C_s
1710	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1711	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1712	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1713	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1714	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1715	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1716	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1717	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1718	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1719	CH₂CHSCHCH₂	Divinyl sulfide
1720	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1721	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1722	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1723	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1724	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1725	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1726	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1727	C₃H₇NO	dimethylformamide	¹A^'	C_s
1728	C₃H₇NO	Propanamide	¹A^'	C₁
1729	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1730	C₄H₈O	Cyclobutanol	¹A^'	C₁
1731	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1732	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1733	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1734	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1735	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1736	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1737	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1738	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1739	C₃H₈O₂	Propylene glycol	¹A	C₁
1740	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1741	C₄H₁₀O	1-Butanol	¹A^'	C_s
1742	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1743	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1744	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1745	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1746	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1747	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1748	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1749	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1750	C₄H₉SH	1-Butanethiol
1751	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1752	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1753	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1754	FNO₃	Fluorine nitrate	¹A^'	C_s
1755	ClONO₂	Chlorine nitrate	¹A^'	C_s
1756	BrONO₂	Bromine nitrate	¹A^'	C_s
1757	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1758	ClO₄^-	perchlorate anion	¹A₁	T_d
1759	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1760	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1761	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1762	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1763	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1764	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1765	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1766	CF₄	Carbon tetrafluoride	¹A₁	T_d
1767	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1768	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1769	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1770	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1771	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1772	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1773	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1774	CCl₄	Carbon tetrachloride	¹A₁	T_d
1775	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1776	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1777	CBrCl₂F	bromodichlorofluoromethane
1778	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1779	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1780	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1781	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1782	CBr₂ClF	dibromochlorofluoromethane
1783	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1784	CCl₃I	trichloroiodomethane
1785	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1786	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1787	CBr₄	Carbon tetrabromide	¹A₁	T_d
1788	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1789	GeBr₄	Germanium tetrabromide
1790	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1791	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1792	SeF₄	Selenium tetrafluoride
1793	SCl₄	Sulfur tetrachloride
1794	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1795	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1796	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1797	HClO₄	perchloric acid	¹A	C_s
1798	HSO₃F	Fluorosulfonic acid	¹A	C₁
1799	CF₃OH	trifluoromethanol	¹A^'	C_s
1800	CH₂ClCCCl	1,3-dichloropropyne
1801	CHCl₂CCH	3,3-dichloropropyne
1802	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1803	CHCl₂CHO	dichloroacetaldehyde
1804	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1805	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1806	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1807	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1808	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1809	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1810	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1811	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1812	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1813	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1814	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1815	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1816	CH₂FCH₂CH₂F	1,3-difluoropropane
1817	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1818	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1819	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1820	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1821	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1822	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1823	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1824	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1825	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1826	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1827	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1828	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1829	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1830	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1831	C₂H₂N₂O	Furazan
1832	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1833	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1834	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1835	C₆H₄	Benzyne	¹A₁	C_2v
1836	C₆H₅	phenyl	²A₁	C_2v
1837	C₆H₅^-	phenyl anion	¹A₁	C_2v
1838	C₆H₆	Prismane
1839	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1840	C₆H₆	Benzene	¹A_1g	D_6h
1841	C₆H₆	Benzvalene	¹A₁	C_2v
1842	C₆H₆	Dewar Benzene
1843	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1844	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1845	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1846	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1847	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1848	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1849	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1850	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1851	C₆H₁₀	cyclohexene	¹A	C₂
1852	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1853	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1854	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1855	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1856	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1857	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1858	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1859	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1860	C₆H₁₂	Cyclohexane	¹A	twist boat
1861	C₆H₁₂	hex-1-ene	¹A^'	C_s
1862	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1863	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1864	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1865	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1866	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1867	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1868	B₃N₃H₆	borazine	¹A₁^'	D_3h
1869	C₆H₆	Fulvene	¹A₁	C_2v
1870	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1871	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1872	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1873	C₅H₁₁N	Piperidine	¹A^'	NH axial
1874	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1875	C₂O₄^--	oxalate anion	¹A₁	D_2d
1876	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1877	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1878	C₃H₂O₃	vinylene carbonate
1879	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1880	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1881	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1882	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1883	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1884	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1885	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1886	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1887	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1888	C₅H₆O	2H-Pyran
1889	C₅H₆O	2-methylfuran	¹A^'	C_s
1890	C₅H₆O	3-Methylfuran	¹A^'	C_s
1891	C₅H₆O	Pentadienal
1892	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1893	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1894	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1895	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1896	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1897	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1898	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1899	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1900	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1901	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1902	C₃H₇ONO	Propyl nitrite	¹A	C₁
1903	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1904	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1905	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1906	C₅H₈O	Cyclopentanone	¹A	C₂
1907	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1908	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1909	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1910	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1911	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1912	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1913	C₅H₁₀O	Pentanal	¹A^'	C₁
1914	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1915	C₅H₁₂O	3-Pentanol	¹A	C₁
1916	C₄F₂	difluorobutadiyne
1917	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1918	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1919	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1920	C₂ClF₃	Ethene, chlorotrifluoro-
1921	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1922	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1923	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1924	C₂Br₄	tetrabromoethene
1925	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1926	SiF₅^-	silicon pentafluoride anion
1927	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1928	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1929	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1930	SF₅	Sulfur pentafluoride	²A₁	C_4v
1931	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1932	BrF₅	bromine pentafluoride	¹A₁	C_4v
1933	IF₅	pentafluoroiodine
1934	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1935	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1936	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1937	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1938	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1939	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1940	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1941	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1942	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1943	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1944	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1945	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1946	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1947	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1948	C₄H₈O₂	Butanoic acid	¹A	C₁
1949	C₆H₅CH₂	benzyl radical	²B₁	C_s
1950	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1951	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1952	C₆H₅CH₃	toluene	¹A^'	C_s
1953	C₇H₈	Norbornadiene	¹A₁	C_2v
1954	C₇H₁₂	Norbornane	¹A₁	C_2v
1955	C₇H₁₄	cycloheptane	¹A	C₂
1956	C₇H₁₆	2-methylhexane	¹A	C₁
1957	C₇H₁₆	3-methylhexane	¹A	C₁
1958	C₇H₁₆	heptane	¹A₁	C_2v
1959	CH(CN)₃	tricyanomethane
1960	HN=C=C(CN)₂	Dicyanoketenimine
1961	C₆H₁₃N	cyclohexanamine	¹A	C₁
1962	C₆H₁₅N	triethylamine	¹A	C₃
1963	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1964	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1965	C₅H₄O₂	furfural	¹A^'	OCCO cis
1966	C₅H₄O₂	furfural	¹A^'	OCCO trans
1967	C₆H₅OH	phenol	¹A^'	C_s
1968	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1969	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1970	C₅H₈O₂	Acetylacetone	¹A	C₂
1971	C₇H₁₀	Norbornene
1972	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1973	C₆H₁₂O	Oxepane
1974	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1975	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1976	F₂CCCF₂	tetrafluoroallene
1977	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1978	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1979	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1980	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1981	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1982	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1983	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1984	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1985	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1986	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1987	C₆H₅Br	bromobenzene	¹A₁	C_2v
1988	C₈H₆	Calicene	¹A₁	C_2v
1989	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1990	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1991	C₈H₆	Pentalene	¹A_g	C_2h
1992	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1993	C₈H₈	cubane	¹A_1G	O_h
1994	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1995	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1996	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1997	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1998	C₈H₁₆	cyclooctane	¹A₁	D_4d
1999	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2000	C₈H₁₈	Octane	¹A_G	C_2h
2001	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2002	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2003	S₄N₄	Tetrasulfur tetranitride
2004	S₈	Octasulfur	¹A₁	D_4d
2005	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2006	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2007	C₆H₅OCH₃	Anisole	¹A^'	C_s
2008	C₅H₉NO₂	Proline	¹A	C₁
2009	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2010	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2011	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2012	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2013	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2014	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2015	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2016	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2017	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2018	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2019	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2020	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2021	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2022	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2023	C₆H₄Cl₂	1,4-dichlorobenzene
2024	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2025	C₉H₈	Indene	¹A^'	C_s
2026	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2027	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2028	C₉H₂₀	Nonane	¹A₁	C_2v
2029	C(CN)₄	tetracyanomethane	¹A₁	T_d
2030	C₅H₄N₄	purine	¹A	C_s
2031	C₈H₇N	Indole	¹A^'	C_s
2032	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2033	C₆H₅COOH	benzoic acid	¹A^'	C_s
2034	CH₃COC₆H₅	acetophenone	¹A	C₁
2035	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2036	C₃F₆	hexafluoropropene
2037	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2038	C₈H₁₈O	1-Octanol
2039	C₁₀H₈	Azulene	¹A₁	C_2v
2040	C₁₀H₈	naphthalene	¹A_g	D_2h
2041	C₁₀H₁₀	bullvalene
2042	C₁₀H₁₆	adamantane	¹A₁	T_d
2043	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2044	C₁₀H₂₂	Decane	¹A_G	C_2h
2045	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2046	C₄F₆	perfluorobutadiene	¹A	C₂
2047	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2048	C₃F₈	perfluoropropane	¹A₁	C_2v
2049	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2050	C₁₂H₈	biphenylene	¹A_g	D_2h
2051	C₁₂H₁₀	biphenyl	¹A	D₂
2052	C₁₂H₁₀	Heptalene	¹A	C₂
2053	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2054	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2055	S₂F₁₀	disulphur decafluoride
2056	C₁₃H₁₀	Fluorene
2057	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2058	C₁₄H₁₄	Bibenzyl	¹A	C₂
2059	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2060	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2061	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2062	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2063	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2064	C₆₀	Buckminsterfullerene	¹A_G	I_h

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	Li₂⁺	lithium diatomic cation	li2+
29	Cu₂	Copper diatomic	cu2
30	TiN	Titanium mononitride	tin
31	SbN	Antimony nitride	sbn
32	SeS^-	selenium monosulfide anion	ses-
33	SeS⁺	selenium monosulfide cation	ses+
34	TeO	Tellurium monoxide	teo
35	Se₂⁺	selenium diatomic cation	se2+
36	Te₂	Tellurium diatomic	te2
37	H₂ONH₃	Water Ammonia Dimer	h2onh3
38	LiBr⁺	lithium bromide cation	libr+
39	KI	Potassium Iodide	ki
40	ZnF^-	Zinc monofluoride anion	znf-
41	ZnF⁺	Zinc monofluoride cation	znf+
42	AlI	Aluminum monoiodide	ali
43	SbF	Antimony monofluoride	sbf
44	SbCl	Antimony monochloride	sbcl
45	IO	Iodine monoxide	io
46	BrF⁺	bromine fluoride cation	brf+
47	HOI	Hypoiodous acid	hoi
48	FHF	Hydrogen difluoride	fhf
49	SiH₃I	Silyl Iodide	sih3i
50	C₃H₃⁺	cyclopropenyl cation	cpr+
51	CuCN	Copper cyanide	cucn
52	HCNN	diazomethyl radical	hcnn
53	NH₂BHNH₂	diaminoborane	nh2bhnh2
54	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
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	CH₃OHH₂O	methanol water dimer	ch3ohh2o
63	H₂OCH₃OH	water methanol dimer	h2och3oh
64	INO	Nitrosyl iodide	ino
65	I₃^-	triiodide	i3-
66	CH₂ClI	chloroiodomethane	ch2cli
67	CH₂BrI	bromoiodomethane	ch2bri
68	CH₂CHF⁺	fluoroethene cation	ch2chf+
69	C₂H₃I	Vinyl iodide	c2h3i
70	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
71	XeF₂	Xenon difluoride	xef2
72	B(CH₃)₃	trimethylborane	bme3
73	SiH(CH₃)₃	trimethylsilane	trimsi
74	C₃H₇N	Azetidine	azet
75	Li₂O₂	dilithium dioxide	li2o2
76	CO₃	Carbon trioxide	co3
77	TeO₃	Tellurium trioxide	teo3
78	C₂H₂CO	cyclopropenone	c2h2co
79	HCCCHO	2-propynal	hcccho
80	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
81	H₂CS₃	thiocarbonic acid	h2cs3
82	C₃H₄O	2-Propyn-1-ol	c107197
83	C₃H₄O	Methylketene	c6004440
84	NH₂CONH₂⁺	Urea cation	urea+
85	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
86	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
87	HCOOHH₂O	Formic acid water dimer	hcoohh2o
88	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
89	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
90	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
91	Na₂F₂	Sodium Fluoride Dimer	na2f2
92	AlBr₃	Aluminum Bromide	albr3
93	ClO₃	Chlorine trioxide	clo3
94	BrO₃^-	Bromate anion	bro3-
95	SbF₃	Antimony Trifluoride	sbf3
96	SbCl₃	Antimony Trichloride	sbcl3
97	AsBr₃	Arsenic tribromide	asbr3
98	IF₃	iodone trifluoride	if3
99	CHF₂I	difluoroiodomethane	chf2i
100	CHFClI	fluorochloroiodomethane	chfcli
101	CHCl₂I	dichloroiodomethane	chcl2i
102	CHI₃	Iodoform	chi3
103	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
104	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
105	CH₂CFCH₃	2-fluoropropene	2fpro
106	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
107	C₅H₇	1,3-pentadienyl radical	pdyl
108	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
109	C₂H₃N₃	1H-1,2,4-Triazole	c288880
110	C₄H₅N	2H-pyrrole	pyrrole2
111	C₄H₅N	3H-pyrrole	pyrrole3
112	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
113	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
114	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
115	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
116	C₄H₄O⁺	Furan cation	furan+
117	C₄H₈O	Furan, tetrahydro-	thf
118	C₄H₁₀O⁺	1-Butanol cation	butanol1+
119	CCl₄⁺	Carbon tetrachloride cation	ccl4+
120	CFClBrI	fluorochlorobromoiodomethane	cfclbri
121	CF₂I₂	difluorodiiodomethane	cf2i2
122	CCl₂I₂	dichlorodiiodomethane	ccl2i2
123	CBr₃I	tribromoiododmethane	cbr3i
124	CI₄	tetraiodomethane	ci4
125	SiI₄	silicon tetraiodide	sii4
126	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
127	CHClCCHCl	1,3-dichloroallene	chclcchcl
128	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
129	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
130	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
131	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
132	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
133	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
134	C₄H₉F	1-fluorobutane	butaf1
135	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
136	XeF₄	Xenon tetrafluoride	xef4
137	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
138	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
139	C₆H₆	2,4-Hexadiyne	hexadiyne
140	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
141	C₆H₆⁺	Benzene cation	c6h6+
142	C₆H₈	(E)-hexa-1,3,5-triene	c821078
143	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
144	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
145	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
146	C₆H₈	3-Methylenecyclopentene	c930267
147	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
148	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
149	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
150	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
151	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
152	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
153	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
154	C₆H₁₀	1-Hexyne	hexyne1
155	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
156	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
157	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
158	C₆H₁₀	2-Hexyne	c764352
159	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
160	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
161	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
162	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
163	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
164	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
165	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
166	C₆H₁₂	3-methylenepentane	c760214
167	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
168	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
169	C₆H₁₂	Cyclopentane, methyl-	c96377
170	C₆H₁₂	Ethylcyclobutane	c4806615
171	C₆H₁₄	Hexane	hexane
172	C₆H₁₄	Pentane, 2-methyl-	penta2
173	C₆H₁₄	Pentane, 3-methyl-	penta3
174	C₄N₂	2-Butynedinitrile	c4n2
175	C₃H₃N₃	1,3,5-Triazine	triazine135
176	CH₃N₅	5-Aminotetrazole	c4418615
177	C₄H₄N₂	1,3-Diazine	diazine13
178	C₄H₄N₂	Pyridazine	pyridazine
179	C₄H₄N₂	Succinonitrile	c110612
180	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
181	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
182	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
183	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
184	C₅H₅N	E-2,4-pentadienenitrile	bdcn
185	C₅H₅N	Pyridine	pyridine
186	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
187	C₅H₇N	(E)-2-Pentenenitrile	c26294984
188	C₅H₇N	(E)-3-Pentenenitrile	c16529661
189	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
190	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
191	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
192	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
193	C₅H₉N	Pentanenitrile	c110598
194	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
195	C₅H₁₁N	Cyclopentanamine	cypentam
196	C₄H₁₂N₂	1,2-Butanediamine	c4426486
197	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
198	Li₂CO₃	Lithium Carbonate	li2co3
199	C₄H₄O₂	2(5H)-Furanone	furanone
200	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
201	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
202	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
203	C₄H₅NO	3-Methylisoxazole	isox3m
204	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
205	C₄H₅NS	4-Methylthiazole	c693958
206	C₅H₆S	Thiophene, 2-methyl-	c554143
207	C₅H₆S	Thiophene, 3-methyl-	c616444
208	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
209	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
210	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
211	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
212	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
213	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
214	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
215	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
216	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
217	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
218	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
219	C₄H₇NO	Methacrylamide	c79390
220	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
221	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
222	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
223	NH₂COOC₂H₅	Urethane	urethane
224	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
225	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
226	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
227	NH₂CONHC₂H₅	Urea, ethyl-	c625525
228	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
229	C₄H₈O₂	1,4-Dioxane	dioxan14
230	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
231	C₄H₈OS	s-Ethyl thioacetate	c625605
232	C₃H₈O₃	1,2,3-Propanetriol	glycerin
233	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
234	C₄H₉NO	Butanamide	c541355
235	C₄H₉NO	Propanamide, 2-methyl-	c563837
236	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
237	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
238	C₅H₁₀O	2-Pentanone	mpk
239	C₅H₁₀O	Cyclopentanol	c96413
240	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
241	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
242	C₅H₁₀S	Cyclopentanethiol	c1679078
243	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
244	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
245	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
246	C₄H₁₀O₂	1,3-Butanediol	budiol13
247	C₄H₁₀O₂	1,4-Butanediol	budiol14
248	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
249	C₄H₁₀OS	Diethyl sulfoxide	c70291
250	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
251	C₄H₁₁NO	Diethylhydroxylamine	c3710847
252	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
253	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
254	C₅H₁₂O	1-Pentanol	pentanol1
255	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
256	C₅H₁₂O	2-Pentanol	peol2
257	C₅H₁₂O	Butane, 1-methoxy-	meobu
258	C₅H₁₂O	Propane, 1-ethoxy-	proet
259	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
260	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
261	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
262	C₅H₁₂S	1-Pentanethiol	c110667
263	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
264	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
265	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
266	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
267	C₅H₁₂S	Ethyl propyl sulfide	c4110503
268	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
269	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
270	CF₃CN	Acetonitrile, trifluoro-	cf3cn
271	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
272	C₂F₄	Tetrafluoroethylene	c2f4
273	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
274	C₂FCl₃	fluorotrichloroethene	c2fcl3
275	C₂Cl₄	Tetrachloroethylene	c2cl4
276	PCl₅	Phosphorus pentachloride	pcl5
277	SbCl₅	Antimony pentachloride	sbcl5
278	ClF₅	chlorinepentafluoride	clf5
279	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
280	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
281	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
282	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
283	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
284	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
285	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
286	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
287	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
288	C₇H₈	cycloheptatriene	cht
289	C₇H₈	Quadricyclane	qucy
290	C₆H₇N	2-Methylpyridine	mp
291	C₆H₅NH₂	aniline	aniline
292	C₆H₁₃N	2-Methylpiperidine	pip2m
293	N₂O₅	Dinitrogen pentoxide	n2o5
294	C₆H₅O	phenoxy radical	phenoxy
295	C₅H₅NO	2(1H)-Pyridinone	c72762006
296	C₅H₅NO	2(3H)-Pyridinone	c9000048
297	C₅H₅NO	2(5H)-Pyridinone	c9000037
298	C₅H₅NO	2-Pyridinol	c109104
299	C₅H₅NO	3(2H)-Pyridinone	c9000004
300	C₅H₅NO	3(4H)-Pyridinone	c9000026
301	C₅H₅NO	3(6H)-Pyridinone	c9000015
302	C₅H₅NO	3-Pyridinol	c109002
303	C₅H₅NO	4(1H)-Pryidinone	c9000060
304	C₅H₅NO	4(3H)-Pryidinone	c9000059
305	C₅H₅NO	4-Pyridinol	c626642
306	C₆H₆O	2,4-Cyclohexadienone	c24599573
307	C₆H₅SH	Benzenethiol	phsh
308	C₄H₈O₂S	Sulfolane	sulfolane
309	CH(C₂H₃)₃	trivinyl methane	tvm
310	C₆H₁₂O	hexanal	c6h12o
311	CF₃COCl	trifluoroacetyl chloride	cf3cocl
312	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
313	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
314	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
315	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
316	CH₃C₆H₄CH₃	meta-xylene	mxylene
317	CH₃C₆H₄CH₃	paraxylene	pxylene
318	C₄O₄^--	squarate dianion	c4o4--
319	C₄H₄N₂O₂	Uracil	uracil
320	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
321	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
322	IF₇	Iodine heptafluoride	if7
323	C₆H₄F₂	metadifluorobenzene	mdfb
324	C₆H₅NO₂	Nitrobenzene	c6h5no2
325	C₆N₄^-	tetracyanoethylene anion	tcne-
326	Fe(CO)₅	Iron pentacarbonyl	ipc
327	Fe(C₅H₅)₂	ferrocene	fecp2
328	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
329	C₁₂H₈	Acenaphthylene	acenaph
330	C₁₄H₁₀	Phenanthrene	phenanthrene
331	C₁₈H₁₂	Tetracene	tetracene

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